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=67",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=65",
"results": [
{
"id": "jvasp-97355",
"created_at": "2022-09-04T14:36:17.401509Z",
"updated_at": "2022-09-04T14:36:17.401534Z",
"structure_string": "Sc4 U12 S24\n1.0\n3.768893 0.000000 0.000000\n0.000000 13.373972 0.000000\n0.000000 0.000000 16.437898\nSc U S\n4 12 24\ndirect\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.000000 0.948764 0.784251 U\n0.500000 0.678733 0.849796 U\n0.000000 0.178733 0.650205 U\n0.500000 0.321267 0.150205 U\n0.500000 0.251124 0.900967 U\n0.500000 0.748876 0.099033 U\n0.000000 0.751124 0.599033 U\n0.000000 0.248876 0.400967 U\n0.500000 0.551236 0.284251 U\n0.500000 0.448764 0.715749 U\n0.000000 0.821267 0.349796 U\n0.000000 0.051236 0.215749 U\n0.000000 0.626596 0.392466 S\n0.500000 0.873404 0.892466 S\n0.500000 0.126596 0.107534 S\n0.000000 0.373404 0.607534 S\n0.500000 0.813813 0.712882 S\n0.000000 0.092469 0.921727 S\n0.500000 0.186187 0.287118 S\n0.000000 0.313813 0.787118 S\n0.000000 0.686187 0.212882 S\n0.500000 0.525200 0.106242 S\n0.500000 0.474800 0.893759 S\n0.000000 0.025200 0.393759 S\n0.000000 0.974800 0.606242 S\n0.500000 0.407531 0.421727 S\n0.500000 0.810877 0.476540 S\n0.000000 0.310877 0.023460 S\n0.000000 0.689123 0.976540 S\n0.500000 0.899910 0.245381 S\n0.500000 0.100090 0.754619 S\n0.000000 0.399910 0.254619 S\n0.000000 0.600090 0.745382 S\n0.000000 0.907530 0.078273 S\n0.500000 0.189123 0.523460 S\n0.500000 0.592469 0.578273 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sc",
"U",
"S"
],
"chemical_system": "S-Sc-U",
"density": 7.627226390852902,
"density_atomic": 0.048276913070191003,
"volume": 828.5533903512639,
"volume_molar": 12.474162859676344,
"formula_full": "Sc4 U12 S24",
"formula_reduced": "Sc(US2)3",
"formula_anonymous": "AB3C6",
"energy_above_hull": 3.645356325,
"spacegroup": 58
},
{
"id": "jvasp-5677",
"created_at": "2022-09-04T14:36:45.389458Z",
"updated_at": "2022-09-04T14:36:45.389467Z",
"structure_string": "Al16 Te24\n1.0\n0.000000 7.266691 -0.020945\n12.947807 0.000000 0.000000\n0.000000 0.024808 -14.375663\nAl Te\n16 24\ndirect\n0.418392 0.249668 0.686538 Al\n0.569076 0.431784 0.317572 Al\n0.430925 0.931784 0.182428 Al\n0.569076 0.068216 0.817572 Al\n0.920232 0.092273 0.193848 Al\n0.079768 0.592273 0.306152 Al\n0.079768 0.907727 0.806152 Al\n0.920232 0.407727 0.693848 Al\n0.430925 0.568216 0.682428 Al\n0.069199 0.908778 0.325975 Al\n0.069199 0.591222 0.825975 Al\n0.930801 0.091222 0.674025 Al\n0.418392 0.250332 0.186538 Al\n0.581608 0.750332 0.313462 Al\n0.581608 0.749668 0.813462 Al\n0.930801 0.408778 0.174025 Al\n0.088409 0.918807 0.626917 Te\n0.088409 0.581193 0.126917 Te\n0.911591 0.081193 0.373084 Te\n0.595156 0.405805 0.602545 Te\n0.573567 0.072067 0.629071 Te\n0.404844 0.594195 0.397455 Te\n0.595156 0.094195 0.102545 Te\n0.426434 0.572067 0.870929 Te\n0.911591 0.418807 0.873083 Te\n0.404844 0.905805 