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=4494",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4492",
"results": [
{
"id": "jvasp-112698",
"created_at": "2022-09-04T14:38:41.774240Z",
"updated_at": "2022-09-04T14:38:41.774269Z",
"structure_string": "Ca3 Mg2 Fe1 C6 O18\n1.0\n4.845328 -0.003600 -0.007498\n-2.420066 5.386620 -1.022657\n0.015407 0.058882 12.384681\nCa Mg Fe C O\n3 2 1 6 18\ndirect\n0.661167 0.831896 0.831559 Ca\n0.338830 0.168103 0.168437 Ca\n-0.000002 0.500000 0.499998 Ca\n0.666590 0.834122 0.333586 Mg\n0.333407 0.165878 0.666410 Mg\n-0.000002 0.500000 -0.000002 Fe\n0.009560 0.518664 0.248927 C\n0.340610 0.184707 0.913633 C\n0.676980 0.851474 0.580794 C\n0.323018 0.148526 0.419202 C\n0.659387 0.815292 0.086363 C\n0.990437 0.481336 0.751069 C\n0.209181 0.601512 0.332091 O\n0.749290 0.530041 0.259742 O\n0.066753 0.415011 0.155947 O\n0.408806 0.094179 0.820151 O\n0.735080 0.754966 0.486556 O\n0.532885 0.264911 0.999113 O\n0.876336 0.930859 0.663853 O\n0.924961 0.812140 0.077236 O\n0.467113 0.735087 0.000883 O\n0.585006 0.140336 0.406846 O\n0.933244 0.584989 0.844050 O\n0.264917 0.245034 0.513440 O\n0.591192 0.905821 0.179846 O\n0.414992 0.859665 0.593150 O\n0.790816 0.398489 0.667906 O\n0.123661 0.069141 0.336144 O\n0.250708 0.469959 0.740254 O\n0.075036 0.187860 0.922760 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Fe",
"C",
"O"
],
"chemical_system": "C-Ca-Fe-Mg-O",
"density": 3.00220277309259,
"density_atomic": 0.09275719203468334,
"volume": 323.4250556957625,
"volume_molar": 6.492370702369072,
"formula_full": "Ca3 Mg2 Fe1 C6 O18",
"formula_reduced": "Ca3Mg2Fe(CO3)6",
"formula_anonymous": "AB2C3D6E18",
"energy_above_hull": 3.3590972620000006,
"spacegroup": 2
},
{
"id": "jvasp-120720",
"created_at": "2022-09-04T14:38:48.616479Z",
"updated_at": "2022-09-04T14:38:48.616508Z",
"structure_string": "Bi6 As4 O20\n1.0\n6.667483 0.027356 -2.009026\n-1.014472 6.624089 -2.609967\n0.041153 -0.060801 9.558196\nBi As O\n6 4 20\ndirect\n0.234811 0.605606 0.487656 Bi\n0.765188 0.394395 0.512344 Bi\n0.263220 0.218709 0.686836 Bi\n0.736780 0.781292 0.313163 Bi\n0.202572 0.817201 0.900152 Bi\n0.797428 0.182799 0.099848 Bi\n0.690424 0.631772 0.902095 As\n0.309576 0.368229 0.097905 As\n0.235716 0.972245 0.291871 As\n0.764284 0.027756 0.708129 As\n0.397450 0.833449 0.204107 O\n0.389277 0.134424 0.042866 O\n0.610723 0.865576 0.957134 O\n0.263770 0.432431 0.934802 O\n0.736230 0.567570 0.065197 O\n0.516746 0.501610 0.261962 O\n0.483253 0.498391 0.738038 O\n0.602550 0.166552 0.795892 O\n0.876022 0.141810 0.613664 O\n0.049426 0.970817 0.127466 O\n0.645824 0.797706 0.557396 O\n0.354175 0.202295 0.442604 O\n0.950573 0.029183 0.872534 O\n0.884419 0.602779 0.822229 O\n0.793347 0.124899 0.312806 O\n0.206652 0.875101 0.687194 O\n0.901487 0.539713 0.378294 O\n0.098513 0.460287 0.621706 O\n0.123978 0.858191 0.386336 O\n0.115580 0.397222 0.177771 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-O",
"density": 7.376236210586635,
"density_atomic": 0.07112792004146216,
"volume": 421.77530261692294,
"volume_molar": 8.46663413816902,
