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{
"id": "mp-1025732",
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{
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{
"id": "mp-1518396",
"created_at": "2022-09-04T14:39:58.769563Z",
"structure_string": "K1 Pr1 Hf1 Sn1 O6\n1.0\n0.000000 -4.106265 -4.106265\n4.106265 0.000000 -4.106265\n4.106265 -4.106265 0.000000\nK Pr Hf Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749826 0.250174 0.250174 O\n0.250174 0.749826 0.749826 O\n0.749826 0.250174 0.749826 O\n0.250174 0.749826 0.250174 O\n0.749826 0.749826 0.250174 O\n0.250174 0.250174 0.749826 O\n",
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"formula_full": "K1 Pr1 Hf1 Sn1 O6",
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{
"id": "mp-669466",
"created_at": "2022-09-04T14:39:48.824967Z",
"structure_string": "Ag8 N8 O24\n1.0\n7.077779 0.000000 0.000000\n0.000000 7.419143 0.000000\n0.000000 0.000000 10.226522\nAg N O\n8 8 24\ndirect\n0.868774 0.509931 0.129410 Ag\n0.634265 0.010483 0.128487 Ag\n0.365735 0.510483 0.371513 Ag\n0.131226 0.009931 0.370590 Ag\n0.865735 0.989517 0.628487 Ag\n0.134265 0.489517 0.871513 Ag\n0.631226 0.490069 0.629410 Ag\n0.368774 0.990069 0.870590 Ag\n0.628751 0.364079 0.905844 N\n0.880672 0.856790 0.909510 N\n0.128751 0.135921 0.094156 N\n0.871249 0.635921 0.405844 N\n0.380672 0.643210 0.090490 N\n0.619328 0.143210 0.409510 N\n0.119328 0.356790 0.590490 N\n0.371249 0.864079 0.594156 N\n0.016343 0.291826 0.680992 O\n0.255494 0.527578 0.119562 O\n0.487751 0.793295 0.672932 O\n0.627856 0.322653 0.026491 O\n0.127856 0.177347 0.973509 O\n0.872144 0.677347 0.526491 O\n0.512249 0.293295 0.827068 O\n0.516343 0.208174 0.319008 O\n0.372144 0.822653 0.473509 O\n0.245730 0.019346 0.136108 O\n0.483657 0.708174 0.180992 O\n0.404707 0.688868 0.971982 O\n0.745730 0.480654 0.863892 O\n0.987751 0.706705 0.327068 O\n0.095293 0.311132 0.471982 O\n0.012249 0.206705 0.172932 O\n0.754270 0.519346 0.363892 O\n0.244506 0.472422 0.619562 O\n0.744506 0.027578 0.380438 O\n0.755494 0.972422 0.880438 O\n0.983657 0.791826 0.819008 O\n0.904707 0.811132 0.028018 O\n0.254270 0.980654 0.636108 O\n0.595293 0.188868 0.528018 O\n",
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"formula_full": "Ag8 N8 O24",
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"spacegroup": 19
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{
"id": "mp-686208",
"created_at": "2022-09-04T14:39:45.707999Z",
"structure_string": "Li80 Si16 N48\n1.0\n8.170761 0.000000 0.000000\n-2.711363 7.733805 0.000000\n-2.617100 -3.817809 20.118530\nLi Si N\n80 16 48\ndirect\n0.058088 0.593475 0.920405 Li\n0.120505 0.091533 0.922324 Li\n0.334837 0.794476 0.922014 Li\n0.442615 0.712778 0.829002 Li\n0.407108 0.945386 0.586742 Li\n0.296948 0.576419 0.644010 Li\n0.376425 0.352125 0.906335 Li\n0.501365 0.966913 0.760457 Li\n0.600239 0.632445 0.925035 Li\n0.422066 0.159182 0.823914 Li\n0.731064 0.925845 0.846029 Li\n0.698073 0.119807 0.587409 Li\n0.766828 0.747167 0.753307 Li\n0.586656 0.281801 0.664463 