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{
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"results": [
{
"id": "jvasp-10193",
"created_at": "2022-09-04T14:37:52.673439Z",
"updated_at": "2022-09-04T14:37:52.673457Z",
"structure_string": "Na8 Sb8\n1.0\n0.000000 6.778418 -0.023924\n6.357386 0.000000 0.000000\n0.000000 -5.720148 -11.071818\nNa Sb\n8 8\ndirect\n0.232318 0.164014 0.541947 Na\n0.767682 0.664014 0.958053 Na\n0.767682 0.835987 0.458053 Na\n0.232318 0.335986 0.041947 Na\n0.230840 0.903442 0.825750 Na\n0.769160 0.403441 0.674250 Na\n0.769160 0.096559 0.174250 Na\n0.230840 0.596559 0.325750 Na\n0.288306 0.663081 0.601535 Sb\n0.711694 0.163081 0.898465 Sb\n0.711694 0.336920 0.398465 Sb\n0.288306 0.836920 0.101535 Sb\n0.303482 0.406079 0.798045 Sb\n0.696518 0.906079 0.701955 Sb\n0.696518 0.593922 0.201954 Sb\n0.303482 0.093921 0.298045 Sb\n",
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{
"id": "jvasp-33370",
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"updated_at": "2022-09-04T14:37:52.832525Z",
"structure_string": "Cu2 Si2 H16 O8 F12\n1.0\n6.566126 0.069512 0.000000\n-2.169442 5.883782 0.000000\n0.000000 0.000000 9.311457\nCu Si H O F\n2 2 16 8 12\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Si\n0.500000 -0.000000 0.500000 Si\n0.245001 0.295121 0.599394 H\n0.245001 0.795121 0.900607 H\n0.755000 0.704878 0.400606 H\n0.319739 0.558546 0.654307 H\n0.680261 0.941453 0.154306 H\n0.680261 0.441453 0.345694 H\n0.319739 0.058546 0.845694 H\n0.755000 0.204878 0.099394 H\n0.964077 0.213252 0.288645 H\n0.964077 0.713252 0.211355 H\n0.035924 0.786747 0.711356 H\n0.201664 0.894149 0.213662 H\n0.798336 0.605850 0.713662 H\n0.798336 0.105850 0.786339 H\n0.201664 0.394149 0.286339 H\n0.035923 0.286747 0.788645 H\n0.192536 0.418670 0.636097 O\n0.807464 0.081329 0.136097 O\n0.192536 0.918670 0.863903 O\n0.807464 0.581329 0.363903 O\n0.919821 0.684117 0.649726 O\n0.919821 0.184117 0.850274 O\n0.080180 0.315882 0.350274 O\n0.080180 0.815882 0.149726 O\n0.686415 0.213889 0.593165 F\n0.707092 0.930111 0.424075 F\n0.292908 0.569888 0.924075 F\n0.292908 0.069888 0.575925 F\n0.707092 0.430111 0.075925 F\n0.509912 0.181114 0.358706 F\n0.490088 0.318885 0.858706 F\n0.490088 0.818885 0.641295 F\n0.509912 0.681114 0.141294 F\n0.313586 0.786110 0.406835 F\n0.686415 0.713889 0.906835 F\n0.313586 0.286110 0.093165 F\n",
"nsites": 40,
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"elements": [
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"H",
"O",
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],
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"density_atomic": 0.11076043239267647,
"volume": 361.1397963686969,
"volume_molar": 5.437086719425074,
"formula_full": "Cu2 Si2 H16 O8 F12",
"formula_reduced": "CuSiH8(O2F3)2",
"formula_anonymous": "ABC4D6E8",
"energy_above_hull": 1.94135423725,
"spacegroup": 14
},
{
"id": "jvasp-22282",
"created_at": "2022-09-04T14:37:54.109514Z",
"updated_at": "2022-09-04T14:37:54.109531Z",
