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{
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"results": [
{
"id": "jvasp-42668",
"created_at": "2022-09-04T14:36:08.316266Z",
"updated_at": "2022-09-04T14:36:08.316277Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n0.000000 7.994232 0.007449\n7.818407 0.000000 0.000000\n0.000000 -4.648660 -16.183599\nSr Ca I\n4 4 16\ndirect\n0.278451 0.054950 0.842525 Sr\n0.278451 0.445050 0.342525 Sr\n0.721549 0.554951 0.657475 Sr\n0.721549 0.945050 0.157475 Sr\n0.198541 0.337393 0.595863 Ca\n0.198541 0.162607 0.095863 Ca\n0.801459 0.837393 0.904137 Ca\n0.801459 0.662607 0.404137 Ca\n0.948181 0.295559 0.419062 I\n0.948181 0.204441 0.919062 I\n0.537062 0.604638 0.233274 I\n0.509861 0.747538 0.480670 I\n0.537062 0.895362 0.733274 I\n0.490139 0.247538 0.019330 I\n0.509861 0.752462 0.980670 I\n0.051819 0.795559 0.080938 I\n0.490139 0.252462 0.519330 I\n0.462938 0.395362 0.766726 I\n0.047723 0.676173 0.819737 I\n0.051819 0.704441 0.580938 I\n0.952276 0.323827 0.180263 I\n0.952277 0.176173 0.680263 I\n0.462938 0.104638 0.266726 I\n0.047723 0.823827 0.319737 I\n",
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{
"id": "jvasp-101374",
"created_at": "2022-09-04T14:36:32.017805Z",
"updated_at": "2022-09-04T14:36:32.017827Z",
"structure_string": "Al4 Te4 Cl28\n1.0\n6.381655 -0.023744 -0.752371\n-1.127175 8.194025 -0.455226\n0.132808 0.069729 19.340826\nAl Te Cl\n4 4 28\ndirect\n0.307884 0.098354 0.396503 Al\n0.709723 0.334589 0.877226 Al\n0.692117 0.901647 0.603497 Al\n0.290278 0.665412 0.122774 Al\n0.714863 0.274899 0.108893 Te\n0.253060 0.281999 0.619801 Te\n0.285137 0.725102 0.891107 Te\n0.746941 0.718002 0.380199 Te\n0.613700 0.049980 0.367980 Cl\n0.134190 0.966874 0.878733 Cl\n0.381725 0.147528 0.056160 Cl\n0.661219 0.130760 0.804137 Cl\n0.117092 0.163020 0.309053 Cl\n0.624303 0.291116 0.222674 Cl\n0.865408 0.740441 0.270033 Cl\n0.093866 0.715211 0.029033 Cl\n0.829666 0.113553 0.553218 Cl\n0.860847 0.550011 0.832395 Cl\n0.405695 0.587532 0.338063 Cl\n0.112703 0.526114 0.598807 Cl\n0.627227 0.696491 0.524856 Cl\n0.170335 0.886448 0.446782 Cl\n0.139154 0.449990 0.167605 Cl\n0.411185 0.392992 0.909157 Cl\n0.386300 0.950021 0.632020 Cl\n0.882909 0.836981 0.690947 Cl\n0.906134 0.284790 0.970967 Cl\n0.375697 0.708885 0.777326 Cl\n0.588816 0.607009 0.090843 Cl\n0.865811 0.033127 0.121267 Cl\n0.134593 0.259560 0.729967 Cl\n0.338781 0.869241 0.195863 Cl\n0.618275 0.852473 0.943840 Cl\n0.594306 0.412469 0.661937 Cl\n0.887298 0.473887 0.401193 Cl\n0.372774 0.303510 0.475144 Cl\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Al-Cl-Te",
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"density_atomic": 0.03557579717300393,
"volume": 1011.9239162774958,
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"formula_full": "Al4 Te4 Cl28",
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"spacegroup": 2
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{
"id": "jvasp-88221",
