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{
"id": "mp-1078378",
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"structure_string": "Yb3 In3 Pt3\n1.0\n3.794774 -6.572742 0.000000\n3.794774 6.572742 0.000000\n0.000000 0.000000 4.018307\nYb In Pt\n3 3 3\ndirect\n0.403439 0.000000 0.000000 Yb\n0.000000 0.403439 0.000000 Yb\n0.596561 0.596561 0.000000 Yb\n0.739644 0.000000 0.500000 In\n0.000000 0.739644 0.500000 In\n0.260356 0.260356 0.500000 In\n0.333333 0.666667 0.500000 Pt\n0.666667 0.333333 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Er2 Cu6 Se4 Cl2 O16\n1.0\n6.346159 0.000000 0.000000\n0.000000 7.031209 0.000000\n0.000000 0.000000 9.521969\nEr Cu Se Cl O\n2 6 4 2 16\ndirect\n0.500000 0.265729 0.500000 Er\n0.000000 0.734271 0.000000 Er\n0.750000 0.000000 0.250000 Cu\n0.250000 0.000000 0.750000 Cu\n0.250000 0.000000 0.250000 Cu\n0.500000 0.794454 0.500000 Cu\n0.000000 0.205546 0.000000 Cu\n0.750000 0.000000 0.750000 Cu\n0.000000 0.412070 0.688537 Se\n0.500000 0.587930 0.811463 Se\n0.500000 0.587930 0.188537 Se\n0.000000 0.412070 0.311463 Se\n0.000000 0.850708 0.500000 Cl\n0.500000 0.149292 0.000000 Cl\n0.286359 0.738060 0.839516 O\n0.000000 0.427276 0.870357 O\n0.000000 0.001233 0.862574 O\n0.786359 0.261940 0.660484 O\n0.500000 0.572724 0.370357 O\n0.000000 0.001233 0.137426 O\n0.713641 0.738060 0.839516 O\n0.213641 0.261940 0.339516 O\n0.500000 0.998767 0.362574 O\n0.713641 0.738060 0.160484 O\n0.500000 0.998767 0.637426 O\n0.213641 0.261940 0.660484 O\n0.286359 0.738060 0.160484 O\n0.500000 0.572724 0.629643 O\n0.786359 0.261940 0.339516 O\n0.000000 0.427276 0.129643 O\n",
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"formula_full": "Er2 Cu6 Se4 Cl2 O16",
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"spacegroup": 59
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{
"id": "mp-1094295",
"created_at": "2022-09-04T14:44:10.803067Z",
"structure_string": "Sr1 Mg5\n1.0\n5.992957 -2.895281 0.000000\n5.992957 2.895281 0.000000\n4.594206 0.000000 4.815751\nSr Mg\n1 5\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.672802 0.327198 Mg\n0.833695 0.833695 0.833695 Mg\n0.672802 0.327198 0.000000 Mg\n0.327198 0.000000 0.672802 Mg\n0.166305 0.166305 0.166305 Mg\n",
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"elements": [
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"density": 2.0781202905963245,
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"volume": 167.11902802527365,
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"formula_full": "Sr1 Mg5",
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"energy": -9.2705377,
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"updated_at": "2021-11-28T01:36:36.104000Z",
"spacegroup": 155
},
{
"id": "mp-1233834",
"created_at": "2022-09-04T14:44:10.810009Z",
