HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12191",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12189",
"results": [
{
"id": "mp-709549",
"created_at": "2022-09-04T14:45:10.511507Z",
"structure_string": "Sb2 Te12 H24 C8 N2 O12 F60\n1.0\n5.302598 8.949543 0.000000\n-5.302598 8.949543 0.000000\n0.000000 7.204070 18.988794\nSb Te H C N O F\n2 12 24 8 2 12 60\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.865065 0.223414 0.603255 Te\n0.776586 0.134935 0.896745 Te\n0.134935 0.776586 0.396745 Te\n0.223414 0.865065 0.103255 Te\n0.875133 0.682485 0.650222 Te\n0.317515 0.124867 0.849778 Te\n0.124867 0.317515 0.349778 Te\n0.682485 0.875133 0.150222 Te\n0.352441 0.255927 0.560934 Te\n0.744073 0.647559 0.939066 Te\n0.647559 0.744073 0.439066 Te\n0.255927 0.352441 0.060934 Te\n0.899833 0.213580 0.175023 H\n0.786420 0.100167 0.324977 H\n0.100167 0.786420 0.824977 H\n0.213580 0.899833 0.675023 H\n0.845426 0.399307 0.186161 H\n0.600693 0.154574 0.313839 H\n0.154574 0.600693 0.813839 H\n0.399307 0.845426 0.686161 H\n0.925626 0.241761 0.252194 H\n0.758239 0.074374 0.247806 H\n0.074374 0.758239 0.747806 H\n0.241761 0.925626 0.752194 H\n0.525804 0.405940 0.329559 H\n0.594060 0.474196 0.170441 H\n0.474196 0.594060 0.670441 H\n0.405940 0.525804 0.829559 H\n0.710906 0.352155 0.341083 H\n0.647845 0.289094 0.158917 H\n0.289094 0.647845 0.658917 H\n0.352155 0.710906 0.841083 H\n0.629971 0.509753 0.275420 H\n0.490247 0.370029 0.224580 H\n0.370029 0.490247 0.724580 H\n0.509753 0.629971 0.775420 H\n0.854099 0.287631 0.213039 C\n0.712369 0.145901 0.286961 C\n0.145901 0.712369 0.786961 C\n0.287631 0.854099 0.713039 C\n0.637231 0.398687 0.302976 C\n0.601313 0.362769 0.197024 C\n0.362769 0.601313 0.697024 C\n0.398687 0.637231 0.802976 C\n0.701148 0.298852 0.250000 N\n0.298852 0.701148 0.750000 N\n0.997068 0.301074 0.538870 O\n0.698926 0.002932 0.961130 O\n0.002932 0.698926 0.461130 O\n0.301074 0.997068 0.038870 O\n0.926021 0.538108 0.598270 O\n0.461892 0.073979 0.901730 O\n0.073979 0.461892 0.401730 O\n0.538108 0.926021 0.098270 O\n0.210415 0.416799 0.510724 O\n0.583201 0.789585 0.989276 O\n0.789585 0.583201 0.489276 O\n0.416799 0.210415 0.010724 O\n0.773084 0.246457 0.531615 F\n0.753543 0.226916 0.968385 F\n0.226916 0.753543 0.468385 F\n0.246457 0.773084 0.031615 F\n0.710027 0.405841 0.625376 F\n0.594159 0.289973 0.874624 F\n0.289973 0.594159 0.374624 F\n0.405841 0.710027 0.125376 F\n0.943306 0.200533 0.680280 F\n0.799467 0.056694 0.819720 F\n0.056694 0.799467 0.319720 F\n0.200533 0.943306 0.180280 F\n0.012631 0.033780 0.587040 F\n0.966220 0.987369 0.912960 F\n0.987369 0.966220 0.412960 F\n0.033780 0.012631 0.087040 F\n0.748832 0.127384 0.665183 F\n0.872616 0.251168 0.834817 F\n0.251168 0.872616 0.334817 F\n0.127384 0.748832 0.165183 F\n0.797286 0.848264 0.580331 F\n0.151736 0.202714 0.919669 F\n0.202714 0.151736 0.419669 F\n0.848264 0.797286 0.080331 F\n0.061836 0.690144 0.619531 F\n0.309856 0.938164 0.880469 F\n0.938164 0.309856 0.380469 F\n0.690144 0.061836 0.119531 F\n0.945710 0.526676 0.725104 F\n0.473324 0.054290 0.774896 F\n0.054290 0.473324 0.274896 F\n0.526676 0.945710 0.225104 F\n0.682606 0.687274 0.684963 F\n0.312726 0.317394 0.815037 F\n0.317394 0.312726 0.315037 F\n0.687274 0.682606 0.184963 F\n0.823196 0.814064 0.709487 F\n0.185936 0.176804 0.790513 F\n0.176804 0.185936 0.290513 F\n0.814064 0.823196 0.209487 F\n0.498313 0.269640 0.480999 F\n0.730360 0.501687 0.019001 F\n0.501687 0.730360 0.519001 F\n0.269640 0.498313 0.980999 F\n0.214602 0.231160 0.642945 F\n0.768840 0.785398 0.857055 F\n0.785398 0.768840 0.357055 F\n0.231160 0.214602 0.142945 F\n0.370627 0.392962 0.596035 F\n0.607038 0.629373 0.903965 F\n0.629373 0.607038 0.403965 F\n0.392962 0.370627 0.096035 F\n0.340675 0.108842 0.530889 F\n0.891158 0.659325 0.969111 F\n0.659325 0.891158 0.469111 F\n0.108842 0.340675 0.030889 F\n0.504518 0.102961 0.607897 F\n0.897039 0.495482 0.892103 F\n0.495482 0.897039 0.392103 F\n0.102961 0.504518 0.107897 F\n",
"nsites": 120,
"nelements": 7,
"elements": [
"Sb",
"Te",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Sb-Te",
"density": 2.9989600507232623,
"density_atomic": 0.06658314496021242,
"volume": 1802.2579148477812,
"volume_molar": 9.044542374197862,
"formula_full": "Sb2 Te12 H24 C8 N2 O12 F60",
"formula_reduced": "SbTe6H12C4N(OF5)6",
"formula_anonymous": "ABC4D6E6F12G30",
"energy": -595.42555356,
"energy_per_atom": -4.961879613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.73955356,
"band_gap": 2.4787,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3542438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.169000Z",
"spacegroup": 15
},
{
"id": "mp-1195904",
"created_at": "2022-09-04T14:44:55.551989Z",