"created_at": "2022-09-04T14:36:11.960896Z",
"updated_at": "2022-09-04T14:36:11.960907Z",
"structure_string": "P16 S12 I8\n1.0\n6.619154 0.000000 0.000000\n0.000000 9.334018 0.000000\n0.000000 0.000000 16.379173\nP S I\n16 12 8\ndirect\n0.454910 0.491162 0.353800 P\n0.045090 0.991162 0.146200 P\n0.199335 0.873219 0.250000 P\n0.699335 0.626781 0.750000 P\n0.741199 0.750645 0.250000 P\n0.454910 0.491162 0.146200 P\n0.241199 0.749356 0.750000 P\n0.758800 0.250645 0.250000 P\n0.954910 0.008838 0.853800 P\n0.545089 0.508839 0.646200 P\n0.258801 0.249355 0.750000 P\n0.954910 0.008838 0.646200 P\n0.300665 0.373219 0.250000 P\n0.800664 0.126781 0.750000 P\n0.045090 0.991162 0.353800 P\n0.545089 0.508839 0.853800 P\n0.250764 0.606573 0.646864 S\n0.249236 0.106572 0.646864 S\n0.456729 0.175098 0.250000 S\n0.956729 0.324902 0.750000 S\n0.749235 0.393428 0.353136 S\n0.043270 0.675098 0.250000 S\n0.749235 0.393428 0.146864 S\n0.250764 0.606573 0.853136 S\n0.543270 0.824902 0.750000 S\n0.249236 0.106572 0.853136 S\n0.750764 0.893428 0.146864 S\n0.750764 0.893428 0.353136 S\n0.230375 0.851732 0.462583 I\n0.730375 0.648269 0.962583 I\n0.269624 0.351732 0.037417 I\n0.269624 0.351732 0.462583 I\n0.769624 0.148269 0.962583 I\n0.769624 0.148269 0.537417 I\n0.230375 0.851732 0.037417 I\n0.730375 0.648269 0.537417 I\n",
"nsites": 36,
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"elements": [
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"density": 3.110511279578635,
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"formula_full": "P16 S12 I8",
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{
"id": "jvasp-88181",
"created_at": "2022-09-04T14:35:45.853120Z",
"updated_at": "2022-09-04T14:35:45.853139Z",
"structure_string": "Pr16 Te12 N8\n1.0\n7.446863 0.000000 0.000000\n-0.000000 11.476020 0.000000\n0.000000 0.000000 11.841514\nPr Te N\n16 12 8\ndirect\n0.852708 0.610225 0.550412 Pr\n0.647291 0.110225 0.449587 Pr\n0.852708 0.610225 0.949587 Pr\n0.908001 0.339447 0.750000 Pr\n0.352708 0.889775 0.949587 Pr\n0.647291 0.110225 0.050412 Pr\n0.591998 0.839447 0.250000 Pr\n0.726474 0.469751 0.250000 Pr\n0.352708 0.889775 0.550412 Pr\n0.147292 0.389775 0.050412 Pr\n0.408001 0.160553 0.750000 Pr\n0.273525 0.530249 0.750000 Pr\n0.226475 0.030249 0.250000 Pr\n0.091999 0.660553 0.250000 Pr\n0.147292 0.389775 0.449587 Pr\n0.773525 0.969751 0.750000 Pr\n0.434110 0.635154 0.421407 Te\n0.434110 0.635154 0.078593 Te\n0.065889 0.135154 0.578593 Te\n0.934110 0.864846 0.421407 Te\n0.934110 0.864846 0.078593 Te\n0.565889 0.364846 0.921407 Te\n0.081553 0.772909 0.750000 Te\n0.418447 0.272909 0.250000 Te\n0.065889 0.135154 0.921407 Te\n0.565889 0.364846 0.578593 Te\n0.918447 0.227091 0.250000 Te\n0.581553 0.727091 0.750000 Te\n0.553306 0.033392 0.621893 N\n0.053306 0.466608 0.621893 N\n0.553306 0.033392 0.878106 N\n0.446693 0.966608 0.378106 N\n0.946693 0.533392 0.378106 N\n0.946693 0.533392 0.121894 N\n0.446693 0.966608 0.121894 N\n0.053306 0.466608 0.878106 N\n",
