HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_anonymous&page=1563",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_anonymous&page=1561",
"results": [
{
"id": "jvasp-101815",
"created_at": "2022-09-04T14:36:51.048314Z",
"updated_at": "2022-09-04T14:36:51.048323Z",
"structure_string": "H6 C10 S2 O1\n1.0\n3.889310 -0.024173 -0.071021\n1.318838 5.327402 0.888266\n-0.174356 -0.087545 9.660729\nH C S O\n6 10 2 1\ndirect\n0.094070 0.728959 0.986840 H\n0.500615 0.102886 0.174688 H\n0.509386 0.866375 0.821462 H\n0.752673 0.076486 0.433215 H\n0.254900 0.898136 0.564021 H\n0.719960 0.660780 0.060822 H\n0.992113 0.383615 0.945579 C\n0.996970 0.573554 0.044488 C\n0.783820 0.478827 0.813198 C\n0.534372 0.508633 0.567673 C\n0.202150 0.479024 0.183745 C\n0.427238 0.729573 0.623038 C\n0.566421 0.712538 0.761422 C\n0.434078 0.253394 0.235795 C\n0.568085 0.240403 0.375256 C\n0.445299 0.456713 0.431338 C\n0.810332 0.279252 0.689342 S\n0.158872 0.678384 0.307844 S\n0.161297 0.161238 0.971995 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.706519567120048,
"density_atomic": 0.09465643579717112,
"volume": 200.725918316986,
"volume_molar": 6.362103864658695,
"formula_full": "H6 C10 S2 O1",
"formula_reduced": "H6C10S2O",
"formula_anonymous": "AB2C6D10",
"energy_above_hull": 5.438367026315789,
"spacegroup": 1
},
{
"id": "jvasp-63819",
"created_at": "2022-09-04T14:35:57.023585Z",
"updated_at": "2022-09-04T14:35:57.023613Z",
"structure_string": "Li2 B12 H20 O4\n1.0\n4.463736 5.388645 0.022094\n-4.463736 5.388645 0.022094\n0.000000 3.479410 6.338312\nLi B H O\n2 12 20 4\ndirect\n0.361685 0.361685 0.516568 Li\n0.638315 0.638315 0.483431 Li\n0.798292 0.997148 0.221203 B\n0.949271 0.949271 0.810602 B\n0.823865 0.823865 0.084162 B\n0.176134 0.176134 0.915836 B\n0.090988 0.768694 0.968311 B\n0.050729 0.050729 0.189396 B\n0.909012 0.231305 0.031688 B\n0.768694 0.090988 0.968311 B\n0.997148 0.798292 0.221203 B\n0.201707 0.002851 0.778795 B\n0.002851 0.201707 0.778795 B\n0.231305 0.909012 0.031688 B\n0.603681 0.155403 0.946320 H\n0.087089 0.087089 0.322093 H\n0.912910 0.912910 0.677905 H\n0.698233 0.698233 0.145434 H\n0.301767 0.301767 0.854565 H\n0.155403 0.603681 0.946320 H\n0.396318 0.844596 0.053678 H\n0.844596 0.396318 0.053678 H\n0.992568 0.654111 0.379175 H\n0.721860 0.546523 0.830881 H\n0.007432 0.345889 0.620823 H\n0.654111 0.992568 0.379175 H\n0.453477 0.278140 0.169117 H\n0.546523 0.721860 0.830881 H\n0.278140 0.453477 0.169117 H\n0.757584 0.300958 0.376982 H\n0.699042 0.242416 0.623016 H\n0.242416 0.699042 0.623016 H\n0.300958 0.757584 0.376982 H\n0.345889 0.007432 0.620823 H\n0.376025 0.376025 0.242212 O\n0.337911 0.662089 0.499999 O\n0.662089 0.337911 0.499999 O\n0.623975 0.623975 0.757786 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"O"
],
"chemical_system": "B-H-Li-O",
"density": 1.243206543317216,