"structure_string": "Sr4 Sm2 Mg1 Ta2 O12\n1.0\n4.897221 -0.034541 -3.304059\n-0.278252 6.219137 -0.342525\n5.149229 -0.609177 7.078475\nSr Sm Mg Ta O\n4 2 1 2 12\ndirect\n0.025978 0.385691 0.322778 Sr\n0.983662 0.487765 0.734753 Sr\n0.509464 0.062413 0.213631 Sr\n0.469332 0.995619 0.730867 Sr\n0.997020 0.939203 0.478661 Sm\n0.469084 0.533753 0.999012 Sm\n0.958373 0.706450 0.106067 Mg\n0.992327 0.068830 0.966870 Ta\n0.503232 0.459281 0.516983 Ta\n0.942581 0.026825 0.202257 O\n0.020484 0.069493 0.747092 O\n0.528286 0.455441 0.292238 O\n0.455432 0.414932 0.745454 O\n0.184961 0.782579 0.943190 O\n0.826359 0.350127 0.996079 O\n0.292502 0.183098 0.468839 O\n0.724296 0.696840 0.565389 O\n0.275917 0.217298 0.023777 O\n0.721043 0.842923 0.963893 O\n0.237290 0.656871 0.541910 O\n0.757378 0.237484 0.510573 O\n",
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"elements": [
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"density": 6.383442506211253,
"density_atomic": 0.06566504022521294,
"volume": 319.80487528791275,
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"formula_full": "Sr4 Sm2 Mg1 Ta2 O12",
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"updated_at": "2021-11-28T01:36:32.295000Z",
"spacegroup": 1
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{
"id": "mp-1046571",
"created_at": "2022-09-04T14:44:10.816121Z",
"structure_string": "Ba2 Tl2 Fe3 O10\n1.0\n3.687247 0.000000 0.000000\n-0.011071 3.888280 0.000000\n-0.083908 -0.027786 18.270548\nBa Tl Fe O\n2 2 3 10\ndirect\n0.222719 0.203103 0.268678 Ba\n0.776278 0.705813 0.728459 Ba\n0.724812 0.699098 0.434980 Tl\n0.240213 0.195192 0.563977 Tl\n0.296852 0.207471 0.864955 Fe\n0.728705 0.702342 0.133271 Fe\n0.236220 0.708681 0.985169 Fe\n0.296217 0.707738 0.869858 O\n0.267949 0.205364 0.675232 O\n0.792373 0.207127 0.819394 O\n0.722671 0.727685 0.549313 O\n0.735715 0.707712 0.028594 O\n0.227650 0.702018 0.163678 O\n0.712894 0.704284 0.324097 O\n0.724837 0.202390 0.165525 O\n0.210656 0.224564 0.450381 O\n0.233708 0.208123 0.967493 O\n",
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"elements": [
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"density_atomic": 0.06489893728761895,
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"formula_full": "Ba2 Tl2 Fe3 O10",
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{
"id": "mp-14012",
"created_at": "2022-09-04T14:44:10.820595Z",
"structure_string": "Cu18 P6\n1.0\n3.483502 -6.033603 0.000000\n3.483502 6.033603 0.000000\n0.000000 0.000000 7.179087\nCu P\n18 6\ndirect\n0.374666 0.065567 0.075999 Cu\n0.934433 0.309100 0.075999 Cu\n0.690900 0.625334 0.075999 Cu\n0.309100 0.934433 0.424001 Cu\n0.625334 0.690900 0.424001 Cu\n0.065567 0.374666 0.424001 Cu\n0.625334 0.934433 0.924001 Cu\n0.065567 0.690900 0.924001 Cu\n0.309100 0.374666 0.924001 Cu\n0.690900 0.065567 0.575999 Cu\n0.374666 0.309100 0.575999 Cu\n0.934433 0.625334 0.575999 Cu\n0.333333 0.666667 0.174818 Cu\n0.666667 0.333333 0.325182 Cu\n0.666667 0.333333 0.825182 Cu\n0.333333 0.666667 0.674818 Cu\n0.000000 0.000000 0.250000 Cu\n0.000000 0.000000 0.750000 Cu\n0.663309 0.000000 0.250000 P\n0.000000 0.663309 0.250000 P\n0.336691 0.336691 0.250000 P\n0.336691 0.000000 0.750000 P\n0.000000 0.336691 0.750000 P\n0.663309 0.663309 0.750000 P\n",
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"formula_full": "Cu18 P6",
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{
"id": "mp-774523",
"created_at": "2022-09-04T14:44:10.792999Z",
