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=35",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=33",
"results": [
{
"id": "jvasp-97873",
"created_at": "2022-09-04T14:36:15.010579Z",
"updated_at": "2022-09-04T14:36:15.010614Z",
"structure_string": "Ca8 Mg4 Si8 O28\n1.0\n7.734508 0.000000 0.000000\n0.000000 8.243789 -3.863289\n0.000000 -0.049310 9.335910\nCa Mg Si O\n8 4 8 28\ndirect\n0.441402 0.715584 0.800044 Ca\n0.283248 0.454426 0.025557 Ca\n0.216752 0.954426 0.525557 Ca\n0.941402 0.784416 0.699956 Ca\n0.558598 0.284416 0.199956 Ca\n0.058598 0.215584 0.300044 Ca\n0.783249 0.045574 0.474443 Ca\n0.716752 0.545574 0.974442 Ca\n0.102959 0.824730 0.110799 Mg\n0.397041 0.324729 0.610799 Mg\n0.897041 0.175271 0.889201 Mg\n0.602959 0.675271 0.389201 Mg\n0.456728 0.875464 0.211975 Si\n0.769643 0.968263 0.081380 Si\n0.956728 0.624536 0.288025 Si\n0.230358 0.031737 0.918620 Si\n0.269643 0.531738 0.418620 Si\n0.043272 0.375464 0.711975 Si\n0.730358 0.468263 0.581380 Si\n0.543272 0.124536 0.788025 Si\n0.060560 0.632800 0.140035 O\n0.728122 0.296564 0.423796 O\n0.053200 0.198677 0.555734 O\n0.228122 0.203436 0.076204 O\n0.732466 0.042571 0.724583 O\n0.068111 0.497024 0.342017 O\n0.318040 0.363378 0.432438 O\n0.767534 0.542571 0.224583 O\n0.560560 0.867200 0.359965 O\n0.181960 0.863379 0.932438 O\n0.818040 0.136622 0.067562 O\n0.771879 0.796564 0.923796 O\n0.232466 0.457429 0.775417 O\n0.568111 0.002976 0.157983 O\n0.446800 0.698677 0.055734 O\n0.402896 0.535642 0.283270 O\n0.681960 0.636622 0.567562 O\n0.553200 0.301323 0.944266 O\n0.902896 0.964358 0.216730 O\n0.939441 0.367200 0.859965 O\n0.946800 0.801323 0.444266 O\n0.431889 -0.002976 0.842017 O\n0.271879 0.703436 0.576204 O\n0.931889 0.502976 0.657983 O\n0.439441 0.132800 0.640035 O\n0.267534 0.957429 0.275417 O\n0.097104 0.035642 0.783270 O\n0.597104 0.464358 0.716730 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.049574905333486,
"density_atomic": 0.08083534846158083,
"volume": 593.7996299083599,
"volume_molar": 7.449885321966769,
"formula_full": "Ca8 Mg4 Si8 O28",
"formula_reduced": "Ca2MgSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.9111351325,
"spacegroup": 14
},
{
"id": "jvasp-98628",
"created_at": "2022-09-04T14:36:15.276838Z",
"updated_at": "2022-09-04T14:36:15.276859Z",
"structure_string": "Rb1 Co1 H24 C14 N8\n1.0\n-4.331392 4.331392 6.092309\n4.331392 -4.331392 6.092309\n4.331392 4.331392 -6.092309\nRb Co H C N\n1 1 24 14 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Co\n0.463673 0.189296 0.391491 H\n0.797805 0.072182 0.608509 H\n0.072182 0.463673 0.274376 H\n0.536327 0.810704 0.608509 H\n0.202194 0.927818 0.391491 H\n0.810704 0.202194 0.274376 H\n0.927818 0.536327 0.725623 H\n0.632585 0.292689 0.676669 H\n0.616019 0.955916 0.323331 H\n0.292689 0.616019 0.660103 H\n0.955916 0.632585 0.339897 H\n0.189296 0.797805 0.725623 H\n0.383980 0.044084 0.676669 H\n0.707311 0.383981 0.339897 H\n0.044084 0.367414 0.660103 H\n0.601932 0.437388 0.576649 H\n0.860738 0.025283 0.423351 H\n0.437388 0.860738 0.835455 H\n0.025283 0.601932 0.164545 H\n0.398068 0.562612 0.423351 H\n0.139261 -0.025283 0.576649 H\n0.367415 0.707311 0.323331 H\n0.562612 0.139262 0.164545 H\n-0.025283 0.398067 0.835455 H\n0.400012 0.703922 0.461055 C\n0.061044 0.599988 0.303910 C\n0.599988 0.296078 0.538944 C\n0.757134 0.061044 0.461055 C\n0.242866 0.938956 0.538944 C\n0.296078 0.757134 0.696090 C\n0.703922 0.242866 0.303910 C\n0.126673 0.177788 0.304460 C\n0.873327 0.822212 0.695539 C\n0.822212 0.126673 0.948885 C\n0.177788 0.873327 0.051115 C\n0.155476 0.155476 -0.000000 C\n0.844524 0.844524 -0.000000 C\n0.938956 0.400012 0.696090 C\n0.750000 0.250000 0.500000 N\n0.748340 0.748340 -0.000000 N\n0.251660 0.251660 0.000000 N\n0.286160 0.792169 0.078329 N\n0.713840 0.207830 0.921671 N\n0.207830 0.286159 0.493990 N\n0.792169 0.713840 0.506010 N\n0.250000 0.750000 0.500000 N\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Rb",
