HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 1013513,
"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=36",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=34",
"results": [
{
"id": "oqmd-676865",
"created_at": "2022-09-04T15:52:20.085815Z",
"updated_at": "2022-09-04T15:52:20.085834Z",
"structure_string": "Zn4 H48 N12 Cl20\n1.0\n8.612467 0.000000 0.000000\n0.000000 9.759034 0.000000\n0.000000 0.000000 12.348491\nCl H N Zn\n20 48 12 4\ndirect\n0.042799 0.750000 0.010015 Cl\n0.688542 0.554203 0.063540 Cl\n0.688542 0.945797 0.063540 Cl\n0.375804 0.750000 0.214896 Cl\n0.333441 0.250000 0.236970 Cl\n0.833441 0.250000 0.263030 Cl\n0.875804 0.750000 0.285104 Cl\n0.188542 0.554203 0.436460 Cl\n0.188542 0.945797 0.436460 Cl\n0.542799 0.750000 0.489985 Cl\n0.457201 0.250000 0.510015 Cl\n0.811458 0.054203 0.563540 Cl\n0.811458 0.445797 0.563540 Cl\n0.124196 0.250000 0.714896 Cl\n0.166559 0.750000 0.736970 Cl\n0.666559 0.750000 0.763030 Cl\n0.624196 0.250000 0.785104 Cl\n0.311458 0.054203 0.936460 Cl\n0.311458 0.445797 0.936460 Cl\n0.957201 0.250000 0.989985 Cl\n0.563426 0.163765 0.000542 H\n0.563426 0.336235 0.000542 H\n0.688052 0.250000 0.081900 H\n0.109433 0.540855 0.105068 H\n0.109433 0.959145 0.105068 H\n0.494082 0.250000 0.108985 H\n0.991656 0.077058 0.164438 H\n0.991656 0.422942 0.164438 H\n0.183824 0.085120 0.187102 H\n0.183824 0.414880 0.187102 H\n0.078116 0.546110 0.239839 H\n0.078116 0.953890 0.239839 H\n0.578116 0.546110 0.260161 H\n0.578116 0.953890 0.260161 H\n0.683824 0.085120 0.312898 H\n0.683824 0.414880 0.312898 H\n0.491656 0.077058 0.335562 H\n0.491656 0.422942 0.335562 H\n0.994082 0.250000 0.391015 H\n0.609433 0.540855 0.394932 H\n0.609433 0.959145 0.394932 H\n0.188052 0.250000 0.418100 H\n0.063426 0.163765 0.499458 H\n0.063426 0.336235 0.499458 H\n0.936574 0.663765 0.500542 H\n0.936574 0.836235 0.500542 H\n0.811948 0.750000 0.581900 H\n0.390567 0.040855 0.605068 H\n0.390567 0.459145 0.605068 H\n0.005918 0.750000 0.608985 H\n0.508344 0.577058 0.664438 H\n0.508344 0.922942 0.664438 H\n0.316176 0.585120 0.687102 H\n0.316176 0.914880 0.687102 H\n0.421884 0.046110 0.739839 H\n0.421884 0.453890 0.739839 H\n0.921884 0.046110 0.760161 H\n0.921884 0.453890 0.760161 H\n0.816176 0.585120 0.812898 H\n0.816176 0.914880 0.812898 H\n0.008344 0.577058 0.835562 H\n0.008344 0.922942 0.835562 H\n0.505918 0.750000 0.891015 H\n0.890567 0.040855 0.894932 H\n0.890567 0.459145 0.894932 H\n0.311948 0.750000 0.918100 H\n0.436574 0.663765 0.999458 H\n0.436574 0.836235 0.999458 H\n0.578517 0.250000 0.047734 N\n0.090829 0.018072 0.173687 N\n0.090829 0.481928 0.173687 N\n0.590829 0.018072 0.326313 N\n0.590829 0.481928 0.326313 N\n0.078517 0.250000 0.452266 N\n0.921483 0.750000 0.547734 N\n0.409171 0.518072 0.673687 N\n0.409171 0.981928 0.673687 N\n0.909171 0.518072 0.826313 N\n0.909171 0.981928 0.826313 N\n0.421483 0.750000 0.952266 N\n0.814691 0.750000 0.106717 Zn\n0.314691 0.750000 0.393283 Zn\n0.685309 0.250000 0.606717 Zn\n0.185309 0.250000 0.893283 Zn\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Cl",
"H",
"N",
"Zn"
],
"chemical_system": "Cl-H-N-Zn",
"density": 1.899368161878115,
"density_atomic": 0.08093399805166586,
"volume": 1037.8827442378035,
"volume_molar": 7.440804735922775,
"formula_full": "Zn4 H48 N12 Cl20",
"formula_reduced": "ZnH12N3Cl5",
"formula_anonymous": "AB3C5D12",
"formation_energy": -0.8120720402541062,
"spacegroup": 62
},
{
"id": "oqmd-687937",
"created_at": "2022-09-04T15:52:20.532383Z",
"updated_at": "2022-09-04T15:52:20.532410Z",
"structure_string": "H48 W4 C8 S16 N8\n1.0\n9.443901 0.000000 0.000000\n0.000000 6.987107 0.000000\n0.000000 0.000000 15.807700\nC H N S W\n8 48 8 16 4\ndirect\n0.175151 0.250000 0.184522 C\n0.536776 0.750000 0.216769 C\n0.036776 0.750000 0.283231 C\n0.675151 0.250000 0.315478 C\n0.324849 0.750000 0.684522 C\n0.963224 0.250000 0.716769 C\n0.463224 0.250000 0.783231 C\n0.824849 0.750000 0.815478 C\n0.262876 0.250000 0.063137 H\n0.109172 0.130037 0.069358 H\n0.109172 0.369963 0.069358 H\n0.459605 0.750000 0.093116 H\n0.615558 0.630389 0.105405 H\n0.615558 0.869611 0.105405 H\n0.232789 0.121546 0.204161 H\n0.232789 0.378454 0.204161 H\n0.068433 0.250000 0.211478 H\n0.477043 0.622125 0.234900 H\n0.477043 0.877875 0.234900 H\n0.639833 0.750000 0.248392 H\n0.139833 0.750000 0.251608 H\n0.977043 0.622125 0.265100 H\n0.977043 0.877875 0.265100 H\n0.568433 0.250000 0.288522 H\n0.732789 0.121546 0.295839 H\n0.732789 0.378454 0.295839 H\n0.115558 0.630389 0.394595 H\n0.115558 0.869611 0.394595 H\n0.959605 0.750000 0.406884 H\n0.609172 0.130037 0.430642 H\n0.609172 0.369963 0.430642 H\n0.762876 0.250000 0.436863 H\n0.237124 0.750000 0.563137 H\n0.390828 0.630037 0.569358 H\n0.390828 0.869963 0.569358 H\n0.040395 0.250000 0.593116 H\n0.884442 0.130389 0.605405 H\n0.884442 0.369611 0.605405 H\n0.267211 0.621546 