Li\n0.647711 0.438834 0.839120 Li\n0.850916 0.107177 0.687766 Li\n0.772016 0.018202 0.480907 Li\n0.650079 0.903189 0.318098 Li\n0.744359 0.289538 0.253302 Li\n0.703678 0.684117 0.579229 Li\n0.826942 0.324144 0.422624 Li\n0.867458 0.843161 0.928118 Li\n0.080993 0.592652 0.431874 Li\n0.730821 0.240975 0.765443 Li\n0.816743 0.822278 0.401326 Li\n0.800287 0.348668 0.914494 Li\n0.800627 0.568406 0.663620 Li\n0.994449 0.000397 0.756780 Li\n0.908776 0.945145 0.584920 Li\n0.893513 0.655892 0.840313 Li\n0.750154 0.504921 0.495464 Li\n0.032253 0.251658 0.487182 Li\n0.027885 0.475553 0.259763 Li\n0.049596 0.832834 0.668805 Li\n0.949543 0.498311 0.746285 Li\n0.934714 0.180374 0.843640 Li\n0.963318 0.774002 0.493370 Li\n0.913262 0.629325 0.341058 Li\n0.066235 0.047301 0.404810 Li\n0.187545 0.445766 0.357088 Li\n0.106127 0.384074 0.158449 Li\n0.970039 0.236651 0.980889 Li\n0.033806 0.015722 0.243846 Li\n0.149625 0.641316 0.086283 Li\n0.137891 0.711342 0.579052 Li\n0.329353 0.334881 0.429252 Li\n0.224930 0.714599 0.734126 Li\n0.141169 0.887822 0.330432 Li\n0.090802 0.356066 0.680078 Li\n0.333740 0.045729 0.680916 Li\n0.086114 0.830861 0.157765 Li\n0.226085 0.975598 0.495392 Li\n0.237912 0.283984 0.252852 Li\n0.373075 0.597273 0.154226 Li\n0.375305 0.163469 0.334680 Li\n0.305989 0.830571 0.411018 Li\n0.228658 0.221632 0.747981 Li\n0.314205 0.097904 0.172110 Li\n0.235453 0.949218 0.001294 Li\n0.439855 0.410082 0.081722 Li\n0.518761 0.781092 0.011023 Li\n0.260568 0.520369 0.514152 Li\n0.402779 0.907519 0.094826 Li\n0.497032 0.042545 0.250617 Li\n0.662689 0.675433 0.089323 Li\n0.568747 0.060439 0.398222 Li\n0.473661 0.445739 0.591606 Li\n0.655425 0.392637 0.343801 Li\n0.429458 0.680724 0.343489 Li\n0.563446 0.302407 0.162699 Li\n0.454652 0.230634 0.993492 Li\n0.708640 0.485682 0.996472 Li\n0.616160 0.149947 0.070728 Li\n0.578538 0.574118 0.417074 Li\n0.602787 0.857050 0.180231 Li\n0.881888 0.380854 0.064839 Li\n0.975194 0.712127 0.007274 Li\n0.803796 0.765442 0.260033 Li\n0.761622 0.008676 0.006446 Li\n0.904481 0.901935 0.081834 Li\n0.579711 0.067179 0.914136 Si\n0.518467 0.225169 0.503594 Si\n0.481947 0.492159 0.737059 Si\n0.591038 0.831576 0.662925 Si\n0.933059 0.413964 0.579821 Si\n0.848026 0.563356 0.167485 Si\n0.925208 0.180840 0.330109 Si\n0.269857 0.750222 0.244473 Si\n0.173441 0.898559 0.831913 Si\n0.197584 0.183997 0.591009 Si\n0.172309 0.445449 0.828700 Si\n0.158096 0.167452 0.073547 Si\n0.263316 0.503814 0.994641 Si\n0.522729 0.509006 0.253058 Si\n0.511852 0.771115 0.500714 Si\n0.841693 0.114130 0.163405 Si\n0.340610 0.042689 0.903335 N\n0.139869 0.378872 0.910286 N\n0.388443 0.444682 0.812255 N\n0.584551 0.043048 0.673617 N\n0.689528 0.365081 0.574530 N\n0.489524 0.709681 0.726189 N\n0.591805 0.861523 0.919050 N\n0.457105 0.708884 0.582030 N\n0.691310 0.481350 0.746028 N\n0.723632 0.772220 0.498021 N\n0.699722 0.220554 0.986714 N\n0.817118 0.585937 0.920797 N\n0.806399 0.836960 0.667816 N\n0.658922 0.140847 0.843753 N\n0.022716 0.707510 0.236699 N\n0.920342 0.392819 0.337372 N\n0.831192 0.080921 0.393688 