"Co",
"H",
"C",
"N"
],
"chemical_system": "C-Co-H-N-Rb",
"density": 1.6300471612425345,
"density_atomic": 0.10498913156989427,
"volume": 457.19018037638523,
"volume_molar": 5.7359658756591285,
"formula_full": "Rb1 Co1 H24 C14 N8",
"formula_reduced": "RbCoH24(C7N4)2",
"formula_anonymous": "ABC8D14E24",
"energy_above_hull": 5.151034102083334,
"spacegroup": 87
},
{
"id": "jvasp-25245",
"created_at": "2022-09-04T14:38:06.554287Z",
"updated_at": "2022-09-04T14:38:06.554307Z",
"structure_string": "B48\n1.0\n5.015548 0.000000 0.000000\n0.000000 8.645917 0.000000\n0.000000 0.000000 8.645917\nB\n48\ndirect\n0.904105 0.416221 0.828937 B\n0.595896 0.671063 0.083779 B\n0.881431 0.374026 0.625974 B\n0.595896 0.328937 0.916221 B\n0.080438 0.255346 0.744655 B\n0.381431 0.125974 0.125974 B\n0.919562 0.744655 0.744655 B\n0.909372 0.917187 0.226861 B\n0.909372 0.082814 0.773139 B\n0.590628 0.582814 0.273139 B\n0.095896 0.583779 0.828937 B\n0.090628 0.773139 0.917187 B\n0.590628 0.417187 0.726861 B\n0.404104 0.916221 0.671063 B\n0.095896 0.828937 0.583779 B\n0.118569 0.625974 0.625974 B\n0.095896 0.416221 0.171063 B\n0.419562 0.244655 0.755346 B\n0.618569 0.125974 0.874026 B\n0.404104 0.328937 0.083779 B\n0.118569 0.374026 0.374026 B\n0.090628 0.226861 0.082814 B\n0.909372 0.226861 0.917187 B\n0.580439 0.244655 0.244655 B\n0.404104 0.671063 0.916221 B\n0.409372 0.726861 0.582814 B\n0.590628 0.273139 0.582814 B\n0.618569 0.874026 0.125974 B\n0.881431 0.625974 0.374026 B\n0.904105 0.171063 0.583779 B\n0.590628 0.726861 0.417187 B\n0.409372 0.417187 0.273139 B\n0.095896 0.171063 0.416221 B\n0.409372 0.273139 0.417187 B\n0.580439 0.755346 0.755346 B\n0.919562 0.255346 0.255346 B\n0.404104 0.083779 0.328937 B\n0.904105 0.583779 0.171063 B\n0.419562 0.755346 0.244655 B\n0.904105 0.828937 0.416221 B\n0.090628 0.917187 0.773139 B\n0.080438 0.744655 0.255346 B\n0.909372 0.773139 0.082814 B\n0.595896 0.083779 0.671063 B\n0.090628 0.082814 0.226861 B\n0.409372 0.582814 0.726861 B\n0.381431 0.874026 0.874026 B\n0.595896 0.916221 0.328937 B\n",
"nsites": 48,
"nelements": 1,
"elements": [
"B"
],
"chemical_system": "B",
"density": 2.2983474699948947,
"density_atomic": 0.12802675038832928,
"volume": 374.9216460966708,
"volume_molar": 4.703814430760533,
"formula_full": "B48",
"formula_reduced": "B",
"formula_anonymous": "A",
"energy_above_hull": 0.1431525833333333,
"spacegroup": 134
},
{
"id": "jvasp-21766",
"created_at": "2022-09-04T14:37:51.318217Z",
"updated_at": "2022-09-04T14:37:51.318249Z",
"structure_string": "Sn4 Te12 O32\n1.0\n9.125615 -0.000000 -3.226392\n-4.562807 7.903014 -3.226392\n-0.000000 -0.000000 9.679176\nSn Te O\n4 12 32\ndirect\n0.499999 0.500000 -0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.962951 0.712951 0.250000 Te\n0.749999 0.537048 0.787049 Te\n0.750000 0.037049 0.287049 Te\n0.249999 0.962951 0.712952 Te\n0.462951 0.212951 0.250000 Te\n0.287048 0.750000 0.037048 Te\n0.037048 0.287048 0.750000 Te\n0.250000 0.462951 0.212951 Te\n0.712951 0.250000 0.962952 Te\n0.537048 0.787048 0.750000 Te\n0.212951 0.250000 0.462952 Te\n0.787048 0.750000 0.537049 Te\n0.823147 0.564270 0.529165 O\n0.464893 0.706016 0.029164 O\n0.793983 0.258877 0.323148 O\n0.035106 0.064271 0.241123 O\n0.470835 0.176852 