0.897455 Te\n0.926270 0.413822 0.362261 Te\n0.090654 0.242957 0.098725 Te\n0.073730 0.586178 0.637740 Te\n0.926270 0.086178 0.862260 Te\n0.416634 0.258372 0.365548 Te\n0.583366 0.758372 0.134452 Te\n0.583367 0.741629 0.634452 Te\n0.416634 0.241628 0.865548 Te\n0.426433 0.927933 0.370929 Te\n0.909346 0.742957 0.401275 Te\n0.909346 0.757043 0.901275 Te\n0.090655 0.257043 0.598725 Te\n0.073730 0.913822 0.137740 Te\n0.573567 0.427933 0.129071 Te\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"Te"
],
"chemical_system": "Al-Te",
"density": 4.289694540130683,
"density_atomic": 0.029573406837190664,
"volume": 1352.5665210034967,
"volume_molar": 20.363364941866386,
"formula_full": "Al16 Te24",
"formula_reduced": "Al2Te3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.2046777800000004,
"spacegroup": 14
},
{
"id": "jvasp-33740",
"created_at": "2022-09-04T14:38:01.174780Z",
"updated_at": "2022-09-04T14:38:01.174800Z",
"structure_string": "Sn2 H20 Cl8 O10\n1.0\n6.197766 4.856061 -0.066146\n-6.197766 4.856061 0.066146\n-2.179236 0.000000 8.304115\nSn H Cl O\n2 20 8 10\ndirect\n0.743245 0.743246 0.750000 Sn\n0.256754 0.256754 0.250000 Sn\n0.869167 0.428659 0.249611 H\n0.571341 0.130833 0.749611 H\n0.614441 0.382848 0.335928 H\n0.531871 0.306162 0.513986 H\n0.398088 0.210041 0.721507 H\n0.617152 0.385559 0.835929 H\n0.908101 0.843184 0.342078 H\n0.843184 0.908101 0.157922 H\n0.693838 0.468129 0.013985 H\n0.789959 0.601912 0.221507 H\n0.156816 0.091899 0.842078 H\n0.091899 0.156817 0.657922 H\n0.382848 0.614441 0.164072 H\n0.601912 0.789959 0.278493 H\n0.468129 0.693838 0.486015 H\n0.385559 0.617152 0.664072 H\n0.210040 0.398088 0.778493 H\n0.428659 0.869167 0.250390 H\n0.130833 0.571341 0.750390 H\n0.306162 0.531871 0.986015 H\n0.978110 0.209387 0.061675 Cl\n0.790612 0.021890 0.561675 Cl\n0.413671 0.132296 0.098123 Cl\n0.867704 0.586329 0.598123 Cl\n0.132296 0.413671 0.401878 Cl\n0.209387 0.978110 0.438325 Cl\n0.021890 0.790613 0.938326 Cl\n0.586329 0.867704 0.901878 Cl\n0.527107 0.242117 0.710134 O\n0.242117 0.527107 0.789867 O\n0.472893 0.757883 0.289867 O\n0.492646 0.654375 0.607268 O\n0.185437 0.185438 0.750000 O\n0.345625 0.507354 0.107268 O\n0.654374 0.492646 0.892733 O\n0.814562 0.814562 0.250000 O\n0.507354 0.345625 0.392733 O\n0.757883 0.472893 0.210133 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sn",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sn",
"density": 2.33595479655768,
"density_atomic": 0.08024821903767342,
"volume": 498.45342961719257,
"volume_molar": 7.504391788648716,
"formula_full": "Sn2 H20 Cl8 O10",
"formula_reduced": "SnH10Cl4O5",
"formula_anonymous": "AB4C5D10",
"energy_above_hull": 2.3890482735,
"spacegroup": 15
},
{
"id": "jvasp-62144",
"created_at": "2022-09-04T14:35:49.200090Z",
"updated_at": "2022-09-04T14:35:49.200109Z",