"structure_string": "Al2 Zn2 B10 H42 C12 N10 O20\n1.0\n3.840842 8.430611 0.000000\n-3.840842 8.430611 0.000000\n0.000000 6.310486 13.752245\nAl Zn B H C N O\n2 2 10 42 12 10 20\ndirect\n0.584728 0.619711 0.038337 Al\n0.619711 0.584728 0.538337 Al\n0.851373 0.938674 0.726127 Zn\n0.938674 0.851373 0.226127 Zn\n0.448957 0.525518 0.927935 B\n0.525518 0.448957 0.427935 B\n0.492022 0.507685 0.761689 B\n0.507685 0.492022 0.261689 B\n0.313689 0.386085 0.900095 B\n0.386085 0.313689 0.400095 B\n0.030219 0.369563 0.974109 B\n0.369563 0.030219 0.474109 B\n0.365030 0.063549 0.975335 B\n0.063549 0.365030 0.475335 B\n0.019097 0.915889 0.933905 H\n0.915889 0.019097 0.433905 H\n0.803435 0.139066 0.893455 H\n0.139066 0.803435 0.393455 H\n0.083139 0.122716 0.785472 H\n0.122716 0.083139 0.285472 H\n0.198815 0.887041 0.767850 H\n0.887041 0.198815 0.267850 H\n0.402006 0.081755 0.772474 H\n0.081755 0.402006 0.272474 H\n0.373184 0.160758 0.648403 H\n0.160758 0.373184 0.148403 H\n0.690242 0.857865 0.606968 H\n0.857865 0.690242 0.106968 H\n0.541183 0.800052 0.700529 H\n0.800052 0.541183 0.200529 H\n0.905180 0.497911 0.686349 H\n0.497911 0.905180 0.186349 H\n0.027331 0.470126 0.766038 H\n0.470126 0.027331 0.266038 H\n0.202478 0.484554 0.594686 H\n0.484554 0.202478 0.094686 H\n0.987883 0.705961 0.557871 H\n0.705961 0.987883 0.057871 H\n0.728511 0.946623 0.906802 H\n0.946623 0.728511 0.406802 H\n0.958141 0.743310 0.892361 H\n0.743310 0.958141 0.392361 H\n0.050060 0.098872 0.631966 H\n0.098872 0.050060 0.131966 H\n0.843779 0.250497 0.696502 H\n0.250497 0.843779 0.196502 H\n0.510676 0.266202 0.710559 H\n0.266202 0.510676 0.210559 H\n0.610435 0.204578 0.602700 H\n0.204578 0.610435 0.102700 H\n0.151243 0.797037 0.579841 H\n0.797037 0.151243 0.079841 H\n0.209219 0.641639 0.682710 H\n0.641639 0.209219 0.182710 H\n0.711311 0.711266 0.813768 H\n0.711266 0.711311 0.313768 H\n0.933263 0.995681 0.875871 C\n0.995681 0.933263 0.375871 C\n0.056265 0.027058 0.779951 C\n0.027058 0.056265 0.279951 C\n0.479608 0.073819 0.696682 C\n0.073819 0.479608 0.196682 C\n0.617597 0.863408 0.683578 C\n0.863408 0.617597 0.183578 C\n0.943735 0.569326 0.707133 C\n0.569326 0.943735 0.207133 C\n0.065877 0.618237 0.618982 C\n0.618237 0.065877 0.118982 C\n0.867965 0.892440 0.868330 N\n0.892440 0.867965 0.368330 N\n0.958697 0.105727 0.698488 N\n0.105727 0.958697 0.198488 N\n0.590297 0.150279 0.675710 N\n0.150279 0.590297 0.175710 N\n0.101419 0.733468 0.641806 N\n0.733468 0.101419 0.141806 N\n0.767406 0.747293 0.743868 N\n0.747293 0.767406 0.243868 N\n0.476729 0.573364 0.990727 O\n0.573364 0.476729 0.490727 O\n0.533721 0.542321 0.828232 O\n0.542321 0.533721 0.328232 O\n0.569597 0.531843 0.666238 O\n0.531843 0.569597 0.166238 O\n0.335453 0.462754 0.959784 O\n0.462754 0.335453 0.459784 O\n0.376362 0.445756 0.794127 O\n0.445756 0.376362 0.294127 O\n0.105982 0.470221 0.917751 O\n0.470221 0.105982 0.417751 O\n0.436048 0.170149 0.924956 O\n0.170149 0.436048 0.424956 O\n0.837102 0.458032 0.003143 O\n0.458032 0.837102 0.503143 O\n0.160317 0.164190 0.001928 O\n0.164190 0.160317 0.501928 O\n0.487934 0.867088 0.999939 O\n0.867088 0.487934 0.499939 O\n",
"nsites": 98,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7515165392921934,
"density_atomic": 0.11003655530666784,
"volume": 890.613121492922,
"volume_molar": 5.4728546738095485,
"formula_full": "Al2 Zn2 B10 H42 C12 N10 O20",
"formula_reduced": "AlZnB5H21C6(NO2)5",
"formula_anonymous": "ABC5D5E6F10G21",
"energy": -626.14312936,
"energy_per_atom": -6.389215605714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -608.79312936,
"band_gap": 4.6496,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.727000Z",
"spacegroup": 9
},
{
"id": "mp-728749",
"created_at": "2022-09-04T14:44:21.134493Z",
"structure_string": "V8 P4 H40 C8 N8 O32 F4\n1.0\n8.409974 0.000000 0.000000\n0.000000 9.286775 0.000000\n0.000000 0.000000 12.612998\nV P H C N O F\n8 4 40 8 8 32 4\ndirect\n0.254836 0.567053 0.105544 V\n0.245164 0.432947 0.605544 V\n0.754836 0.932947 0.894456 V\n0.745164 0.067053 0.394456 V\n0.522796 0.293160 0.003828 V\n0.977204 0.706840 0.503828 V\n0.022796 0.206840 0.996172 V\n0.477204 0.793160 0.496172 V\n0.258584 0.567296 0.364463 P\n0.241416 0.432704 0.864463 P\n0.758584 0.932704 0.635537 P\n0.741416 0.067296 0.135537 P\n0.388133 0.166412 0.677896 H\n0.111867 0.833588 0.177896 H\n0.888133 0.333588 0.322104 H\n0.611867 0.666412 0.822104 H\n0.456829 0.994547 0.693082 H\n0.043171 0.005453 0.193082 H\n0.956829 0.505453 0.306918 H\n0.543171 0.494547 0.806918 H\n0.430664 0.101510 0.798606 H\n0.069336 0.898490 0.298606 H\n0.930664 0.398490 0.201394 H\n0.569336 0.601510 0.701394 H\n0.226495 0.739115 0.912719 H\n0.273505 