"formula_full": "Bi6 As4 O20",
"formula_reduced": "Bi3(AsO5)2",
"formula_anonymous": "A2B3C10",
"energy_above_hull": 2.51664076,
"spacegroup": 2
},
{
"id": "jvasp-116572",
"created_at": "2022-09-04T14:38:42.209791Z",
"updated_at": "2022-09-04T14:38:42.209822Z",
"structure_string": "As4 H12 C2 O12\n1.0\n7.273685 -0.225141 0.000000\n-3.552788 6.350975 0.000000\n-0.000000 -0.000000 7.032647\nAs H C O\n4 12 2 12\ndirect\n0.758706 0.505008 0.035696 As\n0.505007 0.758706 0.964305 As\n0.258706 0.005008 0.464305 As\n0.005008 0.258706 0.535696 As\n0.908460 0.886770 0.626978 H\n0.408460 0.386771 0.873023 H\n0.386770 0.408461 0.126977 H\n0.245460 0.582209 0.411983 H\n0.582209 0.245461 0.588018 H\n0.886770 0.908460 0.373023 H\n0.082208 0.745460 0.911983 H\n0.957684 0.324467 0.848911 H\n0.324467 0.957684 0.151090 H\n0.457684 0.824467 0.651090 H\n0.824467 0.457685 0.348910 H\n0.745460 0.082209 0.088018 H\n0.483915 0.483915 -0.000000 C\n0.983914 0.983915 0.500000 C\n0.283608 0.764068 0.026091 O\n0.764068 0.283609 0.973910 O\n0.219446 0.432826 0.388538 O\n0.432826 0.219446 0.611462 O\n0.719445 0.932826 0.111462 O\n0.584886 0.841401 0.729992 O\n0.084886 0.341402 0.770009 O\n0.341402 0.084887 0.229991 O\n0.841401 0.584886 0.270009 O\n0.264068 0.783608 0.526091 O\n0.932825 0.719446 0.888538 O\n0.783608 0.264069 0.473910 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"As",
"H",
"C",
"O"
],
"chemical_system": "As-C-H-O",
"density": 2.745283308933335,
"density_atomic": 0.09397088805347467,
"volume": 319.2478077138989,
"volume_molar": 6.408517451248376,
"formula_full": "As4 H12 C2 O12",
"formula_reduced": "As2H6CO6",
"formula_anonymous": "AB2C6D6",
"energy_above_hull": 3.3048076333333336,
"spacegroup": 41
},
{
"id": "jvasp-112643",
"created_at": "2022-09-04T14:38:41.584226Z",
"updated_at": "2022-09-04T14:38:41.584255Z",
"structure_string": "Sr6 Zr2 Ti4 O18\n1.0\n5.523316 -0.017177 1.254556\n-0.355629 5.511882 1.254556\n-0.001124 -0.001195 12.567586\nSr Zr Ti O\n6 2 4 18\ndirect\n0.419419 0.920587 0.160613 Sr\n0.079413 0.580582 0.839387 Sr\n0.751601 0.248400 0.500000 Sr\n0.580582 0.079413 0.839387 Sr\n0.248401 0.751600 0.500000 Sr\n0.920588 0.419418 0.160613 Sr\n0.334388 0.334387 0.333661 Zr\n0.665613 0.665613 0.666340 Zr\n0.000000 0.000000 0.000000 Ti\n0.165307 0.165307 0.671127 Ti\n0.834694 0.834693 0.328873 Ti\n0.500000 0.500000 0.000000 Ti\n0.750382 0.249618 0.000000 O\n0.921625 0.406907 0.668686 O\n0.593093 0.078376 0.331315 O\n0.249619 0.750381 0.000000 O\n0.063092 0.063092 0.359056 O\n0.392748 0.392748 0.698308 O\n0.739053 0.739052 0.022877 O\n0.607253 0.607252 0.301693 O\n0.955541 0.955540 0.163457 O\n0.260948 0.260948 0.977124 O\n0.709886 0.709886 0.494006 O\n0.044460 0.044460 0.836544 O\n0.381486 0.381485 0.160053 O\n0.078376 0.593093 0.331315 O\n0.290115 0.290114 0.505995 O\n0.618515 0.618515 0.839947 O\n0.936909 0.936908 0.640944 O\n0.406908 0.921624 0.668686 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti-Zr",
"density": 5.1551953496551715,
"density_atomic": 0.07842199387058171,
"volume": 382.54574411240316,