"structure_string": "P4 Au4 Cl32\n1.0\n-5.663533 6.046486 7.976217\n5.663533 -6.046486 7.976217\n5.663533 6.046486 -7.976217\nP Au Cl\n4 4 32\ndirect\n0.749860 0.749860 -0.000000 P\n0.250141 0.250141 -0.000000 P\n0.249859 0.749859 0.500000 P\n0.750141 0.250141 0.500000 P\n0.250000 0.325616 0.575617 Au\n0.750000 0.674383 0.424383 Au\n0.250000 0.835338 0.085338 Au\n0.750001 0.164662 0.914662 Au\n0.223093 0.414148 0.992523 Cl\n0.441957 0.323537 0.765494 Cl\n0.558043 0.676463 0.234506 Cl\n0.941957 0.676463 0.618420 Cl\n0.105163 0.690752 0.085589 Cl\n0.394837 0.980426 0.085589 Cl\n0.894837 0.309247 0.914411 Cl\n0.605164 0.019574 0.914411 Cl\n0.250000 0.629876 0.879876 Cl\n0.750000 0.370124 0.120124 Cl\n0.250000 0.039605 0.289605 Cl\n0.750000 0.960395 0.710395 Cl\n0.058043 0.323537 0.381580 Cl\n0.604983 0.529466 0.424484 Cl\n0.895018 0.819502 0.424484 Cl\n0.395018 0.470534 0.575516 Cl\n0.421626 0.230570 0.007477 Cl\n0.078374 0.585852 0.308944 Cl\n0.723093 0.230570 0.308945 Cl\n0.776907 0.585852 0.007477 Cl\n0.578374 0.769430 0.992523 Cl\n0.921627 0.414148 0.691056 Cl\n0.276907 0.769430 0.691055 Cl\n0.238438 0.931384 0.526653 Cl\n0.095269 0.068615 0.807054 Cl\n0.404731 0.711784 0.473346 Cl\n0.761562 0.068616 0.473347 Cl\n0.738439 0.711784 0.807054 Cl\n0.904731 0.931385 0.192946 Cl\n0.104983 0.180497 0.575516 Cl\n0.261562 0.288215 0.192946 Cl\n0.595270 0.288215 0.526654 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"P",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-P",
"density": 3.110010856960812,
"density_atomic": 0.03661108098683789,
"volume": 1092.565390636252,
"volume_molar": 16.44895642978974,
"formula_full": "P4 Au4 Cl32",
"formula_reduced": "PAuCl8",
"formula_anonymous": "ABC8",
"energy_above_hull": 0.454181561,
"spacegroup": 74
},
{
"id": "jvasp-33370",
"created_at": "2022-09-04T14:37:52.832490Z",
"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,
"nelements": 5,
"elements": [
"Cu",
"Si",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-O-Si",
"density": 2.553601344190086,
"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-91499",
"created_at": "2022-09-04T14:35:47.725032Z",
"updated_at": "2022-09-04T14:35:47.725056Z",
"structure_string": "Th4 Se8 O28\n1.0\n7.054938 0.014153 0.000000\n-2.038080 8.851224 0.000000\n0.000000 0.000000 9.652907\nTh Se O\n4 8 28\ndirect\n0.789971 0.132984 0.460006 Th\n0.789970 0.632983 0.039994 Th\n0.210030 0.867016 0.539994 Th\n0.210030 0.367016 0.960006 Th\n0.671966 0.248045 0.096142 Se\n0.877586 0.983260 0.819408 Se\n0.122414 0.516739 0.319408 Se\n0.671966 0.748044 0.403858 Se\n0.122414 0.016739 0.180592 Se\n0.328034 0.751955 0.903858 Se\n0.328034 0.251955 0.596142 Se\n0.877586 0.483260 0.680592 Se\n0.271941 0.646348 0.414872 O\n0.257492 0.474654 0.191258 O\n0.548528 0.889994 0.442589 O\n0.271941 0.146348 0.085128 O\n0.103644 0.124585 0.562084 O\n0.952612 0.136793 0.915250 O\n0.451472 0.110005 0.557411 O\n0.896356 0.875414 0.437917 O\n0.952612 0.636793 0.584751 O\n0.060478 0.406437 0.732448 O\n0.896356 0.375414 0.062083 O\n0.728059 0.353651 0.585129 O\n0.060478 0.906437 0.767552 O\n0.742508 