"structure_string": "Al18 Co4\n1.0\n0.000000 6.225871 -0.011690\n6.304204 0.000000 0.000000\n0.000000 -0.715442 -8.549376\nAl Co\n18 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.216982 0.883577 0.545368 Al\n0.783018 0.383577 0.954633 Al\n0.783018 0.116422 0.454632 Al\n0.216982 0.616422 0.045368 Al\n0.390007 0.309624 0.497132 Al\n0.609993 0.809624 0.002868 Al\n0.609993 0.690375 0.502868 Al\n0.087729 0.208013 0.727731 Al\n0.390008 0.190376 0.997132 Al\n0.912271 0.791987 0.272269 Al\n0.087729 0.291987 0.227731 Al\n0.405022 0.530227 0.769457 Al\n0.594978 0.030227 0.730544 Al\n0.594978 0.469772 0.230544 Al\n0.405022 0.969772 0.269457 Al\n0.000000 0.500000 0.500000 Al\n0.912271 0.708013 0.772269 Al\n0.736486 0.379931 0.666426 Co\n0.263514 0.620069 0.333575 Co\n0.736486 0.120069 0.166426 Co\n0.263514 0.879930 0.833575 Co\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Al",
"Co"
],
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"density": 3.5693775924408806,
"density_atomic": 0.06555255936232142,
"volume": 335.6085592082199,
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"formula_full": "Al18 Co4",
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{
"id": "jvasp-24935",
"created_at": "2022-09-04T14:37:54.313257Z",
"updated_at": "2022-09-04T14:37:54.313281Z",
"structure_string": "Ca4 Se4 O12\n1.0\n0.000000 6.407989 0.008098\n6.820652 0.000000 0.000000\n0.000000 -4.889954 -6.568295\nCa Se O\n4 4 12\ndirect\n0.148360 0.126499 0.875221 Ca\n0.148360 0.373501 0.375221 Ca\n0.851641 0.626499 0.624779 Ca\n0.851641 0.873501 0.124779 Ca\n0.357381 0.662539 0.095517 Se\n0.357381 0.837460 0.595518 Se\n0.642620 0.162539 0.404483 Se\n0.642620 0.337460 0.904483 Se\n0.081825 0.687779 0.478457 O\n0.786404 0.529954 0.073142 O\n0.918176 0.187779 0.021543 O\n0.213596 0.029954 0.426858 O\n0.598276 0.419444 0.686227 O\n0.598275 0.080556 0.186226 O\n0.401726 0.919443 0.813774 O\n0.918176 0.312221 0.521543 O\n0.081825 0.812220 0.978458 O\n0.401725 0.580556 0.313774 O\n0.786405 0.970045 0.573143 O\n0.213597 0.470045 0.926858 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.06973302147455093,
"volume": 286.80816601786,
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"formula_full": "Ca4 Se4 O12",
"formula_reduced": "CaSeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-56686",
"created_at": "2022-09-04T14:37:54.441162Z",
"updated_at": "2022-09-04T14:37:54.441179Z",
"structure_string": "Tb4 Mo4 O16 F4\n1.0\n0.000000 5.235182 0.002834\n12.351005 0.000000 0.000000\n0.000000 -2.622575 -6.174311\nTb Mo O F\n4 4 16 4\ndirect\n0.638780 0.551344 0.299900 Tb\n0.361220 0.448657 0.700100 Tb\n0.638781 0.948657 0.799900 Tb\n0.361220 0.051343 0.200100 Tb\n0.076504 0.143830 0.628894 Mo\n0.076503 0.356170 0.128894 Mo\n0.923497 0.856171 0.371106 Mo\n0.923497 0.643830 0.871106 Mo\n0.306440 0.434173 0.038311 O\n0.238340 0.654297 0.092491 O\n0.189756 0.276953 0.706194 O\n0.693560 0.934173 0.461690 O\n0.995129 0.930559 0.164342 O\n0.995130 0.569441 0.664342 O\n0.238340 0.845704 0.592491 O\n0.693560 0.565827 0.961690 O\n0.810245 0.723048 0.293806 O\n0.761660 0.154297 0.407510 O\n0.189755 0.223048 0.206195 O\n0.810245 0.776953 0.793806 O\n0.306441 0.065827 0.538311 O\n0.761661 0.345704 0.907509 O\n0.004871 0.430559 0.335659 O\n0.004871 0.069441 0.835659 O\n0.451652 0.900276 0.036116 F\n0.548348 0.400276 0.463884 F\n0.548349 0.099724 0.963884 F\n0.451653 0.599724 0.536116 F\n",
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],
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"density_atomic": 0.07015123478954798,
"volume": 399.13766427632146,
"volume_molar": 8.58451141746297,
"formula_full": "Tb4 Mo4 O16 F4",
"formula_reduced": "TbMoO4F",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "jvasp-35209",
"created_at": "2022-09-04T14:37:58.369210Z",
