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{
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"results": [
{
"id": "mp-29599",
"created_at": "2022-09-04T14:44:16.782765Z",
"structure_string": "Re12 S28 Br28\n1.0\n4.987569 -8.638722 0.000000\n4.987569 8.638722 0.000000\n0.000000 0.000000 26.022579\nRe S Br\n12 28 28\ndirect\n0.632623 0.471541 0.669184 Re\n0.528459 0.161081 0.669184 Re\n0.838919 0.367377 0.669184 Re\n0.471541 0.632623 0.169184 Re\n0.161081 0.528459 0.169184 Re\n0.367377 0.838919 0.169184 Re\n0.857493 0.027389 0.425058 Re\n0.972611 0.830104 0.425058 Re\n0.169896 0.142507 0.425058 Re\n0.027389 0.857493 0.925058 Re\n0.830104 0.972611 0.925058 Re\n0.142507 0.169896 0.925058 Re\n0.032122 0.197489 0.361311 S\n0.356951 0.272203 0.662872 S\n0.727797 0.084748 0.662872 S\n0.915252 0.643049 0.662872 S\n0.272203 0.356951 0.162872 S\n0.084748 0.727797 0.162872 S\n0.643049 0.915252 0.162872 S\n0.466786 0.293811 0.732882 S\n0.706189 0.172975 0.732882 S\n0.827025 0.533214 0.732882 S\n0.293811 0.466786 0.232882 S\n0.172975 0.706189 0.232882 S\n0.000000 0.000000 0.992337 S\n0.000000 0.000000 0.492337 S\n0.197489 0.032122 0.861311 S\n0.967878 0.165367 0.861311 S\n0.834633 0.802511 0.861311 S\n0.533214 0.827025 0.232882 S\n0.165367 0.967878 0.361311 S\n0.802511 0.834633 0.361311 S\n0.305733 0.049573 0.931306 S\n0.950427 0.256160 0.931306 S\n0.743840 0.694267 0.931306 S\n0.049573 0.305733 0.431306 S\n0.256160 0.950427 0.431306 S\n0.694267 0.743840 0.431306 S\n0.333333 0.666667 0.101701 S\n0.666667 0.333333 0.601701 S\n0.982945 0.386826 0.093642 Br\n0.613174 0.596120 0.093642 Br\n0.017055 0.403880 0.593642 Br\n0.386826 0.982945 0.593642 Br\n0.596120 0.613174 0.593642 Br\n0.416402 0.078981 0.220502 Br\n0.921019 0.337421 0.220502 Br\n0.662579 0.583598 0.220502 Br\n0.078981 0.416402 0.720502 Br\n0.337421 0.921019 0.720502 Br\n0.583598 0.662579 0.720502 Br\n0.333333 0.666667 0.315048 Br\n0.335996 0.410815 0.875051 Br\n0.589185 0.925181 0.875051 Br\n0.074819 0.664004 0.875051 Br\n0.410815 0.335996 0.375051 Br\n0.925181 0.589185 0.375051 Br\n0.664004 0.074819 0.375051 Br\n0.293671 0.338934 0.001611 Br\n0.661066 0.954736 0.001611 Br\n0.045264 0.706329 0.001611 Br\n0.338934 0.293671 0.501611 Br\n0.954736 0.661066 0.501611 Br\n0.706329 0.045264 0.501611 Br\n0.000000 0.000000 0.778886 Br\n0.000000 0.000000 0.278886 Br\n0.403880 0.017055 0.093642 Br\n0.666667 0.333333 0.815048 Br\n",
"nsites": 68,
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"elements": [
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"S",
"Br"
],
"chemical_system": "Br-Re-S",
"density": 3.976249062958257,
"density_atomic": 0.03032425682267577,
"volume": 2242.429234049726,
"volume_molar": 19.859153664391815,
"formula_full": "Re12 S28 Br28",
"formula_reduced": "Re3(SBr)7",
"formula_anonymous": "A3B7C7",
"energy": -364.4476895,
"energy_per_atom": -5.359524845588235,
"energy_above_hull": null,
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"energy_uncorrected": -335.4116895,
"band_gap": 1.3261,
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"total_magnetization": 0.0047461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.840000Z",
"spacegroup": 159
},
{
"id": "mp-1522359",
"created_at": "2022-09-04T14:45:29.710494Z",