0.025346 0.691259 O\n0.658716 0.245775 0.273082 O\n0.341284 0.754225 0.726919 O\n0.257492 0.974653 0.308742 O\n0.728059 0.853651 0.914872 O\n0.939522 0.093562 0.232448 O\n0.341284 0.254225 0.773082 O\n0.548528 0.389994 0.057411 O\n0.047388 0.363206 0.415250 O\n0.451472 0.610005 0.942589 O\n0.103644 0.624585 0.937917 O\n0.742508 0.525346 0.808742 O\n0.047388 0.863206 0.084750 O\n0.939522 0.593562 0.267552 O\n0.658716 0.745774 0.226918 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Th",
"Se",
"O"
],
"chemical_system": "O-Se-Th",
"density": 5.528631781067924,
"density_atomic": 0.06632920166667572,
"volume": 603.0526373739893,
"volume_molar": 9.079169669888502,
"formula_full": "Th4 Se8 O28",
"formula_reduced": "ThSe2O7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 2.582640683333333,
"spacegroup": 14
},
{
"id": "jvasp-97828",
"created_at": "2022-09-04T14:35:42.566331Z",
"updated_at": "2022-09-04T14:35:42.566358Z",
"structure_string": "Nb12 Cl20 O8\n1.0\n6.732077 0.000000 0.000000\n0.000000 8.162628 0.000000\n0.000000 0.000000 14.592478\nNb Cl O\n12 20 8\ndirect\n0.000000 0.027878 0.134063 Nb\n0.711831 0.741903 0.259876 Nb\n0.788169 0.241903 0.240124 Nb\n0.788169 0.758097 0.759876 Nb\n0.288169 0.258097 0.740124 Nb\n0.711831 0.258097 0.740124 Nb\n0.211831 0.758097 0.759876 Nb\n0.211831 0.241903 0.240124 Nb\n0.500000 0.472122 0.634063 Nb\n0.500000 0.527878 0.365937 Nb\n0.288169 0.741903 0.259876 Nb\n0.000000 0.972122 0.865937 Nb\n0.500000 0.206621 0.360251 Cl\n0.000000 0.222987 0.627991 Cl\n0.000000 0.777013 0.372009 Cl\n0.500000 0.722988 0.872009 Cl\n0.500000 0.277013 0.127991 Cl\n0.000000 0.293379 0.860251 Cl\n0.000000 0.706621 0.139749 Cl\n0.500000 0.793379 0.639749 Cl\n0.500000 0.291851 0.874992 Cl\n0.000000 0.791851 0.625008 Cl\n0.500000 0.708149 0.125008 Cl\n0.500000 0.829795 0.390618 Cl\n0.000000 0.670206 0.890618 Cl\n0.000000 0.329795 0.109383 Cl\n0.500000 0.170205 0.609383 Cl\n0.255931 0.500000 0.500000 Cl\n0.755932 0.000000 0.000000 Cl\n0.744069 0.500000 0.500000 Cl\n0.000000 0.208149 0.374992 Cl\n0.244069 0.000000 0.000000 Cl\n0.223539 0.991530 0.226348 O\n0.223539 0.008471 0.773652 O\n0.276461 0.491530 0.273652 O\n0.276461 0.508471 0.726349 O\n0.776462 0.008471 0.773652 O\n0.776462 0.991530 0.226348 O\n0.723539 0.508471 0.726349 O\n0.723539 0.491530 0.273652 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nb",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O",
"density": 4.042086484930327,
"density_atomic": 0.04988291964624036,
"volume": 801.8776824546751,
"volume_molar": 12.07255069011159,
"formula_full": "Nb12 Cl20 O8",
"formula_reduced": "Nb3Cl5O2",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 2.4360365537499997,
"spacegroup": 58
},
{
"id": "jvasp-96808",
"created_at": "2022-09-04T14:36:03.828847Z",
"updated_at": "2022-09-04T14:36:03.828875Z",
