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{
"id": "mp-1195359",
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"structure_string": "Er4 H40 C24 S24 N12 O68 F72\n1.0\n-13.221076 0.000000 1.020929\n-0.027599 0.000000 -13.260915\n0.000000 -18.819057 0.000000\nEr H C S N O F\n4 40 24 24 12 68 72\ndirect\n0.151497 0.213954 0.254092 Er\n0.651497 0.713954 0.245908 Er\n0.848503 0.786046 0.745908 Er\n0.348503 0.286046 0.754092 Er\n0.345624 0.107592 0.235098 H\n0.845624 0.607592 0.264902 H\n0.654376 0.892408 0.764902 H\n0.154376 0.392408 0.735098 H\n0.360102 0.220966 0.205807 H\n0.860102 0.720966 0.294193 H\n0.639898 0.779034 0.794193 H\n0.139898 0.279034 0.705807 H\n0.107146 0.188868 0.411167 H\n0.607146 0.688868 0.088833 H\n0.892854 0.811132 0.588833 H\n0.392854 0.311132 0.911167 H\n0.215543 0.245457 0.403112 H\n0.715543 0.745457 0.096888 H\n0.784457 0.754543 0.596888 H\n0.284457 0.254543 0.903112 H\n0.182363 0.990839 0.253189 H\n0.682363 0.490839 0.246811 H\n0.817637 0.009161 0.746811 H\n0.317637 0.509161 0.753189 H\n0.130161 0.012723 0.327554 H\n0.630161 0.512723 0.172446 H\n0.869839 0.987277 0.672446 H\n0.369839 0.487277 0.827554 H\n0.965133 0.077047 0.276673 H\n0.465133 0.577047 0.223327 H\n0.034867 0.922953 0.723327 H\n0.534867 0.422953 0.776673 H\n0.935868 0.185873 0.301988 H\n0.435868 0.685873 0.198012 H\n0.064132 0.814127 0.698012 H\n0.564132 0.314127 0.801988 H\n0.094515 0.146958 0.107159 H\n0.594515 0.646958 0.392841 H\n0.905485 0.853042 0.892841 H\n0.405485 0.353042 0.607159 H\n0.069626 0.050881 0.154036 H\n0.569626 0.550881 0.345964 H\n0.930374 0.949119 0.845964 H\n0.430374 0.449119 0.654036 H\n0.277872 0.527056 0.363453 C\n0.777872 0.027056 0.136547 C\n0.722128 0.472944 0.636547 C\n0.222128 0.972944 0.863453 C\n0.518774 0.236753 0.404213 C\n0.018774 0.736753 0.095787 C\n0.481226 0.763247 0.595787 C\n0.981226 0.263247 0.904213 C\n0.258989 0.483903 0.090831 C\n0.758989 0.983903 0.409169 C\n0.741011 0.516097 0.909169 C\n0.241011 0.016097 0.590831 C\n0.561178 0.253288 0.115524 C\n0.061178 0.753288 0.384476 C\n0.438822 0.746712 0.884476 C\n0.938822 0.246712 0.615524 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N\n0.856331 0.848114 0.102873 N\n0.643669 0.651886 0.602873 N\n0.143669 0.151886 0.897127 N\n0.385795 0.334463 0.123520 N\n0.885795 0.834463 0.376480 N\n0.614205 0.665537 0.876480 N\n0.114205 0.165537 0.623520 N\n0.893925 0.457370 0.278773 N\n0.393925 0.957370 0.221227 N\n0.106075 0.542630 0.721227 N\n0.606075 0.042630 0.778773 N\n0.316865 0.173817 0.234764 O\n0.816865 0.673817 0.265236 O\n0.683135 0.826183 0.765236 O\n0.183135 0.326183 0.734764 O\n0.155820 0.218663 0.376463 O\n0.655820 0.718663 0.123537 O\n0.844180 0.781337 0.623537 O\n0.344180 0.281337 0.876463 O\n0.165081 0.044722 0.286358 O\n0.665081 0.544722 0.213642 O\n0.834919 0.955278 0.713642 O\n0.334919 0.455278 0.786358 O\n0.992532 0.144009 0.292207 O\n0.492532 0.644009 0.207793 O\n0.007468 0.855991 0.707793 O\n0.507468 0.355991 0.792207 O\n0.097802 0.121236 0.156150 O\n0.597802 0.621236 0.343850 O\n0.902198 0.878764 0.843850 O\n0.402198 0.378764 0.656150 O\n0.256824 0.360712 0.288061 O\n0.756824 0.860712 0.211939 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O\n0.466456 0.161693 0.750496 O\n0.044523 0.517412 0.210226 O\n0.544523 0.017412 0.289774 O\n0.955477 0.482588 0.789774 O\n0.455477 0.982588 0.710226 O\n0.843423 0.276812 0.326401 O\n0.343423 0.776812 0.173599 O\n0.156577 0.723188 0.673599 O\n0.656577 0.223188 0.826401 O\n0.718296 0.406975 0.315722 O\n0.218296 