0.260885 0.412719 H\n0.726495 0.760885 0.087281 H\n0.773505 0.239115 0.587281 H\n0.194488 0.917900 0.935006 H\n0.305512 0.082100 0.435006 H\n0.694488 0.582100 0.064994 H\n0.805512 0.417900 0.564994 H\n0.377018 0.855542 0.899040 H\n0.122982 0.144458 0.399040 H\n0.877018 0.644458 0.100960 H\n0.622982 0.355542 0.600960 H\n0.292098 0.792167 0.727431 H\n0.207902 0.207833 0.227431 H\n0.792098 0.707833 0.272569 H\n0.707902 0.292167 0.772569 H\n0.091181 0.818165 0.762440 H\n0.408819 0.181835 0.262440 H\n0.591181 0.681835 0.237560 H\n0.908819 0.318165 0.737560 H\n0.149084 0.087456 0.788099 H\n0.350916 0.912544 0.288099 H\n0.649084 0.412544 0.211901 H\n0.850916 0.587456 0.711901 H\n0.161192 0.020449 0.657150 H\n0.338808 0.979551 0.157150 H\n0.661192 0.479551 0.342850 H\n0.838808 0.520449 0.842850 H\n0.211408 0.860520 0.773517 C\n0.288592 0.139480 0.273517 C\n0.711408 0.639480 0.226483 C\n0.788592 0.360520 0.726483 C\n0.216171 0.015395 0.735648 C\n0.283829 0.984605 0.235648 C\n0.716171 0.484605 0.264352 C\n0.783829 0.515395 0.764352 C\n0.382569 0.072316 0.725751 N\n0.117431 0.927684 0.225751 N\n0.882569 0.427684 0.274249 N\n0.617431 0.572316 0.774249 N\n0.254011 0.843676 0.887941 N\n0.245989 0.156324 0.387941 N\n0.754011 0.656324 0.112059 N\n0.745989 0.343676 0.612059 N\n0.232782 0.555989 0.946648 O\n0.267218 0.444011 0.446648 O\n0.732782 0.944011 0.053352 O\n0.767218 0.055989 0.553352 O\n0.100242 0.327029 0.880327 O\n0.399758 0.672971 0.380327 O\n0.600242 0.172971 0.119673 O\n0.899758 0.827029 0.619673 O\n0.232142 0.502426 0.753687 O\n0.267858 0.497574 0.253687 O\n0.732142 0.997574 0.246313 O\n0.767858 0.002426 0.746313 O\n0.403089 0.350862 0.872118 O\n0.096911 0.649138 0.372118 O\n0.903089 0.149138 0.127882 O\n0.596911 0.850862 0.627882 O\n0.912922 0.167653 0.378456 O\n0.587078 0.832347 0.878456 O\n0.412922 0.332347 0.621544 O\n0.087078 0.667653 0.121544 O\n0.603434 0.186625 0.393679 O\n0.896566 0.813375 0.893679 O\n0.103434 0.313375 0.606321 O\n0.396566 0.686625 0.106321 O\n0.883134 0.121371 0.921499 O\n0.616866 0.878629 0.421499 O\n0.383134 0.378629 0.078501 O\n0.116866 0.621371 0.578501 O\n0.173906 0.096271 0.010459 O\n0.326094 0.903729 0.510459 O\n0.673906 0.403729 0.989541 O\n0.826094 0.596271 0.489541 O\n0.548838 0.123433 0.917225 F\n0.951162 0.876567 0.417225 F\n0.048838 0.376567 0.082775 F\n0.451162 0.623433 0.582775 F\n",
"nsites": 104,
"nelements": 7,
"elements": [
"V",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-P-V",
"density": 2.3057503935357175,
"density_atomic": 0.10557362544956952,
"volume": 985.0945210712574,
"volume_molar": 5.7042094882652865,
"formula_full": "V8 P4 H40 C8 N8 O32 F4",
"formula_reduced": "V2PH10C2N2O8F",
"formula_anonymous": "ABC2D2E2F8G10",
"energy": -679.6173537300001,
"energy_per_atom": -6.5347822474038475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -639.29735373,
"band_gap": 2.7561,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.373000Z",
"spacegroup": 19
},
{
"id": "mp-1200735",
"created_at": "2022-09-04T14:44:21.909577Z",
"structure_string": "K4 Hg2 H8 Pt2 C12 N12 O4\n1.0\n7.793591 0.000000 0.000000\n0.000000 9.717259 0.000000\n0.000000 4.285419 10.701110\nK Hg H Pt C N O\n4 2 8 2 12 12 4\ndirect\n0.787572 0.443730 0.642004 K\n0.287572 0.556270 0.857996 K\n0.212428 0.556270 0.357996 K\n0.712428 0.443730 0.142004 K\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.384175 0.303110 0.633838 H\n0.884175 0.696890 0.866162 H\n0.615825 0.696890 0.366162 H\n0.115825 0.303110 0.133838 H\n0.396129 0.469189 0.619749 H\n0.896129 0.530811 0.880251 H\n0.603871 0.530811 0.380251 H\n0.103871 0.469189 0.119749 H\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.019714 0.215208 0.895455 C\n0.519714 0.784792 0.604545 C\n0.980286 0.784792 0.104545 C\n0.480286 0.215208 0.395455 C\n0.038450 0.935072 0.856655 C\n0.538450 0.064928 0.643345 C\n0.961550 0.064928 0.143345 C\n0.461550 0.935072 0.356655 C\n0.530149 0.215876 0.976382 C\n0.030149 0.784124 0.523618 C\n0.469851 0.784124 0.023618 C\n0.969851 0.215876 0.476382 C\n0.026065 0.344313 0.841648 N\n0.526065 0.655687 0.658352 N\n0.973935 0.655687 0.158352 N\n0.473935 0.344313 0.341648 N\n0.057734 0.886034 0.778371 N\n0.557734 0.113966 0.721629 N\n0.942266 0.113966 0.221629 N\n0.442266 0.886034 0.278371 N\n0.548720 0.340758 0.960461 N\n0.048720 0.659242 0.539539 N\n0.451280 0.659242 0.039539 N\n0.951280 0.340758 0.460461 N\n0.334802 0.401321 0.589716 O\n0.834802 0.598679 0.910284 O\n0.665198 0.598679 0.410284 O\n0.165198 0.401321 0.089716 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
"K",
"Hg",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-Hg-K-N-O-Pt",
"density": 2.7292714391704997,
"density_atomic": 0.054292827414454986,