"nsites": 36,
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"elements": [
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"N"
],
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"density": 6.395788314888894,
"density_atomic": 0.035573828526894405,
"volume": 1011.9799158750484,
"volume_molar": 16.928570832479167,
"formula_full": "Pr16 Te12 N8",
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"spacegroup": 62
},
{
"id": "jvasp-87978",
"created_at": "2022-09-04T14:35:51.711218Z",
"updated_at": "2022-09-04T14:35:51.711234Z",
"structure_string": "Hg12 Te8 I8\n1.0\n8.624853 0.000391 1.270532\n3.030121 8.075051 1.270532\n0.002744 0.001901 14.613257\nHg Te I\n12 8 8\ndirect\n0.676780 0.323219 0.750000 Hg\n0.500000 -0.000000 -0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.248211 0.694995 0.983815 Hg\n0.305005 0.751789 0.516185 Hg\n0.751789 0.305005 0.016185 Hg\n0.694994 0.248211 0.483815 Hg\n0.890072 0.863827 0.674547 Hg\n0.136172 0.109928 0.825453 Hg\n0.109928 0.136172 0.325453 Hg\n0.863827 0.890072 0.174547 Hg\n0.323219 0.676781 0.250000 Hg\n0.119105 0.592609 0.154989 Te\n0.141691 0.571246 0.635867 Te\n0.428753 0.858308 0.864134 Te\n0.858308 0.428754 0.364133 Te\n0.571246 0.141692 0.135867 Te\n0.592608 0.119105 0.654989 Te\n0.880894 0.407391 0.845011 Te\n0.407391 0.880894 0.345011 Te\n0.346628 0.388486 0.881751 I\n0.092889 0.129298 0.112583 I\n0.870701 0.907111 0.387417 I\n0.611513 0.653371 0.618249 I\n0.653371 0.611513 0.118249 I\n0.388486 0.346629 0.381751 I\n0.907110 0.870701 0.887417 I\n0.129298 0.092889 0.612583 I\n",
"nsites": 28,
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"elements": [
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"Te",
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],
"chemical_system": "Hg-I-Te",
"density": 7.249664276187882,
"density_atomic": 0.027513079357017755,
"volume": 1017.6977879016674,
"volume_molar": 21.88828332101595,
"formula_full": "Hg12 Te8 I8",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 15
},
{
"id": "jvasp-22866",
"created_at": "2022-09-04T14:37:32.393382Z",
"updated_at": "2022-09-04T14:37:32.393401Z",
"structure_string": "Rb12 Ta4 S16\n1.0\n9.595489 0.000000 0.000000\n-0.000000 9.649068 0.000000\n0.000000 0.000000 10.994440\nRb Ta S\n12 4 16\ndirect\n0.051209 0.290181 0.542266 Rb\n0.857747 0.916068 0.750000 Rb\n0.142253 0.083932 0.250000 Rb\n0.642253 0.416068 0.250000 Rb\n0.948791 0.709819 0.457734 Rb\n0.448791 0.790181 0.042266 Rb\n0.551210 0.209819 0.542266 Rb\n0.051209 0.290181 0.957734 Rb\n0.948791 0.709819 0.042266 Rb\n0.551210 0.209819 0.957734 Rb\n0.448791 0.790181 0.457734 Rb\n0.357747 0.583932 0.750000 Rb\n0.217690 0.515179 0.250000 Ta\n0.717690 0.984821 0.250000 Ta\n0.282310 0.015179 0.750000 Ta\n0.782310 0.484821 0.750000 Ta\n0.833010 0.050583 0.422226 S\n0.166990 0.949417 0.922226 S\n0.166990 0.949417 0.577774 S\n0.666990 0.550583 0.922226 S\n0.333010 0.449417 0.422226 S\n0.833010 0.050583 0.077774 S\n-0.002078 0.421283 0.250000 S\n0.497922 0.078717 0.250000 S\n0.002078 0.578718 0.750000 S\n0.699302 0.748946 0.250000 S\n0.199302 0.751054 0.250000 S\n0.800698 0.248946 0.750000 S\n0.300698 0.251054 0.750000 S\n0.333010 0.449417 0.077774 S\n0.502078 0.921283 0.750000 S\n0.666990 0.550583 0.577774 S\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.6906389286007806,