N\n0.979807 0.210283 0.582875 N\n0.967856 0.913529 0.839854 N\n0.799187 0.054385 0.244435 N\n0.235304 0.967071 0.758960 N\n0.015304 0.286714 0.765943 N\n0.066106 0.821410 0.414922 N\n0.064364 0.122709 0.153298 N\n0.042678 0.564388 0.653091 N\n0.164892 0.965274 0.591157 N\n0.165151 0.664796 0.829814 N\n0.140446 0.180065 0.332228 N\n0.995718 0.490647 0.509833 N\n0.015733 0.017207 0.007673 N\n0.306553 0.249307 0.521753 N\n0.169782 0.391452 0.063274 N\n0.301611 0.538965 0.242810 N\n0.245236 0.710220 0.005445 N\n0.561254 0.303110 0.431069 N\n0.357101 0.616572 0.436423 N\n0.369538 0.156035 0.083251 N\n0.487780 0.286490 0.251479 N\n0.385820 0.895449 0.317755 N\n0.508882 0.999324 0.500658 N\n0.335317 0.333782 0.665754 N\n0.331944 0.829349 0.174671 N\n0.476038 0.506830 0.000234 N\n0.629807 0.574200 0.180428 N\n0.894460 0.635905 0.094815 N\n0.686996 0.954299 0.100683 N\n0.653632 0.645482 0.324372 N\n0.837434 0.336854 0.164882 N\n",
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{
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"structure_string": "Ba4 Y8 O16\n1.0\n3.488586 0.000000 0.000000\n0.000000 10.523261 0.000000\n0.000000 0.000000 12.245438\nBa Y O\n4 8 16\ndirect\n0.250000 0.753419 0.351050 Ba\n0.750000 0.246581 0.648950 Ba\n0.250000 0.253419 0.148950 Ba\n0.750000 0.746581 0.851050 Ba\n0.250000 0.426597 0.389067 Y\n0.750000 0.573403 0.610933 Y\n0.250000 0.926597 0.110933 Y\n0.750000 0.073403 0.889067 Y\n0.750000 0.077752 0.390986 Y\n0.250000 0.922248 0.609014 Y\n0.750000 0.577752 0.109014 Y\n0.250000 0.422248 0.890986 Y\n0.750000 0.290760 0.340864 O\n0.250000 0.709240 0.659136 O\n0.750000 0.790760 0.159136 O\n0.250000 0.209240 0.840864 O\n0.750000 0.384330 0.018470 O\n0.250000 0.615670 0.981530 O\n0.750000 0.884330 0.481530 O\n0.250000 0.115670 0.518470 O\n0.750000 0.981040 0.717084 O\n0.250000 0.018960 0.282916 O\n0.750000 0.481040 0.782916 O\n0.250000 0.518960 0.217084 O\n0.750000 0.070966 0.074125 O\n0.250000 0.929034 0.925875 O\n0.750000 0.570966 0.425875 O\n0.250000 0.429034 0.574125 O\n",
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{
"id": "mp-1197574",
"created_at": "2022-09-04T14:39:45.845035Z",
"structure_string": "Ba12 Na4 Mn16 Si24 O88 F4\n1.0\n0.000000 0.000000 -7.089688\n0.000000 -12.865414 0.000000\n-23.107424 0.000000 0.000000\nBa Na Mn Si O F\n12 4 16 24 88 4\ndirect\n0.515753 0.750000 0.496169 Ba\n0.984247 0.750000 0.996169 Ba\n0.484247 0.250000 0.503831 Ba\n0.015753 0.250000 0.003831 Ba\n0.017905 0.990404 0.298626 Ba\n0.482095 0.509596 0.798626 Ba\n0.982095 0.490404 0.701374 Ba\n0.517905 0.009596 0.201374 Ba\n0.982095 0.009596 0.701374 Ba\n0.517905 0.490404 0.201374 Ba\n0.017905 0.509596 0.298626 Ba\n0.482095 0.990404 0.798626 Ba\n0.385358 0.750000 0.093954 Na\n0.114642 0.750000 0.593954 Na\n0.614642 0.250000 0.906046 Na\n0.885358 0.250000 0.406046 Na\n0.505597 0.883960 0.341577 Mn\n0.994403 0.616040 0.841577 Mn\n0.494403 0.383960 0.658423 Mn\n0.005597 0.116040 0.158423 Mn\n0.494403 0.116040 0.658423 Mn\n0.005597 0.383960 0.158423 Mn\n0.505597 0.616040 0.341577 