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{
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"results": [
{
"id": "mp-675170",
"created_at": "2022-09-04T14:40:35.804252Z",
"structure_string": "Yb3 Bi14 Te24\n1.0\n7.845233 0.038248 -2.824203\n-3.867597 6.798602 -2.761861\n0.023643 0.268757 25.481575\nYb Bi Te\n3 14 24\ndirect\n0.115931 0.738637 0.955300 Yb\n0.257862 0.625421 0.798466 Yb\n0.625565 0.378522 0.076145 Yb\n0.048681 0.739571 0.611108 Bi\n0.361083 0.250860 0.881297 Bi\n0.099189 0.726441 0.286768 Bi\n0.438875 0.269314 0.565075 Bi\n0.762068 0.902791 0.719714 Bi\n0.568289 0.316721 0.745971 Bi\n0.835747 0.094864 0.913490 Bi\n0.247415 0.596809 0.113218 Bi\n0.436028 0.279876 0.225704 Bi\n0.752257 0.844496 0.366121 Bi\n0.613510 0.323864 0.424797 Bi\n0.885520 0.146806 0.568304 Bi\n0.780145 0.908656 0.050383 Bi\n0.922549 0.149934 0.248254 Bi\n0.007010 0.881391 0.836265 Te\n0.997527 0.357462 0.832630 Te\n0.017096 0.894532 0.498480 Te\n0.486331 0.999602 0.948810 Te\n0.128003 0.150368 0.706506 Te\n0.013251 0.381777 0.505694 Te\n0.394672 0.520107 0.675176 Te\n0.655773 0.646940 0.879495 Te\n0.003507 0.867625 0.163716 Te\n0.486079 0.992493 0.787267 Te\n0.107430 0.107538 0.367790 Te\n0.990844 0.361937 0.159044 Te\n0.350540 0.489219 0.332943 Te\n0.625942 0.633625 0.540521 Te\n0.487429 0.994975 0.623293 Te\n0.885644 0.515251 0.670331 Te\n0.484637 0.999409 0.456130 Te\n0.139561 0.142112 0.039021 Te\n0.386182 0.538071 0.002377 Te\n0.639824 0.620667 0.207616 Te\n0.480995 0.983348 0.291820 Te\n0.850553 0.490385 0.335865 Te\n0.503174 0.001401 0.126391 Te\n0.877280 0.511182 0.004367 Te\n",
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"spacegroup": 1
},
{
"id": "mp-562267",
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"structure_string": "Co8 Sn2 C32 O32\n1.0\n0.000000 8.819701 8.819701\n8.819701 0.000000 8.819701\n8.819701 8.819701 0.000000\nCo Sn C O\n8 2 32 32\ndirect\n0.911021 0.911021 0.266937 Co\n0.411021 0.411021 0.411021 Co\n0.911021 0.911021 0.911021 Co\n0.766937 0.411021 0.411021 Co\n0.911021 0.266937 0.911021 Co\n0.266937 0.911021 0.911021 Co\n0.411021 0.766937 0.411021 Co\n0.411021 0.411021 0.766937 Co\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.254585 0.762090 0.041627 C\n0.762090 0.941698 0.041627 C\n0.353187 0.940440 0.353187 C\n0.754585 0.541627 0.262090 C\n0.353187 0.353187 0.353187 C\n0.754585 0.441698 0.541627 C\n0.254585 0.041627 0.941698 C\n0.440440 0.853187 0.853187 C\n0.853187 0.853187 0.853187 C\n0.441698 0.262090 0.541627 C\n0.254585 0.941698 0.762090 C\n0.041627 0.941698 0.254585 C\n0.762090 0.041627 0.254585 C\n0.853187 0.853187 0.440440 C\n0.853187 0.440440 0.853187 C\n0.541627 0.262090 0.754585 C\n0.441698 0.541627 0.754585 C\n0.041627 0.254585 0.762090 C\n0.940440 0.353187 0.353187 C\n0.541627 0.441698 