"updated_at": "2022-09-04T14:37:58.369219Z",
"structure_string": "Zn8 Si4 O16\n1.0\n0.000000 5.553072 0.056220\n7.785015 0.000000 0.000000\n0.000000 -4.786520 -7.838373\nZn Si O\n8 4 16\ndirect\n0.238021 0.876983 0.098203 Zn\n0.238021 0.623018 0.598203 Zn\n0.761978 0.123017 0.901797 Zn\n0.761979 0.376983 0.401797 Zn\n0.867669 0.500968 0.810172 Zn\n0.867669 -0.000968 0.310172 Zn\n0.132330 0.499033 0.189828 Zn\n0.132330 0.000968 0.689828 Zn\n0.621890 0.746669 0.462215 Si\n0.621890 0.753332 0.962215 Si\n0.378109 0.253331 0.537784 Si\n0.378110 0.246669 0.037785 Si\n0.387436 0.344077 0.377868 O\n0.387435 0.155923 0.877868 O\n0.828331 0.629615 0.422481 O\n0.828330 0.870386 0.922481 O\n0.171669 0.370386 0.577519 O\n0.171669 0.129615 0.077519 O\n0.291854 0.736904 0.293370 O\n0.245537 0.057005 0.506950 O\n0.708145 0.263096 0.706630 O\n0.708145 0.236904 0.206630 O\n0.754462 0.942996 0.493050 O\n0.754462 0.557005 0.993049 O\n0.612564 0.844077 0.122131 O\n0.245537 0.442995 0.006950 O\n0.291854 0.763097 0.793369 O\n0.612564 0.655924 0.622131 O\n",
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"density_atomic": 0.08314432818127422,
"volume": 336.76380112126714,
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{
"id": "jvasp-32877",
"created_at": "2022-09-04T14:37:55.833085Z",
"updated_at": "2022-09-04T14:37:55.833104Z",
"structure_string": "Ni4 H16 C8 S16 N8\n1.0\n7.032317 0.041532 0.000000\n0.006073 8.448827 0.000000\n0.000000 0.000000 12.732671\nNi H C S N\n4 16 8 16 8\ndirect\n0.861224 0.975495 0.873391 Ni\n0.638776 0.524505 0.373391 Ni\n0.138776 0.024505 0.126609 Ni\n0.361224 0.475495 0.626608 Ni\n0.514194 0.883351 0.853347 H\n0.309650 0.446884 0.912742 H\n0.014194 0.383351 0.646653 H\n0.190350 0.053116 0.412742 H\n0.682876 0.042878 0.487584 H\n0.866224 0.484305 0.736120 H\n0.633777 0.015695 0.236120 H\n0.182875 0.542879 0.012416 H\n0.809651 0.946884 0.587258 H\n0.985806 0.616649 0.353347 H\n0.485806 0.116649 0.146653 H\n0.817125 0.457122 0.987584 H\n0.690349 0.553116 0.087258 H\n0.317124 0.957122 0.512416 H\n0.133776 0.515695 0.263880 H\n0.366223 0.984306 0.763880 H\n0.604021 0.254125 0.261776 C\n0.191726 0.300869 0.025043 C\n0.395979 0.745875 0.738224 C\n0.808274 0.699131 0.974957 C\n0.691726 0.800869 0.474957 C\n0.104020 0.754126 0.238224 C\n0.308274 0.199131 0.525043 C\n0.895980 0.245874 0.761776 C\n0.282578 0.121500 0.985940 S\n0.782578 0.621500 0.514060 S\n0.506679 0.434498 0.228217 S\n0.051523 0.275922 0.133761 S\n0.448477 0.224078 0.633761 S\n0.493321 0.565502 0.771783 S\n0.993322 0.065503 0.728217 S\n0.948477 0.724078 0.866239 S\n0.258883 0.724588 0.627755 S\n0.217422 0.378500 0.485940 S\n0.717422 0.878500 0.014060 S\n0.006678 0.934498 0.271783 S\n0.741117 0.275412 0.372245 S\n0.241116 0.775413 0.127755 S\n0.758884 0.224587 0.872245 S\n0.551523 0.775922 0.366239 S\n0.575433 0.120564 0.210557 N\n0.225271 0.438012 0.978495 N\n0.075432 0.620565 0.289443 N\n0.924568 0.379435 0.710557 N\n0.274729 0.061988 0.478495 N\n0.424567 0.879436 0.789443 N\n0.725271 0.938012 0.521505 N\n0.774729 0.561988 0.021505 N\n",
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],
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"density_atomic": 0.06873703786687813,
"volume": 756.5062681448032,
"volume_molar": 8.761129293442902,
"formula_full": "Ni4 H16 C8 S16 N8",
"formula_reduced": "NiH4C2(S2N)2",
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"spacegroup": 14