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"volume": 1017.9479977530225,
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"spacegroup": 62
},
{
"id": "jvasp-20913",
"created_at": "2022-09-04T14:38:36.595217Z",
"updated_at": "2022-09-04T14:38:36.595243Z",
"structure_string": "Rb12 Nb4 S16\n1.0\n9.599277 0.000000 0.000000\n-0.000000 9.657139 0.000000\n0.000000 0.000000 10.990389\nRb Nb S\n12 4 16\ndirect\n0.051258 0.290824 0.542538 Rb\n0.858301 0.915465 0.750000 Rb\n0.141699 0.084535 0.250000 Rb\n0.641699 0.415465 0.250000 Rb\n0.948742 0.709176 0.457462 Rb\n0.448742 0.790825 0.042538 Rb\n0.551259 0.209176 0.542538 Rb\n0.051258 0.290824 0.957462 Rb\n0.948742 0.709176 0.042538 Rb\n0.551259 0.209176 0.957462 Rb\n0.448742 0.790825 0.457462 Rb\n0.358301 0.584535 0.750000 Rb\n0.217865 0.515394 0.250000 Nb\n0.717865 0.984606 0.250000 Nb\n0.282135 0.015394 0.750000 Nb\n0.782135 0.484606 0.750000 Nb\n0.833498 0.050243 0.423214 S\n0.166502 0.949757 0.923214 S\n0.166502 0.949757 0.576786 S\n0.666503 0.550243 0.923214 S\n0.333498 0.449757 0.423214 S\n0.833498 0.050243 0.076786 S\n0.997035 0.421070 0.250000 S\n0.497035 0.078930 0.250000 S\n0.002965 0.578930 0.750000 S\n0.699121 0.747843 0.250000 S\n0.199121 0.752157 0.250000 S\n0.800879 0.247843 0.750000 S\n0.300879 0.252157 0.750000 S\n0.333498 0.449757 0.076786 S\n0.502965 0.921070 0.750000 S\n0.666503 0.550243 0.576786 S\n",
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"elements": [
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],
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"density": 3.113478387405185,
"density_atomic": 0.031408696100748035,
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"volume_molar": 19.173482212324554,
"formula_full": "Rb12 Nb4 S16",
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"spacegroup": 62
},
{
"id": "jvasp-81240",
"created_at": "2022-09-04T14:37:17.798409Z",
"updated_at": "2022-09-04T14:37:17.798429Z",
"structure_string": "Li2 Mg1 Ga1\n1.0\n-9.969821 -0.000000 -5.756079\n-9.817514 -0.082601 5.492276\n-6.556840 9.139978 -0.155378\nLi Mg Ga\n2 1 1\ndirect\n0.736978 -0.000000 -0.000000 Li\n0.263022 -0.000000 -0.000000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 -0.000000 Ga\n",
"nsites": 4,
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"elements": [
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"Mg",
"Ga"
],
"chemical_system": "Ga-Li-Mg",
"density": 0.1756802455393294,
"density_atomic": 0.0039216797989243485,
"volume": 1019.971085119477,
"volume_molar": 153.56023614298581,
"formula_full": "Li2 Mg1 Ga1",