"volume": 810.420125371577,
"volume_molar": 11.091963794828372,
"formula_full": "K4 Hg2 H8 Pt2 C12 N12 O4",
"formula_reduced": "K2HgH4PtC6(N3O)2",
"formula_anonymous": "ABC2D2E4F6G6",
"energy": -291.4072424,
"energy_per_atom": -6.622891872727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.3272424,
"band_gap": 3.1651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.961000Z",
"spacegroup": 14
},
{
"id": "mp-698312",
"created_at": "2022-09-04T14:44:22.100729Z",
"structure_string": "K4 H4 Pt1 C6 S2 N2 O12\n1.0\n6.723595 0.000000 0.000000\n-2.289208 6.778276 0.000000\n-0.034858 -2.289326 10.984819\nK H Pt C S N O\n4 4 1 6 2 2 12\ndirect\n0.593695 0.755907 0.449142 K\n0.406305 0.244093 0.550858 K\n0.549918 0.097654 0.192345 K\n0.450082 0.902346 0.807655 K\n0.854021 0.456503 0.401073 H\n0.145979 0.543497 0.598927 H\n0.847121 0.282590 0.465937 H\n0.152879 0.717410 0.534063 H\n0.000000 0.000000 0.000000 Pt\n0.198389 0.355680 0.227798 C\n0.801611 0.644320 0.772202 C\n0.988338 0.866944 0.232641 C\n0.011662 0.133056 0.767359 C\n0.109263 0.834593 0.343632 C\n0.890737 0.165407 0.656368 C\n0.056593 0.328693 0.100017 S\n0.943407 0.671307 0.899983 S\n0.302414 0.379396 0.317890 N\n0.697586 0.620604 0.682110 N\n0.112501 0.924169 0.147436 O\n0.887499 0.075831 0.852564 O\n0.798628 0.845852 0.233771 O\n0.201372 0.154148 0.766229 O\n0.306917 0.908171 0.354428 O\n0.693083 0.091829 0.645572 O\n0.993402 0.742792 0.417785 O\n0.006598 0.257208 0.582215 O\n0.763309 0.321272 0.407617 O\n0.236691 0.678728 0.592383 O\n0.532725 0.269332 0.983730 O\n0.467275 0.730668 0.016270 O\n",
"nsites": 31,
"nelements": 7,
"elements": [
"K",
"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-Pt-S",
"density": 2.3606851900108206,
"density_atomic": 0.06192243049682063,
"volume": 500.6263441418321,
"volume_molar": 9.725297782536499,
"formula_full": "K4 H4 Pt1 C6 S2 N2 O12",
"formula_reduced": "K4H4PtC6S2(NO6)2",
"formula_anonymous": "AB2C2D4E4F6G12",
"energy": -197.85617485,
"energy_per_atom": -6.382457253225806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.88417485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.541000Z",
"spacegroup": 2
},
{
"id": "mp-733747",
"created_at": "2022-09-04T14:44:10.596588Z",
"structure_string": "Cd2 Re4 H32 C8 S8 N16 O16\n1.0\n13.790182 0.000000 0.000000\n0.000000 7.074354 0.000000\n0.000000 3.371554 11.176972\nCd Re H C S N O\n2 4 32 8 8 16 16\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.477688 0.419495 0.188503 Re\n0.977688 0.580505 0.311497 Re\n0.522312 0.580505 0.811497 Re\n0.022312 0.419495 0.688503 Re\n0.321006 0.240738 0.383159 H\n0.821006 0.759262 0.116841 H\n0.678994 0.759262 0.616841 H\n0.178994 0.240738 0.883159 H\n0.195159 0.251941 0.355305 H\n0.695159 0.748059 0.144695 H\n0.804841 0.748059 0.644695 H\n0.304841 0.251941 0.855305 H\n0.088676 0.091902 0.501370 H\n0.588676 0.908098 0.998630 H\n0.911324 0.908098 0.498630 H\n0.411324 0.091902 0.001370 H\n0.130375 0.953448 0.642456 H\n0.630375 0.046552 0.857544 H\n0.869625 0.046552 0.357544 H\n0.369625 0.953448 0.142456 H\n0.419557 0.489294 0.576234 H\n0.919557 0.510706 0.923766 H\n0.580443 0.510706 0.423766 H\n0.080443 0.489294 0.076234 H\n0.293960 0.455677 0.596494 H\n0.793960 0.544323 0.903506 H\n0.706040 0.544323 0.403506 H\n0.206040 0.455677 0.096494 H\n0.187425 0.639050 0.456924 H\n0.687425 0.360950 0.043076 H\n0.812575 0.360950 0.543076 H\n0.312575 0.639050 0.956924 H\n0.230993 0.814897 0.328119 H\n0.730993 0.185103 0.171881 H\n0.769007 0.185103 0.671881 H\n0.269007 0.814897 0.828119 H\n0.236683 0.084195 0.522610 C\n0.736683 0.915805 0.977390 C\n0.763317 0.915805 0.477390 C\n0.263317 0.084195 0.022610 C\n0.335399 0.668335 0.444792 C\n0.835399 0.331665 0.055208 C\n0.664601 0.331665 0.555208 C\n0.164601 0.668335 0.944792 C\n0.329650 0.997133 0.621932 S\n0.829650 0.002867 0.878068 S\n0.670350 0.002867 0.378068 S\n0.170350 0.997133 0.121932 S\n0.431568 0.791408 0.359808 S\n0.931568 0.208592 0.140192 S\n0.568432 0.208592 0.640192 S\n0.068432 0.791408 0.859808 S\n0.252195 0.199796 0.411136 N\n0.752195 0.800204 0.088864 N\n0.747805 0.800204 0.588864 N\n0.247805 0.199796 0.911136 N\n0.144980 0.038035 0.557581 N\n0.644980 0.961965 0.942419 N\n0.855020 0.961965 0.442419 N\n0.355020 0.038035 0.057581 N\n0.350822 0.527527 0.547008 N\n0.850822 0.472473 0.952992 N\n0.649178 0.472473 0.452992 N\n0.149178 0.527527 0.047008 N\n0.244516 0.709749 0.406880 N\n0.744516 0.290251 0.093120 N\n0.755484 0.290251 0.593120 N\n0.255484 0.709749 0.906880 N\n0.464314 0.303846 0.344020 O\n0.964314 0.696154 0.155980 O\n0.535686 0.696154 0.655980 O\n0.035686 0.303846 0.844020 O\n0.556073 0.622794 0.162418 O\n0.056073 0.377206 0.337582 O\n0.443927 0.377206 0.837582 O\n0.943927 0.622794 0.662418 O\n0.528052 0.251496 0.121434 O\n0.028052 0.748504 0.378566 O\n0.471948 0.748504 0.878566 O\n0.971948 0.251496 0.621434 O\n0.362280 0.489001 0.127577 O\n0.862280 0.510999 0.372423 O\n0.637720 0.510999 0.872423 O\n0.137720 0.489001 0.627577 O\n",