"structure_string": "K8 Sb4 P4 O24\n1.0\n5.966272 -0.000000 0.000000\n0.000000 9.435137 0.000000\n0.000000 0.000000 10.954041\nK Sb P O\n8 4 4 24\ndirect\n0.250000 0.617952 0.840846 K\n0.250000 0.674538 0.196221 K\n0.250000 0.174538 0.303779 K\n0.250000 0.117952 0.659154 K\n0.750000 0.325462 0.803779 K\n0.750000 0.825462 0.696221 K\n0.750000 0.882049 0.340846 K\n0.750000 0.382049 0.159154 K\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.306779 0.989245 P\n0.750000 0.193221 0.489245 P\n0.250000 0.806779 0.510755 P\n0.750000 0.693221 0.010755 P\n0.035907 0.213607 0.029530 O\n0.535907 0.286393 0.529530 O\n0.250000 0.938244 0.431633 O\n0.035907 0.713607 0.470470 O\n0.250000 0.500838 0.620196 O\n0.250000 0.463915 0.379717 O\n0.464093 0.213607 0.029530 O\n0.250000 0.000838 0.879804 O\n0.750000 0.999162 0.120196 O\n0.964092 0.286393 0.529530 O\n0.750000 0.061756 0.568367 O\n0.750000 0.172440 0.352081 O\n0.250000 0.827560 0.647919 O\n0.750000 0.672440 0.147919 O\n0.250000 0.438244 0.068367 O\n0.250000 0.327560 0.852081 O\n0.964092 0.786393 0.970470 O\n0.750000 0.561756 0.931633 O\n0.535907 0.786393 0.970470 O\n0.250000 0.963916 0.120283 O\n0.750000 0.036085 0.879717 O\n0.464093 0.713607 0.470470 O\n0.750000 0.499162 0.379804 O\n0.750000 0.536085 0.620283 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Sb",
"P",
"O"
],
"chemical_system": "K-O-P-Sb",
"density": 3.5215506597511887,
"density_atomic": 0.06486857681544377,
"volume": 616.6313793780795,
"volume_molar": 9.28360240911939,
"formula_full": "K8 Sb4 P4 O24",
"formula_reduced": "K2SbPO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.8504128600000005,
"spacegroup": 62
},
{
"id": "jvasp-97372",
"created_at": "2022-09-04T14:36:01.706333Z",
"updated_at": "2022-09-04T14:36:01.706362Z",
"structure_string": "Na16 Be8 O16\n1.0\n5.300912 0.000000 0.000000\n0.000000 7.772911 -1.224938\n0.000000 0.059079 11.439631\nNa Be O\n16 8 16\ndirect\n0.443226 0.661159 0.485103 Na\n0.558596 0.838861 0.014877 Na\n0.058597 0.161139 0.985123 Na\n0.948624 0.697660 0.624443 Na\n0.448624 0.302340 0.375557 Na\n0.382257 0.497023 0.918164 Na\n0.882256 0.502977 0.081835 Na\n0.119605 0.996998 0.418196 Na\n0.619605 0.003002 0.581804 Na\n0.168291 0.070497 0.715463 Na\n0.668291 0.929503 0.284537 Na\n0.333573 0.570445 0.215457 Na\n0.833572 0.429555 0.784543 Na\n0.053273 0.802323 0.875528 Na\n0.553273 0.197678 0.124471 Na\n0.943225 0.338841 0.514897 Na\n0.618424 0.134574 0.872710 Be\n0.118424 0.865426 0.127289 Be\n0.883386 0.634499 0.372718 Be\n0.383386 0.365501 0.627282 Be\n0.543384 0.879339 0.788610 Be\n0.043385 0.120661 0.211390 Be\n0.458538 0.620738 0.711368 Be\n0.958538 0.379262 0.288632 Be\n0.193427 0.693470 0.055507 O\n0.227175 0.479576 0.728178 O\n0.727174 0.520424 0.271822 O\n0.693427 0.306530 0.944493 O\n0.274650 0.979464 0.228198 O\n0.884873 0.981444 0.108583 O\n0.384873 0.018556 0.891416 O\n0.616978 0.481490 0.608575 O\n0.635337 0.696051 0.826898 O\n0.135337 0.303949 0.173101 O\n0.366565 0.804021 0.673075 O\n0.866565 0.195979 0.326925 O\n0.116978 0.518510 0.391425 O\n0.308414 0.193525 0.555520 O\n0.774650 0.020536 0.771801 O\n0.808414 0.806475 0.444480 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Be",