0.906975 0.184278 O\n0.281704 0.593025 0.684278 O\n0.781704 0.093025 0.815722 O\n0.260900 0.588434 0.308154 F\n0.760900 0.088434 0.191846 F\n0.739100 0.411566 0.691846 F\n0.239100 0.911566 0.808154 F\n0.189444 0.499926 0.396060 F\n0.689444 0.999926 0.103940 F\n0.810556 0.500074 0.603940 F\n0.310556 0.000074 0.896060 F\n0.341119 0.576592 0.409972 F\n0.841119 0.076592 0.090028 F\n0.658881 0.423408 0.590028 F\n0.158881 0.923408 0.909972 F\n0.458686 0.152901 0.418944 F\n0.958686 0.652901 0.081056 F\n0.541314 0.847099 0.581056 F\n0.041314 0.347099 0.918944 F\n0.610142 0.229682 0.434686 F\n0.110142 0.729682 0.065314 F\n0.389858 0.770318 0.565314 F\n0.889858 0.270318 0.934686 F\n0.530307 0.245302 0.333248 F\n0.030307 0.745302 0.166752 F\n0.469693 0.754698 0.666752 F\n0.969693 0.254698 0.833248 F\n0.269740 0.524547 0.156265 F\n0.769740 0.024547 0.343735 F\n0.730260 0.475453 0.843735 F\n0.230260 0.975453 0.656265 F\n0.329999 0.528796 0.047411 F\n0.829999 0.028796 0.452589 F\n0.670001 0.471204 0.952589 F\n0.170001 0.971204 0.547411 F\n0.166592 0.499066 0.065227 F\n0.666592 0.999066 0.434773 F\n0.833408 0.500934 0.934773 F\n0.333408 0.000934 0.565227 F\n0.514418 0.160935 0.103371 F\n0.014418 0.660935 0.396629 F\n0.485582 0.839065 0.896629 F\n0.985582 0.339065 0.603371 F\n0.572714 0.266402 0.186355 F\n0.072714 0.766402 0.313645 F\n0.427286 0.733598 0.813645 F\n0.927286 0.233598 0.686355 F\n0.652938 0.259285 0.084252 F\n0.152938 0.759285 0.415748 F\n0.347062 0.740715 0.915748 F\n0.847062 0.240715 0.584252 F\n0.852649 0.300552 0.158773 F\n0.352649 0.800552 0.341227 F\n0.147351 0.699448 0.841227 F\n0.647351 0.199448 0.658773 F\n0.859656 0.457447 0.120578 F\n0.359656 0.957447 0.379422 F\n0.140344 0.542553 0.879422 F\n0.640344 0.042553 0.620578 F\n0.983664 0.361043 0.096304 F\n0.483664 0.861043 0.403696 F\n0.016336 0.638957 0.903696 F\n0.516336 0.138957 0.596304 F\n0.954498 0.421945 0.430292 F\n0.454498 0.921945 0.069708 F\n0.045502 0.578055 0.569708 F\n0.545502 0.078055 0.930292 F\n0.800553 0.371038 0.464781 F\n0.300553 0.871038 0.035219 F\n0.199447 0.628962 0.535219 F\n0.699447 0.128962 0.964781 F\n0.832993 0.526172 0.424944 F\n0.332993 0.026172 0.075056 F\n0.167007 0.473828 0.575056 F\n0.667007 0.973828 0.924944 F\n",
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],
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"density_atomic": 0.07394041518145782,
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"formula_full": "Er4 H40 C24 S24 N12 O68 F72",
"formula_reduced": "ErH10C6S6N3O17F18",
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"updated_at": "2021-11-28T01:34:31.291000Z",
"spacegroup": 14
},
{
"id": "mp-1222011",
"created_at": "2022-09-04T14:39:06.498501Z",
"structure_string": "Mg1 Cd1 Te2\n1.0\n4.650659 0.000000 0.000000\n0.000000 4.650659 0.000000\n0.000000 0.000000 6.557249\nMg Cd Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.256620 Te\n0.500000 0.000000 0.743380 Te\n",
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"formula_full": "Mg1 Cd1 Te2",
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"updated_at": "2021-11-28T01:34:29.664000Z",
"spacegroup": 115
},
{
"id": "mp-695251",
"created_at": "2022-09-04T14:39:38.501771Z",