"nsites": 86,
"nelements": 7,
"elements": [
"Cd",
"Re",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 2.793902594712495,
"density_atomic": 0.0788710281514636,
"volume": 1090.38771289815,
"volume_molar": 7.635428244240846,
"formula_full": "Cd2 Re4 H32 C8 S8 N16 O16",
"formula_reduced": "CdRe2H16C4S4(NO)8",
"formula_anonymous": "AB2C4D4E8F8G16",
"energy": -551.2499727100001,
"energy_per_atom": -6.409883403604652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.45797271,
"band_gap": 2.0845,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.052000Z",
"spacegroup": 14
},
{
"id": "mp-1204443",
"created_at": "2022-09-04T14:44:00.852538Z",
"structure_string": "P4 H72 Pt4 C24 S12 Br4 F24\n1.0\n25.031113 0.000000 0.000000\n0.000000 8.721959 0.000000\n0.000000 2.224818 8.687962\nP H Pt C S Br F\n4 72 4 24 12 4 24\ndirect\n0.337055 0.993735 0.027913 P\n0.837055 0.506265 0.972087 P\n0.662945 0.006265 0.972087 P\n0.162945 0.493735 0.027913 P\n0.487087 0.044540 0.669745 H\n0.987087 0.455460 0.330255 H\n0.512913 0.955460 0.330255 H\n0.012913 0.544540 0.669745 H\n0.526307 0.062976 0.832114 H\n0.026307 0.437024 0.167886 H\n0.473693 0.937024 0.167886 H\n0.973693 0.562976 0.832114 H\n0.453906 0.060870 0.843796 H\n0.953906 0.439130 0.156204 H\n0.546094 0.939130 0.156204 H\n0.046094 0.560870 0.843796 H\n0.423555 0.784944 0.559925 H\n0.923555 0.715056 0.440075 H\n0.576445 0.215056 0.440075 H\n0.076445 0.284944 0.559925 H\n0.355027 0.755360 0.513805 H\n0.855027 0.744640 0.486195 H\n0.644973 0.244640 0.486195 H\n0.144973 0.255360 0.513805 H\n0.371087 0.821986 0.683746 H\n0.871087 0.678014 0.316254 H\n0.628913 0.178014 0.316254 H\n0.128913 0.321986 0.683746 H\n0.504552 0.490937 0.848316 H\n0.004552 0.009063 0.151684 H\n0.495448 0.509063 0.151684 H\n0.995448 0.990937 0.848316 H\n0.464574 0.324690 0.950256 H\n0.964574 0.175310 0.049744 H\n0.535426 0.675310 0.049744 H\n0.035426 0.824690 0.950256 H\n0.535492 0.302483 0.926771 H\n0.035492 0.197517 0.073229 H\n0.464508 0.697517 0.073229 H\n0.964508 0.802483 0.926771 H\n0.319883 0.398534 0.871905 H\n0.819883 0.101466 0.128095 H\n0.680117 0.601466 0.128095 H\n0.180117 0.898534 0.871905 H\n0.312933 0.608179 0.853545 H\n0.812933 0.891821 0.146455 H\n0.687067 0.391821 0.146455 H\n0.187067 0.108179 0.853545 H\n0.294416 0.525522 0.696548 H\n0.794416 0.974478 0.303452 H\n0.705584 0.474478 0.303452 H\n0.205584 0.025522 0.696548 H\n0.360289 0.605074 0.191548 H\n0.860289 0.894926 0.808452 H\n0.639711 0.394926 0.808452 H\n0.139711 0.105074 0.191548 H\n0.364645 0.396223 0.197737 H\n0.864645 0.103777 0.802263 H\n0.635355 0.603777 0.802263 H\n0.135355 0.896223 0.197737 H\n0.300547 0.494636 0.181028 H\n0.800547 0.005364 0.818972 H\n0.699453 0.505364 0.818972 H\n0.199453 0.994636 0.181028 H\n0.289212 0.217047 0.586607 H\n0.789212 0.282953 0.413393 H\n0.710788 0.782953 0.413393 H\n0.210788 0.717047 0.586607 H\n0.261390 0.282365 0.394269 H\n0.761390 0.217635 0.605731 H\n0.738610 0.717635 0.605731 H\n0.238610 0.782365 0.394269 H\n0.323200 0.173242 0.424964 H\n0.823200 0.326758 0.575036 H\n0.676800 0.826758 0.575036 H\n0.176800 0.673242 0.424964 H\n0.412096 0.386853 0.567909 Pt\n0.912096 0.113147 0.432091 Pt\n0.587904 0.613147 0.432091 Pt\n0.087904 0.886853 0.567909 Pt\n0.488870 0.095928 0.769265 C\n0.988870 0.404072 0.230735 C\n0.511130 0.904072 0.230735 C\n0.011130 0.595928 0.769265 C\n0.383917 0.748241 0.607399 C\n0.883917 0.751759 0.392601 C\n0.616083 0.251759 0.392601 C\n0.116083 0.248241 0.607399 C\n0.499063 0.362443 0.874700 C\n0.999063 0.137557 0.125300 C\n0.500937 0.637557 0.125300 C\n0.000937 0.862443 0.874700 C\n0.322093 0.516661 0.792936 C\n0.822093 0.983339 0.207064 C\n0.677907 0.483339 0.207064 C\n0.177907 0.016661 0.792936 C\n0.340946 0.489102 0.228972 C\n0.840946 0.010898 0.771028 C\n0.659054 0.510898 0.771028 C\n0.159054 0.989102 0.228972 C\n0.297966 0.259091 0.463125 C\n0.797966 0.240909 0.536875 C\n0.702034 0.740909 0.536875 C\n0.202034 0.759091 0.463125 C\n0.492336 0.308077 0.694383 S\n0.992336 0.191923 0.305617 S\n0.507664 0.691923 0.305617 S\n0.007664 0.808077 0.694383 S\n0.390153 0.548678 0.726326 S\n0.890153 0.951322 0.273674 S\n0.609847 0.451322 0.273674 S\n0.109847 0.048678 0.726326 S\n0.332348 0.446266 0.434794 S\n0.832348 0.053734 0.565206 S\n0.667652 0.553734 0.565206 S\n0.167652 0.946266 0.434794 S\n0.442838 0.225785 0.392666 Br\n0.942838 0.274215 0.607334 Br\n0.557162 