0.262090 C\n0.941698 0.041627 0.762090 C\n0.941698 0.254585 0.041627 C\n0.262090 0.541627 0.441698 C\n0.941698 0.762090 0.254585 C\n0.041627 0.762090 0.941698 C\n0.762090 0.254585 0.941698 C\n0.541627 0.754585 0.441698 C\n0.262090 0.754585 0.541627 C\n0.353187 0.353187 0.940440 C\n0.441698 0.754585 0.262090 C\n0.754585 0.262090 0.441698 C\n0.262090 0.441698 0.754585 C\n0.623601 0.160373 0.759399 O\n0.315423 0.315423 0.053730 O\n0.759399 0.160373 0.456627 O\n0.123601 0.660373 0.956627 O\n0.815423 0.815423 0.815423 O\n0.553730 0.815423 0.815423 O\n0.660373 0.956627 0.123601 O\n0.759399 0.456627 0.623601 O\n0.623601 0.456627 0.160373 O\n0.160373 0.623601 0.456627 O\n0.123601 0.956627 0.259399 O\n0.815423 0.553730 0.815423 O\n0.956627 0.660373 0.259399 O\n0.456627 0.623601 0.759399 O\n0.160373 0.759399 0.623601 O\n0.160373 0.456627 0.759399 O\n0.123601 0.259399 0.660373 O\n0.315423 0.053730 0.315423 O\n0.259399 0.660373 0.123601 O\n0.053730 0.315423 0.315423 O\n0.956627 0.259399 0.123601 O\n0.660373 0.123601 0.259399 O\n0.456627 0.759399 0.160373 O\n0.456627 0.160373 0.623601 O\n0.259399 0.956627 0.660373 O\n0.660373 0.259399 0.956627 O\n0.259399 0.123601 0.956627 O\n0.623601 0.759399 0.456627 O\n0.815423 0.815423 0.553730 O\n0.759399 0.623601 0.160373 O\n0.315423 0.315423 0.315423 O\n0.956627 0.123601 0.660373 O\n",
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"elements": [
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],
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"density_atomic": 0.05393120667704051,
"volume": 1372.1183811654475,
"volume_molar": 11.166337879407644,
"formula_full": "Co8 Sn2 C32 O32",
"formula_reduced": "Co4Sn(CO)16",
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"updated_at": "2021-11-28T01:37:01.648000Z",
"spacegroup": 219
},
{
"id": "mp-24359",
"created_at": "2022-09-04T14:42:24.392288Z",
"structure_string": "Ca8 As8 H56 O56\n1.0\n10.853822 0.000000 0.000000\n0.000000 11.117913 0.000000\n0.000000 0.000000 11.370860\nCa As H O\n8 8 56 56\ndirect\n0.086036 0.248565 0.199568 Ca\n0.586036 0.751435 0.300432 Ca\n0.913964 0.251435 0.699568 Ca\n0.413964 0.748565 0.800432 Ca\n0.913964 0.751435 0.800432 Ca\n0.413964 0.248565 0.699568 Ca\n0.086036 0.748565 0.300432 Ca\n0.586036 0.251435 0.199568 Ca\n0.650671 0.367089 0.503564 As\n0.150671 0.632911 0.996436 As\n0.349329 0.132911 0.003564 As\n0.849329 0.867089 0.496436 As\n0.349329 0.632911 0.496436 As\n0.849329 0.367089 0.003564 As\n0.650671 0.867089 0.996436 As\n0.150671 0.132911 0.503564 As\n0.842964 0.326126 0.339860 H\n0.342964 0.673874 0.160140 H\n0.157036 0.173874 0.839860 H\n0.657036 0.826126 0.660140 H\n0.157036 0.673874 0.660140 H\n0.657036 0.326126 0.839860 H\n0.842964 0.826126 0.160140 H\n0.342964 0.173874 0.339860 H\n0.952454 0.274988 0.416552 H\n0.452454 