"structure_string": "Li6 Sb4 P6 O24\n1.0\n4.693014 7.095756 0.000000\n-4.693014 7.095756 0.000000\n0.000000 3.966854 7.564772\nLi Sb P O\n6 4 6 24\ndirect\n0.508248 0.001736 0.235482 Li\n0.358827 0.641173 0.500000 Li\n0.998264 0.491752 0.764518 Li\n0.632996 0.367004 0.000000 Li\n0.252962 0.134557 0.610293 Li\n0.865443 0.747038 0.389707 Li\n0.341139 0.854394 0.095157 Sb\n0.145606 0.658861 0.904843 Sb\n0.839507 0.341411 0.594610 Sb\n0.658589 0.160493 0.405390 Sb\n0.750729 0.592274 0.158347 P\n0.407726 0.249271 0.841653 P\n0.082579 0.917421 0.500000 P\n0.916232 0.083768 0.000000 P\n0.576847 0.747082 0.656298 P\n0.252918 0.423153 0.343702 P\n0.201151 0.474585 0.176153 O\n0.932753 0.928933 0.942374 O\n0.594262 0.769897 0.150929 O\n0.440095 0.681543 0.645410 O\n0.905422 0.603477 0.979414 O\n0.685046 0.439156 0.176393 O\n0.396523 0.094578 0.020586 O\n0.230103 0.405738 0.849071 O\n0.099738 0.733898 0.648014 O\n0.071067 0.067247 0.057626 O\n0.731606 0.111035 0.152927 O\n0.525415 0.798849 0.823847 O\n0.431762 0.179503 0.689615 O\n0.266102 0.900262 0.351986 O\n0.931955 0.939054 0.429677 O\n0.888965 0.268394 0.847073 O\n0.765326 0.598944 0.641027 O\n0.609600 0.906303 0.480434 O\n0.318457 0.559905 0.354590 O\n0.093697 0.390400 0.519566 O\n0.560844 0.314954 0.823607 O\n0.401056 0.234674 0.358973 O\n0.060946 0.068045 0.570323 O\n0.820497 0.568238 0.310385 O\n",
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"formula_full": "Li6 Sb4 P6 O24",
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{
"id": "mp-1247678",
"created_at": "2022-09-04T14:44:10.854382Z",
"structure_string": "Sr1 Ca7 Mn6 Cr2 O24\n1.0\n7.645433 0.000000 0.000000\n0.000000 7.613219 0.002602\n0.000000 0.002602 7.613219\nSr Ca Mn Cr O\n1 7 6 2 24\ndirect\n0.250000 0.250780 0.250780 Sr\n0.250000 0.250654 0.748834 Ca\n0.250000 0.748834 0.250654 Ca\n0.250000 0.749170 0.749170 Ca\n0.750000 0.250817 0.250817 Ca\n0.750000 0.251236 0.749367 Ca\n0.750000 0.749367 0.251236 Ca\n0.750000 0.748912 0.748912 Ca\n0.999633 0.999650 0.500285 Mn\n0.999633 0.500285 0.999650 Mn\n0.999640 0.500357 0.500357 Mn\n0.500367 0.999650 0.500285 Mn\n0.500367 0.500285 0.999650 Mn\n0.500360 0.500357 0.500357 Mn\n0.999642 0.999553 0.999553 Cr\n0.500358 0.999553 0.999553 Cr\n0.997284 0.998564 0.250111 O\n0.000509 0.999245 0.749958 O\n0.997797 0.502097 0.249926 O\n0.999983 0.500163 0.750058 O\n0.502716 0.998564 0.250111 O\n0.499491 0.999245 0.749958 O\n0.502203 0.502097 0.249926 O\n0.500017 0.500163 0.750058 O\n0.250000 0.997503 0.997503 O\n0.250000 0.997718 0.502229 O\n0.250000 0.502229 0.997718 O\n0.250000 0.502150 0.502150 O\n0.750000 0.000492 0.000492 O\n0.750000 0.000066 0.500040 O\n0.750000 0.500040 0.000066 O\n0.750000 0.500096 0.500096 O\n0.997284 0.250111 0.998564 O\n0.997797 0.249926 0.502097 O\n0.000509 0.749958 0.999245 O\n0.999983 0.750058 0.500163 O\n0.502716 0.250111 0.998564 O\n0.502203 0.249926 0.502097 O\n0.499491 0.749958 0.999245 O\n0.500017 0.750058 0.500163 O\n",
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"formula_full": "Sr1 Ca7 Mn6 Cr2 O24",
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{
"id": "mp-1226809",