"density_atomic": 0.12490519505935359,
"volume": 304.23074061845716,
"volume_molar": 4.821369325061576,
"formula_full": "Li2 B12 H20 O4",
"formula_reduced": "LiB6(H5O)2",
"formula_anonymous": "AB2C6D10",
"energy_above_hull": 3.8263180263157897,
"spacegroup": 12
},
{
"id": "jvasp-119340",
"created_at": "2022-09-04T14:38:47.316812Z",
"updated_at": "2022-09-04T14:38:47.316833Z",
"structure_string": "Li6 Mn2 O1 F11\n1.0\n4.793635 -0.018756 1.429154\n-2.699124 4.696473 0.357818\n0.020839 0.029325 8.685617\nLi Mn O F\n6 2 1 11\ndirect\n0.144891 0.341960 0.060050 Li\n0.363016 0.407451 0.689086 Li\n0.633111 0.604285 0.336971 Li\n0.866020 0.145173 0.412078 Li\n0.824564 0.617225 0.930250 Li\n0.637690 0.132251 0.818812 Li\n0.164231 0.897561 0.568607 Mn\n0.335513 0.851887 0.180454 Mn\n0.410587 0.874721 0.374535 O\n0.553305 0.113421 0.614010 F\n0.453602 0.374690 0.874548 F\n0.727998 0.195241 0.043501 F\n0.767575 0.724412 0.530383 F\n0.073734 0.024961 0.218710 F\n0.243533 0.268685 0.470271 F\n0.554114 0.636057 0.135034 F\n0.076386 0.554236 0.705579 F\n0.945273 0.480748 0.278802 F\n0.254541 0.782756 0.980720 F\n0.952662 0.966700 0.768336 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.209480827257829,
"density_atomic": 0.1026706178676897,
"volume": 194.7976978747098,
"volume_molar": 5.865495781627276,
"formula_full": "Li6 Mn2 O1 F11",
"formula_reduced": "Li6Mn2OF11",
"formula_anonymous": "AB2C6D11",
"energy_above_hull": 0.7061115545129306,
"spacegroup": 5
},
{
"id": "jvasp-104124",
"created_at": "2022-09-04T14:36:56.951651Z",
"updated_at": "2022-09-04T14:36:56.951683Z",
"structure_string": "H12 C22 S4 O2\n1.0\n3.787960 -0.041016 0.166418\n1.306102 9.841787 4.835639\n-0.100497 0.114242 11.798873\nH C S O\n12 22 4 2\ndirect\n0.415859 0.821585 0.983890 H\n0.329174 0.578083 0.113932 H\n0.396601 0.822686 0.165556 H\n0.896605 0.822685 0.665556 H\n0.314551 0.580996 0.293078 H\n0.814557 0.580996 0.793078 H\n0.829166 0.578083 0.613933 H\n0.956668 0.413501 0.229735 H\n0.295840 0.164349 0.816214 H\n0.795846 0.164348 0.316215 H\n0.915854 0.821586 0.483890 H\n0.456657 0.413503 0.729735 H\n0.165742 0.834845 0.817910 C\n0.731811 0.631495 0.516150 C\n0.231818 0.631494 0.016150 C\n0.781464 0.766834 0.444621 C\n0.281469 0.766833 0.944621 C\n0.280419 0.053082 0.637289 C\n0.780418 0.053081 0.137289 C\n0.568749 0.560722 0.462553 C\n0.068755 0.560722 0.962553 C\n0.665738 0.834846 0.317910 C\n0.460031 0.631266 0.334386 C\n0.345476 0.184123 0.624248 C\n0.502872 0.768008 0.261661 C\n0.002877 0.768008 0.761661 C\n0.845478 0.184123 0.124248 C\n0.495222 0.421615 0.541201 C\n0.995228 0.421615 0.041201 C\n0.441633 0.360995 0.671161 C\n0.941641 0.360994 0.171161 C\n0.353854 0.227783 0.717971 C\n0.853859 0.227782 0.217971 C\n0.960036 0.631264 0.834386 C\n0.943693 0.310422 0.977490 S\n0.443692 0.310422 0.477490 S\n0.807438 0.009996 0.019646 S\n0.307440 0.009996 0.519647 S\n0.207337 0.972773 0.761271 O\n0.707334 0.972773 0.261270 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.652873279543247,
