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=-nsites&page=120",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=118",
"results": [
{
"id": "jvasp-96978",
"created_at": "2022-09-04T14:36:54.095066Z",
"updated_at": "2022-09-04T14:36:54.095097Z",
"structure_string": "K8 V4 O8 F12\n1.0\n5.659324 0.000000 0.000000\n-0.000000 7.303742 0.000000\n0.000000 0.000000 11.376050\nK V O F\n8 4 8 12\ndirect\n0.749999 0.812627 0.589413 K\n0.250000 0.187373 0.410587 K\n0.749999 0.312627 0.910587 K\n0.250000 0.687373 0.089413 K\n0.749999 0.526665 0.284984 K\n0.250000 0.473334 0.715016 K\n0.749999 0.026666 0.215016 K\n0.250000 0.973334 0.784984 K\n0.749999 0.796533 0.928779 V\n0.749999 0.296533 0.571220 V\n0.250000 0.703467 0.428779 V\n0.250000 0.203467 0.071220 V\n0.019709 0.327179 0.114395 O\n0.519709 0.672821 0.885605 O\n0.980290 0.172821 0.614395 O\n0.019709 0.827179 0.385605 O\n0.519709 0.172821 0.614395 O\n0.480290 0.327179 0.114395 O\n0.980290 0.672821 0.885605 O\n0.480290 0.827179 0.385605 O\n0.749999 0.468154 0.694961 F\n0.250000 0.031846 0.194961 F\n0.749999 0.968154 0.805039 F\n0.500000 0.000000 0.000000 F\n0.250000 0.275527 0.909314 F\n0.500000 0.500000 0.500000 F\n0.749999 0.224473 0.409314 F\n0.250000 0.775526 0.590686 F\n0.000000 0.000000 0.000000 F\n0.250000 0.531846 0.305039 F\n0.000000 0.500000 0.500000 F\n0.749999 0.724473 0.090686 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"V",
"O",
"F"
],
"chemical_system": "F-K-O-V",
"density": 3.081251969469336,
"density_atomic": 0.06805319260006472,
"volume": 470.2204081454008,
"volume_molar": 8.849167143988295,
"formula_full": "K8 V4 O8 F12",
"formula_reduced": "K2VO2F3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.6449960059375,
"spacegroup": 62
},
{
"id": "jvasp-32555",
"created_at": "2022-09-04T14:36:59.306492Z",
"updated_at": "2022-09-04T14:36:59.306528Z",
"structure_string": "B2 H18 C6 O6\n1.0\n6.937307 0.000000 -0.000000\n-3.468654 6.007883 0.000000\n0.000000 -0.000000 6.353983\nB H C O\n2 18 6 6\ndirect\n0.000000 0.000000 0.250000 B\n0.000000 0.000000 0.750000 B\n0.855867 0.573508 0.391659 H\n0.439433 0.511918 0.250000 H\n0.927515 0.439432 0.750000 H\n0.144134 0.426492 0.608341 H\n0.717642 0.144134 0.391659 H\n0.855867 0.573508 0.108341 H\n0.717642 0.144134 0.108341 H\n0.488082 0.927514 0.250000 H\n0.282359 0.855866 0.891658 H\n0.426492 0.282358 0.108341 H\n0.144134 0.426492 0.891658 H\n0.573508 0.717641 0.608341 H\n0.573508 0.717641 0.891658 H\n0.072486 0.560567 0.250000 H\n0.560568 0.488081 0.750000 H\n0.511919 0.072486 0.750000 H\n0.426492 0.282358 0.391659 H\n0.282359 0.855866 0.608341 H\n0.630493 0.669326 0.750000 C\n0.330674 0.961164 0.750000 C\n0.961166 0.630492 0.250000 C\n0.038835 0.369507 0.750000 C\n0.669327 0.038835 0.250000 C\n0.369507 0.330673 0.250000 C\n0.772309 0.903645 0.250000 O\n0.131336 0.227691 0.250000 O\n0.096355 0.868663 0.250000 O\n0.227691 0.096355 0.750000 O\n0.868664 0.772308 0.750000 O\n0.903646 0.131336 0.750000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-H-O",
"density": 1.3031354049928248,
"density_atomic": 0.12083466694051254,
"volume": 264.8246634035392,
"volume_molar": 4.9837856241741685,