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"structure_string": "Cd2 H2 O2 F2\n1.0\n0.000000 -0.002398 3.534358\n4.844687 0.000000 0.000000\n0.000000 5.627958 -0.004345\nCd H O F\n2 2 2 2\ndirect\n0.747756 0.754532 0.983369 Cd\n0.252244 0.254532 0.516631 Cd\n0.749699 0.684167 0.522404 H\n0.250301 0.184167 0.977596 H\n0.248159 0.021553 0.869692 O\n0.751841 0.521553 0.630308 O\n0.248874 0.479748 0.144198 F\n0.751126 0.979748 0.355802 F\n",
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{
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"structure_string": "Ho4 Sb4 O14\n1.0\n-3.699845 3.853137 5.319221\n3.699845 -3.853137 5.319221\n3.699845 3.853137 -5.319221\nHo Sb O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.128841 0.828191 0.203126 O\n0.119030 0.872165 0.753134 O\n0.371159 0.574285 0.699350 O\n0.125065 0.425715 0.796874 O\n0.625065 0.828191 0.699350 O\n0.380970 0.134104 0.753134 O\n0.750000 0.531594 0.781594 O\n0.250000 0.468406 0.218406 O\n0.619030 0.865896 0.246866 O\n0.628841 0.425715 0.300650 O\n0.874935 0.574285 0.203126 O\n0.374935 0.171809 0.300650 O\n0.880970 0.127835 0.246866 O\n0.871159 0.171809 0.796874 O\n",
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"formula_full": "Ho4 Sb4 O14",
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"updated_at": "2021-11-28T01:36:30.384000Z",
"spacegroup": 74
},
{
"id": "mp-1218308",
"created_at": "2022-09-04T14:44:11.718329Z",
"structure_string": "Ta16 Se64 Br8\n1.0\n14.564568 0.000000 0.000000\n0.000000 13.000173 0.000000\n0.000000 9.722225 13.249891\nTa Se Br\n16 64 8\ndirect\n0.882667 0.219660 0.804056 Ta\n0.382667 0.780340 0.695944 Ta\n0.117333 0.780340 0.195944 Ta\n0.617333 0.219660 0.304056 Ta\n0.857856 0.009833 0.725885 Ta\n0.357856 0.990167 0.774115 Ta\n0.142144 0.990167 0.274115 Ta\n0.642144 0.009833 0.225885 Ta\n0.888910 0.489306 0.770784 Ta\n0.388910 0.510694 0.729216 Ta\n0.111090 0.510694 0.229216 Ta\n0.611090 0.489306 0.270784 Ta\n0.879121 0.747667 0.745939 Ta\n0.379121 0.252333 0.754061 Ta\n0.120879 0.252333 0.254061 Ta\n0.620879 0.747667 0.245939 Ta\n0.930651 0.712074 0.603899 Se\n0.430651 0.287926 0.896101 Se\n0.069349 0.287926 0.396101 Se\n0.569349 0.712074 0.103899 Se\n0.863248 0.780823 0.894835 Se\n0.363248 0.219177 0.605165 Se\n0.136752 0.219177 0.105165 Se\n0.636752 0.780823 0.394835 Se\n0.004972 0.926144 0.678348 Se\n0.504972 0.073856 0.821652 Se\n0.995028 0.073856 0.321652 Se\n0.495028 0.926144 0.178348 Se\n0.320105 0.989779 0.521428 Se\n0.820105 0.010221 0.978572 Se\n0.679895 0.010221 0.478572 Se\n0.179895 0.989779 0.021428 Se\n0.742791 0.345575 0.821352 Se\n0.242791 0.654425 0.678648 Se\n0.257209 0.654425 0.178648 Se\n0.757209 0.345575 0.321352 Se\n0.966483 0.259379 0.920452 Se\n0.466483 0.740621 0.579548 Se\n0.033517 0.740621 0.079548 Se\n0.533517 0.259379 0.420452 Se\n0.774025 0.687726 0.652195 Se\n0.274025 0.312274 0.847805 Se\n0.225975 0.312274 0.347805 Se\n0.725975 0.687726 0.152195 Se\n0.800855 0.423759 0.657996 Se\n0.300855 0.576241 0.842004 Se\n0.199145 0.576241 0.342004 Se\n0.699145 0.423759 0.157996 Se\n0.867406 0.993671 0.574491 Se\n0.367406 0.006329 0.925509 Se\n0.132594 0.006329 0.425509 Se\n0.632594 0.993671 0.074491 Se\n0.842906 0.508729 0.913600 Se\n0.342906 0.491271 0.586400 Se\n0.157094 0.491271 0.086400 Se\n0.657094 0.508729 0.413600 Se\n0.951252 0.228539 0.646409 Se\n0.451252 0.771461 0.853591 