"O"
],
"chemical_system": "Be-Na-O",
"density": 2.4496915036766733,
"density_atomic": 0.08479307264657604,
"volume": 471.7366496048921,
"volume_molar": 7.102161263928646,
"formula_full": "Na16 Be8 O16",
"formula_reduced": "Na2BeO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6882402199999997,
"spacegroup": 14
},
{
"id": "jvasp-97539",
"created_at": "2022-09-04T14:35:56.987793Z",
"updated_at": "2022-09-04T14:35:56.987819Z",
"structure_string": "P8 H8 O8 F16\n1.0\n14.027324 0.000000 0.000000\n0.000000 5.901305 -0.000000\n0.000000 0.000000 6.169473\nP H O F\n8 8 8 16\ndirect\n0.644772 0.555664 0.303088 P\n0.144772 0.944337 0.696911 P\n0.355228 0.055663 0.196911 P\n0.855228 0.444337 0.803088 P\n0.355228 0.444337 0.696911 P\n0.855228 0.055663 0.303088 P\n0.644772 0.944337 0.803088 P\n0.144772 0.555664 0.196911 P\n0.183718 0.418418 0.356209 H\n0.683718 0.081582 0.643791 H\n0.816282 0.918419 0.143791 H\n0.316282 0.581582 0.856208 H\n0.183718 0.081582 0.856208 H\n0.316282 0.918419 0.356209 H\n0.683718 0.418418 0.143791 H\n0.816282 0.581582 0.643791 H\n0.797545 0.233647 0.405356 O\n0.202454 0.733647 0.094644 O\n0.702454 0.766354 0.905356 O\n0.297545 0.266354 0.594644 O\n0.797545 0.266354 0.905356 O\n0.297545 0.233647 0.094644 O\n0.202454 0.766354 0.594644 O\n0.702454 0.733647 0.405356 O\n0.951185 0.142720 0.202349 F\n0.451185 0.357281 0.797651 F\n0.951185 0.357281 0.702348 F\n0.451185 0.142720 0.297651 F\n0.048815 0.857281 0.797651 F\n0.548815 0.642720 0.202349 F\n0.102351 0.385251 0.026369 F\n0.602351 0.114749 0.973630 F\n0.897649 0.885251 0.473630 F\n0.397649 0.614750 0.526369 F\n0.897649 0.614750 0.973630 F\n0.397649 0.885251 0.026369 F\n0.102351 0.114749 0.526369 F\n0.602351 0.385251 0.473630 F\n0.548815 0.857281 0.702348 F\n0.048815 0.642720 0.297651 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-P",
"density": 2.2364284217100034,
"density_atomic": 0.07832294952558165,
"volume": 510.70599667515455,
"volume_molar": 7.688858497384682,
"formula_full": "P8 H8 O8 F16",
"formula_reduced": "PHOF2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.2578879130000002,
"spacegroup": 61
},
{
"id": "jvasp-61675",
"created_at": "2022-09-04T14:35:49.225502Z",
"updated_at": "2022-09-04T14:35:49.225522Z",
"structure_string": "Li4 Al4 Si8 O24\n1.0\n0.000000 5.188713 0.023598\n8.498787 0.000000 0.000000\n0.000000 -1.982730 -8.933243\nLi Al Si O\n4 4 8 24\ndirect\n0.022010 0.012538 0.252675 Li\n0.477990 0.512538 0.747324 Li\n0.977989 0.987463 0.747324 Li\n0.522010 0.487463 0.252675 Li\n0.026284 0.654716 0.249924 Al\n0.473715 0.154716 0.750075 Al\n0.973715 0.345284 0.750075 Al\n0.526284 0.845284 0.249924 Al\n0.813278 0.658158 0.549859 Si\n0.686721 0.158157 0.450141 Si\n0.313278 0.841843 0.549859 Si\n0.186721 0.341843 0.450141 Si\n0.228902 0.657193 0.952377 Si\n0.728901 0.842807 0.952377 