0.725012 0.083448 H\n0.047546 0.225012 0.916552 H\n0.547546 0.774988 0.583448 H\n0.047546 0.725012 0.583448 H\n0.547546 0.274988 0.916552 H\n0.952454 0.774988 0.083448 H\n0.452454 0.225012 0.416552 H\n0.870462 0.105344 0.131453 H\n0.370462 0.894656 0.368547 H\n0.129538 0.394656 0.631453 H\n0.629538 0.605344 0.868547 H\n0.129538 0.894656 0.868547 H\n0.629538 0.105344 0.631453 H\n0.870462 0.605344 0.368547 H\n0.370462 0.394656 0.131453 H\n0.961171 0.994750 0.142614 H\n0.461171 0.005250 0.357386 H\n0.038829 0.505250 0.642614 H\n0.538829 0.494750 0.857386 H\n0.038829 0.005250 0.857386 H\n0.538829 0.994750 0.642614 H\n0.961171 0.494750 0.357386 H\n0.461171 0.505250 0.142614 H\n0.186626 0.506021 0.212379 H\n0.686626 0.493979 0.287621 H\n0.813374 0.993979 0.712379 H\n0.313374 0.006021 0.787621 H\n0.813374 0.493979 0.787621 H\n0.313374 0.506021 0.712379 H\n0.186626 0.006021 0.287621 H\n0.686626 0.993979 0.212379 H\n0.236489 0.443086 0.328294 H\n0.736489 0.556914 0.171706 H\n0.763511 0.056914 0.828294 H\n0.263511 0.943086 0.671706 H\n0.763511 0.556914 0.671706 H\n0.263511 0.443086 0.828294 H\n0.236489 0.943086 0.171706 H\n0.736489 0.056914 0.328294 H\n0.606247 0.573239 0.518244 H\n0.106247 0.426761 0.981756 H\n0.393753 0.926761 0.018244 H\n0.893753 0.073239 0.481756 H\n0.393753 0.426761 0.481756 H\n0.893753 0.573239 0.018244 H\n0.606247 0.073239 0.981756 H\n0.106247 0.926761 0.518244 H\n0.934865 0.321921 0.343836 O\n0.434865 0.678079 0.156164 O\n0.065135 0.178079 0.843836 O\n0.565135 0.821921 0.656164 O\n0.065135 0.678079 0.656164 O\n0.565135 0.321921 0.843836 O\n0.934865 0.821921 0.156164 O\n0.434865 0.178079 0.343836 O\n0.957330 0.083477 0.141339 O\n0.457330 0.916523 0.358661 O\n0.042670 0.416523 0.641339 O\n0.542670 0.583477 0.858661 O\n0.042670 0.916523 0.858661 O\n0.542670 0.083477 0.641339 O\n0.957330 0.583477 0.358661 O\n0.457330 0.416523 0.141339 O\n0.188624 0.428078 0.255596 O\n0.688624 0.571922 0.244404 O\n0.811376 0.071922 0.755596 O\n0.311376 0.928078 0.744404 O\n0.811376 0.571922 0.744404 O\n0.311376 0.428078 0.755596 O\n0.188624 0.928078 0.244404 O\n0.688624 0.071922 0.255596 O\n0.677796 0.519152 0.543966 O\n0.177796 0.480848 0.956034 O\n0.322204 0.980848 0.043966 O\n0.822204 0.019152 0.456034 O\n0.322204 0.480848 0.456034 O\n0.822204 0.519152 0.043966 O\n0.677796 0.019152 0.956034 O\n0.177796 0.980848 0.543966 O\n0.741202 0.283197 0.590518 O\n0.241202 0.716803 0.909482 O\n0.258798 0.216803 0.090518 O\n0.758798 0.783197 0.409482 O\n0.258798 0.716803 0.409482 O\n0.758798 0.283197 0.090518 O\n0.741202 0.783197 0.909482 O\n0.241202 0.216803 0.590518 O\n0.683626 0.354721 0.356023 O\n0.183626 0.645279 0.143977 O\n0.316374 0.145279 0.856023 O\n0.816374 0.854721 0.643977 O\n0.316374 0.645279 0.643977 O\n0.816374 0.354721 0.856023 O\n0.683626 0.854721 0.143977 O\n0.183626 0.145279 0.356023 O\n0.496585 0.336719 0.526276 O\n0.996585 0.663281 0.973724 O\n0.503415 0.163281 0.026276 O\n0.003415 0.836719 0.473724 O\n0.503415 0.663281 0.473724 O\n0.003415 0.336719 0.026276 O\n0.496585 0.836719 0.973724 O\n0.996585 0.163281 0.526276 O\n",