Se\n0.048748 0.771461 0.353591 Se\n0.548748 0.228539 0.146409 Se\n0.000135 0.567791 0.856297 Se\n0.500135 0.432209 0.643703 Se\n0.999865 0.432209 0.143703 Se\n0.499865 0.567791 0.356297 Se\n0.034324 0.378182 0.755219 Se\n0.534324 0.621818 0.744781 Se\n0.965676 0.621818 0.244781 Se\n0.465676 0.378182 0.255219 Se\n0.996647 0.052959 0.814050 Se\n0.496647 0.947041 0.685950 Se\n0.003353 0.947041 0.185950 Se\n0.503353 0.052959 0.314050 Se\n0.732209 0.817389 0.796853 Se\n0.232209 0.182611 0.703147 Se\n0.267791 0.182611 0.203147 Se\n0.767791 0.817389 0.296853 Se\n0.748458 0.069013 0.825386 Se\n0.248458 0.930987 0.674614 Se\n0.251542 0.930987 0.174614 Se\n0.751542 0.069013 0.325386 Se\n0.218411 0.838431 0.885790 Br\n0.718411 0.161569 0.614210 Br\n0.781589 0.161569 0.114210 Br\n0.281589 0.838431 0.385790 Br\n0.132370 0.528739 0.544716 Br\n0.632370 0.471261 0.955284 Br\n0.867630 0.471261 0.455284 Br\n0.367630 0.528739 0.044716 Br\n",
"nsites": 88,
"nelements": 3,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Se-Ta",
"density": 5.684259549090639,
"density_atomic": 0.03507709567445441,
"volume": 2508.759585363498,
"volume_molar": 17.168299268247978,
"formula_full": "Ta16 Se64 Br8",
"formula_reduced": "Ta2Se8Br",
"formula_anonymous": "AB2C8",
"energy": -509.99145218000007,
"energy_per_atom": -5.795357411136364,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.51145218,
"band_gap": 0.5301,
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"total_magnetization": 1.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.638000Z",
"spacegroup": 14
},
{
"id": "mp-1211477",
"created_at": "2022-09-04T14:44:09.132986Z",
"structure_string": "La12 As4 Br12\n1.0\n-6.106188 6.106188 6.106188\n6.106188 -6.106188 6.106188\n6.106188 6.106188 -6.106188\nLa As Br\n12 4 12\ndirect\n0.481624 0.490812 0.240812 La\n0.750000 0.240812 0.259188 La\n0.750000 0.009188 0.490812 La\n0.240812 0.481624 0.490812 La\n0.259188 0.750000 0.240812 La\n0.018376 0.259188 0.009188 La\n0.009188 0.018376 0.259188 La\n0.490812 0.750000 0.009188 La\n0.490812 0.240812 0.481624 La\n0.009188 0.490812 0.750000 La\n0.259188 0.009188 0.018376 La\n0.240812 0.259188 0.750000 La\n0.250000 0.250000 0.250000 As\n0.500000 0.000000 0.250000 As\n0.000000 0.250000 0.500000 As\n0.250000 0.500000 0.000000 As\n0.250000 0.754838 0.745162 Br\n0.509676 0.504838 0.754838 Br\n0.990324 0.745162 0.995162 Br\n0.745162 0.250000 0.754838 Br\n0.995162 0.990324 0.745162 Br\n0.250000 0.995162 0.504838 Br\n0.754838 0.509676 0.504838 Br\n0.504838 0.250000 0.995162 Br\n0.754838 0.745162 0.250000 Br\n0.745162 0.995162 0.990324 Br\n0.995162 0.504838 0.250000 Br\n0.504838 0.754838 0.509676 Br\n",
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"elements": [
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"As",
"Br"
],
"chemical_system": "As-Br-La",
"density": 5.3341331816994915,
"density_atomic": 0.03074592233165812,
"volume": 910.6898696341684,
"volume_molar": 19.586794941582184,
"formula_full": "La12 As4 Br12",
"formula_reduced": "La3AsBr3",
"formula_anonymous": "AB3C3",
"energy": -151.79683383,
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"updated_at": "2021-11-28T01:36:32.633000Z",
"spacegroup": 214
}
]
}