0.704161 H\n0.267211 0.878454 0.704161 H\n0.431567 0.750000 0.711478 H\n0.022957 0.122125 0.734900 H\n0.022957 0.377875 0.734900 H\n0.860167 0.250000 0.748392 H\n0.360167 0.250000 0.751608 H\n0.522957 0.122125 0.765100 H\n0.522957 0.377875 0.765100 H\n0.931567 0.750000 0.788522 H\n0.767211 0.621546 0.795839 H\n0.767211 0.878454 0.795839 H\n0.384442 0.130389 0.894595 H\n0.384442 0.369611 0.894595 H\n0.540395 0.250000 0.906884 H\n0.890828 0.630037 0.930642 H\n0.890828 0.869963 0.930642 H\n0.737124 0.750000 0.936863 H\n0.163440 0.250000 0.090766 N\n0.557938 0.750000 0.124116 N\n0.057938 0.750000 0.375884 N\n0.663440 0.250000 0.409234 N\n0.336560 0.750000 0.590766 N\n0.942062 0.250000 0.624116 N\n0.442062 0.250000 0.875884 N\n0.836560 0.750000 0.909234 N\n0.521413 0.250000 0.086674 S\n0.227136 0.750000 0.087074 S\n0.853585 0.504883 0.103835 S\n0.853585 0.995117 0.103835 S\n0.353585 0.504883 0.396165 S\n0.353585 0.995117 0.396165 S\n0.727136 0.750000 0.412926 S\n0.021413 0.250000 0.413326 S\n0.978587 0.750000 0.586674 S\n0.272864 0.250000 0.587074 S\n0.646415 0.004883 0.603835 S\n0.646415 0.495117 0.603835 S\n0.146415 0.004883 0.896165 S\n0.146415 0.495117 0.896165 S\n0.772864 0.250000 0.912926 S\n0.478587 0.750000 0.913326 S\n0.747915 0.250000 0.051904 W\n0.247915 0.250000 0.448096 W\n0.752085 0.750000 0.551904 W\n0.252085 0.750000 0.948096 W\n",
"nsites": 84,
"nelements": 5,
"elements": [
"C",
"H",
"N",
"S",
"W"
],
"chemical_system": "C-H-N-S-W",
"density": 2.3957698693867027,
"density_atomic": 0.08053075690465472,
"volume": 1043.0797279038707,
"volume_molar": 7.478063030166201,
"formula_full": "H48 W4 C8 S16 N8",
"formula_reduced": "H12WC2(S2N)2",
"formula_anonymous": "AB2C2D4E12",
"formation_energy": -0.3961924831166925,
"spacegroup": 62
},
{
"id": "oqmd-687912",
"created_at": "2022-09-04T15:52:20.496518Z",
"updated_at": "2022-09-04T15:52:20.496551Z",
"structure_string": "Be4 H48 C16 S8 Br8\n1.0\n10.163228 0.000000 0.000000\n0.000000 9.977597 0.000000\n0.000000 0.000000 10.730474\nBe Br C H S\n4 8 16 48 8\ndirect\n0.000000 0.198992 0.250000 Be\n0.500000 0.698992 0.250000 Be\n0.500000 0.301008 0.750000 Be\n0.000000 0.801008 0.750000 Be\n0.984286 0.309783 0.081019 Br\n0.515714 0.809783 0.081019 Br\n0.015714 0.309783 0.418981 Br\n0.484286 0.809783 0.418981 Br\n0.515714 0.190217 0.581019 Br\n0.984286 0.690217 0.581019 Br\n0.484286 0.190217 0.918981 Br\n0.015714 0.690217 0.918981 Br\n0.176114 0.002916 0.088871 C\n0.323886 0.502916 0.088871 C\n0.693157 0.152674 0.233274 C\n0.806843 0.652674 0.233274 C\n0.306843 0.152674 0.266726 C\n0.193157 0.652674 0.266726 C\n0.823886 0.002916 0.411129 C\n0.676114 0.502916 0.411129 C\n0.323886 0.497084 0.588871 C\n0.176114 0.997084 0.588871 C\n0.806843 0.347326 0.733274 C\n0.693157 0.847326 0.733274 C\n0.193157 0.347326 0.766726 C\n0.306843 0.847326 0.766726 C\n0.676114 0.497084 0.911129 C\n0.823886 0.997084 0.911129 C\n0.178654 0.090619 0.027242 H\n0.321346 0.590619 0.027242 H\n0.408598 0.439221 0.066046 H\n0.091402 0.939221 0.066046 H\n0.232547 0.444608 0.080532 H\n0.267453 0.944608 0.080532 H\n0.700108 0.205650 0.143979 H\n0.799892 0.705650 0.143979 H\n0.316190 0.224299 0.189720 H\n0.183810 0.724299 0.189720 H\n0.609889 0.082855 0.231647 H\n0.890111 0.582855 0.231647 H\n0.390111 0.082855 0.268353 H\n0.109889 0.582855 0.268353 H\n0.683810 0.224299 0.310280 H\n0.816190 0.724299 0.310280 H\n0.299892 0.205650 0.356021 H\n0.200108 0.705650 0.356021 H\n0.767453 0.444608 0.419468 H\n0.732547 0.944608 0.419468 H\n0.591402 0.439221 0.433954 H\n0.908598 0.939221 0.433954 H\n0.821346 0.090619 0.472758 H\n0.678654 0.590619 0.472758 H\n0.321346 0.409381 0.527242 H\n0.178654 0.909381 0.527242 H\n0.091402 0.060779 0.566046 H\n0.408598 0.560779 0.566046 H\n0.267453 0.055392 0.580532 H\n0.232547 0.555392 0.580532 H\n0.799892 0.294350 0.643979 H\n0.700108 0.794350 0.643979 H\n0.183810 0.275701 0.689720 H\n0.316190 0.775701 0.689720 H\n0.890111 0.417145 0.731647 H\n0.609889 0.917145 0.731647 H\n0.109889 0.417145 0.768353 H\n0.390111 0.917145 0.768353 H\n0.816190 0.275701 0.810280 H\n0.683810 0.775701 0.810280 H\n0.200108 0.294350 0.856021 H\n0.299892 0.794350 0.856021 H\n0.732547 0.055392 0.919468 H\n0.767453 0.555392 0.919468 H\n0.908598 0.060779 0.933954 H\n0.591402 0.560779 0.933954 H\n0.678654 0.409381 0.972758 H\n0.821346 0.909381 0.972758 H\n0.158844 0.055646 0.248521 S\n0.341156 0.555646 0.248521 S\n0.841156 0.055646 0.251479 S\n0.658844 0.555646 0.251479 S\n0.341156 0.444354 0.748521 S\n0.158844 0.944354 0.748521 S\n0.658844 0.444354 0.751479 S\n0.841156 0.944354 0.751479 S\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Be",
"Br",
"C",
"H",
"S"
],
"chemical_system": "Be-Br-C-H-S",
"density": 1.789085025036015,
"density_atomic": 0.07719741399198872,
"volume": 1088.1193508466129,
"volume_molar": 7.800961779140629,