"formula_full": "B2 H18 C6 O6",
"formula_reduced": "BH9(CO)3",
"formula_anonymous": "AB3C3D9",
"energy_above_hull": 4.089935817708334,
"spacegroup": 176
},
{
"id": "jvasp-103864",
"created_at": "2022-09-04T14:37:06.064843Z",
"updated_at": "2022-09-04T14:37:06.064864Z",
"structure_string": "H12 C14 N4 O2\n1.0\n4.618844 0.049885 0.035836\n0.158040 6.293416 0.399587\n-0.055099 0.161670 9.506241\nH C N O\n12 14 4 2\ndirect\n0.128398 0.146990 0.785010 H\n0.469370 0.089890 0.667511 H\n0.971708 0.333707 0.225865 H\n0.299181 0.615637 0.294122 H\n0.291747 0.877077 0.145074 H\n0.304297 0.424600 0.532010 H\n0.136790 -0.000995 0.361368 H\n0.482651 0.571956 0.946586 H\n0.312672 0.276625 0.108378 H\n0.149303 0.546542 0.748306 H\n0.141856 0.807942 0.599252 H\n0.958411 0.851651 0.946798 H\n0.953366 0.092286 0.398488 C\n0.576795 0.142298 0.570014 C\n0.487711 0.331311 0.494888 C\n0.677774 0.726398 0.207917 C\n0.810849 0.020156 0.522296 C\n0.630219 0.403436 0.371077 C\n0.864282 0.281298 0.323361 C\n0.623154 0.044367 0.039347 C\n0.950463 0.175806 0.856884 C\n0.763262 0.697201 0.685462 C\n0.817904 0.379241 0.854039 C\n0.490600 0.247805 0.036504 C\n0.585636 0.414362 0.945267 C\n0.855425 0.009247 0.948121 C\n0.920997 0.833348 0.598630 N\n0.929087 0.543573 0.761867 N\n0.511960 0.880034 0.131514 N\n0.520043 0.590239 0.294741 N\n0.492373 0.709546 0.693767 O\n0.948659 0.714054 0.199615 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.6142159076993563,
"density_atomic": 0.11595495017561902,
"volume": 275.9692445344899,
"volume_molar": 5.193517612554872,
"formula_full": "H12 C14 N4 O2",
"formula_reduced": "H6C7N2O",
"formula_anonymous": "AB2C6D7",
"energy_above_hull": 5.479144999999999,
"spacegroup": 2
},
{
"id": "jvasp-31950",
"created_at": "2022-09-04T14:37:14.924291Z",
"updated_at": "2022-09-04T14:37:14.924314Z",
"structure_string": "P4 Br28\n1.0\n7.593622 -0.000000 0.000000\n0.000000 9.583913 0.000000\n0.000000 0.000000 14.250104\nP Br\n4 28\ndirect\n0.750000 0.382751 0.654860 P\n0.750000 0.882751 0.845139 P\n0.250000 0.117249 0.154860 P\n0.250000 0.617249 0.345140 P\n0.520026 0.757852 0.885996 Br\n0.750000 0.439477 0.026587 Br\n0.520026 0.257852 0.614004 Br\n0.250000 0.576216 0.699664 Br\n0.750000 0.579854 0.577610 Br\n0.750000 0.923783 0.199664 Br\n0.250000 0.305505 0.874927 Br\n0.250000 0.060523 0.526587 Br\n0.479974 0.242148 0.114004 Br\n0.750000 0.939477 0.473413 Br\n0.250000 0.920145 0.077610 Br\n0.750000 0.194494 0.374927 Br\n0.750000 0.694494 0.125073 Br\n0.750000 0.925089 0.693645 Br\n0.250000 0.574910 0.193646 Br\n0.250000 0.420145 0.422390 Br\n0.020026 0.742148 0.385996 Br\n0.750000 0.079855 0.922390 Br\n0.250000 0.560522 0.973413 Br\n0.250000 0.074910 0.306354 Br\n0.020026 0.242148 0.114004 Br\n0.250000 0.076217 0.800336 Br\n0.979974 0.257852 0.614004 Br\n0.750000 0.425090 0.806354 Br\n0.750000 0.423783 0.300336 Br\n0.250000 0.805505 0.625073 Br\n0.979974 0.757852 0.885996 Br\n0.479974 0.742148 0.385996 Br\n",
"nsites": 32,
"nelements": 2,
"elements": [
"P",
"Br"
],
"chemical_system": "Br-P",
"density": 3.780709399259073,
"density_atomic": 0.03085603418254584,
"volume": 1037.0742983588364,
"volume_molar": 19.516898135297343,
"formula_full": "P4 Br28",