"volume_molar": 7.679147727279444,
"formula_full": "Sr6 Zr2 Ti4 O18",
"formula_reduced": "Sr3ZrTi2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.416188773111111,
"spacegroup": 12
},
{
"id": "jvasp-116577",
"created_at": "2022-09-04T14:38:44.061766Z",
"updated_at": "2022-09-04T14:38:44.061790Z",
"structure_string": "Mo2 H16 N4 O8\n1.0\n6.520187 0.021370 2.910813\n3.193702 5.684502 2.910813\n0.059441 0.034915 7.701757\nMo H N O\n2 16 4 8\ndirect\n0.832639 0.832639 0.724482 Mo\n0.167361 0.167361 0.275517 Mo\n0.909607 0.909606 0.254478 H\n0.090393 0.090394 0.745521 H\n0.095309 0.346599 0.695125 H\n0.904691 0.653401 0.304874 H\n0.346599 0.095310 0.695125 H\n0.139619 0.139620 0.913118 H\n0.860381 0.860381 0.086881 H\n0.653401 0.904690 0.304874 H\n0.416004 0.670570 0.638074 H\n0.670569 0.416004 0.638074 H\n0.583996 0.329431 0.361926 H\n0.563797 0.563797 0.158249 H\n0.436203 0.436203 0.841750 H\n0.420144 0.420144 0.206428 H\n0.579855 0.579856 0.793572 H\n0.329430 0.583996 0.361926 H\n0.167278 0.167279 0.761863 N\n0.832722 0.832721 0.238137 N\n0.476356 0.476356 0.271244 N\n0.523643 0.523644 0.728756 N\n0.680539 0.680540 0.908279 O\n0.929494 0.929495 0.832962 O\n0.070505 0.070506 0.167038 O\n0.363258 0.922619 0.423444 O\n0.077381 0.636743 0.576556 O\n0.636742 0.077381 0.576556 O\n0.922619 0.363258 0.423444 O\n0.319461 0.319461 0.091720 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Mo",
"H",
"N",
"O"
],
"chemical_system": "H-Mo-N-O",
"density": 2.295297200891097,
"density_atomic": 0.1057773896131035,
"volume": 283.61448613668244,
"volume_molar": 5.693221190300568,
"formula_full": "Mo2 H16 N4 O8",
"formula_reduced": "MoH8(NO2)2",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 3.7859804266666672,
"spacegroup": 12
},
{
"id": "jvasp-116879",
"created_at": "2022-09-04T14:38:34.551508Z",
"updated_at": "2022-09-04T14:38:34.551518Z",
"structure_string": "V6 O2 F22\n1.0\n5.036367 0.013657 -0.005418\n-0.009544 5.290221 -0.879637\n-0.009073 0.105591 13.954754\nV O F\n6 2 22\ndirect\n0.024065 0.778587 0.663328 V\n0.494334 0.691455 0.333188 V\n0.000000 0.500000 -0.000000 V\n0.505668 0.308545 0.666812 V\n0.975937 0.221413 0.336671 V\n0.500000 0.000000 -0.000000 V\n0.796698 0.481876 0.362531 O\n0.203304 0.518124 0.637469 O\n0.185319 0.180088 0.968183 F\n0.607208 0.304729 0.546320 F\n0.892793 0.126604 0.213954 F\n0.610279 0.973195 0.879884 F\n0.686537 -0.001402 0.365581 F\n0.389723 0.026806 0.120115 F\n0.107208 0.873397 0.786046 F\n0.292929 0.368664 0.300561 F\n0.111162 0.191190 0.450776 F\n0.806126 0.137895 0.697449 F\n0.392794 0.695272 0.453680 F\n0.389912 0.361216 0.786767 F\n0.111458 0.523673 0.120034 F\n0.313464 0.001402 0.634419 F\n0.888544 0.476327 0.879966 F\n0.610090 0.638784 0.213232 F\n0.888840 0.808810 0.549224 F\n0.314405 0.680155 0.968696 F\n0.707073 0.631337 0.699438 F\n0.814683 0.819912 0.031817 F\n0.685597 0.319845 0.031304 F\n0.193876 0.862105 0.302551 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.370442641940836,
"density_atomic": 0.08058604950156603,
"volume": 372.2728708697528,
"volume_molar": 7.472932098356517,