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"formula_full": "Ca8 As8 H56 O56",
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{
"id": "mp-1096648",
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"structure_string": "La1 Hg2 Pb1\n1.0\n-6.086811 6.302004 8.944352\n6.086811 -6.302004 8.944352\n6.086811 6.302004 -8.944352\nLa Hg Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.258627 0.258627 Hg\n0.000000 0.741373 0.741373 Hg\n0.000000 0.500000 0.500000 Pb\n",
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{
"id": "mp-1197963",
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"structure_string": "K6 Sm2 Ga6 B24 S24 I2\n1.0\n6.499631 -11.257691 0.000000\n6.499631 11.257691 0.000000\n0.000000 0.000000 9.378097\nK Sm Ga B S I\n6 2 6 24 24 2\ndirect\n0.000000 0.784338 0.000000 K\n0.215662 0.215662 0.000000 K\n0.784338 0.000000 0.000000 K\n0.000000 0.215662 0.500000 K\n0.784338 0.784338 0.500000 K\n0.215662 0.000000 0.500000 K\n0.333333 0.666667 0.250000 Sm\n0.666667 0.333333 0.750000 Sm\n0.000000 0.461046 0.000000 Ga\n0.538954 0.538954 0.000000 Ga\n0.461046 0.000000 0.000000 Ga\n0.000000 0.538954 0.500000 Ga\n0.461046 0.461046 0.500000 Ga\n0.538954 0.000000 0.500000 Ga\n0.204492 0.536394 0.784178 B\n0.463606 0.668098 0.784178 B\n0.331902 0.795508 0.784178 B\n0.536394 0.204492 0.215822 B\n0.668098 0.463606 0.215822 B\n0.795508 0.331902 0.215822 B\n0.795508 0.463606 0.284178 B\n0.536394 0.331902 0.284178 B\n0.668098 0.204492 0.284178 B\n0.463606 0.795508 0.715822 B\n0.331902 0.536394 0.715822 B\n0.204492 0.668098 0.715822 B\n0.252852 0.663906 0.893170 B\n0.336094 0.588946 0.893170 B\n0.411054 0.747148 0.893170 B\n0.663906 0.252852 0.106830 B\n0.588946 0.336094 0.106830 B\n0.747148 0.411054 0.106830 B\n0.747148 0.336094 0.393170 B\n0.663906 0.411054 0.393170 B\n0.588946 0.252852 0.393170 B\n0.336094 0.747148 0.606830 B\n0.411054 0.663906 0.606830 B\n0.252852 0.588946 0.606830 B\n0.066493 0.394283 0.820022 S\n0.605717 0.672210 0.820022 S\n0.327790 0.933507 0.820022 S\n0.394283 0.066493 0.179978 S\n0.672210 0.605717 0.179978 S\n0.933507 0.327790 0.179978 S\n0.933507 0.605717 0.320022 S\n0.394283 0.327790 0.320022 S\n0.672210 0.066493 0.320022 S\n0.605717 0.933507 0.679978 S\n0.327790 0.394283 0.679978 S\n0.066493 0.672210 0.679978 S\n0.160219 0.652839 0.052409 S\n0.347161 0.507380 0.052409 S\n0.492620 0.839781 0.052409 S\n0.652839 0.160219 0.947591 S\n0.507380 0.347161 0.947591 S\n0.839781 0.492620 0.947591 S\n0.839781 0.347161 0.552409 S\n0.652839 0.492620 0.552409 S\n0.507380 0.160219 0.552409 S\n0.347161 0.839781 0.447591 S\n0.492620 0.652839 0.447591 S\n0.160219 0.507380 0.447591 S\n0.000000 0.000000 0.750000 I\n0.000000 0.000000 0.250000 I\n",