"formula_full": "Be4 H48 C16 S8 Br8",
"formula_reduced": "BeH12C4(SBr)2",
"formula_anonymous": "AB2C2D4E12",
"formation_energy": -0.3742454820984996,
"spacegroup": 60
},
{
"id": "oqmd-689545",
"created_at": "2022-09-04T15:52:20.350738Z",
"updated_at": "2022-09-04T15:52:20.350768Z",
"structure_string": "H48 C16 I4 N4 O12\n1.0\n13.066132 0.000000 0.000000\n0.000000 6.835450 0.000000\n0.000000 0.000000 8.261630\nC H I N O\n16 48 4 4 12\ndirect\n0.862812 0.570584 0.025779 C\n0.862812 0.929416 0.025779 C\n0.263802 0.250000 0.132280 C\n0.725606 0.750000 0.162215 C\n0.225606 0.750000 0.337785 C\n0.763802 0.250000 0.367720 C\n0.362812 0.570584 0.474221 C\n0.362812 0.929416 0.474221 C\n0.637188 0.070584 0.525779 C\n0.637188 0.429416 0.525779 C\n0.236198 0.750000 0.632280 C\n0.774394 0.250000 0.662215 C\n0.274394 0.250000 0.837785 C\n0.736198 0.750000 0.867720 C\n0.137188 0.070584 0.974221 C\n0.137188 0.429416 0.974221 C\n0.811697 0.056765 0.022599 H\n0.811697 0.443235 0.022599 H\n0.087029 0.071847 0.080894 H\n0.087029 0.428153 0.080894 H\n0.311351 0.117927 0.133889 H\n0.311351 0.382073 0.133889 H\n0.907586 0.570771 0.138040 H\n0.907586 0.929229 0.138040 H\n0.677616 0.618573 0.155752 H\n0.677616 0.881427 0.155752 H\n0.271089 0.750000 0.225924 H\n0.211888 0.250000 0.236565 H\n0.711888 0.250000 0.263435 H\n0.771089 0.750000 0.274076 H\n0.177616 0.618573 0.344248 H\n0.177616 0.881427 0.344248 H\n0.407586 0.570771 0.361960 H\n0.407586 0.929229 0.361960 H\n0.811351 0.117927 0.366111 H\n0.811351 0.382073 0.366111 H\n0.587029 0.071847 0.419106 H\n0.587029 0.428153 0.419106 H\n0.311697 0.056765 0.477401 H\n0.311697 0.443235 0.477401 H\n0.688303 0.556765 0.522599 H\n0.688303 0.943235 0.522599 H\n0.412971 0.571847 0.580894 H\n0.412971 0.928153 0.580894 H\n0.188649 0.617927 0.633889 H\n0.188649 0.882073 0.633889 H\n0.592414 0.070771 0.638040 H\n0.592414 0.429229 0.638040 H\n0.822384 0.118573 0.655752 H\n0.822384 0.381427 0.655752 H\n0.228911 0.250000 0.725924 H\n0.288112 0.750000 0.736565 H\n0.788112 0.750000 0.763435 H\n0.728911 0.250000 0.774076 H\n0.322384 0.118573 0.844248 H\n0.322384 0.381427 0.844248 H\n0.092414 0.070771 0.861960 H\n0.092414 0.429229 0.861960 H\n0.688649 0.617927 0.866111 H\n0.688649 0.882073 0.866111 H\n0.912971 0.571847 0.919106 H\n0.912971 0.928153 0.919106 H\n0.188303 0.556765 0.977401 H\n0.188303 0.943235 0.977401 H\n0.526308 0.250000 0.032891 I\n0.026308 0.250000 0.467109 I\n0.973692 0.750000 0.532891 I\n0.473692 0.750000 0.967109 I\n0.797079 0.750000 0.020737 N\n0.297079 0.750000 0.479263 N\n0.702921 0.250000 0.520737 N\n0.202921 0.250000 0.979263 N\n0.336072 0.750000 0.002835 O\n0.514943 0.045133 0.176843 O\n0.514943 0.454867 0.176843 O\n0.014943 0.045133 0.323157 O\n0.014943 0.454867 0.323157 O\n0.836072 0.750000 0.497165 O\n0.163928 0.250000 0.502835 O\n0.985057 0.545133 0.676843 O\n0.985057 0.954867 0.676843 O\n0.485057 0.545133 0.823157 O\n0.485057 0.954867 0.823157 O\n0.663928 0.250000 0.997165 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"C",
"H",
"I",
"N",
"O"
],
"chemical_system": "C-H-I-N-O",
"density": 2.241874488365935,
"density_atomic": 0.11384118108297171,
"volume": 737.8700677637704,
"volume_molar": 5.289949298409718,
"formula_full": "H48 C16 I4 N4 O12",
"formula_reduced": "H12C4INO3",
"formula_anonymous": "ABC3D4E12",
"formation_energy": -0.3051619416246751,
"spacegroup": 62
},
{
"id": "oqmd-33781",
"created_at": "2022-09-04T15:52:20.306745Z",
"updated_at": "2022-09-04T15:52:20.306770Z",
"structure_string": "Na12 Be12 P12 O48\n1.0\n8.067838 0.000000 0.000000\n0.000000 7.707971 0.000000\n-8.063259 0.000000 14.093909\nBe Na O P\n12 12 48 12\ndirect\n0.482204 0.331164 0.080484 Be\n0.156724 0.831948 0.090779 Be\n0.818845 0.831739 0.240317 Be\n0.181155 0.331739 0.259683 Be\n0.843276 0.331948 0.409221 Be\n0.517796 0.831164 0.419516 Be\n0.482204 0.168836 0.580484 Be\n0.156724 0.668052 0.590779 Be\n0.818845 0.668261 0.740317 Be\n0.181155 0.168261 0.759683 Be\n0.843276 0.168052 0.909221 Be\n0.517796 0.668836 0.919516 Be\n0.796781 0.966053 0.067960 Na\n0.856071 0.530695 0.088127 Na\n0.501991 0.993562 0.249975 Na\n0.498009 0.493562 0.250025 Na\n0.143929 0.030695 0.411873 Na\n0.203219 0.466053 0.432040 Na\n0.796781 0.533947 0.567960 Na\n0.856071 0.969305 0.588127 Na\n0.501991 0.506438 0.749975 Na\n0.498009 0.006438 0.750025 Na\n0.143929 0.469305 0.911873 Na\n0.203219 0.033947 0.932040 Na\n0.953322 0.743476 0.015201 O\n0.572301 0.750244 0.022620 O\n0.305350 0.838113 0.051347 O\n0.392506 0.525130 0.062875 O\n0.112682 0.028572 0.110970 O\n0.376426 0.221384 0.126090 O\n0.106541 0.342003 0.147511 O\n0.710917 0.341090 0.152581 O\n0.617755 0.729554 0.187981 O\n0.254873 0.732132 0.191296 O\n0.772768 0.028198 0.197335 O\n0.966364 0.748334 0.211309 O\n0.033636 0.248334 0.288691 O\n0.227232 0.528198 0.302665 O\n0.745127 0.232132 0.308704 O\n0.382245 0.229554 