0.774215 0.607334 Br\n0.057162 0.725785 0.392666 Br\n0.384673 0.126004 0.020433 F\n0.884673 0.373996 0.979567 F\n0.615327 0.873996 0.979567 F\n0.115327 0.626004 0.020433 F\n0.381541 0.874074 0.978830 F\n0.881541 0.625926 0.021170 F\n0.618459 0.125926 0.021170 F\n0.118459 0.374074 0.978830 F\n0.290548 0.861531 0.033697 F\n0.790548 0.638469 0.966303 F\n0.709452 0.138469 0.966303 F\n0.209452 0.361531 0.033697 F\n0.293845 0.113181 0.076500 F\n0.793845 0.386819 0.923500 F\n0.706155 0.886819 0.923500 F\n0.206155 0.613181 0.076500 F\n0.324138 0.070593 0.844328 F\n0.824138 0.429407 0.155672 F\n0.675862 0.929407 0.155672 F\n0.175862 0.570593 0.844328 F\n0.350959 0.916011 0.210274 F\n0.850959 0.583989 0.789726 F\n0.649041 0.083989 0.789726 F\n0.149041 0.416011 0.210274 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Br",
"F"
],
"chemical_system": "Br-C-F-H-P-Pt-S",
"density": 2.1233590478228126,
"density_atomic": 0.07591898231254614,
"volume": 1896.758829131499,
"volume_molar": 7.932325456112969,
"formula_full": "P4 H72 Pt4 C24 S12 Br4 F24",
"formula_reduced": "PH18PtC6S3BrF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -732.44949854,
"energy_per_atom": -5.086454850972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -713.18949854,
"band_gap": 3.0185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.179000Z",
"spacegroup": 14
},
{
"id": "mp-1199187",
"created_at": "2022-09-04T14:43:56.163569Z",
"structure_string": "Zn2 H24 C4 S4 N8 Cl4 O8\n1.0\n14.472108 0.000000 0.000000\n0.000000 4.936248 0.000000\n0.000000 0.000000 9.391231\nZn H C S N Cl O\n2 24 4 4 8 4 8\ndirect\n0.000000 0.410019 0.337056 Zn\n0.500000 0.589981 0.837056 Zn\n0.630260 0.243921 0.268145 H\n0.369740 0.243921 0.268145 H\n0.869740 0.756079 0.768145 H\n0.130260 0.756079 0.768145 H\n0.587404 0.010400 0.401855 H\n0.412596 0.010400 0.401855 H\n0.912596 0.989600 0.901855 H\n0.087404 0.989600 0.901855 H\n0.669270 0.264650 0.451362 H\n0.330730 0.264650 0.451362 H\n0.830730 0.735350 0.951362 H\n0.169270 0.735350 0.951362 H\n0.833827 0.153530 0.193420 H\n0.166173 0.153530 0.193420 H\n0.666173 0.846470 0.693420 H\n0.333827 0.846470 0.693420 H\n0.833228 0.363033 0.437201 H\n0.166772 0.363033 0.437201 H\n0.666772 0.636967 0.937201 H\n0.333228 0.636967 0.937201 H\n0.892333 0.081999 0.480490 H\n0.107667 0.081999 0.480490 H\n0.607667 0.918001 0.980490 H\n0.392333 0.918001 0.980490 H\n0.646686 0.130273 0.365181 C\n0.353314 0.130273 0.365181 C\n0.853314 0.869727 0.865181 C\n0.146686 0.869727 0.865181 C\n0.735328 0.892236 0.327367 S\n0.264672 0.892236 0.327367 S\n0.764672 0.107764 0.827367 S\n0.235328 0.107764 0.827367 S\n0.833552 0.056076 0.289803 N\n0.166448 0.056076 0.289803 N\n0.666448 0.943924 0.789803 N\n0.333552 0.943924 0.789803 N\n0.876095 0.212898 0.398778 N\n0.123905 0.212898 0.398778 N\n0.623905 0.787102 0.898778 N\n0.376095 0.787102 0.898778 N\n0.000000 0.717784 0.516724 Cl\n0.500000 0.282216 0.016724 Cl\n0.000000 0.418859 0.100784 Cl\n0.500000 0.581141 0.600784 Cl\n0.713490 0.747105 0.198266 O\n0.286510 0.747105 0.198266 O\n0.786510 0.252895 0.698266 O\n0.213490 0.252895 0.698266 O\n0.753806 0.743028 0.457855 O\n0.246194 0.743028 0.457855 O\n0.746194 0.256972 0.957855 O\n0.253806 0.256972 0.957855 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Zn",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-S-Zn",
"density": 1.7651929732896685,
"density_atomic": 0.08049010074915039,
"volume": 670.8899541360059,
"volume_molar": 7.481840256068467,
"formula_full": "Zn2 H24 C4 S4 N8 Cl4 O8",
"formula_reduced": "ZnH12C2S2N4(ClO2)2",
"formula_anonymous": "AB2C2D2E4F4G12",
"energy": -286.49606969,
"energy_per_atom": -5.305482772037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.65606969,
"band_gap": 5.115,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0750752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.050000Z",
"spacegroup": 31
},
{
"id": "mp-559704",
"created_at": "2022-09-04T14:42:20.322440Z",
"structure_string": "P4 H36 C12 S8 N4 Cl4 O16\n1.0\n22.593440 0.000000 0.000000\n0.000000 5.752495 0.000000\n0.000000 5.276174 8.196510\nP H C S N Cl O\n4 36 12 8 4 4 16\ndirect\n0.424787 0.726454 0.795858 P\n0.075213 0.726454 0.295858 P\n0.575213 0.273546 0.204142 P\n0.924787 0.273546 0.704142 P\n0.911292 0.382767 0.434195 H\n0.568240 0.036479 0.750070 H\n0.289164 0.631571 0.225854 H\n0.931760 0.036479 0.250070 H\n0.848597 0.513216 0.485529 H\n0.258921 0.807692 0.786974 H\n0.643629 0.146828 0.068001 H\n0.151403 0.486784 0.514471 H\n0.752696 0.050640 0.428422 H\n0.466473 0.742001 0.445224 H\n0.252696 0.949360 0.071578 H\n0.789164 0.368429 0.274146 H\n0.247304 0.949360 0.571578 H\n0.604164 0.355264 0.597763 H\n0.411292 0.617233 