"formula_reduced": "PBr7",
"formula_anonymous": "AB7",
"energy_above_hull": 0.320536779375,
"spacegroup": 62
},
{
"id": "jvasp-103879",
"created_at": "2022-09-04T14:36:53.869286Z",
"updated_at": "2022-09-04T14:36:53.869305Z",
"structure_string": "Sn1 H16 C9 O6\n1.0\n4.551770 -0.038473 -0.064664\n0.307901 6.773983 2.405101\n0.016435 -0.209437 8.916271\nSn H C O\n1 16 9 6\ndirect\n0.022383 0.113500 0.121667 Sn\n0.929151 0.570240 0.530352 H\n0.833112 0.423482 0.720198 H\n0.060149 0.762432 0.266052 H\n0.417149 0.289394 0.586112 H\n0.784185 0.219473 0.558165 H\n0.796006 0.472783 0.297494 H\n0.432993 0.557072 0.320197 H\n0.329948 0.325120 0.922976 H\n0.765395 0.910896 0.526048 H\n0.379606 0.703209 0.496159 H\n0.355322 0.587798 0.700104 H\n0.498361 0.645266 0.939482 H\n0.833398 0.675921 0.030928 H\n-0.002746 0.684653 0.784020 H\n0.962247 0.934463 0.768598 H\n0.453293 0.941776 0.633505 H\n0.673969 0.748281 0.934619 C\n0.836741 0.803354 0.777582 C\n0.511147 0.654856 0.606923 C\n0.636987 0.839307 0.630801 C\n0.626694 0.344694 0.531778 C\n0.743629 0.498862 0.600942 C\n0.458267 0.285013 0.277865 C\n0.549260 0.923024 0.974958 C\n0.583976 0.427679 0.350919 C\n0.604977 0.210805 0.187890 O\n0.133888 0.355360 0.955581 O\n0.925737 0.862388 0.282275 O\n0.699679 0.077705 0.948548 O\n0.294279 0.909403 0.035674 O\n0.187788 0.241018 0.300515 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 2.029379658264175,
"density_atomic": 0.11538636850713378,
"volume": 277.3291196699859,
"volume_molar": 5.219109360936062,
"formula_full": "Sn1 H16 C9 O6",
"formula_reduced": "SnH16(C3O2)3",
"formula_anonymous": "AB6C9D16",
"energy_above_hull": 4.430078521874999,
"spacegroup": 1
},
{
"id": "jvasp-103850",
"created_at": "2022-09-04T14:37:00.321586Z",
"updated_at": "2022-09-04T14:37:00.321617Z",
"structure_string": "H10 C16 S2 N2 O2\n1.0\n3.731971 -0.083535 0.482342\n0.988187 8.655428 2.651449\n0.057139 -0.157274 10.409020\nH C S N O\n10 16 2 2 2\ndirect\n0.103126 0.356060 0.152757 H\n0.537952 0.995534 0.828921 H\n0.142489 0.227123 0.374841 H\n0.642489 0.727122 0.874841 H\n0.046928 0.372849 0.548880 H\n0.037951 0.495534 0.328921 H\n0.864648 0.825274 0.472913 H\n0.364649 0.325274 0.972913 H\n0.603126 0.856060 0.652757 H\n0.546928 0.872849 0.048880 H\n0.799257 0.191524 0.702752 C\n0.671671 0.045034 0.729769 C\n0.171671 0.545033 0.229769 C\n0.704578 0.968558 0.631754 C\n0.204578 0.468558 0.131754 C\n0.206882 0.920055 0.316105 C\n0.706882 0.420054 0.816105 C\n0.299256 0.691524 0.202752 C\n0.945883 0.260627 0.570768 C\n0.387770 0.531211 0.004285 C\n0.445884 0.760627 0.070767 C\n0.999433 0.179732 0.472708 C\n0.499434 0.679732 0.972708 C\n0.305391 0.751592 0.317960 C\n0.805393 0.251591 0.817960 C\n0.887771 0.031211 0.504285 C\n0.925231 0.137559 0.962632 S\n0.425230 0.637559 0.462633 S\n0.458006 0.429241 0.924176 N\n0.958006 0.929240 0.424176 N\n0.848922 0.528120 0.734566 O\n0.348920 0.028119 0.234567 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.6020005915794957,
"density_atomic": 0.09458515568656127,
"volume": 338.3194727303978,
"volume_molar": 6.366898395723242,
"formula_full": "H10 C16 S2 N2 O2",
"formula_reduced": "H5C8SNO",
"formula_anonymous": "ABCD5E8",