"density_atomic": 0.09119629315202092,
"volume": 438.6143188223829,
"volume_molar": 6.603492918249769,
"formula_full": "H12 C22 S4 O2",
"formula_reduced": "H6C11S2O",
"formula_anonymous": "AB2C6D11",
"energy_above_hull": 5.5636616750000005,
"spacegroup": 1
},
{
"id": "jvasp-103773",
"created_at": "2022-09-04T14:36:33.936405Z",
"updated_at": "2022-09-04T14:36:33.936418Z",
"structure_string": "H6 C11 S2 O1\n1.0\n4.079491 0.005666 -0.582214\n-1.839046 5.573456 -0.200315\n-0.108459 0.078547 10.027428\nH C S O\n6 11 2 1\ndirect\n0.246788 0.022395 0.430893 H\n0.678296 0.364227 0.825911 H\n0.426728 0.325610 0.567567 H\n0.535403 0.213027 0.228309 H\n0.880754 0.257464 0.455283 H\n0.910249 0.976541 0.201110 H\n0.897526 0.818894 0.257724 C\n0.087706 0.844385 0.387853 C\n0.483396 0.546216 0.063419 C\n0.690928 0.590801 0.198942 C\n0.089843 0.643979 0.461759 C\n0.510713 0.677489 0.842704 C\n0.887883 0.415842 0.399971 C\n0.284237 0.646938 0.596500 C\n0.553672 0.485040 0.776113 C\n0.419510 0.466476 0.637827 C\n0.690925 0.390162 0.273408 C\n0.159601 0.300910 0.012915 S\n0.324339 0.847199 0.734669 S\n0.598003 0.732852 0.981020 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.5905999653781557,
"density_atomic": 0.08776040034376105,
"volume": 227.89321746094126,
"volume_molar": 6.862025168995389,
"formula_full": "H6 C11 S2 O1",
"formula_reduced": "H6C11S2O",
"formula_anonymous": "AB2C6D11",
"energy_above_hull": 5.565466175000001,
"spacegroup": 1
},
{
"id": "jvasp-104120",
"created_at": "2022-09-04T14:36:53.696214Z",
"updated_at": "2022-09-04T14:36:53.696246Z",
"structure_string": "H6 C11 S2 O1\n1.0\n3.814562 0.015314 0.024982\n1.455455 6.343471 2.066416\n-0.589235 -0.320522 9.595124\nH C S O\n6 11 2 1\ndirect\n0.922187 0.180550 0.200188 H\n0.530109 0.114269 0.807601 H\n0.364536 0.284515 0.528790 H\n0.096522 0.886463 0.177055 H\n0.245620 0.733707 0.974296 H\n0.791522 0.328581 0.404129 H\n0.890045 0.418837 0.310760 C\n0.962800 0.334308 0.196182 C\n0.876590 0.698866 0.434805 C\n0.940489 0.617641 0.307040 C\n0.095236 0.446206 0.077281 C\n0.188834 0.397590 0.837694 C\n0.133315 0.648351 0.066006 C\n0.029749 0.560581 0.573538 C\n0.264215 0.361912 0.609075 C\n0.354906 0.268709 0.757871 C\n0.050540 0.733537 0.180964 C\n0.620324 0.937844 0.415247 S\n0.925468 0.636410 0.731031 S\n0.223898 0.328629 0.983203 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.5454284229065924,
"density_atomic": 0.08526808754498191,
"volume": 234.55434003312547,
"volume_molar": 7.062596257741922,
"formula_full": "H6 C11 S2 O1",
"formula_reduced": "H6C11S2O",
"formula_anonymous": "AB2C6D11",
"energy_above_hull": 5.5651676750000005,
"spacegroup": 1
},
{
"id": "jvasp-103823",