"formula_full": "V6 O2 F22",
"formula_reduced": "V3OF11",
"formula_anonymous": "AB3C11",
"energy_above_hull": 0.9578179471666666,
"spacegroup": 2
},
{
"id": "jvasp-112108",
"created_at": "2022-09-04T14:38:41.589187Z",
"updated_at": "2022-09-04T14:38:41.589217Z",
"structure_string": "Ti1 H16 C9 O4\n1.0\n4.556527 -0.102920 -1.052477\n-2.181343 6.590066 -0.640428\n-0.214904 0.274289 8.627007\nTi H C O\n1 16 9 4\ndirect\n0.154655 0.655174 0.382808 Ti\n0.966116 0.221776 0.969341 H\n0.044569 0.264187 0.404342 H\n0.728853 0.958629 0.439794 H\n0.486781 0.004233 0.560280 H\n0.397931 0.038052 0.351003 H\n0.797887 0.060202 0.783787 H\n0.930784 0.303204 0.196816 H\n0.334085 0.333441 0.294472 H\n0.398563 0.230873 0.701285 H\n0.989038 0.377810 0.690409 H\n0.035819 0.563027 0.847843 H\n0.642809 0.719587 0.911865 H\n0.932667 0.904244 0.062597 H\n0.486480 0.072954 0.056804 H\n0.295889 0.919032 0.866999 H\n0.535303 0.381734 0.892645 H\n0.526237 0.992497 0.954963 C\n0.677840 0.833765 0.014432 C\n0.858462 0.456817 0.744471 C\n0.609070 0.304266 0.802814 C\n0.567879 0.720187 0.144033 C\n0.751661 0.582932 0.619793 C\n0.118476 0.351973 0.310645 C\n0.490833 0.948934 0.439831 C\n0.741370 0.144209 0.877508 C\n0.961992 0.684527 0.554690 O\n0.758503 0.644672 0.234738 O\n0.302174 0.700870 0.162479 O\n0.477147 0.588126 0.583403 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.5251910935858721,
"density_atomic": 0.1167139090795561,
"volume": 257.03877315557133,
"volume_molar": 5.1597455757352,
"formula_full": "Ti1 H16 C9 O4",
"formula_reduced": "TiH16C9O4",
"formula_anonymous": "AB4C9D16",
"energy_above_hull": 4.656605077777778,
"spacegroup": 1
},
{
"id": "jvasp-113174",
"created_at": "2022-09-04T14:38:44.222771Z",
"updated_at": "2022-09-04T14:38:44.222788Z",
"structure_string": "Fe4 P6 O20\n1.0\n8.388048 -0.000000 0.000000\n0.000000 4.668585 0.623421\n-0.000000 -0.021032 8.932542\nFe P O\n4 6 20\ndirect\n0.429344 0.044618 0.672538 Fe\n0.929344 0.955382 0.327462 Fe\n0.570656 0.955382 0.327462 Fe\n0.070656 0.044618 0.672538 Fe\n0.750000 0.387099 0.537270 P\n0.250000 0.467250 0.853419 P\n0.250000 0.337023 0.185857 P\n0.250000 0.612901 0.462730 P\n0.750000 0.662977 0.814143 P\n0.750000 0.532750 0.146581 P\n0.902220 0.694894 0.175102 O\n0.597020 0.220971 0.508205 O\n0.750000 0.694551 0.455172 O\n0.097780 0.305105 0.824897 O\n0.597781 0.694894 0.175102 O\n0.402598 0.172811 0.209453 O\n0.097020 0.779028 0.491794 O\n0.750000 0.225739 0.233932 O\n0.097403 0.172811 0.209453 O\n0.402220 0.305105 0.824897 O\n0.902981 0.220971 0.508205 O\n0.902598 0.827188 0.790547 O\n0.250000 0.529546 0.025723 O\n0.402980 0.779028 0.491794 O\n0.597403 0.827188 0.790547 O\n0.250000 0.305448 0.544828 O\n0.750000 0.470454 0.974276 O\n0.250000 0.597792 0.285214 O\n0.750000 0.402208 0.714786 O\n0.250000 0.774261 0.766068 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.4605432613323805,
"density_atomic": 0.08573605251988124,
"volume": 349.91114144243267,
"volume_molar": 7.024047157528663,
"formula_full": "Fe4 P6 O20",
"formula_reduced": "Fe2P3O10",
"formula_anonymous": "A2B3C10",