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},
{
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},
{
"id": "mp-1205248",
"created_at": "2022-09-04T14:48:19.897369Z",
"structure_string": "K12 H12 Pt4 S8 Br8 O28\n1.0\n7.139833 0.000000 0.000000\n0.000000 8.866062 0.000000\n0.000000 3.672194 21.683405\nK H Pt S Br O\n12 12 4 8 8 28\ndirect\n0.594534 0.645359 0.238467 K\n0.094534 0.354641 0.261533 K\n0.405466 0.354641 0.761533 K\n0.905466 0.645359 0.738467 K\n0.631390 0.728787 0.010059 K\n0.131390 0.271213 0.489941 K\n0.368610 0.271213 0.989941 K\n0.868610 0.728787 0.510059 K\n0.103490 0.886167 0.129958 K\n0.603490 0.113833 0.370042 K\n0.896510 0.113833 0.870042 K\n0.396510 0.886167 0.629958 K\n0.533564 0.965238 0.781302 H\n0.033564 0.034762 0.718698 H\n0.466436 0.034762 0.218698 H\n0.966436 0.965238 0.281302 H\n0.249803 0.556804 0.064314 H\n0.749803 0.443196 0.435686 H\n0.750197 0.443196 0.935686 H\n0.250197 0.556804 0.564314 H\n0.393415 0.465100 0.109707 H\n0.893415 0.534900 0.390293 H\n0.606585 0.534900 0.890293 H\n0.106585 0.465100 0.609707 H\n0.273246 0.782667 0.872268 Pt\n0.773246 0.217333 0.627732 Pt\n0.726754 0.217333 0.127732 Pt\n0.226754 0.782667 0.372268 Pt\n0.426701 0.725339 0.788994 S\n0.926701 0.274661 0.711006 S\n0.573299 0.274661 0.211006 S\n0.073299 0.725339 0.288994 S\n0.416920 0.011439 0.875380 S\n0.916920 0.988561 0.624620 S\n0.583080 0.988561 0.124620 S\n0.083080 0.011439 0.375380 S\n0.113426 0.524662 0.878626 Br\n0.613426 0.475338 0.621374 Br\n0.886574 0.475338 0.121374 Br\n0.386574 0.524662 0.378626 Br\n0.099748 0.818445 0.968506 Br\n0.599748 0.181555 0.531494 Br\n0.900252 0.181555 0.031494 Br\n0.400252 0.818445 0.468506 Br\n0.281442 0.135802 0.880790 O\n0.781442 0.864198 0.619210 O\n0.718558 0.864198 0.119210 O\n0.218558 0.135802 0.380790 O\n0.529837 0.868110 0.752384 O\n0.029837 0.131890 0.747616 O\n0.470163 0.131890 0.247616 O\n0.970163 0.868110 0.252384 O\n0.303710 0.671461 0.742817 O\n0.803710 0.328539 0.757183 O\n0.696290 0.328539 0.257183 O\n0.196290 0.671461 0.242817 O\n0.575009 0.609549 0.809763 O\n0.075009 0.390451 0.690237 O\n0.424991 0.390451 0.190237 O\n0.924991 0.609549 0.309763 O\n0.528095 0.065741 0.814949 O\n0.028095 0.934259 0.685051 O\n0.471905 0.934259 0.185051 O\n0.971905 0.065741 0.314949 O\n0.556085 0.994146 0.926135 O\n0.056085 0.005854 0.573865 O\n0.443915 0.005854 0.073865 O\n0.943915 0.994146 0.426135 O\n0.376637 0.515914 0.066291 O\n0.876637 0.484086 0.433709 O\n0.623363 0.484086 0.933709 O\n0.123363 0.515914 0.566291 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"K",
"H",
"Pt",
"S",
"Br",
"O"
],