0.312019 O\n0.289083 0.841090 0.347419 O\n0.893459 0.842003 0.352489 O\n0.623574 0.721384 0.373910 O\n0.887318 0.528572 0.389030 O\n0.607494 0.025130 0.437125 O\n0.694650 0.338113 0.448653 O\n0.427699 0.250244 0.477380 O\n0.046678 0.243476 0.484799 O\n0.953322 0.756524 0.515201 O\n0.572301 0.749756 0.522620 O\n0.305350 0.661887 0.551347 O\n0.392506 0.974870 0.562875 O\n0.112682 0.471428 0.610970 O\n0.376426 0.278616 0.626090 O\n0.106541 0.157997 0.647511 O\n0.710917 0.158910 0.652581 O\n0.617755 0.770446 0.687981 O\n0.254873 0.767868 0.691296 O\n0.772768 0.471802 0.697335 O\n0.966364 0.751666 0.711309 O\n0.033636 0.251666 0.788691 O\n0.227232 0.971802 0.802665 O\n0.745127 0.267868 0.808704 O\n0.382245 0.270446 0.812019 O\n0.289083 0.658910 0.847419 O\n0.893459 0.657997 0.852489 O\n0.623574 0.778616 0.873910 O\n0.887318 0.971428 0.889030 O\n0.607494 0.474870 0.937125 O\n0.694650 0.161887 0.948653 O\n0.427699 0.249756 0.977380 O\n0.046678 0.256524 0.984799 O\n0.473026 0.710741 0.081154 P\n0.160184 0.212760 0.092047 P\n0.816409 0.215035 0.236631 P\n0.183591 0.715035 0.263369 P\n0.839816 0.712760 0.407953 P\n0.526974 0.210741 0.418846 P\n0.473026 0.789259 0.581154 P\n0.160184 0.287240 0.592047 P\n0.816409 0.284965 0.736631 P\n0.183591 0.784965 0.763369 P\n0.839816 0.787240 0.907953 P\n0.526974 0.289259 0.918846 P\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Be",
"Na",
"O",
"P"
],
"chemical_system": "Be-Na-O-P",
"density": 2.886782684573945,
"density_atomic": 0.09584083347021494,
"volume": 876.4531458932399,
"volume_molar": 6.28348120727846,
"formula_full": "Na12 Be12 P12 O48",
"formula_reduced": "NaBePO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.75607628547523,
"spacegroup": 14
},
{
"id": "oqmd-689424",
"created_at": "2022-09-04T15:52:20.403445Z",
"updated_at": "2022-09-04T15:52:20.403481Z",
"structure_string": "H50 C16 I2 N4 O4 F8\n1.0\n7.099394 -4.123878 0.000000\n7.099394 4.123878 0.000000\n-6.853970 0.000000 11.579826\nC F H I N O\n16 8 50 2 4 4\ndirect\n0.209720 0.209720 0.086564 C\n0.518342 0.223586 0.116752 C\n0.223586 0.518342 0.116752 C\n0.047716 0.047716 0.233082 C\n0.375841 0.375841 0.276766 C\n0.915433 0.211587 0.398322 C\n0.211587 0.915433 0.398322 C\n0.220467 0.220467 0.415766 C\n0.779533 0.779533 0.584234 C\n0.788413 0.084567 0.601678 C\n0.084567 0.788413 0.601678 C\n0.624159 0.624159 0.723234 C\n0.952284 0.952284 0.766918 C\n0.776414 0.481658 0.883248 C\n0.481658 0.776414 0.883248 C\n0.790280 0.790280 0.913436 C\n0.788967 0.359612 0.091471 F\n0.359612 0.788967 0.091471 F\n0.793139 0.793139 0.150210 F\n0.612181 0.612181 0.313301 F\n0.387819 0.387819 0.686699 F\n0.206861 0.206861 0.849790 F\n0.640388 0.211033 0.908529 F\n0.211033 0.640388 0.908529 F\n0.712834 0.287166 0.000000 H\n0.287166 0.712834 0.000000 H\n0.819518 0.819518 0.005913 H\n0.482755 0.193344 0.023548 H\n0.193344 0.482755 0.023548 H\n0.290524 0.072303 0.109746 H\n0.072303 0.290524 0.109746 H\n0.596711 0.087400 0.141148 H\n0.087400 0.596711 0.141148 H\n0.604568 0.315902 0.161875 H\n0.315902 0.604568 0.161875 H\n0.958827 0.958827 0.194887 H\n0.965035 0.182597 0.206957 H\n0.182597 0.965035 0.206957 H\n0.455801 0.236266 0.297788 H\n0.236266 0.455801 0.297788 H\n0.465181 0.465181 0.320265 H\n0.829667 0.119069 0.359351 H\n0.119069 0.829667 0.359351 H\n0.833503 0.343376 0.369007 H\n0.343376 0.833503 0.369007 H\n0.353315 0.134096 0.387233 H\n0.134096 0.353315 0.387233 H\n0.742176 0.742176 0.490418 H\n0.956664 0.252103 0.492870 H\n0.252103 0.956664 0.492870 H\n0.747897 0.043336 0.507130 H\n0.043336 0.747897 0.507130 H\n0.257824 0.257824 0.509582 H\n0.865904 0.646685 0.612767 H\n0.646685 0.865904 0.612767 H\n0.656624 0.166497 0.630993 H\n0.166497 0.656624 0.630993 H\n0.880931 0.170333 0.640649 H\n0.170333 0.880931 0.640649 H\n0.534819 0.534819 0.679735 H\n0.763734 0.544199 0.702212 H\n0.544199 0.763734 0.702212 H\n0.817403 0.034965 0.793043 H\n0.034965 0.817403 0.793043 H\n0.041173 0.041173 0.805113 H\n0.684098 0.395432 0.838125 H\n0.395432 0.684098 0.838125 H\n0.912600 0.403289 0.858852 H\n0.403289 0.912600 0.858852 H\n0.927697 0.709476 0.890254 H\n0.709476 0.927697 0.890254 H\n0.806656 0.517245 0.976452 H\n0.517245 0.806656 0.976452 H\n0.180482 0.180482 0.994087 H\n0.710342 0.710342 0.240372 I\n0.289658 0.289658 0.759628 I\n0.331907 0.331907 0.149247 N\n0.098640 0.098640 0.361377 N\n0.901360 0.901360 0.638623 N\n0.668093 0.668093 0.850753 N\n0.958366 0.619492 0.326701 O\n0.619492 0.958366 0.326701 O\n0.380508 0.041634 0.673299 O\n0.041634 0.380508 0.673299 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"C",
"F",
"H",
"I",
"N",
"O"
],
"chemical_system": "C-F-H-I-N-O",
"density": 1.8817892652831132,
"density_atomic": 0.12388541181048762,
"volume": 678.0459359371392,
"volume_molar": 4.861057223761184,
"formula_full": "H50 C16 I2 N4 O4 F8",
"formula_reduced": "H25C8IN2(OF2)2",