"formula_reduced": "Li2MgGa",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5370842343750001,
"spacegroup": 71
},
{
"id": "jvasp-76930",
"created_at": "2022-09-04T14:38:11.900611Z",
"updated_at": "2022-09-04T14:38:11.900642Z",
"structure_string": "Li2 Mg1 Ga1\n1.0\n-9.969821 -0.000000 -5.756079\n-9.817514 -0.082601 5.492276\n-6.556840 9.139978 -0.155378\nLi Mg Ga\n2 1 1\ndirect\n0.736978 -0.000000 -0.000000 Li\n0.263022 -0.000000 -0.000000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 -0.000000 Ga\n",
"nsites": 4,
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],
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"volume": 1019.971085119477,
"volume_molar": 153.56023614298581,
"formula_full": "Li2 Mg1 Ga1",
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"spacegroup": 71
},
{
"id": "jvasp-98891",
"created_at": "2022-09-04T14:35:53.439341Z",
"updated_at": "2022-09-04T14:35:53.439369Z",
"structure_string": "P10 Br20 N10\n1.0\n8.605465 0.058442 -3.605376\n-1.505949 10.047604 -2.006667\n-0.024956 -0.021976 11.820495\nP Br N\n10 20 10\ndirect\n0.614556 0.314538 0.407573 P\n0.354143 0.521231 0.754698 P\n0.166769 0.706593 0.831932 P\n0.833230 0.293406 0.168067 P\n0.385443 0.685461 0.592426 P\n0.691167 0.040241 0.336665 P\n0.192837 0.995139 0.861049 P\n0.308832 0.959758 0.663334 P\n0.807162 0.004860 0.138950 P\n0.645856 0.478768 0.245301 P\n0.039417 0.947206 0.152940 Br\n0.537568 0.094952 0.745131 Br\n0.410780 0.520499 0.126676 Br\n0.973163 0.384760 0.079303 Br\n0.007709 0.330977 0.369953 Br\n0.635102 0.852997 0.978854 Br\n0.806939 0.008170 0.528428 Br\n0.364897 0.147002 0.021145 Br\n0.363048 0.278233 0.372385 Br\n0.262209 0.645692 0.384349 Br\n0.200824 0.328759 0.701679 Br\n0.193060 0.991829 0.471571 Br\n0.737790 0.354307 0.615650 Br\n0.462430 0.905047 0.254868 Br\n0.799175 0.671240 0.298320 Br\n0.636951 0.721766 0.627614 Br\n0.589219 0.479499 0.873324 Br\n0.960582 0.052793 0.847059 Br\n0.026835 0.615239 0.920696 Br\n0.992290 0.669022 0.630046 Br\n0.337965 0.810949 0.662367 N\n0.201469 0.011827 0.733499 N\n0.350731 0.549874 0.626998 N\n0.313186 0.630827 0.847240 N\n0.786200 0.141613 0.098211 N\n0.213798 0.858386 0.901789 N\n0.649267 0.450125 0.373001 N\n0.662033 0.189050 0.337632 N\n0.798530 0.988172 0.266500 N\n0.686813 0.369172 0.152759 N\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Br-N-P",
"density": 3.3283952356319064,
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"volume": 1021.6912880401002,
"volume_molar": 15.38192187460797,
"formula_full": "P10 Br20 N10",
"formula_reduced": "PBr2N",
"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-98812",
"created_at": "2022-09-04T14:35:53.023437Z",
"updated_at": "2022-09-04T14:35:53.023457Z",