Mn\n0.994403 0.883960 0.841577 Mn\n0.007155 0.878498 0.153329 Mn\n0.492845 0.621502 0.653329 Mn\n0.992845 0.378498 0.846671 Mn\n0.507155 0.121502 0.346671 Mn\n0.992845 0.121502 0.846671 Mn\n0.507155 0.378498 0.346671 Mn\n0.007155 0.621502 0.153329 Mn\n0.492845 0.878498 0.653329 Mn\n0.748972 0.991374 0.438538 Si\n0.751028 0.508626 0.938538 Si\n0.251028 0.491374 0.561462 Si\n0.248972 0.008626 0.061462 Si\n0.251028 0.008626 0.561462 Si\n0.248972 0.491374 0.061462 Si\n0.748972 0.508626 0.438538 Si\n0.751028 0.991374 0.938538 Si\n0.731661 0.750000 0.240463 Si\n0.768339 0.750000 0.740463 Si\n0.268339 0.250000 0.759537 Si\n0.231661 0.250000 0.259537 Si\n0.332115 0.750000 0.238182 Si\n0.167885 0.750000 0.738182 Si\n0.667885 0.250000 0.761818 Si\n0.832115 0.250000 0.261818 Si\n0.193954 0.966125 0.437122 Si\n0.306046 0.533875 0.937122 Si\n0.806046 0.466125 0.562878 Si\n0.693954 0.033875 0.062878 Si\n0.806046 0.033875 0.562878 Si\n0.693954 0.466125 0.062878 Si\n0.193954 0.533875 0.437122 Si\n0.306046 0.966125 0.937122 Si\n0.534393 0.750000 0.199930 O\n0.965607 0.750000 0.699930 O\n0.465607 0.250000 0.800070 O\n0.034393 0.250000 0.300070 O\n0.178158 0.750000 0.186494 O\n0.321842 0.750000 0.686494 O\n0.821842 0.250000 0.813506 O\n0.678158 0.250000 0.313506 O\n0.473923 0.996380 0.080401 O\n0.026077 0.503620 0.580401 O\n0.526077 0.496380 0.919599 O\n0.973923 0.003620 0.419599 O\n0.526077 0.003620 0.919599 O\n0.973923 0.496380 0.419599 O\n0.473923 0.503620 0.080401 O\n0.026077 0.996380 0.580401 O\n0.653185 0.750000 0.309155 O\n0.846815 0.750000 0.809155 O\n0.346815 0.250000 0.690845 O\n0.153185 0.250000 0.190845 O\n0.310012 0.994185 0.376842 O\n0.189988 0.505815 0.876842 O\n0.689988 0.494185 0.623158 O\n0.810012 0.005815 0.123158 O\n0.689988 0.005815 0.623158 O\n0.810012 0.494185 0.123158 O\n0.310012 0.505815 0.376842 O\n0.189988 0.994185 0.876842 O\n0.631096 0.010235 0.310205 O\n0.868904 0.489765 0.810205 O\n0.368904 0.510235 0.689795 O\n0.131096 0.989765 0.189795 O\n0.368904 0.989765 0.689795 O\n0.131096 0.510235 0.189795 O\n0.631096 0.489765 0.310205 O\n0.868904 0.010235 0.810205 O\n0.763805 0.958806 0.007893 O\n0.736195 0.541194 0.507893 O\n0.236195 0.458806 0.992107 O\n0.263805 0.041194 0.492107 O\n0.236195 0.041194 0.992107 O\n0.263805 0.458806 0.492107 O\n0.763805 0.541194 0.007893 O\n0.736195 0.958806 0.507893 O\n0.217702 0.848352 0.455178 O\n0.282298 0.651648 0.955178 O\n0.782298 0.348352 0.544822 O\n0.717702 0.151648 0.044822 O\n0.782298 0.151648 0.544822 O\n0.717702 0.348352 0.044822 O\n0.217702 0.651648 0.455178 O\n0.282298 0.848352 0.955178 O\n0.841767 0.857756 0.224884 O\n0.658233 0.642244 0.724884 O\n0.158233 0.357756 0.775116 O\n0.341767 0.142244 0.275116 O\n0.158233 0.142244 0.775116 O\n0.341767 0.357756 0.275116 O\n0.841767 0.642244 0.224884 O\n0.658233 0.857756 0.724884 O\n0.328672 0.856519 0.278368 O\n0.171328 0.643481 0.778368 O\n0.671328 0.356519 0.721632 O\n0.828672 0.143481 0.221632 O\n0.671328 0.143481 0.721632 O\n0.828672 0.356519 0.221632 O\n0.328672 0.643481 0.278368 O\n0.171328 0.856519 