"formula_anonymous": "AB2C2D4E8F25",
"formation_energy": -0.5058932914524201,
"spacegroup": 12
},
{
"id": "oqmd-2995",
"created_at": "2022-09-04T15:03:01.137602Z",
"updated_at": "2022-09-04T15:03:01.137620Z",
"structure_string": "Li36 In12 O36\n1.0\n9.716001 -0.000022 -0.000011\n-4.858020 8.414336 0.000000\n-0.000012 -0.000007 10.335516\nIn Li O\n12 36 36\ndirect\n0.333324 0.666660 0.249894 In\n0.666534 0.666550 0.250000 In\n0.000000 0.333432 0.250000 In\n0.000000 0.000000 0.250000 In\n0.333466 0.000000 0.250000 In\n0.666676 0.333335 0.250106 In\n0.333324 0.666665 0.749893 In\n0.333466 0.333449 0.750000 In\n0.666535 0.000000 0.750000 In\n0.000000 0.000000 0.750000 In\n0.000000 0.666568 0.750000 In\n0.666676 0.333341 0.750106 In\n0.578255 0.103183 0.069870 Li\n0.524921 0.421747 0.069871 Li\n0.896819 0.475075 0.069875 Li\n0.244946 0.436165 0.069998 Li\n0.563836 0.808775 0.069999 Li\n0.191225 0.755058 0.070001 Li\n0.230362 0.142371 0.070069 Li\n0.912005 0.769642 0.070072 Li\n0.857636 0.087996 0.070073 Li\n0.087996 0.857638 0.429927 Li\n0.142365 0.230361 0.429927 Li\n0.769638 0.912009 0.429931 Li\n0.808775 0.563834 0.430000 Li\n0.436163 0.244938 0.430000 Li\n0.755054 0.191218 0.430002 Li\n0.103180 0.578255 0.430126 Li\n0.421745 0.524928 0.430129 Li\n0.475078 0.896826 0.430129 Li\n0.578254 0.475072 0.569871 Li\n0.524922 0.103175 0.569871 Li\n0.896819 0.421744 0.569875 Li\n0.244946 0.808782 0.569998 Li\n0.563837 0.755061 0.569999 Li\n0.191225 0.436166 0.570000 Li\n0.230362 0.087991 0.570070 Li\n0.912004 0.142362 0.570072 Li\n0.857636 0.769639 0.570073 Li\n0.087995 0.230358 0.929928 Li\n0.142364 0.912003 0.929928 Li\n0.769638 0.857630 0.929931 Li\n0.808775 0.244941 0.930000 Li\n0.436163 0.191224 0.930000 Li\n0.755054 0.563836 0.930002 Li\n0.103181 0.524924 0.930126 Li\n0.421745 0.896818 0.930129 Li\n0.475079 0.578253 0.930129 Li\n0.120705 0.541020 0.121816 O\n0.420284 0.879279 0.121834 O\n0.458984 0.579708 0.121835 O\n0.086626 0.212563 0.121906 O\n0.125913 0.913345 0.121907 O\n0.787451 0.874081 0.121912 O\n0.753666 0.545861 0.121969 O\n0.792230 0.246376 0.121970 O\n0.454145 0.207775 0.121984 O\n0.545855 0.753630 0.378017 O\n0.207770 0.454145 0.378031 O\n0.246334 0.792195 0.378031 O\n0.212549 0.086629 0.378089 O\n0.874087 0.787433 0.378093 O\n0.913375 0.125938 0.378094 O\n0.541016 0.120724 0.378165 O\n0.579716 0.458995 0.378167 O\n0.879295 0.420315 0.378184 O\n0.120705 0.579685 0.621816 O\n0.420284 0.541004 0.621833 O\n0.458984 0.879276 0.621835 O\n0.086625 0.874063 0.621906 O\n0.125913 0.212568 0.621907 O\n0.787450 0.913370 0.621912 O\n0.753665 0.207804 0.621969 O\n0.792230 0.545854 0.621970 O\n0.454146 0.246371 0.621984 O\n0.545855 0.792225 0.878017 O\n0.207770 0.753625 0.878031 O\n0.246335 0.454139 0.878031 O\n0.212549 0.125920 0.878088 O\n0.874087 0.086655 0.878094 O\n0.913375 0.787438 0.878095 O\n0.541017 0.420292 0.878165 O\n0.579716 0.120720 0.878167 O\n0.879296 0.458980 0.878184 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"In",
"Li",
"O"
],
"chemical_system": "In-Li-O",
"density": 4.330686426377406,
"density_atomic": 0.0994123383202234,
"volume": 844.9655386781293,
"volume_molar": 6.057739775320141,
"formula_full": "Li36 In12 O36",
"formula_reduced": "Li3InO3",
"formula_anonymous": "AB3C3",
"formation_energy": -1.94150233882899,
"spacegroup": 163
},
{
"id": "oqmd-676875",
"created_at": "2022-09-04T15:52:20.520292Z",
"updated_at": "2022-09-04T15:52:20.520317Z",
"structure_string": "P12 C12 N24 Cl36\n1.0\n15.516435 0.000000 0.000000\n0.000000 10.259124 0.000000\n-1.780929 0.000000 10.968718\nC Cl N P\n12 36 24 12\ndirect\n0.380967 0.054627 0.032155 C\n0.803453 0.664039 0.150210 C\n0.842347 0.032867 0.249156 C\n0.157653 0.532867 0.250844 C\n0.196547 0.164039 0.349790 C\n0.619033 0.554627 0.467845 C\n0.380967 0.445373 0.532155 C\n0.803453 0.835961 0.650210 C\n0.842347 0.467133 0.749156 C\n0.157653 0.967133 0.750844 C\n0.196547 0.335961 0.849790 C\n0.619033 0.945373 0.967845 C\n0.236443 0.783314 0.018435 Cl\n0.056643 0.166953 0.021589 Cl\n0.102027 0.519931 0.099971 Cl\n0.364804 0.446040 0.112896 Cl\n0.441663 0.939720 0.129291 Cl\n0.572265 0.652395 0.129514 Cl\n0.616650 0.247066 0.147271 Cl\n0.771760 0.524027 0.223595 Cl\n0.044467 0.842900 0.248138 Cl\n0.955533 0.342900 0.251862 Cl\n0.228240 0.024027 0.276405 Cl\n0.383350 0.747066 0.352729 Cl\n0.427735 0.152395 0.370486 Cl\n0.558337 0.439720 0.370709 Cl\n0.635196 0.946040 0.387104 Cl\n0.897973 0.019931 0.400029 Cl\n0.943357 0.666953 0.478411 Cl\n0.763557 0.283314 0.481565 Cl\n0.236443 0.716686 0.518435 Cl\n0.056643 0.333047 0.521589 Cl\n0.102027 0.980069 0.599971 Cl\n0.364804 0.053960 0.612896 Cl\n0.441663 0.560280 0.629291 Cl\n0.572265 0.847605 0.629514 Cl\n0.616650 0.252934 0.647271 Cl\n0.771760 0.975973 0.723595 Cl\n0.044467 0.657100 0.748138 Cl\n0.955533 0.157100 0.751862 Cl\n0.228240 0.475973 