"structure_string": "Sr8 Gd4 W4 O24\n1.0\n8.413968 0.000000 0.000000\n-0.000000 8.413968 -0.000000\n0.000000 0.000000 8.413968\nSr Gd W O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.750000 0.250000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.250000 0.250000 W\n0.250000 0.750000 0.750000 W\n0.750000 0.250000 0.750000 W\n0.750000 0.750000 0.250000 W\n0.214872 0.287200 0.484133 O\n0.214872 0.712800 0.515867 O\n0.785128 0.287200 0.515867 O\n0.785128 0.712800 0.484133 O\n0.287200 0.484133 0.214872 O\n0.712800 0.515867 0.214872 O\n0.287200 0.515867 0.785128 O\n0.712800 0.484133 0.785128 O\n0.484133 0.214872 0.287200 O\n0.515867 0.214872 0.712800 O\n0.515867 0.785128 0.287200 O\n0.484133 0.785128 0.712800 O\n0.285128 0.212800 0.015867 O\n0.285128 0.787200 0.984133 O\n0.714872 0.212800 0.984133 O\n0.714872 0.787200 0.015867 O\n0.212800 0.015867 0.285128 O\n0.787200 0.984133 0.285128 O\n0.212800 0.984133 0.714872 O\n0.787200 0.015867 0.714872 O\n0.015867 0.285128 0.212800 O\n0.984133 0.285128 0.787200 O\n0.984133 0.714872 0.212800 O\n0.015867 0.714872 0.787200 O\n",
"nsites": 40,
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"elements": [
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"chemical_system": "Gd-O-Sr-W",
"density": 6.827936994932556,
"density_atomic": 0.06715176366412592,
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"formula_full": "Sr8 Gd4 W4 O24",
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"energy": -364.43710382,
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"updated_at": "2021-11-28T01:37:01.268000Z",
"spacegroup": 201
},
{
"id": "mp-1276363",
"created_at": "2022-09-04T14:40:59.961025Z",
"structure_string": "La8 Ti4 Cr4 O24\n1.0\n-5.702702 -3.351823 4.561904\n-0.037873 -6.532424 -4.485506\n2.803012 -1.679131 9.061819\nLa Ti Cr O\n8 4 4 24\ndirect\n0.626443 0.384792 0.252758 La\n0.878524 0.626375 0.749370 La\n0.129043 0.875906 0.248332 La\n0.377425 0.129598 0.749160 La\n0.871258 0.123775 0.750613 La\n0.123337 0.365323 0.247158 La\n0.372815 0.620127 0.750805 La\n0.621067 0.873932 0.251760 La\n0.500775 0.499478 0.998860 Ti\n0.752523 0.750144 0.499654 Ti\n0.997293 0.999970 0.000401 Ti\n0.249295 0.250466 0.501118 Ti\n0.751380 0.248458 0.499782 Cr\n0.998713 0.501562 0.000376 Cr\n0.247786 0.751769 0.501091 Cr\n0.502247 0.998281 0.999133 Cr\n0.817756 0.985073 0.471218 O\n0.064899 0.237655 0.972542 O\n0.309910 0.473790 0.465934 O\n0.559484 0.720623 0.960053 O\n0.593878 0.338146 0.748537 O\n0.836594 0.599469 0.248854 O\n0.078709 0.845686 0.753402 O\n0.335646 0.087962 0.252871 O\n0.982804 0.309989 0.531138 O\n0.233233 0.560522 0.028614 O\n0.501092 0.821380 0.533727 O\n0.747015 0.077657 0.038985 O\n0.913577 0.150498 0.251086 O\n0.156251 0.411696 0.751302 O\n0.414205 0.662242 0.247229 O\n0.671088 0.904470 0.746776 O\n0.516559 0.189337 0.471399 O\n0.767324 0.440039 0.968842 O\n0.003056 0.672378 0.460896 O\n0.249084 0.928700 0.966222 O\n0.685218 0.512311 0.527561 O\n0.932454 0.764907 0.028749 O\n0.190256 0.029303 0.539792 O\n0.439986 0.276208 0.033902 O\n",
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"elements": [
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"formula_full": "La8 Ti4 Cr4 O24",
"formula_reduced": "La2TiCrO6",
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"updated_at": "2021-11-28T01:35:13.418000Z",