"chemical_system": "Br-H-K-O-Pt-S",
"density": 3.151869436400998,
"density_atomic": 0.05245491614300176,
"volume": 1372.6072843909376,
"volume_molar": 11.480603159449412,
"formula_full": "K12 H12 Pt4 S8 Br8 O28",
"formula_reduced": "K3H3PtS2Br2O7",
"formula_anonymous": "AB2C2D3E3F7",
"energy": -379.97688022,
"energy_per_atom": -5.2774566697222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.74088022,
"band_gap": 2.8523,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0095581,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.532000Z",
"spacegroup": 14
},
{
"id": "mp-736665",
"created_at": "2022-09-04T14:45:42.079686Z",
"structure_string": "Hg8 H8 C8 N4 Cl20\n1.0\n7.432868 0.000000 0.000000\n0.000000 10.865500 0.000000\n0.000000 7.162894 16.996012\nHg H C N Cl\n8 8 8 4 20\ndirect\n0.864601 0.675104 0.902531 Hg\n0.635399 0.675104 0.402531 Hg\n0.135399 0.324896 0.097469 Hg\n0.364601 0.324896 0.597469 Hg\n0.626140 0.502056 0.155981 Hg\n0.873860 0.502056 0.655981 Hg\n0.373860 0.497944 0.844019 Hg\n0.126140 0.497944 0.344019 Hg\n0.823982 0.019313 0.838670 H\n0.676018 0.019313 0.338670 H\n0.176018 0.980687 0.161330 H\n0.323982 0.980687 0.661330 H\n0.628067 0.203112 0.798331 H\n0.871933 0.203112 0.298331 H\n0.371933 0.796888 0.201669 H\n0.128067 0.796888 0.701669 H\n0.528545 0.012178 0.882154 C\n0.971455 0.012178 0.382154 C\n0.471455 0.987822 0.117846 C\n0.028545 0.987822 0.617846 C\n0.715463 0.278016 0.429048 C\n0.784537 0.278016 0.929048 C\n0.284537 0.721984 0.570952 C\n0.215463 0.721984 0.070952 C\n0.607491 0.104196 0.836691 N\n0.892509 0.104196 0.336691 N\n0.392509 0.895804 0.163309 N\n0.107491 0.895804 0.663309 N\n0.563381 0.401700 0.736079 Cl\n0.936619 0.401700 0.236079 Cl\n0.436619 0.598300 0.263921 Cl\n0.063381 0.598300 0.763921 Cl\n0.517351 0.964680 0.340138 Cl\n0.982649 0.964680 0.840138 Cl\n0.482649 0.035320 0.659862 Cl\n0.017351 0.035320 0.159862 Cl\n0.789279 0.364544 0.981356 Cl\n0.710721 0.364544 0.481356 Cl\n0.210721 0.635456 0.018644 Cl\n0.289279 0.635456 0.518644 Cl\n0.718091 0.714726 0.062761 Cl\n0.781909 0.714726 0.562761 Cl\n0.281909 0.285274 0.937239 Cl\n0.218091 0.285274 0.437239 Cl\n0.973463 0.708543 0.308847 Cl\n0.526537 0.708543 0.808847 Cl\n0.026537 0.291457 0.691153 Cl\n0.473463 0.291457 0.191153 Cl\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Hg-N",
"density": 2.9928702501897746,
"density_atomic": 0.03496939123336575,
"volume": 1372.6289851509111,
"volume_molar": 17.221176999655704,
"formula_full": "Hg8 H8 C8 N4 Cl20",
"formula_reduced": "Hg2H2C2NCl5",
"formula_anonymous": "AB2C2D2E5",
"energy": -173.71176559999998,
"energy_per_atom": -3.618995116666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.9877656,
"band_gap": 0.5335000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.233000Z",
"spacegroup": 14
}
]
}