"energy_above_hull": 3.1728281666666667,
"spacegroup": 11
},
{
"id": "jvasp-20949",
"created_at": "2022-09-04T14:38:31.318127Z",
"updated_at": "2022-09-04T14:38:31.318154Z",
"structure_string": "Sr6 Si6 O18\n1.0\n6.778771 0.000410 2.276118\n2.987896 6.084753 2.276118\n-0.020733 -0.012918 10.990346\nSr Si O\n6 6 18\ndirect\n0.327945 0.845136 0.500899 Sr\n0.672056 0.154864 0.499102 Sr\n0.845136 0.327944 0.000899 Sr\n0.500000 0.000000 0.000000 Sr\n0.000001 0.500000 0.500000 Sr\n0.154865 0.672056 0.999102 Sr\n0.581885 0.667904 0.753871 Si\n0.332096 0.418116 0.746130 Si\n0.418117 0.332095 0.246130 Si\n0.667905 0.581883 0.253871 Si\n0.833787 0.166213 0.750000 Si\n0.166214 0.833786 0.250000 Si\n0.181623 0.371680 0.884823 O\n0.628320 0.818377 0.615178 O\n0.719445 0.534713 0.396005 O\n0.632982 0.367018 0.250000 O\n0.534714 0.719444 0.896005 O\n0.371681 0.181622 0.384823 O\n0.818378 0.628319 0.115177 O\n0.797948 0.417151 0.751722 O\n0.582849 0.202052 0.748279 O\n0.202053 0.582849 0.248279 O\n0.417152 0.797947 0.251722 O\n0.983500 0.111345 0.610224 O\n0.888655 0.016500 0.889777 O\n0.016501 0.888654 0.389777 O\n0.111346 0.983500 0.110224 O\n0.367019 0.632982 0.750000 O\n0.280556 0.465286 0.603995 O\n0.465287 0.280555 0.103995 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sr",
"Si",
"O"
],
"chemical_system": "O-Si-Sr",
"density": 3.5948829827972566,
"density_atomic": 0.06612218094525393,
"volume": 453.70554284709084,
"volume_molar": 9.107595475391307,
"formula_full": "Sr6 Si6 O18",
"formula_reduced": "SrSiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.4466550819999997,
"spacegroup": 15
},
{
"id": "jvasp-111891",
"created_at": "2022-09-04T14:38:42.050505Z",
"updated_at": "2022-09-04T14:38:42.050532Z",
"structure_string": "Li16 Co2 O10 F2\n1.0\n5.242851 0.061337 0.526847\n-0.243894 5.666584 0.768663\n0.069022 -0.067978 8.508974\nLi Co O F\n16 2 10 2\ndirect\n0.345658 0.234781 0.120872 Li\n0.141882 0.275478 0.381361 Li\n0.345116 0.914350 0.449965 Li\n0.845165 0.414369 0.949945 Li\n0.810879 0.057174 0.285441 Li\n0.310911 0.557160 0.785454 Li\n0.019142 0.318493 0.662249 Li\n0.519145 0.818459 0.162280 Li\n0.641931 0.775497 0.881361 Li\n0.505905 0.151975 0.859675 Li\n0.183494 0.942349 0.705020 Li\n0.683468 0.442305 0.204980 Li\n0.666969 0.099346 0.562519 Li\n0.167009 0.599325 0.062479 Li\n0.845667 0.734809 0.620821 Li\n0.005820 0.651984 0.359560 Li\n0.987124 -0.000391 0.974939 Co\n0.487082 0.499595 0.474925 Co\n0.329956 0.198808 0.557546 O\n0.829991 0.698819 0.057553 O\n0.797389 0.345854 0.405997 O\n0.297433 0.845871 0.906011 O\n0.190252 0.647975 0.580899 O\n0.833447 0.013392 0.747782 O\n0.671743 0.798908 0.432737 O\n0.171799 0.298922 0.932780 O\n0.333423 0.513349 0.247769 O\n0.690250 0.147998 0.080889 O\n0.670999 0.501546 0.773087 F\n0.170952 0.001493 0.273095 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.801991820633756,
"density_atomic": 0.11857672215580482,
"volume": 253.0007530532111,
"volume_molar": 5.07868715757479,
"formula_full": "Li16 Co2 O10 F2",
"formula_reduced": "Li8CoO5F",
"formula_anonymous": "ABC5D8",