"structure_string": "Ca4 Al8 Si8 H36 O50\n1.0\n9.877060 0.000000 0.000000\n-0.419426 10.420211 0.000000\n-0.043123 -0.234700 10.716722\nCa Al Si H O\n4 8 8 36 50\ndirect\n0.152835 0.272519 0.570765 Ca\n0.426437 0.738726 0.115534 Ca\n0.642474 0.312746 0.876023 Ca\n0.849135 0.731232 0.349766 Ca\n0.200559 0.596258 0.880989 Al\n0.164438 0.078952 0.127667 Al\n0.315739 0.905350 0.617760 Al\n0.364630 0.402240 0.346500 Al\n0.648085 0.570340 0.642650 Al\n0.691792 0.105756 0.366869 Al\n0.806998 0.908826 0.903933 Al\n0.839853 0.418923 0.126482 Al\n0.143600 0.905595 0.878465 Si\n0.170486 0.400897 0.108997 Si\n0.322365 0.601964 0.580434 Si\n0.350573 0.093620 0.376188 Si\n0.642291 0.912763 0.662225 Si\n0.696618 0.409777 0.403743 Si\n0.031862 0.574505 0.666787 Si\n0.837055 0.023216 0.184922 Si\n0.964473 0.909503 0.707110 H\n0.028343 0.529487 0.285970 H\n0.079476 0.756662 0.574122 H\n0.131952 0.908628 0.419150 H\n0.129097 0.583600 0.387033 H\n0.124220 0.262192 0.335310 H\n0.366654 0.792115 0.870566 H\n0.342433 0.390507 0.895551 H\n0.415935 0.073040 0.938488 H\n0.355434 0.254723 0.086788 H\n0.347000 0.327052 0.712540 H\n0.447787 0.476619 0.823439 H\n0.482882 0.003334 0.171591 H\n0.435213 0.794670 0.370112 H\n0.507087 0.241088 0.660504 H\n0.492044 0.048138 0.814891 H\n0.558990 0.534678 0.264223 H\n0.502429 0.783163 0.336750 H\n0.670814 0.710409 0.894456 H\n0.601513 0.961744 0.080966 H\n0.682570 0.557799 0.065131 H\n0.577532 0.987351 0.486373 H\n0.647826 0.237119 0.592575 H\n0.767338 0.217689 0.092359 H\n0.787966 0.759607 0.686510 H\n0.847719 0.687895 0.081755 H\n0.973811 0.140068 0.912248 H\n0.857505 0.369181 0.611598 H\n0.903321 0.112978 0.569574 H\n0.964772 0.255404 0.335862 H\n0.907088 0.587006 0.854634 H\n0.004831 0.016430 0.621901 H\n0.888654 0.382980 0.749146 H\n0.028512 0.949176 0.321145 H\n0.013573 0.201828 0.923389 H\n0.985716 0.773927 0.096629 H\n0.979860 0.915165 0.865803 O\n0.997428 0.717033 0.612542 O\n0.042775 0.882996 0.384651 O\n0.017300 0.435953 0.143270 O\n0.038655 0.596457 0.353172 O\n0.179939 0.758294 0.916612 O\n0.206282 0.996530 0.990661 O\n0.210547 0.939328 0.743607 O\n0.204892 0.564396 0.702639 O\n0.204011 0.454692 0.967291 O\n0.197465 0.245471 0.103105 O\n0.277167 0.747848 0.553449 O\n0.277604 0.495269 0.473143 O\n0.276218 0.462258 0.215419 O\n0.276139 0.039712 0.249176 O\n0.290844 0.017938 0.499641 O\n0.311291 0.246032 0.403479 O\n0.421282 0.384625 0.836525 O\n0.472173 0.589195 0.633247 O\n0.481365 0.906731 0.677424 O\n0.448433 0.743901 0.890913 O\n0.476619 0.114765 0.877742 O\n0.502714 0.948160 0.099379 O\n0.460844 0.267963 0.082825 O\n0.513101 0.073875 0.362658 O\n0.535697 0.442189 0.383499 O\n0.553808 0.585799 0.185525 O\n0.600706 0.218128 0.673524 O\n0.629281 0.710017 0.214669 O\n0.702717 0.758441 0.637552 O\n0.668986 0.988131 0.527504 O\n0.727899 0.979483 0.774269 O\n0.703982 0.486292 0.765964 O\n0.744423 0.520219 0.510843 O\n0.716056 0.260269 0.454057 O\n0.762564 0.746841 0.889994 O\n0.772238 0.537570 0.033494 O\n0.784899 0.442212 0.281418 O\n0.777112 0.949127 0.309837 O\n0.770994 0.979461 0.049410 O\n0.790547 0.284329 0.030105 O\n0.498819 0.306033 0.200277 O\n0.906874 0.741939 0.141224 O\n0.386189 0.616990 0.922315 O\n0.774526 0.162050 0.228492 O\n0.926837 0.344520 0.672564 O\n0.999092 0.570065 0.821086 O\n0.999931 0.099278 0.576610 O\n0.044967 0.288041 0.382696 O\n0.002074 0.034391 0.182414 O\n",
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"volume": 1102.9762728640821,
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"formula_full": "Ca4 Al8 Si8 H36 O50",
"formula_reduced": "Ca2Al4Si4H18O25",
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"energy": -662.68788844,
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},
{
"id": "mp-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
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