0.065805 H\n0.241079 0.807692 0.286974 H\n0.033527 0.742001 0.945224 H\n0.356371 0.853172 0.931999 H\n0.966473 0.257999 0.054776 H\n0.104164 0.644736 0.902237 H\n0.758921 0.192308 0.713026 H\n0.710836 0.368429 0.774146 H\n0.210836 0.631571 0.725854 H\n0.651403 0.513216 0.985529 H\n0.588708 0.382767 0.934195 H\n0.395836 0.644736 0.402237 H\n0.741079 0.192308 0.213026 H\n0.431760 0.963521 0.249930 H\n0.143629 0.853172 0.431999 H\n0.747304 0.050640 0.928422 H\n0.533527 0.257999 0.554776 H\n0.856371 0.146828 0.568001 H\n0.088708 0.617233 0.565805 H\n0.895836 0.355264 0.097763 H\n0.348597 0.486784 0.014471 H\n0.068240 0.963521 0.749930 H\n0.879613 0.340649 0.530687 C\n0.075883 0.815775 0.880849 C\n0.120387 0.659351 0.469313 C\n0.249439 0.761087 0.193690 C\n0.250561 0.761087 0.693690 C\n0.424117 0.815775 0.380849 C\n0.620387 0.340649 0.030687 C\n0.749439 0.238913 0.306310 C\n0.924117 0.184225 0.119151 C\n0.575883 0.184225 0.619151 C\n0.379613 0.659351 0.969313 C\n0.750561 0.238913 0.806310 C\n0.112468 0.003525 0.951896 S\n0.808942 0.446203 0.804199 S\n0.191058 0.553797 0.195801 S\n0.887532 0.996475 0.048104 S\n0.308942 0.553797 0.695801 S\n0.691058 0.446203 0.304199 S\n0.612468 0.996475 0.548104 S\n0.387532 0.003525 0.451896 S\n0.128408 0.759318 0.154929 N\n0.371592 0.759318 0.654929 N\n0.628408 0.240682 0.345071 N\n0.871592 0.240682 0.845071 N\n0.459394 0.327049 0.890027 Cl\n0.540606 0.672951 0.109973 Cl\n0.959394 0.672951 0.609973 Cl\n0.040606 0.327049 0.390027 Cl\n0.301887 0.511713 0.563654 O\n0.683134 0.683853 0.140729 O\n0.929062 0.806992 0.046751 O\n0.668367 0.893420 0.631064 O\n0.429062 0.193008 0.453249 O\n0.570938 0.806992 0.546751 O\n0.183134 0.316147 0.359271 O\n0.070938 0.193008 0.953249 O\n0.316866 0.316147 0.859271 O\n0.801887 0.488287 0.936346 O\n0.331633 0.106580 0.368936 O\n0.698113 0.488287 0.436346 O\n0.198113 0.511713 0.063654 O\n0.831633 0.893420 0.131064 O\n0.816866 0.683853 0.640729 O\n0.168367 0.106580 0.868936 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"P",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-S",
"density": 1.5816173015573523,
"density_atomic": 0.07885181657540993,
"volume": 1065.2893445982515,
"volume_molar": 7.63728855154621,
"formula_full": "P4 H36 C12 S8 N4 Cl4 O16",
"formula_reduced": "PH9C3S2NClO4",
"formula_anonymous": "ABCD2E3F4G9",
"energy": -459.48058203,
"energy_per_atom": -5.470006928928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.58858203000005,
"band_gap": 4.0199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.972000Z",
"spacegroup": 14
},
{
"id": "mp-1235008",
"created_at": "2022-09-04T14:42:37.873162Z",
"structure_string": "Mg1 Zn1 H20 Pt1 C4 N4 O12\n1.0\n-7.472070 0.000000 0.000000\n0.000000 -8.648330 -0.000000\n3.736036 4.324165 7.549814\nMg Zn H Pt C N O\n1 1 20 1 4 4 12\ndirect\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.500000 -0.000000 Zn\n0.482926 0.857053 0.187458 H\n0.704533 0.330406 0.187458 H\n0.295467 0.142947 0.812542 H\n0.517074 0.669594 0.812542 H\n0.660136 0.045105 0.321502 H\n0.661366 0.276397 0.321502 H\n0.338634 0.954895 0.678498 H\n0.339864 0.723603 0.678498 H\n0.703012 0.856557 0.187764 H\n0.484753 0.331207 0.187764 H\n0.515247 0.143443 0.812236 H\n0.296988 0.668793 0.812236 H\n0.947563 0.791769 0.895471 H\n0.947908 0.103702 0.895471 H\n0.052092 0.208231 0.104529 H\n0.052437 0.896298 0.104529 H\n0.920992 0.815689 0.632056 H\n0.711064 0.816367 0.632056 H\n0.288936 0.184311 0.367944 H\n0.079008 0.183633 0.367944 H\n0.500000 0.000000 -0.000000 Pt\n0.923773 0.318044 0.637136 C\n0.713364 0.319093 0.637136 C\n0.286636 0.681956 0.362864 C\n0.076227 0.680907 0.362864 C\n0.597898 0.932729 0.197020 N\n0.599120 0.264291 0.197020 N\n0.400880 0.067271 0.802980 N\n0.402102 0.735709 0.802980 N\n0.075335 0.393337 0.789465 O\n0.714130 0.396126 0.789465 O\n0.285870 0.606663 0.210535 O\n0.924665 0.603874 0.210535 O\n0.927451 0.244016 0.489527 O\n0.562075 0.245512 0.489527 O\n0.437925 0.755984 0.510473 O\n0.072549 0.754488 0.510473 O\n0.000000 0.774870 -0.000000 O\n0.000000 0.225130 -0.000000 O\n0.856069 0.856069 0.712138 O\n0.143931 0.143931 0.287862 O\n",
"nsites": 43,
"nelements": 7,
"elements": [
"Mg",
"Zn",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-Pt-Zn",
"density": 2.045634344369198,
"density_atomic": 0.08813715313756534,
"volume": 487.8759804379564,
"volume_molar": 6.832692622372977,
"formula_full": "Mg1 Zn1 H20 Pt1 C4 N4 O12",
"formula_reduced": "MgZnH20PtC4(NO3)4",
"formula_anonymous": "ABCD4E4F12G20",
"energy": -248.46556409,
"energy_per_atom": -5.778268932325581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.77756409,
"band_gap": 0.5716999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.349000Z",