0.778368 O\n0.653239 0.888065 0.408406 O\n0.846761 0.611935 0.908406 O\n0.346761 0.388065 0.591594 O\n0.153239 0.111935 0.091594 O\n0.346761 0.111935 0.591594 O\n0.153239 0.388065 0.091594 O\n0.653239 0.611935 0.408406 O\n0.846761 0.888065 0.908406 O\n0.152179 0.897732 0.081064 O\n0.347821 0.602268 0.581064 O\n0.847821 0.397732 0.918936 O\n0.652179 0.102268 0.418936 O\n0.847821 0.102268 0.918936 O\n0.652179 0.397732 0.418936 O\n0.152179 0.602268 0.081064 O\n0.347821 0.897732 0.581064 O\n0.530526 0.750000 0.002887 O\n0.969474 0.750000 0.502887 O\n0.469474 0.250000 0.997113 O\n0.030526 0.250000 0.497113 O\n0.884312 0.750000 0.115857 F\n0.615688 0.750000 0.615857 F\n0.115688 0.250000 0.884143 F\n0.384312 0.250000 0.384143 F\n",
"nsites": 148,
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"elements": [
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"Mn",
"Si",
"O",
"F"
],
"chemical_system": "Ba-F-Mn-Na-O-Si",
"density": 3.7634957102489484,
"density_atomic": 0.07021975221834188,
"volume": 2107.669072083985,
"volume_molar": 8.576135018640773,
"formula_full": "Ba12 Na4 Mn16 Si24 O88 F4",
"formula_reduced": "Ba3NaMn4Si6O22F",
"formula_anonymous": "ABC3D4E6F22",
"energy": -1155.9330074,
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"updated_at": "2021-11-28T01:34:44.109000Z",
"spacegroup": 62
},
{
"id": "mp-1204377",
"created_at": "2022-09-04T14:39:59.537924Z",
"structure_string": "Tl2 Hg12 S8 Br10\n1.0\n-7.275472 7.275472 4.538438\n7.275472 -7.275472 4.538438\n7.275472 7.275472 -4.538438\nTl Hg S Br\n2 12 8 10\ndirect\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.300148 0.438879 0.214291 Hg\n0.224588 0.085857 0.785709 Hg\n0.085857 0.300148 0.861269 Hg\n0.438879 0.224588 0.138731 Hg\n0.699852 0.561121 0.785709 Hg\n0.775412 0.914143 0.214291 Hg\n0.914143 0.699852 0.138731 Hg\n0.561121 0.775412 0.861269 Hg\n0.230557 0.141236 0.371793 Hg\n0.769443 0.858764 0.628207 Hg\n0.858764 0.230557 0.089321 Hg\n0.141236 0.769443 0.910679 Hg\n0.464136 0.394218 0.328106 S\n0.066113 0.136031 0.671894 S\n0.136031 0.464136 0.069918 S\n0.394218 0.066113 0.930082 S\n0.535864 0.605782 0.671894 S\n0.933887 0.863969 0.328106 S\n0.863969 0.535864 0.930082 S\n0.605782 0.933887 0.069918 S\n0.500000 0.500000 0.000000 Br\n0.000000 0.000000 0.000000 Br\n0.428306 0.172640 0.600945 Br\n0.571694 0.827360 0.399055 Br\n0.827360 0.428306 0.255666 Br\n0.172640 0.571694 0.744334 Br\n0.069286 0.313490 0.382776 Br\n0.930714 0.686510 0.617224 Br\n0.686510 0.069286 0.755796 Br\n0.313490 0.930714 0.244204 Br\n",
"nsites": 32,
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"elements": [
"Tl",
"Hg",
"S",
"Br"
],
"chemical_system": "Br-Hg-S-Tl",
"density": 6.690046525641654,
"density_atomic": 0.033301303465080256,
"volume": 960.9233474466007,
"volume_molar": 18.083798930918174,
"formula_full": "Tl2 Hg12 S8 Br10",
"formula_reduced": "TlHg6S4Br5",
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"energy": -79.36572378000001,
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"updated_at": "2021-11-28T01:34:44.332000Z",