0.776405 Cl\n0.383350 0.752934 0.852729 Cl\n0.427735 0.347605 0.870486 Cl\n0.558337 0.060280 0.870709 Cl\n0.635196 0.553960 0.887104 Cl\n0.897973 0.480069 0.900029 Cl\n0.943357 0.833047 0.978411 Cl\n0.763557 0.216686 0.981565 Cl\n0.749072 0.719663 0.062859 N\n0.670533 0.985255 0.066232 N\n0.395673 0.175426 0.069054 N\n0.868244 0.966253 0.161258 N\n0.883571 0.702480 0.192766 N\n0.776543 0.115811 0.237683 N\n0.223457 0.615811 0.262317 N\n0.116429 0.202480 0.307234 N\n0.131756 0.466253 0.338742 N\n0.604327 0.675426 0.430946 N\n0.329467 0.485255 0.433768 N\n0.250928 0.219663 0.437141 N\n0.749072 0.780337 0.562859 N\n0.670533 0.514745 0.566232 N\n0.395673 0.324574 0.569054 N\n0.868244 0.533747 0.661258 N\n0.883571 0.797520 0.692766 N\n0.776543 0.384189 0.737683 N\n0.223457 0.884189 0.762317 N\n0.116429 0.297520 0.807234 N\n0.131756 0.033747 0.838742 N\n0.604327 0.824574 0.930946 N\n0.329467 0.014745 0.933768 N\n0.250928 0.280337 0.937141 N\n0.648862 0.701638 0.006601 P\n0.709308 0.123979 0.110671 P\n0.923786 0.837828 0.151486 P\n0.076214 0.337828 0.348514 P\n0.290692 0.623979 0.389329 P\n0.351138 0.201638 0.493399 P\n0.648862 0.798362 0.506601 P\n0.709308 0.376021 0.610671 P\n0.923786 0.662172 0.651486 P\n0.076214 0.162172 0.848514 P\n0.290692 0.876021 0.889329 P\n0.351138 0.298362 0.993399 P\n",
"nsites": 84,
"nelements": 4,
"elements": [
"C",
"Cl",
"N",
"P"
],
"chemical_system": "C-Cl-N-P",
"density": 2.0240453689331144,
"density_atomic": 0.0481084305854912,
"volume": 1746.0557116018908,
"volume_molar": 12.51784913103399,
"formula_full": "P12 C12 N24 Cl36",
"formula_reduced": "PCN2Cl3",
"formula_anonymous": "ABC2D3",
"formation_energy": -0.5145256839053791,
"spacegroup": 14
},
{
"id": "oqmd-676791",
"created_at": "2022-09-04T15:52:20.644477Z",
"updated_at": "2022-09-04T15:52:20.644509Z",
"structure_string": "Sr4 H40 S8 O32\n1.0\n9.974386 -3.947602 0.000000\n9.974386 3.947602 0.000000\n-2.868069 0.000000 9.894359\nH O S Sr\n40 32 8 4\ndirect\n0.810463 0.533462 0.014986 H\n0.375491 0.418155 0.041974 H\n0.245058 0.896910 0.050801 H\n0.885770 0.238167 0.074966 H\n0.406645 0.610240 0.112556 H\n0.593789 0.407010 0.128120 H\n0.385723 0.267203 0.135828 H\n0.262505 0.887363 0.205156 H\n0.787636 0.485162 0.224524 H\n0.907183 0.211763 0.226655 H\n0.788237 0.092817 0.273345 H\n0.514838 0.212363 0.275476 H\n0.112637 0.737495 0.294844 H\n0.732797 0.614277 0.364172 H\n0.592991 0.406211 0.371880 H\n0.389760 0.593355 0.387444 H\n0.761833 0.114230 0.425034 H\n0.103090 0.754942 0.449199 H\n0.581845 0.624509 0.458026 H\n0.466538 0.189537 0.485014 H\n0.533461 0.810462 0.514986 H\n0.418155 0.375491 0.541974 H\n0.896909 0.245058 0.550801 H\n0.238167 0.885770 0.574966 H\n0.610240 0.406646 0.612556 H\n0.407009 0.593788 0.628121 H\n0.267203 0.385723 0.635828 H\n0.887363 0.262505 0.705156 H\n0.485162 0.787637 0.724524 H\n0.211764 0.907183 0.726655 H\n0.092817 0.788236 0.773344 H\n0.212363 0.514838 0.775476 H\n0.737495 0.112637 0.794844 H\n0.614277 0.732797 0.864172 H\n0.406212 0.592991 0.871880 H\n0.593354 0.389760 0.887444 H\n0.114230 0.761833 0.925034 H\n0.754942 0.103091 0.949199 H\n0.624509 0.581845 0.958026 H\n0.189538 0.466539 0.985014 H\n0.323130 0.363476 0.007296 O\n0.666615 0.946514 0.016454 O\n0.044366 0.347114 0.063358 O\n0.459977 0.486644 0.112116 O\n0.335357 0.826696 0.127660 O\n0.821670 0.300498 0.157978 O\n0.890910 0.718757 0.169733 O\n0.416609 0.220779 0.224163 O\n0.779221 0.583391 0.275837 O\n0.281243 0.109090 0.330267 O\n0.699502 0.178330 0.342022 O\n0.173304 0.664643 0.372340 O\n0.513356 0.540023 0.387884 O\n0.652886 0.955634 0.436642 O\n0.053486 0.333385 0.483546 O\n0.636524 0.676870 0.492704 O\n0.363476 0.323130 0.507296 O\n0.946514 0.666615 0.516454 O\n0.347114 0.044366 0.563357 O\n0.486644 0.459977 0.612116 O\n0.826696 0.335357 0.627659 O\n0.300498 0.821670 0.657978 O\n0.718757 0.890910 0.669733 O\n0.220779 0.416609 0.724163 O\n0.583391 0.779221 0.775837 O\n0.109090 0.281242 0.830267 O\n0.178330 0.699502 0.842022 O\n0.664643 0.173304 0.872341 O\n0.540023 0.513356 0.887884 O\n0.955634 0.652886 0.936642 O\n0.333385 0.053486 0.983546 O\n0.676870 0.636524 0.992704 O\n0.865535 0.794720 0.052784 S\n0.976790 0.893189 0.111640 S\n0.106811 0.023211 0.388360 S\n0.205280 0.134465 0.447215 S\n0.794720 0.865535 0.552784 S\n0.893189 0.976789 0.611639 S\n0.023211 0.106811 0.888360 S\n0.134465 0.205280 0.947216 S\n0.548131 0.893619 0.187739 Sr\n0.106381 0.451869 0.312261 Sr\n0.893619 0.548131 0.687739 Sr\n0.451869 0.106381 0.812261 Sr\n",
"nsites": 84,
"nelements": 4,
"elements": [
"H",
"O",
"S",
"Sr"
],
"chemical_system": "H-O-S-Sr",
"density": 2.470626770840589,
"density_atomic": 0.10780579215012366,
"volume": 779.178913532093,
"volume_molar": 5.586101302993016,
"formula_full": "Sr4 H40 S8 O32",
"formula_reduced": "SrH10(SO4)2",
"formula_anonymous": "AB2C8D10",