"created_at": "2022-09-04T14:36:56.287580Z",
"updated_at": "2022-09-04T14:36:56.287598Z",
"structure_string": "H6 C11 S1 O2\n1.0\n3.704150 0.016872 0.625195\n1.560690 5.697739 0.531921\n0.139290 0.187943 10.251678\nH C S O\n6 11 1 2\ndirect\n0.592024 0.134657 0.216726 H\n0.473041 0.224903 0.837617 H\n0.728010 0.183618 0.582978 H\n0.875403 0.907101 0.389654 H\n0.203868 0.886889 0.156857 H\n0.251573 0.152051 0.446642 H\n0.238915 0.313467 0.383503 C\n0.433270 0.302682 0.255862 C\n0.034494 0.531186 0.435513 C\n0.423754 0.508247 0.172678 C\n0.032150 0.736832 0.352177 C\n0.601467 0.562784 0.812742 C\n0.639161 0.468427 0.038730 C\n0.842893 0.523488 0.572099 C\n0.722524 0.333647 0.635539 C\n0.584217 0.354112 0.771801 C\n0.217163 0.726306 0.221142 C\n0.779201 0.736481 0.684786 S\n0.906305 0.299890 0.012125 O\n0.493679 0.636939 0.940565 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.5589114939104245,
"density_atomic": 0.09284502176051135,
"volume": 215.4127342614977,
"volume_molar": 6.486229036096068,
"formula_full": "H6 C11 S1 O2",
"formula_reduced": "H6C11SO2",
"formula_anonymous": "AB2C6D11",
"energy_above_hull": 5.591468350000001,
"spacegroup": 1
},
{
"id": "jvasp-103827",
"created_at": "2022-09-04T14:36:56.291467Z",
"updated_at": "2022-09-04T14:36:56.291490Z",
"structure_string": "H6 C11 S1 O2\n1.0\n6.052808 0.023308 -0.095512\n-2.859172 4.841596 -2.700618\n-0.044380 -0.045480 7.106043\nH C S O\n6 11 1 2\ndirect\n0.197729 0.289354 0.789441 H\n0.343766 0.950237 0.365846 H\n0.274096 0.452208 0.138765 H\n0.232246 0.432570 0.563168 H\n0.615502 0.890810 0.812611 H\n0.819238 0.835557 0.540911 H\n0.994855 0.850863 0.602513 C\n0.209547 0.105372 0.742854 C\n0.003556 0.609771 0.537813 C\n0.436967 0.123919 0.820001 C\n0.225422 0.620359 0.612969 C\n0.721294 0.106575 0.312263 C\n0.678185 0.396629 0.952689 C\n0.652743 0.634997 0.088656 C\n0.484637 0.904350 0.294585 C\n0.447589 0.638268 0.169199 C\n0.440305 0.878029 0.753258 C\n0.903979 0.971727 0.174026 S\n0.774405 0.371969 0.399020 O\n0.892514 0.420129 0.940887 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.6149002571743214,
"density_atomic": 0.09617957793248559,
"volume": 207.94435190846065,
"volume_molar": 6.261350787198624,
"formula_full": "H6 C11 S1 O2",
"formula_reduced": "H6C11SO2",
"formula_anonymous": "AB2C6D11",
"energy_above_hull": 5.592238850000001,
"spacegroup": 1
},
{
"id": "jvasp-104010",
"created_at": "2022-09-04T14:36:55.634023Z",