"energy_above_hull": 1.584587912166667,
"spacegroup": 1
},
{
"id": "jvasp-112093",
"created_at": "2022-09-04T14:38:44.005383Z",
"updated_at": "2022-09-04T14:38:44.005393Z",
"structure_string": "H12 C14 O4\n1.0\n5.914565 -0.027223 2.308017\n0.687643 4.969047 3.361943\n0.249072 -0.184402 8.924809\nH C O\n12 14 4\ndirect\n0.128906 0.964201 0.553590 H\n0.406866 0.254453 0.864424 H\n0.406865 0.754453 0.364424 H\n0.684250 0.275099 0.517120 H\n0.960650 0.576149 0.817321 H\n0.960651 0.076149 0.317321 H\n0.684248 0.775100 0.017120 H\n0.068680 0.920594 0.819329 H\n0.038288 0.118641 0.922661 H\n0.038288 0.618640 0.422661 H\n0.128906 0.464199 0.053590 H\n0.068681 0.420593 0.319328 H\n0.698502 0.898353 0.334623 C\n0.465392 0.370235 0.897575 C\n0.465393 0.870235 0.397574 C\n0.311083 0.487893 0.003783 C\n0.311082 0.987895 0.503783 C\n0.698503 0.398353 0.834623 C\n0.392705 0.629193 0.048451 C\n0.625316 0.164288 0.480218 C\n0.778306 0.550947 0.871187 C\n0.778306 0.050946 0.371187 C\n0.625316 0.664289 0.980217 C\n0.051839 0.622347 0.295434 C\n0.051843 0.122347 0.795434 C\n0.392705 0.129193 0.548451 C\n0.847840 0.764553 0.237760 O\n0.252092 0.243536 0.659835 O\n0.252092 0.743537 0.159834 O\n0.847840 0.264553 0.737760 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.5423445113326264,
"density_atomic": 0.11408590526686369,
"volume": 262.9597401171126,
"volume_molar": 5.278601897327569,
"formula_full": "H12 C14 O4",
"formula_reduced": "H6C7O2",
"formula_anonymous": "A2B6C7",
"energy_above_hull": 5.1624398000000005,
"spacegroup": 1
},
{
"id": "jvasp-120547",
"created_at": "2022-09-04T14:38:45.229895Z",
"updated_at": "2022-09-04T14:38:45.229921Z",
"structure_string": "Ba6 Ti3 Fe3 O18\n1.0\n5.681641 -0.000000 0.000000\n-2.840820 4.920446 0.000000\n-0.000000 -0.000000 13.850197\nBa Ti Fe O\n6 3 3 18\ndirect\n0.666667 0.333334 0.589891 Ba\n0.333334 0.666667 0.407680 Ba\n0.333334 0.666667 0.090316 Ba\n0.666667 0.333334 0.903997 Ba\n0.000000 0.000000 0.746983 Ba\n0.000000 0.000000 0.251151 Ba\n0.666667 0.333334 0.154107 Ti\n0.000000 0.000000 0.495715 Ti\n0.000000 0.000000 0.994052 Ti\n0.333334 0.666667 0.840077 Fe\n0.666667 0.333334 0.343082 Fe\n0.333334 0.666667 0.656506 Fe\n0.168492 0.336985 0.917310 O\n0.518508 0.037016 0.255020 O\n0.044133 0.522067 0.750386 O\n0.477934 0.522067 0.750386 O\n0.477934 0.955867 0.750386 O\n0.663016 0.831509 0.917310 O\n0.168492 0.831509 0.917310 O\n0.331067 0.165534 0.080625 O\n0.659349 0.829675 0.584411 O\n0.834467 0.668934 0.080625 O\n0.334053 0.167027 0.421446 O\n0.832973 0.167027 0.421446 O\n0.832973 0.665948 0.421446 O\n0.518508 0.481493 0.255020 O\n0.170326 0.829675 0.584411 O\n0.170326 0.340652 0.584411 O\n0.834466 0.165534 0.080625 O\n0.962984 0.481493 0.255020 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Ti",
"density": 6.103042584362228,
"density_atomic": 0.07747954205477647,
"volume": 387.19898445954425,
"volume_molar": 7.772555955148094,
"formula_full": "Ba6 Ti3 Fe3 O18",
"formula_reduced": "Ba2TiFeO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.2668216773333327,
"spacegroup": 156
}
]
}