"structure_string": "Fe4 Se8 N4 Cl24\n1.0\n9.508113 0.124086 0.000000\n-3.790954 9.377265 0.000000\n0.000000 0.000000 11.402775\nFe Se N Cl\n4 8 4 24\ndirect\n0.328000 0.011930 0.806252 Fe\n0.328000 0.511929 0.693748 Fe\n0.672000 0.488071 0.306252 Fe\n0.672000 0.988070 0.193748 Fe\n0.719571 0.368562 0.677656 Se\n0.280429 0.631438 0.322344 Se\n0.779606 0.445211 0.959371 Se\n0.719571 0.868561 0.822344 Se\n0.779606 0.945210 0.540630 Se\n0.220394 0.054790 0.459370 Se\n0.280429 0.131438 0.177656 Se\n0.220394 0.554789 0.040630 Se\n0.719439 0.858162 0.671357 N\n0.719439 0.358163 0.828644 N\n0.280561 0.641837 0.171357 N\n0.280561 0.141838 0.328644 N\n0.879271 0.081675 0.874773 Cl\n0.367387 0.350119 0.583514 Cl\n0.508543 0.572283 0.830242 Cl\n0.667440 0.302380 0.407596 Cl\n0.508542 0.072284 0.669759 Cl\n0.491458 0.427716 0.169758 Cl\n0.111118 0.424661 0.786194 Cl\n0.491458 0.927716 0.330242 Cl\n0.931965 0.166343 0.582254 Cl\n0.120729 0.918325 0.125228 Cl\n0.931965 0.666343 0.917746 Cl\n0.632613 0.149881 0.083514 Cl\n0.120729 0.418325 0.374773 Cl\n0.068035 0.333657 0.082254 Cl\n0.888882 0.575339 0.213806 Cl\n0.367387 0.850119 0.916486 Cl\n0.888882 0.075340 0.286194 Cl\n0.068035 0.833657 0.417746 Cl\n0.879271 0.581675 0.625228 Cl\n0.632613 0.649881 0.416486 Cl\n0.332560 0.697620 0.592404 Cl\n0.332560 0.197621 0.907597 Cl\n0.667440 0.802379 0.092404 Cl\n0.111118 0.924660 0.713807 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Fe",
"Se",
"N",
"Cl"
],
"chemical_system": "Cl-Fe-N-Se",
"density": 2.8627173794190846,
"density_atomic": 0.0391375485531619,
"volume": 1022.0364197227785,
"volume_molar": 15.38711795354253,
"formula_full": "Fe4 Se8 N4 Cl24",
"formula_reduced": "FeSe2NCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.4030609888333332,
"spacegroup": 14
},
{
"id": "jvasp-112603",
"created_at": "2022-09-04T14:38:42.422401Z",
"updated_at": "2022-09-04T14:38:42.422426Z",
"structure_string": "Ca12 Sb4 I12\n1.0\n10.362414 -0.000000 -3.663667\n-5.181207 8.974114 -3.663667\n-0.000000 -0.000000 10.991000\nCa Sb I\n12 4 12\ndirect\n0.484525 0.492262 0.242262 Ca\n0.750000 0.242263 0.257737 Ca\n0.750000 0.007737 0.492262 Ca\n0.242262 0.484525 0.492262 Ca\n0.257737 0.750000 0.242262 Ca\n0.015475 0.257737 0.007737 Ca\n0.007737 0.015475 0.257737 Ca\n0.492262 0.750000 0.007737 Ca\n0.492262 0.242263 0.484525 Ca\n0.007737 0.492262 0.750000 Ca\n0.257737 0.007737 0.015475 Ca\n0.242262 0.257737 0.750000 Ca\n0.250000 0.500000 -0.000000 Sb\n-0.000000 0.250000 0.500000 Sb\n0.500000 0.000000 0.250000 Sb\n0.250000 0.250000 0.250000 Sb\n0.250000 0.753853 0.746146 I\n0.507707 0.503853 0.753853 I\n0.992292 0.746147 0.996146 I\n0.746146 0.250000 0.753853 I\n0.996146 0.992292 0.746146 I\n0.249999 0.996146 0.503852 I\n0.753853 0.507707 0.503852 I\n0.503853 0.250000 0.996147 I\n0.753852 0.746147 0.249999 I\n0.746146 0.996146 0.992292 I\n0.996146 0.503853 0.249999 I\n0.503853 0.753853 0.507707 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"I"
],
"chemical_system": "Ca-I-Sb",
"density": 4.046722212107735,
"density_atomic": 0.027394810590815288,
"volume": 1022.0913887021951,
"volume_molar": 21.982779329816047,
"formula_full": "Ca12 Sb4 I12",
"formula_reduced": "Ca3SbI3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.0,
"spacegroup": 214
}
]
}