"spacegroup": 87
},
{
"id": "mp-626506",
"created_at": "2022-09-04T14:40:13.485273Z",
"structure_string": "Na2 H2 O2\n1.0\n1.792277 5.695037 0.000000\n-1.792277 5.695037 0.000000\n0.000000 0.557165 3.305411\nNa H O\n2 2 2\ndirect\n0.361130 0.361130 0.748798 Na\n0.649440 0.649440 0.193635 Na\n0.183485 0.183485 0.521797 H\n0.944069 0.944069 0.124110 H\n0.133545 0.133545 0.785432 O\n0.859826 0.859826 0.248675 O\n",
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Na-O",
"density": 1.9685685950673286,
"density_atomic": 0.08891890483622267,
"volume": 67.47721433424353,
"volume_molar": 6.772621380225071,
"formula_full": "Na2 H2 O2",
"formula_reduced": "NaHO",
"formula_anonymous": "ABC",
"energy": -28.20494644,
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"updated_at": "2021-11-28T01:34:52.121000Z",
"spacegroup": 8
},
{
"id": "mp-1195825",
"created_at": "2022-09-04T14:40:03.634062Z",
"structure_string": "Si12 Br24\n1.0\n5.192685 9.442170 0.000000\n-5.192685 9.442170 0.000000\n0.000000 5.046928 13.862040\nSi Br\n12 24\ndirect\n0.756505 0.552915 0.078132 Si\n0.447085 0.243495 0.421868 Si\n0.243495 0.447085 0.921868 Si\n0.552915 0.756505 0.578132 Si\n0.821541 0.744277 0.004458 Si\n0.255723 0.178459 0.495542 Si\n0.178459 0.255723 0.995542 Si\n0.744277 0.821541 0.504458 Si\n0.921936 0.331567 0.009322 Si\n0.668433 0.078064 0.490678 Si\n0.078064 0.668433 0.990678 Si\n0.331567 0.921936 0.509322 Si\n0.769143 0.502511 0.234421 Br\n0.497489 0.230857 0.265579 Br\n0.230857 0.497489 0.765579 Br\n0.502511 0.769143 0.734421 Br\n0.679229 0.929876 0.088970 Br\n0.070124 0.320771 0.411030 Br\n0.320771 0.070124 0.911030 Br\n0.929876 0.679229 0.588970 Br\n0.777218 0.822053 0.853320 Br\n0.177947 0.222782 0.646680 Br\n0.222782 0.177947 0.146680 Br\n0.822053 0.777218 0.353320 Br\n0.870932 0.380384 0.862252 Br\n0.619616 0.129068 0.637748 Br\n0.129068 0.619616 0.137748 Br\n0.380384 0.870932 0.362252 Br\n0.884895 0.143979 0.099672 Br\n0.856021 0.115105 0.400328 Br\n0.115105 0.856021 0.900328 Br\n0.143979 0.884895 0.599672 Br\n0.523375 0.635324 0.063409 Br\n0.364676 0.476625 0.436591 Br\n0.476625 0.364676 0.936591 Br\n0.635324 0.523375 0.563409 Br\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Si",
"Br"
],
"chemical_system": "Br-Si",
"density": 2.7543629193119163,
"density_atomic": 0.026483877105838764,
"volume": 1359.317589948462,
"volume_molar": 22.73889406726,
"formula_full": "Si12 Br24",
"formula_reduced": "SiBr2",
"formula_anonymous": "AB2",
"energy": -140.99747681,
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"band_gap": 2.3639,
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"updated_at": "2021-11-28T01:35:06.812000Z",
"spacegroup": 15
},
{
"id": "mp-1232089",
"created_at": "2022-09-04T14:40:03.296496Z",