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{
"id": "mp-1276293",
"created_at": "2022-09-04T14:46:58.987302Z",
"structure_string": "La8 Ti4 Cr4 O24\n1.0\n2.807394 -4.905379 0.007977\n5.680004 3.293187 8.959664\n-5.749498 -3.355139 4.544416\nLa Ti Cr O\n8 4 4 24\ndirect\n0.001991 0.249638 0.251082 La\n0.508140 0.488981 0.747212 La\n0.006985 0.753940 0.252417 La\n0.501230 0.000296 0.751150 La\n0.991891 0.761036 0.752781 La\n0.498066 0.000573 0.248886 La\n0.998640 0.249650 0.749002 La\n0.493047 0.496185 0.247622 La\n0.000312 0.001709 0.000408 Ti\n0.499601 0.248252 0.499551 Ti\n0.001111 0.501441 0.000432 Ti\n0.498899 0.748561 0.499548 Ti\n0.998310 0.001195 0.498851 Cr\n0.501778 0.248757 0.001269 Cr\n0.000745 0.501734 0.501841 Cr\n0.499487 0.748407 0.998085 Cr\n0.708195 0.613212 0.549063 O\n0.210298 0.861796 0.041553 O\n0.715875 0.108463 0.537903 O\n0.223762 0.357926 0.051595 O\n0.224863 0.643248 0.454152 O\n0.719448 0.894809 0.958053 O\n0.213327 0.142513 0.464485 O\n0.721647 0.387439 0.956770 O\n0.094368 0.478420 0.770221 O\n0.591612 0.752188 0.267286 O\n0.073949 0.001548 0.747156 O\n0.576790 0.247860 0.248808 O\n0.780538 0.355117 0.541946 O\n0.275080 0.606834 0.045956 O\n0.778445 0.862501 0.543053 O\n0.286616 0.107548 0.035510 O\n0.908433 0.497552 0.232724 O\n0.405627 0.771620 0.729829 O\n0.923121 0.002093 0.251126 O\n0.425898 0.248359 0.752768 O\n0.289748 0.388299 0.458460 O\n0.791815 0.636818 0.950985 O\n0.276361 0.892073 0.448395 O\n0.783948 0.141407 0.962069 O\n",
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{
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"created_at": "2022-09-04T14:48:23.039578Z",
"structure_string": "K8 Ag24 As16 S40\n1.0\n6.441787 0.000000 0.000000\n0.000000 17.042064 0.000000\n0.000000 0.000000 19.720468\nK Ag As S\n8 24 16 40\ndirect\n0.909731 0.623975 0.478889 K\n0.409731 0.123975 0.021111 K\n0.090269 0.376025 0.521111 K\n0.090269 0.123975 0.521111 K\n0.590269 0.623975 0.978889 K\n0.409731 0.376025 0.021111 K\n0.590269 0.876025 0.978889 K\n0.909731 0.876025 0.478889 K\n0.096291 0.126004 0.314650 Ag\n0.909317 0.976151 0.265378 Ag\n0.090683 0.476151 0.734622 Ag\n0.909317 0.523849 0.265378 Ag\n0.409317 0.023849 0.234622 Ag\n0.903709 0.626004 0.685350 Ag\n0.590683 0.976151 0.765378 Ag\n0.096291 0.373996 0.314650 Ag\n0.839785 0.368159 0.140635 Ag\n0.903709 0.873996 0.685350 Ag\n0.090683 0.023849 0.734622 Ag\n0.160215 0.868159 0.859365 Ag\n0.590683 0.523849 0.765378 Ag\n0.596291 0.626004 0.185350 Ag\n0.596291 0.873996 0.185350 Ag\n0.160215 0.631841 0.859365 Ag\n0.339785 0.631841 0.359365 Ag\n0.403709 0.126004 0.814650 Ag\n0.339785 0.868159 0.359365 Ag\n0.660215 0.131841 0.640635 Ag\n0.839785 0.131841 0.140635 Ag\n0.403709 0.373996 0.814650 Ag\n0.409317 0.476151 0.234622 Ag\n0.660215 0.368159 0.640635 Ag\n0.595654 0.750000 0.787341 As\n0.406931 0.539147 0.589005 As\n0.904346 0.750000 0.287341 As\n0.593069 0.460853 0.410995 As\n0.593069 0.039147 0.410995 As\n0.490975 0.750000 0.609033 As\n0.406931 0.960853 0.589005 As\n0.906931 0.460853 0.910995 As\n0.990975 0.250000 0.890967 As\n0.906931 0.039147 0.910995 As\n0.095654 0.250000 0.712659 As\n0.093069 0.960853 0.089005 As\n0.509025 0.250000 0.390967 As\n0.404346 0.250000 0.212659 As\n0.093069 