"formation_energy": -1.416058954138024,
"spacegroup": 15
},
{
"id": "oqmd-687119",
"created_at": "2022-09-04T15:52:20.765953Z",
"updated_at": "2022-09-04T15:52:20.765970Z",
"structure_string": "H38 C12 S4 N10 O20\n1.0\n6.352676 0.000000 0.000000\n0.287171 9.869729 0.000000\n1.669345 1.965527 11.157047\nC H N O S\n12 38 10 20 4\ndirect\n0.088281 0.755483 0.124767 C\n0.550462 0.368001 0.177903 C\n0.441085 0.126808 0.204245 C\n0.878901 0.890220 0.260046 C\n0.796032 0.647452 0.269844 C\n0.246095 0.282520 0.327273 C\n0.753905 0.717480 0.672727 C\n0.203968 0.352548 0.730156 C\n0.121099 0.109780 0.739954 C\n0.558915 0.873192 0.795755 C\n0.449538 0.631999 0.822097 C\n0.911719 0.244517 0.875233 C\n0.141920 0.851390 0.066984 H\n0.081058 0.672179 0.074648 H\n0.630456 0.362017 0.087718 H\n0.540514 0.123360 0.118530 H\n0.489235 0.471658 0.182665 H\n0.192418 0.724423 0.192705 H\n0.930122 0.985061 0.198756 H\n0.302988 0.060038 0.217098 H\n0.810727 0.564535 0.217475 H\n0.658305 0.335880 0.244154 H\n0.535160 0.096982 0.277358 H\n0.630737 0.662205 0.307509 H\n0.719943 0.900970 0.308562 H\n0.992145 0.860370 0.323388 H\n0.192815 0.388821 0.324569 H\n0.896858 0.627002 0.340472 H\n0.110807 0.212776 0.345091 H\n0.353229 0.254510 0.394614 H\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.500000 H\n0.646771 0.745490 0.605386 H\n0.889193 0.787224 0.654909 H\n0.103142 0.372998 0.659528 H\n0.807185 0.611179 0.675431 H\n0.007855 0.139630 0.676612 H\n0.280057 0.099030 0.691438 H\n0.369263 0.337795 0.692491 H\n0.464840 0.903018 0.722642 H\n0.341695 0.664120 0.755846 H\n0.189273 0.435465 0.782525 H\n0.697012 0.939962 0.782902 H\n0.069878 0.014939 0.801244 H\n0.807582 0.275577 0.807295 H\n0.510765 0.528342 0.817335 H\n0.459486 0.876640 0.881470 H\n0.369544 0.637983 0.912282 H\n0.918942 0.327821 0.925352 H\n0.858080 0.148610 0.933016 H\n0.676389 0.698996 0.023245 N\n0.874789 0.776735 0.190056 N\n0.368719 0.270415 0.208236 N\n0.231771 0.606234 0.456679 N\n0.710610 0.100603 0.493095 N\n0.289390 0.899397 0.506905 N\n0.768229 0.393766 0.543321 N\n0.631281 0.729585 0.791764 N\n0.125211 0.223265 0.809944 N\n0.323611 0.301004 0.976755 N\n0.778760 0.952575 0.008382 O\n0.144746 0.462723 0.099991 O\n0.005647 0.224251 0.141746 O\n0.490211 0.842606 0.161931 O\n0.299588 0.589377 0.352348 O\n0.772428 0.129166 0.383387 O\n0.162262 0.972292 0.437889 O\n0.463703 0.863578 0.457061 O\n0.649559 0.435279 0.458255 O\n0.057728 0.660146 0.486118 O\n0.942272 0.339854 0.513882 O\n0.350441 0.564721 0.541745 O\n0.536297 0.136422 0.542939 O\n0.837738 0.027708 0.562111 O\n0.227572 0.870834 0.616613 O\n0.700412 0.410623 0.647652 O\n0.509789 0.157394 0.838069 O\n0.994353 0.775749 0.858254 O\n0.855254 0.537277 0.900009 O\n0.221240 0.047425 0.991618 O\n0.684301 0.831382 0.083380 S\n0.178435 0.318708 0.098015 S\n0.821565 0.681292 0.901985 S\n0.315699 0.168618 0.916620 S\n",
"nsites": 84,
"nelements": 5,
"elements": [
"C",
"H",
"N",
"O",
"S"
],
"chemical_system": "C-H-N-O-S",
"density": 1.8295685426840385,
"density_atomic": 0.12007928393048897,
"volume": 699.5378157703339,
"volume_molar": 5.015137135133212,
"formula_full": "H38 C12 S4 N10 O20",
"formula_reduced": "H19C6S2(NO2)5",
"formula_anonymous": "A2B5C6D10E19",
"formation_energy": -0.4551254925007406,
"spacegroup": 2
},
{
"id": "oqmd-675835",
"created_at": "2022-09-04T15:52:18.853092Z",
"updated_at": "2022-09-04T15:52:18.853123Z",
"structure_string": "Ba12 Al24 S48\n1.0\n12.749512 0.000000 0.000000\n0.000000 12.749512 0.000000\n0.000000 0.000000 12.749512\nAl Ba S\n24 12 48\ndirect\n0.196489 0.356824 0.126432 Al\n0.303511 0.856824 0.126432 Al\n0.626432 0.196489 0.143176 Al\n0.873568 0.696489 0.143176 Al\n0.356824 0.126432 0.196489 Al\n0.143176 0.626432 0.196489 Al\n0.856824 0.126432 0.303511 Al\n0.643176 0.626432 0.303511 Al\n0.126432 0.196489 0.356824 Al\n0.373568 0.696489 0.356824 Al\n0.696489 0.356824 0.373568 Al\n0.803511 0.856824 0.373568 Al\n0.196489 0.143176 0.626432 Al\n0.303511 0.643176 0.626432 Al\n0.626432 0.303511 0.643176 Al\n0.873568 0.803511 0.643176 Al\n0.356824 0.373568 0.696489 Al\n0.143176 0.873568 0.696489 Al\n0.856824 0.373568 0.803511 Al\n0.643176 0.873568 0.803511 Al\n0.126432 0.303511 0.856824 Al\n0.373568 0.803511 0.856824 Al\n0.696489 0.143176 0.873568 Al\n0.803511 0.643176 0.873568 Al\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.873133 0.373133 0.126867 Ba\n0.626867 0.873133 0.126867 Ba\n0.373133 0.373133 0.373133 Ba\n0.126867 0.873133 0.373133 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.873133 0.126867 0.626867 Ba\n0.626867 0.626867 0.626867 Ba\n0.373133 0.126867 0.873133 Ba\n0.126867 0.626867 0.873133 Ba\n0.079149 0.271279 0.025867 S\n0.420851 0.771279 0.025867 S\n0.271279 0.025867 0.079149 S\n0.228721 0.525867 0.079149 S\n0.360910 0.291430 0.128655 S\n0.139090 0.791430 0.128655 S\n0.791430 0.128655 0.139090 S\n0.708570 0.628655 0.139090 