},
{
"id": "jvasp-39018",
"created_at": "2022-09-04T14:37:55.971903Z",
"updated_at": "2022-09-04T14:37:55.971931Z",
"structure_string": "Zn6 P4 O16\n1.0\n0.000000 4.930331 0.039510\n9.314353 0.000000 0.000000\n0.000000 -4.899345 -6.524862\nZn P O\n6 4 16\ndirect\n0.832547 0.370621 0.840851 Zn\n0.167451 0.870621 0.659149 Zn\n0.167452 0.629379 0.159149 Zn\n0.832548 0.129379 0.340851 Zn\n0.000000 0.000000 0.000000 Zn\n-0.000001 0.500000 0.500000 Zn\n0.661641 0.816286 0.160649 P\n0.338358 0.316287 0.339351 P\n0.661641 0.683713 0.660649 P\n0.338357 0.183713 0.839351 P\n0.941221 0.678134 0.626899 O\n0.680680 0.120972 0.031668 O\n0.319319 0.620972 0.468331 O\n0.941222 0.821865 0.126899 O\n0.058777 0.321865 0.373101 O\n0.058776 0.178135 0.873101 O\n0.779769 0.912671 0.348248 O\n0.395209 0.159791 0.304556 O\n0.220230 0.087328 0.651752 O\n0.779768 0.587328 0.848248 O\n0.604790 0.659791 0.195444 O\n0.680679 0.379027 0.531668 O\n0.395209 0.340209 0.804556 O\n0.604789 0.840209 0.695444 O\n0.220230 0.412671 0.151752 O\n0.319319 0.879027 0.968331 O\n",
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"elements": [
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"P",
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],
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"density": 4.306043018301349,
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"volume": 297.83720706677957,
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"formula_full": "Zn6 P4 O16",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 14
},
{
"id": "jvasp-30387",
"created_at": "2022-09-04T14:37:56.204651Z",
"updated_at": "2022-09-04T14:37:56.204676Z",
"structure_string": "Al4 H12 O12\n1.0\n5.046184 0.000000 0.653385\n0.000000 8.706653 0.000000\n0.588161 0.000000 4.752855\nAl H O\n4 12 12\ndirect\n0.045451 0.333994 0.970986 Al\n0.454548 0.833994 0.029015 Al\n0.545451 0.166006 0.970985 Al\n0.954547 0.666006 0.029014 Al\n0.771638 0.181060 0.388796 H\n0.875225 0.958500 0.785919 H\n0.726924 0.883434 0.394675 H\n0.624773 0.458501 0.214080 H\n0.728360 0.681060 0.611204 H\n0.773075 0.383434 0.605325 H\n0.375226 0.541499 0.785920 H\n0.273075 0.116566 0.605326 H\n0.226924 0.616565 0.394675 H\n0.124774 0.041499 0.214081 H\n0.228361 0.818939 0.611204 H\n0.271639 0.318939 0.388797 H\n0.697989 0.802575 0.261779 O\n0.802010 0.302575 0.738221 O\n0.677048 0.669349 0.821746 O\n0.688016 0.981535 0.773784 O\n0.311983 0.018465 0.226216 O\n0.302010 0.197425 0.738222 O\n0.197989 0.697424 0.261779 O\n0.177048 0.830650 0.821747 O\n0.188017 0.518465 0.773784 O\n0.822951 0.169349 0.178253 O\n0.322951 0.330650 0.178254 O\n0.811982 0.481535 0.226216 O\n",
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"formula_full": "Al4 H12 O12",
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"spacegroup": 14
},
{
"id": "jvasp-12798",
"created_at": "2022-09-04T14:37:56.402555Z",
"updated_at": "2022-09-04T14:37:56.402577Z",