Si\n0.771098 0.342807 0.047623 Si\n0.271098 0.157193 0.047623 Si\n0.248725 0.830347 0.363411 O\n0.376263 0.211441 0.391891 O\n0.123737 0.711441 0.608108 O\n0.769082 0.491530 0.624452 O\n0.730916 0.991530 0.375547 O\n0.230917 0.508470 0.375547 O\n0.269083 0.008470 0.624453 O\n0.748724 0.669653 0.363411 O\n0.751275 0.169653 0.636589 O\n0.251275 0.330347 0.636589 O\n0.012517 0.217378 0.109733 O\n0.197622 0.170261 0.861725 O\n0.987483 0.782623 0.890267 O\n0.512516 0.282623 0.109733 O\n0.329783 0.984738 0.117761 O\n0.170216 0.484738 0.882239 O\n0.670216 0.015262 0.882239 O\n0.829783 0.515262 0.117761 O\n0.876262 0.288560 0.391891 O\n0.302377 0.670261 0.138275 O\n0.802377 0.829740 0.138275 O\n0.697622 0.329740 0.861725 O\n0.487483 0.717378 0.890267 O\n0.623736 0.788560 0.608108 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 3.140832992201732,
"density_atomic": 0.10164191858800084,
"volume": 393.53841953866987,
"volume_molar": 5.92485939232451,
"formula_full": "Li4 Al4 Si8 O24",
"formula_reduced": "LiAl(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.4708201,
"spacegroup": 14
},
{
"id": "jvasp-29335",
"created_at": "2022-09-04T14:36:37.558569Z",
"updated_at": "2022-09-04T14:36:37.558595Z",
"structure_string": "Sb12 O8 F20\n1.0\n5.895274 0.000000 0.000000\n0.000000 8.488548 -2.748442\n0.000000 0.019192 13.232797\nSb O F\n12 8 20\ndirect\n0.032138 0.250000 0.000000 Sb\n0.967861 0.750000 0.000000 Sb\n0.445368 0.118503 0.206606 Sb\n0.445368 0.381497 0.793394 Sb\n0.554631 0.881497 0.793394 Sb\n0.554631 0.618503 0.206607 Sb\n0.398265 0.250000 0.500000 Sb\n0.601734 0.750000 0.500000 Sb\n0.039335 0.416183 0.359878 Sb\n0.039335 0.083816 0.640122 Sb\n0.960664 0.583817 0.640123 Sb\n0.960664 0.916184 0.359878 Sb\n0.823177 0.928971 0.506175 O\n0.176823 0.428971 0.506175 O\n0.176823 0.071029 0.493825 O\n0.823177 0.571029 0.493825 O\n0.736282 0.787358 0.661643 O\n0.263718 0.287358 0.661643 O\n0.263718 0.212642 0.338357 O\n0.736282 0.712642 0.338357 O\n0.762928 0.434744 0.151434 F\n0.762928 0.065256 0.848566 F\n0.873427 0.726145 0.150997 F\n0.873427 0.773855 0.849003 F\n0.126572 0.273855 0.849003 F\n0.126572 0.226145 0.150997 F\n0.556342 0.975698 0.292112 F\n0.556342 0.524302 0.707888 F\n0.443657 0.024302 0.707888 F\n0.738185 0.578794 0.956897 F\n0.738185 0.921206 0.043103 F\n0.261814 0.421206 0.043103 F\n0.261814 0.078794 0.956897 F\n0.202209 0.754121 0.357353 F\n0.202209 0.745879 0.642648 F\n0.797791 0.245879 0.642648 F\n0.797791 0.254121 0.357353 F\n0.237071 0.934744 0.151434 F\n0.443657 0.475698 0.292112 F\n0.237071 0.565256 0.848566 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sb",
"O",
"F"
],
"chemical_system": "F-O-Sb",
"density": 4.935375838163444,
"density_atomic": 0.060376376265202696,
"volume": 662.5107777966064,
"volume_molar": 9.974332897270614,
"formula_full": "Sb12 O8 F20",
"formula_reduced": "Sb3O2F5",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 0.8536826712499997,
"spacegroup": 13
}
]
}