"energy_above_hull": 5.503247296874999,
"spacegroup": 1
},
{
"id": "jvasp-112144",
"created_at": "2022-09-04T14:38:44.652926Z",
"updated_at": "2022-09-04T14:38:44.652944Z",
"structure_string": "Mg2 H12 C10 O8\n1.0\n4.775671 0.003215 -0.116741\n-0.737323 6.051150 -0.943803\n0.068848 0.010499 8.837872\nMg H C O\n2 12 10 8\ndirect\n0.798590 0.729212 0.753872 Mg\n0.298598 0.229206 0.753864 Mg\n0.045365 0.240381 0.268672 H\n0.545361 0.740381 0.268666 H\n0.789121 0.008489 0.229520 H\n0.289120 0.508489 0.229516 H\n0.953785 0.677164 0.395640 H\n0.453781 0.177169 0.395637 H\n0.101572 0.941781 0.382548 H\n0.775228 0.453210 0.117836 H\n0.275222 0.953211 0.117834 H\n0.481260 0.249471 0.097226 H\n0.981246 0.749477 0.097231 H\n0.601576 0.441785 0.382549 H\n0.318314 0.689332 0.249261 C\n0.711779 0.274622 0.106875 C\n0.211767 0.774624 0.106876 C\n0.818317 0.189333 0.249263 C\n0.658597 0.276122 0.389991 C\n0.803937 0.305026 0.546610 C\n0.825087 0.170844 0.957809 C\n0.325057 0.670844 0.957805 C\n0.303938 0.805030 0.546610 C\n0.158599 0.776120 0.389990 C\n0.157299 0.884716 0.660161 O\n0.555839 0.769087 0.562564 O\n0.055841 0.269097 0.562563 O\n0.153878 0.578759 0.847137 O\n0.653916 0.078720 0.847145 O\n0.591098 0.675719 0.946647 O\n0.091133 0.175763 0.946650 O\n0.657289 0.384698 0.660165 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 2.006859420465397,
"density_atomic": 0.1252362402076651,
"volume": 255.51709271164654,
"volume_molar": 4.808624684048455,
"formula_full": "Mg2 H12 C10 O8",
"formula_reduced": "MgH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.190170815625,
"spacegroup": 1
},
{
"id": "jvasp-112222",
"created_at": "2022-09-04T14:38:45.011140Z",
"updated_at": "2022-09-04T14:38:45.011164Z",
"structure_string": "H20 C12\n1.0\n4.960889 0.017394 1.333263\n1.045104 5.628126 2.002003\n-0.022755 0.038126 8.250153\nH C\n20 12\ndirect\n0.819574 0.911901 0.444015 H\n0.830010 0.515207 0.826609 H\n0.169988 0.484794 0.173390 H\n0.917188 0.772427 0.662707 H\n0.082810 0.227573 0.337292 H\n0.586894 0.382226 0.322608 H\n0.215069 0.635030 0.884262 H\n0.784929 0.364970 0.115737 H\n0.211164 0.198464 0.974976 H\n0.788834 0.801537 0.025024 H\n0.413104 0.617774 0.677391 H\n0.447470 0.752917 0.092090 H\n0.570089 0.211195 0.612787 H\n0.429909 0.788806 0.387212 H\n0.478583 0.952654 0.776875 H\n0.521416 0.047347 0.223124 H\n0.988470 0.105547 0.763533 H\n0.011528 0.894454 0.236466 H\n0.180424 0.088100 0.555984 H\n0.552528 0.247084 0.907909 H\n0.254535 0.540421 0.784815 C\n0.745464 0.459579 0.215184 C\n0.361797 0.274739 0.860280 C\n0.638201 0.725261 0.139719 C\n0.407715 0.144618 0.722294 C\n0.029202 0.448263 0.581275 C\n0.142763 0.185622 0.652681 C\n0.857235 0.814379 0.347318 C\n0.970797 0.551738 0.418724 C\n0.009689 0.418746 0.285462 C\n0.592283 0.855383 0.277705 C\n0.990309 0.581254 0.714537 C\n",
"nsites": 32,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.1858887924289143,
"density_atomic": 0.13910448017727642,
"volume": 230.0429142125316,
"volume_molar": 4.329221281963969,
"formula_full": "H20 C12",
"formula_reduced": "H5C3",
"formula_anonymous": "A3B5",
"energy_above_hull": 4.49475625,
"spacegroup": 2
},
{
"id": "jvasp-22891",