"structure_string": "Tm16 Mg8 Se32\n1.0\n7.821672 0.000000 0.000000\n0.000000 13.122735 0.000000\n0.000000 0.000000 13.387312\nTm Mg Se\n16 8 32\ndirect\n0.883864 0.107725 0.686346 Tm\n0.116136 0.892275 0.186346 Tm\n0.883864 0.392275 0.186346 Tm\n0.116136 0.607725 0.686346 Tm\n0.382297 0.126934 0.326184 Tm\n0.617703 0.873066 0.826184 Tm\n0.382297 0.373066 0.826184 Tm\n0.617703 0.626934 0.326184 Tm\n0.630347 0.133704 0.990450 Tm\n0.369653 0.866296 0.490450 Tm\n0.630347 0.366296 0.490450 Tm\n0.369653 0.633704 0.990450 Tm\n0.130297 0.133741 0.991221 Tm\n0.869703 0.866259 0.491221 Tm\n0.130297 0.366259 0.491221 Tm\n0.869703 0.633741 0.991221 Tm\n0.382916 0.111540 0.690477 Mg\n0.617084 0.888460 0.190477 Mg\n0.382916 0.388460 0.190477 Mg\n0.617084 0.611540 0.690477 Mg\n0.879429 0.126234 0.321468 Mg\n0.120571 0.873766 0.821468 Mg\n0.879429 0.373766 0.821468 Mg\n0.120571 0.626234 0.321468 Mg\n0.876880 0.013925 0.877448 Se\n0.123120 0.986075 0.377448 Se\n0.876880 0.486075 0.377448 Se\n0.123120 0.513925 0.877448 Se\n0.377087 0.033775 0.131028 Se\n0.622913 0.966225 0.631028 Se\n0.377087 0.466225 0.631028 Se\n0.622913 0.533775 0.131028 Se\n0.375385 0.022234 0.870760 Se\n0.624615 0.977766 0.370760 Se\n0.375385 0.477766 0.370760 Se\n0.624615 0.522234 0.870760 Se\n0.875805 0.043417 0.135542 Se\n0.124195 0.956583 0.635542 Se\n0.875805 0.456583 0.635542 Se\n0.124195 0.543417 0.135542 Se\n0.880994 0.211619 0.504325 Se\n0.119006 0.788381 0.004325 Se\n0.880994 0.288381 0.004325 Se\n0.119006 0.711619 0.504325 Se\n0.380786 0.213106 0.517477 Se\n0.619214 0.786894 0.017477 Se\n0.380786 0.286894 0.017477 Se\n0.619214 0.713106 0.517477 Se\n0.131095 0.231530 0.776420 Se\n0.868905 0.768470 0.276420 Se\n0.131095 0.268470 0.276420 Se\n0.868905 0.731530 0.776420 Se\n0.634333 0.232327 0.777855 Se\n0.365667 0.767673 0.277855 Se\n0.634333 0.267673 0.277855 Se\n0.365667 0.732327 0.777855 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tm",
"density": 6.554808839063482,
"density_atomic": 0.04075404148808985,
"volume": 1374.096849176681,
"volume_molar": 14.776794006454399,
"formula_full": "Tm16 Mg8 Se32",
"formula_reduced": "Tm2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -303.09774693,
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"band_gap": 1.1778,
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"updated_at": "2021-11-28T01:34:46.612000Z",
"spacegroup": 29
},
{
"id": "mp-3525",
"created_at": "2022-09-04T14:39:49.111789Z",
"structure_string": "Sb2 Te2 Se1\n1.0\n10.471274 -2.120442 0.000000\n10.471274 2.120442 0.000000\n10.041882 0.000000 3.647526\nSb Te Se\n2 2 1\ndirect\n0.890910 0.890910 0.890910 Sb\n0.109090 0.109090 0.109090 Sb\n0.719770 0.719770 0.719770 Te\n0.280230 0.280230 0.280230 Te\n0.500000 0.500000 0.500000 Se\n",
"nsites": 5,
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"elements": [
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"Se"
],
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"density": 5.922186989628313,
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"volume": 161.97735898469037,
"volume_molar": 19.509009114777122,
"formula_full": "Sb2 Te2 Se1",
"formula_reduced": "Sb2Te2Se",
"formula_anonymous": "AB2C2",
"energy": -20.30857065,
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"updated_at": "2021-11-28T01:34:29.790000Z",
"spacegroup": 166
}
]
}