0.539147 0.089005 As\n0.009025 0.750000 0.109033 As\n0.746348 0.991634 0.606232 S\n0.188440 0.909827 0.191297 S\n0.311560 0.909827 0.691297 S\n0.380768 0.750000 0.879386 S\n0.746348 0.508366 0.606232 S\n0.658519 0.750000 0.111117 S\n0.619232 0.250000 0.120614 S\n0.811560 0.090173 0.808703 S\n0.075812 0.845541 0.025962 S\n0.811560 0.409827 0.808703 S\n0.924188 0.345541 0.974038 S\n0.424188 0.845541 0.525962 S\n0.688440 0.090173 0.308703 S\n0.119232 0.750000 0.379386 S\n0.795122 0.643256 0.813959 S\n0.311560 0.590173 0.691297 S\n0.204878 0.143256 0.186041 S\n0.880768 0.250000 0.620614 S\n0.253652 0.008366 0.393768 S\n0.704878 0.643256 0.313959 S\n0.341481 0.250000 0.888883 S\n0.575812 0.154459 0.474038 S\n0.841481 0.750000 0.611117 S\n0.688440 0.409827 0.308703 S\n0.075812 0.654459 0.025962 S\n0.253652 0.491634 0.393768 S\n0.246348 0.008366 0.893768 S\n0.246348 0.491634 0.893768 S\n0.188440 0.590173 0.191297 S\n0.158519 0.250000 0.388883 S\n0.295122 0.356744 0.686041 S\n0.575812 0.345541 0.474038 S\n0.704878 0.856744 0.313959 S\n0.753652 0.508366 0.106232 S\n0.295122 0.143256 0.686041 S\n0.424188 0.654459 0.525962 S\n0.924188 0.154459 0.974038 S\n0.795122 0.856744 0.813959 S\n0.204878 0.356744 0.186041 S\n0.753652 0.991634 0.106232 S\n",
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{
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},
{
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"structure_string": "Ta4 Sb12 O32\n1.0\n5.578798 0.000000 0.000000\n-0.002431 4.961089 0.000000\n-0.017892 -0.001721 23.912634\nTa Sb O\n4 12 32\ndirect\n0.870679 0.996949 0.427683 Ta\n0.634572 0.502568 0.177787 Ta\n0.370352 0.502485 0.427629 Ta\n0.365476 0.497363 0.927730 Ta\n0.017774 0.451816 0.302227 Sb\n0.018260 0.456988 0.802114 Sb\n0.865730 0.997798 0.926883 Sb\n0.633830 0.500599 0.677862 Sb\n0.483017 0.953387 0.052273 Sb\n0.485325 0.955055 0.552499 Sb\n0.520119 0.048314 0.302443 Sb\n0.516113 0.043488 0.802325 Sb\n0.134145 0.002741 0.177041 Sb\n0.133868 0.999520 0.677747 Sb\n0.983045 0.546059 0.051951 Sb\n0.985098 0.544592 0.552554 Sb\n0.918946 0.289607 0.149385 O\n0.921923 0.295314 0.648272 O\n0.856097 0.789748 0.706488 O\n0.862561 0.784873 0.203785 O\n0.845065 0.165238 0.349141 O\n0.843834 0.163032 0.847739 O\n0.821530 0.837468 0.505022 O\n0.820335 0.841222 0.004776 O\n0.680111 0.341894 0.254397 O\n0.679073 0.342964 0.755167 O\n0.657865 0.661165 0.598767 O\n0.656132 0.664442 0.098600 O\n0.637345 0.283700 0.952108 O\n0.631709 0.279706 0.452372 O\n0.576462 0.788459 0.400825 O\n0.578566 0.791093 0.900326 O\n0.422428 0.204481 0.648290 O\n0.421115 0.209392 0.150583 O\n0.355896 0.710245 0.706326 O\n0.363027 0.716656 0.202128 O\n0.345143 0.334845 0.348707 O\n0.343734 0.334438 0.848733 O\n0.321551 0.662392 0.504912 O\n0.321402 0.658137 0.004568 O\n0.180558 0.156953 0.255228 O\n0.179453 0.158809 0.754592 O\n0.156007 0.838135 0.098108 O\n0.157826 0.838615 0.598732 O\n0.131961 0.219634 0.452433 O\n0.137395 0.215680 0.953790 O\n0.081125 0.710906 0.899314 O\n0.076424 0.711038 0.400837 O\n",
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"elements": [
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],
"chemical_system": "O-Sb-Ta",
"density": 6.766555254966666,
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"volume": 661.827900169208,