S\n0.628655 0.360910 0.208570 S\n0.871345 0.860910 0.208570 S\n0.525867 0.079149 0.228721 S\n0.974133 0.579149 0.228721 S\n0.025867 0.079149 0.271279 S\n0.474133 0.579149 0.271279 S\n0.128655 0.360910 0.291430 S\n0.371345 0.860910 0.291430 S\n0.291430 0.128655 0.360910 S\n0.208570 0.628655 0.360910 S\n0.860910 0.291430 0.371345 S\n0.639090 0.791430 0.371345 S\n0.771279 0.025867 0.420851 S\n0.728721 0.525867 0.420851 S\n0.579149 0.271279 0.474133 S\n0.920851 0.771279 0.474133 S\n0.079149 0.228721 0.525867 S\n0.420851 0.728721 0.525867 S\n0.271279 0.474133 0.579149 S\n0.228721 0.974133 0.579149 S\n0.360910 0.208570 0.628655 S\n0.139090 0.708570 0.628655 S\n0.791430 0.371345 0.639090 S\n0.708570 0.871345 0.639090 S\n0.628655 0.139090 0.708570 S\n0.871345 0.639090 0.708570 S\n0.525867 0.420851 0.728721 S\n0.974133 0.920851 0.728721 S\n0.025867 0.420851 0.771279 S\n0.474133 0.920851 0.771279 S\n0.128655 0.139090 0.791430 S\n0.371345 0.639090 0.791430 S\n0.291430 0.371345 0.860910 S\n0.208570 0.871345 0.860910 S\n0.860910 0.208570 0.871345 S\n0.639090 0.708570 0.871345 S\n0.771279 0.474133 0.920851 S\n0.728721 0.974133 0.920851 S\n0.579149 0.228721 0.974133 S\n0.920851 0.728721 0.974133 S\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Al",
"Ba",
"S"
],
"chemical_system": "Al-Ba-S",
"density": 3.072476601457233,
"density_atomic": 0.04053205281942976,
"volume": 2072.4338926088913,
"volume_molar": 14.857724544149365,
"formula_full": "Ba12 Al24 S48",
"formula_reduced": "Ba(AlS2)2",
"formula_anonymous": "AB2C4",
"formation_energy": -1.635872845745728,
"spacegroup": 205
},
{
"id": "oqmd-689107",
"created_at": "2022-09-04T15:52:20.753926Z",
"updated_at": "2022-09-04T15:52:20.753951Z",
"structure_string": "H24 C12 S12 N4 Cl12 O20\n1.0\n8.968242 0.000000 0.000000\n-4.109640 8.813751 0.000000\n-0.000585 -0.001159 13.647943\nC Cl H N O S\n12 12 24 4 20 12\ndirect\n0.241371 0.057632 0.052947 C\n0.306379 0.613857 0.098951 C\n0.846163 0.339774 0.221915 C\n0.845981 0.840102 0.278356 C\n0.306421 0.113803 0.401159 C\n0.241205 0.557661 0.447013 C\n0.758795 0.442339 0.552987 C\n0.693579 0.886197 0.598841 C\n0.154019 0.159898 0.721644 C\n0.153837 0.660226 0.778085 C\n0.693621 0.386143 0.901049 C\n0.758629 0.942368 0.947053 C\n0.612494 0.390167 0.015923 Cl\n0.126519 0.647173 0.091235 Cl\n0.267560 0.449662 0.165803 Cl\n0.267367 0.949555 0.334312 Cl\n0.126638 0.147200 0.409046 Cl\n0.612226 0.890210 0.484048 Cl\n0.387774 0.109790 0.515952 Cl\n0.873362 0.852800 0.590954 Cl\n0.732633 0.050445 0.665688 Cl\n0.732440 0.550338 0.834197 Cl\n0.873481 0.352827 0.908765 Cl\n0.387506 0.609833 0.984077 Cl\n0.183022 0.136205 0.049832 H\n0.365497 0.109627 0.083598 H\n0.162704 0.954674 0.093008 H\n0.745570 0.329264 0.172659 H\n0.919748 0.285630 0.189578 H\n0.921704 0.457416 0.242797 H\n0.921512 0.957740 0.257466 H\n0.919572 0.786036 0.310767 H\n0.745317 0.829589 0.327549 H\n0.162796 0.454712 0.406907 H\n0.365336 0.609902 0.416390 H\n0.182665 0.636093 0.450195 H\n0.817335 0.363907 0.549805 H\n0.634664 0.390098 0.583610 H\n0.837204 0.545288 0.593093 H\n0.254683 0.170411 0.672451 H\n0.080428 0.213964 0.689233 H\n0.078488 0.042260 0.742534 H\n0.078296 0.542584 0.757203 H\n0.080252 0.714370 0.810422 H\n0.254430 0.670736 0.827341 H\n0.837296 0.045326 0.906992 H\n0.634503 0.890373 0.916402 H\n0.816978 0.863795 0.950168 H\n0.643803 0.830854 0.128178 N\n0.643785 0.330737 0.371941 N\n0.356215 0.669263 0.628059 N\n0.356197 0.169146 0.871822 N\n0.635055 0.074480 0.070561 O\n0.881419 0.761097 0.098307 O\n0.906824 0.076517 0.109622 O\n0.641195 0.586842 0.195637 O\n0.437149 0.242482 0.225147 O\n0.437107 0.742674 0.274941 O\n0.641107 0.086652 0.304580 O\n0.906806 0.576532 0.390384 O\n0.881269 0.260855 0.402010 O\n0.634954 0.574381 0.429529 O\n0.365046 0.425619 0.570471 O\n0.118731 0.739145 0.597990 O\n0.093194 0.423468 0.609616 O\n0.358893 0.913348 0.695420 O\n0.562893 0.257326 0.725059 O\n0.562851 0.757518 0.774853 O\n0.358805 0.413158 0.804363 O\n0.093176 0.923483 0.890378 O\n0.118581 0.238903 0.901693 O\n0.364945 0.925520 0.929439 O\n0.745262 0.001934 0.066565 S\n0.757104 0.738274 0.171590 S\n0.449010 0.797045 0.173575 S\n0.449038 0.296921 0.326476 S\n0.757092 0.238065 0.328647 S\n0.745225 0.501820 0.433529 S\n0.254775 0.498180 0.566471 S\n0.242908 0.761935 0.671353 S\n0.550962 0.703079 0.673524 S\n0.550990 0.202955 0.826425 S\n0.242896 0.261726 0.828410 S\n0.254738 0.998066 0.933435 S\n",
"nsites": 84,
"nelements": 6,
"elements": [
"C",
"Cl",
"H",
"N",
"O",
"S"
],
"chemical_system": "C-Cl-H-N-O-S",
"density": 2.0850129914988136,
"density_atomic": 0.07786530521759433,
"volume": 1078.7859851735286,
"volume_molar": 7.734048872178884,
"formula_full": "H24 C12 S12 N4 Cl12 O20",
"formula_reduced": "H6C3S3NCl3O5",
"formula_anonymous": "AB3C3D3E5F6",
"formation_energy": -0.5877263160352273,
"spacegroup": 14
}
]
}