"created_at": "2022-09-04T14:38:31.153864Z",
"updated_at": "2022-09-04T14:38:31.153883Z",
"structure_string": "K8 Er4 F20\n1.0\n6.548286 0.000000 0.000000\n0.000000 7.211832 0.000000\n0.000000 0.000000 10.734595\nK Er F\n8 4 20\ndirect\n0.538820 0.241357 0.170665 K\n0.461180 0.741357 0.829336 K\n0.961181 0.241357 0.670665 K\n0.038820 0.741357 0.329336 K\n0.538817 0.748638 0.170664 K\n0.461184 0.248638 0.829337 K\n0.961184 0.748638 0.670664 K\n0.038816 0.248638 0.329337 K\n0.064879 0.995002 0.003088 Er\n0.935122 0.495002 0.996913 Er\n0.564879 0.495002 0.496912 Er\n0.435122 0.995002 0.503088 Er\n0.849771 0.208941 0.925963 F\n0.849769 0.781065 0.925963 F\n0.150232 0.281065 0.074037 F\n0.896785 0.495004 0.487581 F\n0.103216 0.995003 0.512420 F\n0.603216 0.495004 0.987581 F\n0.396784 0.995003 0.012420 F\n0.150230 0.708941 0.074038 F\n0.349770 0.708941 0.574038 F\n0.373123 0.495003 0.331460 F\n0.341502 0.995001 0.307471 F\n0.658499 0.495001 0.692530 F\n0.158498 0.995001 0.807471 F\n0.841502 0.495001 0.192530 F\n0.349769 0.281065 0.574038 F\n0.626878 0.995003 0.668540 F\n0.126878 0.495003 0.831461 F\n0.873123 0.995003 0.168540 F\n0.650230 0.208941 0.425963 F\n0.650232 0.781065 0.425963 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Er",
"F"
],
"chemical_system": "Er-F-K",
"density": 4.460673969990664,
"density_atomic": 0.06312350042371279,
"volume": 506.94273583058424,
"volume_molar": 9.54025160134773,
"formula_full": "K8 Er4 F20",
"formula_reduced": "K2ErF5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-5596",
"created_at": "2022-09-04T14:38:16.908985Z",
"updated_at": "2022-09-04T14:38:16.909012Z",
"structure_string": "P16 Se16\n1.0\n0.000000 11.156527 0.009819\n7.393310 0.000000 0.000000\n0.000000 -5.064319 -10.344531\nP Se\n16 16\ndirect\n0.735677 0.995980 0.345700 P\n0.173846 0.627078 0.806010 P\n0.173846 0.872922 0.306010 P\n0.826154 0.372922 0.193990 P\n0.669416 0.304965 0.551428 P\n0.330584 0.804965 0.948572 P\n0.330584 0.695035 0.448572 P\n0.669416 0.195035 0.051428 P\n0.826154 0.127078 0.693990 P\n0.168576 0.192075 0.739588 P\n0.168576 0.307925 0.239588 P\n0.831424 0.807925 0.260412 P\n0.735677 0.504020 0.845700 P\n0.264323 0.004020 0.654300 P\n0.264323 0.495980 0.154300 P\n0.831424 0.692075 0.760412 P\n0.102371 0.716711 0.112130 Se\n0.897629 0.216711 0.387870 Se\n0.557532 0.388775 0.669282 Se\n0.442468 0.888775 0.830718 Se\n0.442468 0.611225 0.330718 Se\n0.557532 0.111225 0.169282 Se\n0.804046 0.550688 0.571022 Se\n0.804046 0.949312 0.071022 Se\n0.195954 0.449312 0.428978 Se\n0.670565 0.918304 0.692931 Se\n0.329435 0.418304 0.807069 Se\n0.329435 0.081696 0.307069 Se\n0.670565 0.581696 0.192931 Se\n0.102371 0.783289 0.612130 Se\n0.195954 0.050688 0.928978 Se\n0.897629 0.283289 0.887870 Se\n",
"nsites": 32,
"nelements": 2,
"elements": [
"P",
"Se"
],
"chemical_system": "P-Se",
"density": 3.4245900713057558,
"density_atomic": 0.03751961742531596,
"volume": 852.8871613282587,
"volume_molar": 16.050645430986258,
"formula_full": "P16 Se16",
"formula_reduced": "PSe",
"formula_anonymous": "AB",
"energy_above_hull": 1.4307194333333333,
"spacegroup": 14
},
{
"id": "jvasp-24335",
"created_at": "2022-09-04T14:38:17.146016Z",