"structure_string": "Na12 Ga4 S12\n1.0\n6.907935 0.000000 0.000000\n0.000000 7.166408 -0.099427\n0.000000 -0.028362 12.704434\nNa Ga S\n12 4 12\ndirect\n0.463462 0.724229 0.790189 Na\n0.963462 0.775772 0.709810 Na\n0.536539 0.275772 0.209811 Na\n0.036539 0.224229 0.290189 Na\n0.503351 0.338226 0.610369 Na\n0.003350 0.161775 0.889631 Na\n0.496650 0.661775 0.389631 Na\n0.996651 0.838226 0.110369 Na\n0.502650 0.209742 0.898813 Na\n0.002650 0.290258 0.601186 Na\n0.497351 0.790258 0.101186 Na\n0.997351 0.709742 0.398814 Na\n0.357738 0.913899 0.583693 Ga\n0.642263 0.086102 0.416306 Ga\n0.142262 0.413899 0.083693 Ga\n0.857738 0.586102 0.916306 Ga\n0.742975 0.879885 0.926548 S\n0.699310 0.924157 0.570023 S\n0.199310 0.575844 0.929976 S\n0.300691 0.075844 0.429976 S\n0.800691 0.424156 0.070024 S\n0.257429 0.071742 0.728706 S\n0.757430 0.428258 0.771294 S\n0.742571 0.928258 0.271294 S\n0.242571 0.571742 0.228706 S\n0.257026 0.120116 0.073451 S\n0.757026 0.379884 0.426549 S\n0.242975 0.620116 0.573451 S\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ga-Na-S",
"density": 2.480715709851557,
"density_atomic": 0.04452115158102043,
"volume": 628.9145497291344,
"volume_molar": 13.526471230288811,
"formula_full": "Na12 Ga4 S12",
"formula_reduced": "Na3GaS3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.3460141892857143,
"spacegroup": 14
},
{
"id": "jvasp-39642",
"created_at": "2022-09-04T14:37:56.457658Z",
"updated_at": "2022-09-04T14:37:56.457677Z",
"structure_string": "Sr4 Te4 O12\n1.0\n0.000000 6.793373 -0.024664\n7.254667 0.000000 0.000000\n0.000000 -5.132111 -6.992336\nSr Te O\n4 4 12\ndirect\n0.863138 0.626878 0.131360 Sr\n0.136861 0.126878 0.368640 Sr\n0.136861 0.373122 0.868640 Sr\n0.863139 0.873122 0.631360 Sr\n0.375957 0.829846 0.101603 Te\n0.624043 0.329846 0.398396 Te\n0.624043 0.170154 0.898397 Te\n0.375957 0.670154 0.601604 Te\n0.772160 0.531280 0.568045 O\n0.227840 0.031280 0.931955 O\n0.401040 0.585743 0.819621 O\n0.598960 0.085743 0.680379 O\n0.598960 0.414257 0.180379 O\n0.916183 0.312125 0.023445 O\n0.083817 0.687876 0.976555 O\n0.916183 0.187875 0.523446 O\n0.772159 0.968720 0.068045 O\n0.083817 0.812125 0.476554 O\n0.401040 0.914258 0.319621 O\n0.227840 0.468720 0.431955 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "O-Sr-Te",
"density": 5.059924499868939,
"density_atomic": 0.05788273300196125,
"volume": 345.52618652824043,
"volume_molar": 10.404036657695398,
"formula_full": "Sr4 Te4 O12",
"formula_reduced": "SrTeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-29467",
"created_at": "2022-09-04T14:37:56.848001Z",
"updated_at": "2022-09-04T14:37:56.848031Z",
"structure_string": "Bi4 Te4 I4 O12\n1.0\n7.100558 0.000000 0.000000\n0.000000 7.809202 -2.012399\n0.000000 0.032756 9.144858\nBi Te I O\n4 4 4 12\ndirect\n0.133426 0.672709 0.405855 Bi\n0.866574 0.327291 0.594146 Bi\n0.633426 0.827291 0.594145 Bi\n0.366574 0.172710 0.405855 Bi\n0.820261 0.993294 0.261175 Te\n0.179739 0.006706 0.738825 Te\n0.679739 0.493295 0.261175 Te\n0.320261 0.506706 0.738825 Te\n0.659710 0.145802 0.869862 I\n0.840291 0.645802 0.869862 I\n0.340290 0.854198 0.130138 I\n0.159710 0.354198 0.130138 I\n0.879710 0.770782 0.287116 O\n0.506705 0.375001 0.611034 O\n0.651691 0.031341 0.434773 O\n0.151690 0.468660 0.565227 O\n0.120290 0.229218 0.712885 O\n0.006705 0.124999 0.388967 O\n0.348310 0.968659 0.565227 O\n0.993296 0.875001 0.611034 O\n0.620290 0.270782 0.287116 O\n0.848310 0.531341 0.434773 O\n0.493296 0.624999 0.388966 O\n0.379710 0.729218 0.712884 O\n",
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],
"chemical_system": "Bi-I-O-Te",
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"density_atomic": 0.04728620409599145,
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"volume_molar": 12.73551319064435,
"formula_full": "Bi4 Te4 I4 O12",
"formula_reduced": "BiTeIO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 14
}
]
}