"updated_at": "2022-09-04T14:36:55.634053Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.639074 -0.126526 0.019742\n0.765175 6.263458 1.044732\n-0.352551 0.086430 13.710184\nSn H C F\n2 24 12 4\ndirect\n0.260777 0.258116 0.470932 Sn\n0.778902 0.332947 0.976214 Sn\n0.627616 0.372666 0.160161 H\n0.534086 0.613586 0.075866 H\n0.068814 0.680105 0.072760 H\n0.142198 0.459487 0.169428 H\n0.957860 0.169595 0.690500 H\n0.424116 0.333896 0.643024 H\n0.584319 0.079504 0.627605 H\n0.315999 0.749158 0.678535 H\n-0.004561 0.853337 0.609698 H\n0.044310 0.737608 0.837398 H\n0.723750 0.841757 0.768554 H\n0.249362 0.063352 0.773315 H\n0.820502 0.641991 0.279634 H\n0.711709 0.848656 0.178696 H\n0.970969 0.911067 0.374278 H\n0.897659 0.131720 0.277625 H\n0.505715 0.977602 0.371228 H\n0.081921 0.421312 0.756632 H\n0.412183 0.218588 0.286980 H\n0.790429 0.527508 0.673805 H\n0.615732 0.256991 0.804139 H\n0.455422 0.511402 0.819487 H\n0.328195 0.742573 0.268357 H\n0.219411 0.949248 0.167422 H\n0.109663 0.848051 0.681860 C\n0.974814 0.586184 0.136621 C\n0.377865 0.178218 0.626181 C\n0.165878 0.071630 0.696331 C\n0.710514 0.489418 0.102338 C\n0.930093 0.742869 0.765237 C\n0.873897 0.519272 0.750788 C\n0.065027 0.005015 0.310438 C\n0.145727 0.856625 0.236103 C\n0.661908 0.412712 0.820948 C\n0.329273 0.101770 0.344771 C\n0.894176 0.734602 0.210948 C\n0.229720 0.324510 0.974751 F\n0.253515 0.571880 0.444656 F\n0.809973 0.266598 0.472445 F\n0.786138 0.019187 0.002429 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-Sn",
"density": 2.0029845394374206,
"density_atomic": 0.105165133502906,
"volume": 399.37190778956625,
"volume_molar": 5.72636629594883,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 4.037359631666667,
"spacegroup": 2
},
{
"id": "jvasp-103820",
"created_at": "2022-09-04T14:36:55.315389Z",
"updated_at": "2022-09-04T14:36:55.315405Z",
"structure_string": "H6 C12 S2 O1\n1.0\n3.975534 0.020716 0.611035\n1.780365 5.793235 0.814270\n0.104842 0.028144 10.203591\nH C S O\n6 12 2 1\ndirect\n0.717367 0.995296 0.436995 H\n0.763140 0.625835 0.840737 H\n0.885263 0.669886 0.580755 H\n0.665056 0.779029 0.214621 H\n0.331626 0.737872 0.436506 H\n0.044010 0.037021 0.212616 H\n0.891922 0.190512 0.262355 C\n0.708379 0.167602 0.389053 C\n0.094251 0.451287 0.071442 C\n0.889604 0.411603 0.199545 C\n0.505809 0.362952 0.455154 C\n0.676863 0.607669 0.264168 C\n0.270547 0.261913 0.979838 C\n0.212862 0.313744 0.840318 C\n0.330700 0.356085 0.591746 C\n0.975354 0.506199 0.782555 C\n0.041466 0.529490 0.643362 C\n0.487036 0.583742 0.387754 C\n0.196452 0.693467 0.025117 S\n0.509540 0.154920 0.718566 S\n0.487910 0.083276 0.023204 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.6329619105860222,
"density_atomic": 0.08966894406748926,
"volume": 234.1947952927199,
"volume_molar": 6.715971535772117,
"formula_full": "H6 C12 S2 O1",
"formula_reduced": "H6C12S2O",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 5.677618261904762,
"spacegroup": 1
},
{
"id": "jvasp-112204",
"created_at": "2022-09-04T14:38:45.579617Z",