"updated_at": "2022-09-04T14:38:17.146044Z",
"structure_string": "Na8 Ti2 As4 O18\n1.0\n6.600197 -0.000000 -3.005680\n-0.015473 7.761373 -0.033977\n0.000529 0.001906 8.750713\nNa Ti As O\n8 2 4 18\ndirect\n0.254867 0.000000 0.000000 Na\n0.370208 0.274529 0.740416 Na\n0.108004 0.230790 0.216008 Na\n0.891996 0.769210 0.783991 Na\n0.500000 0.500000 0.500000 Na\n0.745134 0.000000 0.000000 Na\n0.629793 0.725471 0.259584 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.389586 0.759440 0.779172 As\n0.129608 0.719502 0.259215 As\n0.870393 0.280498 0.740785 As\n0.610414 0.240560 0.220827 As\n0.758853 0.928850 0.517703 O\n0.343366 0.562478 0.686731 O\n0.383118 0.784833 0.367813 O\n0.504697 0.217104 0.009393 O\n0.140901 0.503214 0.281800 O\n0.241148 0.071150 0.482296 O\n0.984696 0.784833 0.367813 O\n0.838816 0.125990 0.283143 O\n0.495304 0.782896 0.990607 O\n0.161185 0.874010 0.716857 O\n0.015304 0.215167 0.632186 O\n0.616882 0.215167 0.632186 O\n0.859100 0.496786 0.718199 O\n0.555673 0.874010 0.716857 O\n0.965168 0.181742 0.930334 O\n0.444328 0.125990 0.283143 O\n0.034833 0.818258 0.069665 O\n0.656635 0.437523 0.313269 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Ti",
"As",
"O"
],
"chemical_system": "As-Na-O-Ti",
"density": 3.212780028370789,
"density_atomic": 0.07138362990966149,
"volume": 448.28205066759887,
"volume_molar": 8.436305029067913,
"formula_full": "Na8 Ti2 As4 O18",
"formula_reduced": "Na4TiAs2O9",
"formula_anonymous": "AB2C4D9",
"energy_above_hull": 2.0037718333333334,
"spacegroup": 12
},
{
"id": "jvasp-22941",
"created_at": "2022-09-04T14:38:27.144167Z",
"updated_at": "2022-09-04T14:38:27.144185Z",
"structure_string": "Rb12 Sb4 Se16\n1.0\n9.867333 0.000000 0.000000\n-0.000000 10.243874 0.000000\n0.000000 0.000000 11.466230\nRb Sb Se\n12 4 16\ndirect\n0.937618 0.305150 0.955316 Rb\n0.437618 0.194850 0.955316 Rb\n0.562382 0.805150 0.455316 Rb\n0.062382 0.694850 0.044684 Rb\n0.139526 0.912312 0.750000 Rb\n0.639526 0.587687 0.750000 Rb\n0.360474 0.412312 0.250000 Rb\n0.860474 0.087687 0.250000 Rb\n0.062382 0.694850 0.455316 Rb\n0.437618 0.194850 0.544684 Rb\n0.562382 0.805150 0.044684 Rb\n0.937618 0.305150 0.544684 Rb\n0.723231 0.022035 0.750000 Sb\n0.223231 0.477964 0.750000 Sb\n0.776769 0.522035 0.250000 Sb\n0.276769 0.977964 0.250000 Sb\n0.819528 0.763854 0.250000 Se\n0.180472 0.236146 0.750000 Se\n0.004175 0.405910 0.250000 Se\n0.504175 0.094090 0.250000 Se\n0.495825 0.905910 0.750000 Se\n-0.004175 0.594090 0.750000 Se\n0.646785 0.466952 0.432837 Se\n0.146785 0.033048 0.067163 Se\n0.353214 0.533047 0.932837 Se\n0.353214 0.533047 0.567163 Se\n0.853214 0.966952 0.932837 Se\n0.146785 0.033048 0.432837 Se\n0.646785 0.466952 0.067163 Se\n0.319528 0.736146 0.250000 Se\n0.853214 0.966952 0.567163 Se\n0.680472 0.263854 0.750000 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"Se"
],
"chemical_system": "Rb-Sb-Se",
"density": 3.9772787058252574,
"density_atomic": 0.02760993069083816,
"volume": 1159.0032716242422,
"volume_molar": 21.811502634442814,
"formula_full": "Rb12 Sb4 Se16",
"formula_reduced": "Rb3SbSe4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.5217461958333334,
"spacegroup": 62
}
]
}