"spacegroup": 71
},
{
"id": "mp-1235195",
"created_at": "2022-09-04T14:42:15.197401Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.899949 0.000000 0.000000\n0.000000 3.915099 -0.038789\n0.000000 -0.132655 14.635476\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.503242 0.871708 Ba\n0.500000 0.512707 0.215106 Sr\n0.500000 0.528231 0.635009 Li\n0.500000 0.515727 0.456158 Nd\n0.000000 0.057403 0.041510 Tl\n0.000000 0.023244 0.587402 Cu\n0.000000 0.009377 0.344576 Cu\n0.500000 0.023181 0.581124 O\n0.000000 0.522657 0.579960 O\n0.500000 0.009998 0.360118 O\n0.000000 0.509957 0.358873 O\n0.000000 0.988980 0.883955 O\n0.000000 0.976030 0.189080 O\n0.500000 0.416933 0.041254 O\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Ba",
"Sr",
"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.090908900844873,
"density_atomic": 0.06265540038667701,
"volume": 223.44442639579634,
"volume_molar": 9.611527055663894,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -84.49172684999999,
"energy_per_atom": -6.035123346428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.68272685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.687000Z",
"spacegroup": 6
},
{
"id": "mp-721059",
"created_at": "2022-09-04T14:42:03.280926Z",
"structure_string": "H32 Au4 C8 S8 N16 Cl4 O16\n1.0\n7.289496 0.000000 0.000000\n0.000000 8.457809 0.000000\n0.000000 0.000000 18.127932\nH Au C S N Cl O\n32 4 8 8 16 4 16\ndirect\n0.872582 0.519488 0.092509 H\n0.872582 0.480512 0.407491 H\n0.627418 0.480512 0.592509 H\n0.627418 0.519488 0.907491 H\n0.127418 0.480512 0.907491 H\n0.127418 0.519488 0.592509 H\n0.372582 0.519488 0.407491 H\n0.372582 0.480512 0.092509 H\n0.742399 0.457408 0.167928 H\n0.742399 0.542592 0.332072 H\n0.757601 0.542592 0.667928 H\n0.757601 0.457408 0.832072 H\n0.257601 0.542592 0.832072 H\n0.257601 0.457408 0.667928 H\n0.242399 0.457408 0.332072 H\n0.242399 0.542592 0.167928 H\n0.890765 0.789319 0.064455 H\n0.890765 0.210681 0.435545 H\n0.609235 0.210681 0.564455 H\n0.609235 0.789319 0.935545 H\n0.109235 0.210681 0.935545 H\n0.109235 0.789319 0.564455 H\n0.390765 0.789319 0.435545 H\n0.390765 0.210681 0.064455 H\n0.766513 0.927129 0.116152 H\n0.766513 0.072871 0.383848 H\n0.733487 0.072871 0.616152 H\n0.733487 0.927129 0.883848 H\n0.233487 0.072871 0.883848 H\n0.233487 0.927129 0.616152 H\n0.266513 0.927129 0.383848 H\n0.266513 0.072871 0.116152 H\n0.601706 0.000000 0.250000 Au\n0.898294 0.000000 0.750000 Au\n0.398294 0.000000 0.750000 Au\n0.101706 0.000000 0.250000 Au\n0.740211 0.697247 0.149877 C\n0.740211 0.302753 0.350123 C\n0.759789 0.302753 0.649877 C\n0.759789 0.697247 0.850123 C\n0.259789 0.302753 0.850123 C\n0.259789 0.697247 0.649877 C\n0.240211 0.697247 0.350123 C\n0.240211 0.302753 0.149877 C\n0.593618 0.731920 0.223424 S\n0.593618 0.268080 0.276576 S\n0.906382 0.268080 0.723424 S\n0.906382 0.731920 0.776576 S\n0.406382 0.268080 0.776576 S\n0.406382 0.731920 0.723424 S\n0.093618 0.731920 0.276576 S\n0.093618 0.268080 0.223424 S\n0.788177 0.547504 0.135523 N\n0.788177 0.452496 0.364477 N\n0.711823 0.452496 0.635523 N\n0.711823 0.547504 0.864477 N\n0.211823 0.452496 0.864477 N\n0.211823 0.547504 0.635523 N\n0.288177 0.547504 0.364477 N\n0.288177 0.452496 0.135523 N\n0.803338 0.812612 0.107094 N\n0.803338 0.187388 0.392906 N\n0.696662 0.187388 0.607094 N\n0.696662 0.812612 0.892906 N\n0.196662 0.187388 0.892906 N\n0.196662 0.812612 0.607094 N\n0.303338 0.812612 0.392906 N\n0.303338 0.187388 0.107094 N\n0.750000 0.762765 0.500000 Cl\n0.750000 0.237235 0.000000 Cl\n0.250000 0.237235 0.500000 Cl\n0.250000 0.762765 0.000000 Cl\n0.585800 0.662583 0.506745 O\n0.585800 0.337417 0.993255 O\n0.914200 0.337417 0.006745 O\n0.914200 0.662583 0.493255 O\n0.414200 0.337417 0.493255 O\n0.414200 0.662583 0.006745 O\n0.085800 0.662583 0.993255 O\n0.085800 0.337417 0.506745 O\n0.729282 0.860136 0.434403 O\n0.729282 0.139864 0.065597 O\n0.770718 0.139864 0.934403 O\n0.770718 0.860136 0.565597 O\n0.270718 0.139864 0.565597 O\n0.270718 0.860136 0.934403 O\n0.229282 0.860136 0.065597 O\n0.229282 0.139864 0.434403 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"H",
"Au",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-H-N-O-S",
"density": 2.666378056598836,
"density_atomic": 0.07873703079552158,
"volume": 1117.6443804254463,
"volume_molar": 7.6484224756193475,
"formula_full": "H32 Au4 C8 S8 N16 Cl4 O16",
"formula_reduced": "H8AuC2S2N4ClO4",
"formula_anonymous": "ABC2D2E4F4G8",
"energy": -490.90293331,
"energy_per_atom": -5.578442423977273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.65493331,
"band_gap": 3.3284,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.510000Z",
"spacegroup": 54
}
]
}