"updated_at": "2022-09-04T14:38:45.579641Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.381440 -0.071053 0.047724\n0.538083 4.687511 0.576909\n-0.256730 0.154743 18.015355\nSn H C F\n2 24 12 4\ndirect\n0.145340 0.222708 0.525910 Sn\n0.447711 0.816872 0.042544 Sn\n0.341177 0.554959 0.929164 H\n0.689856 0.710624 0.911483 H\n0.415039 0.167387 0.857492 H\n0.062582 0.076529 0.896410 H\n0.344291 0.869924 0.376175 H\n0.864919 0.865472 0.449995 H\n0.758053 0.228931 0.416432 H\n0.823843 0.225679 0.281512 H\n0.847245 0.851327 0.302023 H\n0.060958 0.089407 0.171635 H\n0.382511 0.132280 0.225667 H\n0.292601 0.246014 0.354791 H\n0.057760 0.678986 0.818965 H\n0.406830 0.765635 0.777729 H\n0.425038 0.152617 0.679657 H\n0.276986 0.423530 0.730833 H\n0.805516 0.489697 0.628804 H\n0.127190 0.565754 0.211352 H\n0.160695 0.633428 0.606881 H\n0.427065 0.604505 0.273030 H\n0.647282 0.443584 0.156349 H\n0.743581 0.790969 0.166862 H\n0.915011 0.930739 0.699955 H\n0.818321 0.178421 0.763152 H\n0.987318 0.033029 0.292306 C\n0.275039 0.988403 0.871527 C\n0.954739 0.068477 0.429893 C\n0.170762 0.053198 0.364041 C\n0.449020 0.754605 0.926622 C\n0.189382 0.002600 0.223684 C\n0.316108 0.694903 0.218734 C\n0.210619 0.269855 0.694637 C\n0.014293 0.059992 0.738843 C\n0.553872 0.665179 0.158302 C\n0.053097 0.436588 0.624053 C\n0.192828 0.859059 0.800978 C\n0.410399 0.247638 0.043945 F\n0.520819 0.967686 0.566607 F\n0.412981 0.502949 0.472906 F\n0.958521 0.844870 0.040048 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-Sn",
"density": 2.1598299472718523,
"density_atomic": 0.11340017872140709,
"volume": 370.3697866577653,
"volume_molar": 5.310521401200554,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 4.0369953459523815,
"spacegroup": 1
},
{
"id": "jvasp-55712",
"created_at": "2022-09-04T14:38:03.428647Z",
"updated_at": "2022-09-04T14:38:03.428665Z",
"structure_string": "Ca1 H12 Br2 O6\n1.0\n4.049593 -7.014101 0.000000\n4.049593 7.014101 -0.000000\n-0.000000 0.000000 3.942197\nCa H Br O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.111000 0.774930 0.528899 H\n0.225069 0.336071 0.528899 H\n0.774930 0.111000 0.471102 H\n0.888999 0.663928 0.471102 H\n0.336071 0.225069 0.471102 H\n0.663928 0.888999 0.528899 H\n0.575254 0.672868 0.101131 H\n0.097613 0.424745 0.101131 H\n0.424745 0.097613 0.898870 H\n0.902386 0.327131 0.898870 H\n0.672868 0.575254 0.898870 H\n0.327131 0.902386 0.101131 H\n0.666667 0.333333 0.562871 Br\n0.333333 0.666667 0.437130 Br\n0.206456 0.206456 0.500000 O\n-0.000000 0.302999 0.000000 O\n0.697000 0.697000 0.000000 O\n0.302999 -0.000000 0.000000 O\n-0.000000 0.793543 0.500000 O\n0.793543 -0.000000 0.500000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"H",
"Br",
"O"
],
"chemical_system": "Br-Ca-H-O",
"density": 2.283582096585659,
"density_atomic": 0.09377079188840912,
"volume": 223.9503322632789,
"volume_molar": 6.422192495896357,
"formula_full": "Ca1 H12 Br2 O6",
"formula_reduced": "CaH12(BrO3)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 2.642868553809524,
"spacegroup": 150
}
]
}