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"formula_full": "Ta4 Sb12 O32",
"formula_reduced": "TaSb3O8",
"formula_anonymous": "AB3C8",
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"total_magnetization": 8.3e-05,
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"updated_at": "2021-11-28T01:35:42.712000Z",
"spacegroup": 1
},
{
"id": "mp-738610",
"created_at": "2022-09-04T14:46:12.643532Z",
"structure_string": "Li2 H40 C16 Cl2 O8\n1.0\n4.038534 6.665260 0.000000\n-4.038534 6.665260 0.000000\n0.000000 1.183482 12.154471\nLi H C Cl O\n2 40 16 2 8\ndirect\n0.053809 0.946191 0.750000 Li\n0.946191 0.053809 0.250000 Li\n0.138697 0.710718 0.469209 H\n0.289282 0.861303 0.030791 H\n0.861303 0.289282 0.530791 H\n0.710718 0.138697 0.969209 H\n0.239819 0.549491 0.586546 H\n0.450509 0.760181 0.913454 H\n0.760181 0.450509 0.413454 H\n0.549491 0.239819 0.086546 H\n0.441068 0.874221 0.599676 H\n0.125779 0.558932 0.900324 H\n0.558932 0.125779 0.400324 H\n0.874221 0.441068 0.099676 H\n0.492668 0.624379 0.604910 H\n0.375621 0.507332 0.895090 H\n0.507332 0.375621 0.395090 H\n0.624379 0.492668 0.104910 H\n0.423298 0.768596 0.477699 H\n0.231404 0.576702 0.022301 H\n0.576702 0.231404 0.522301 H\n0.768596 0.423298 0.977699 H\n0.889009 0.648809 0.585316 H\n0.351191 0.110991 0.914684 H\n0.110991 0.351191 0.414684 H\n0.648809 0.889009 0.085316 H\n0.833055 0.900354 0.578634 H\n0.099646 0.166945 0.921366 H\n0.166945 0.099646 0.421366 H\n0.900354 0.833055 0.078634 H\n0.778141 0.771329 0.869634 H\n0.228671 0.221859 0.630366 H\n0.221859 0.228671 0.130366 H\n0.771329 0.778141 0.369634 H\n0.644451 0.918638 0.755923 H\n0.081362 0.355549 0.744077 H\n0.355549 0.081362 0.244077 H\n0.918638 0.644451 0.255923 H\n0.728300 0.658855 0.762198 H\n0.341145 0.271700 0.737802 H\n0.271700 0.341145 0.237802 H\n0.658855 0.728300 0.262198 H\n0.138174 0.699688 0.560173 C\n0.300312 0.861826 0.939827 C\n0.861826 0.300312 0.439827 C\n0.699688 0.138174 0.060173 C\n0.401579 0.769856 0.567986 C\n0.230144 0.598421 0.932014 C\n0.598421 0.230144 0.432014 C\n0.769856 0.401579 0.067986 C\n0.936597 0.753613 0.608945 C\n0.246387 0.063403 0.891055 C\n0.063403 0.246387 0.391055 C\n0.753613 0.936597 0.108945 C\n0.761602 0.776095 0.780648 C\n0.223905 0.238398 0.719352 C\n0.238398 0.223905 0.219352 C\n0.776095 0.761602 0.280648 C\n0.754373 0.245627 0.750000 Cl\n0.245627 0.754373 0.250000 Cl\n0.201001 0.829933 0.599038 O\n0.170067 0.798999 0.900962 O\n0.798999 0.170067 0.400962 O\n0.829933 0.201001 0.099038 O\n0.942311 0.748188 0.726410 O\n0.251812 0.057689 0.773590 O\n0.057689 0.251812 0.273590 O\n0.748188 0.942311 0.226410 O\n",
"nsites": 68,
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"elements": [
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"C",
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],
"chemical_system": "C-Cl-H-Li-O",
"density": 1.129971754404703,
"density_atomic": 0.10392068879912952,
"volume": 654.3451625059821,
"volume_molar": 5.7949392268177915,
"formula_full": "Li2 H40 C16 Cl2 O8",
"formula_reduced": "LiH20C8ClO4",
"formula_anonymous": "ABC4D8E20",
"energy": -364.32820773,
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"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:24.335000Z",
"spacegroup": 15
}
]
}