0.435729 O\n0.970835 0.535106 0.293984 O\n0.741122 0.676852 0.206016 O\n0.758876 0.964893 0.935730 O\n0.836589 0.500000 -0.000000 O\n0.676851 0.206016 0.741123 O\n0.500000 0.000000 0.836590 O\n-0.000000 0.836589 0.500000 O\n0.663410 0.663410 0.663411 O\n0.163410 0.500000 -0.000000 O\n0.500000 0.000000 0.163411 O\n-0.000000 0.163411 0.500000 O\n0.336589 0.336589 0.336589 O\n0.029164 0.464894 0.706017 O\n0.258877 0.323148 0.793984 O\n0.293983 0.970835 0.535106 O\n0.241122 0.035106 0.064271 O\n0.435729 0.470835 0.176852 O\n0.706016 0.029165 0.464894 O\n0.323147 0.793983 0.258877 O\n0.064270 0.241122 0.035106 O\n0.529164 0.823148 0.564271 O\n0.964893 0.935729 0.758878 O\n0.206016 0.741122 0.676852 O\n0.535106 0.293983 0.970836 O\n0.935728 0.758877 0.964894 O\n0.176852 0.435729 0.470836 O\n0.564270 0.529164 0.823148 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Sn",
"Te",
"O"
],
"chemical_system": "O-Sn-Te",
"density": 5.989838737464431,
"density_atomic": 0.06876191399691772,
"volume": 698.0608480757475,
"volume_molar": 8.757959762827348,
"formula_full": "Sn4 Te12 O32",
"formula_reduced": "SnTe3O8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 2.173501916666668,
"spacegroup": 206
},
{
"id": "jvasp-24329",
"created_at": "2022-09-04T14:38:18.358583Z",
"updated_at": "2022-09-04T14:38:18.358591Z",
"structure_string": "K8 Zr4 Si8 O28\n1.0\n0.000000 9.629530 0.066493\n5.616510 0.000000 0.000000\n0.000000 -6.522249 -12.640156\nK Zr Si O\n8 4 8 28\ndirect\n0.039045 0.754378 0.428519 K\n0.525656 0.245890 0.407068 K\n0.960955 0.254378 0.071481 K\n0.039045 0.745622 0.928519 K\n0.960956 0.245622 0.571481 K\n0.474344 0.754110 0.592932 K\n0.474344 0.745890 0.092932 K\n0.525656 0.254110 0.907068 K\n0.766430 0.241265 0.773502 Zr\n0.233570 0.741265 0.726499 Zr\n0.233570 0.758735 0.226499 Zr\n0.766430 0.258735 0.273502 Zr\n0.333350 0.250061 0.113879 Si\n0.333350 0.249939 0.613879 Si\n0.666650 0.749939 0.886122 Si\n0.666650 0.750062 0.386122 Si\n0.180219 0.233811 0.870763 Si\n0.819782 0.766189 0.129237 Si\n0.819782 0.733811 0.629238 Si\n0.180219 0.266189 0.370763 Si\n0.324513 0.216822 0.494100 O\n0.478383 0.754049 0.305695 O\n0.215652 0.970666 0.836840 O\n0.206078 0.056379 0.301322 O\n0.784348 0.470666 0.663161 O\n0.987245 0.750360 0.127282 O\n0.987245 0.749640 0.627282 O\n0.675488 0.716822 0.005900 O\n0.784348 0.029334 0.163161 O\n0.215652 0.529334 0.336840 O\n0.793922 0.556379 0.198679 O\n0.521617 0.245951 0.694306 O\n0.521617 0.254049 0.194306 O\n0.012755 0.249640 0.872719 O\n0.757141 0.978649 0.368992 O\n0.248574 0.501782 0.613867 O\n0.324513 0.283178 0.994101 O\n0.478383 0.745951 0.805695 O\n0.012755 0.250360 0.372719 O\n0.242859 0.021351 0.631009 O\n0.751426 0.498218 0.386133 O\n0.757141 0.521351 0.868992 O\n0.248574 0.998218 0.113867 O\n0.242859 0.478649 0.131009 O\n0.751426 0.001782 0.886133 O\n0.675488 0.783178 0.505900 O\n0.793923 0.943621 0.698679 O\n0.206078 0.443621 0.801322 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Zr",
"Si",
"O"
],
"chemical_system": "K-O-Si-Zr",
"density": 3.2917088192719968,
"density_atomic": 0.07046400614752736,
"volume": 681.1988506515586,
"volume_molar": 8.546407008695631,
"formula_full": "K8 Zr4 Si8 O28",
"formula_reduced": "K2ZrSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.3527726833333333,
"spacegroup": 14
},
{
"id": "jvasp-95603",
"created_at": "2022-09-04T14:36:22.031105Z",
"updated_at": "2022-09-04T14:36:22.031125Z",
"structure_string": "K8 Si8 H8 O24\n1.0\n5.779972 4.843379 0.000000\n-5.779972 4.843379 0.000000\n0.000000 0.000000 11.251870\nK Si H O\n8 8 8 24\ndirect\n0.318488 0.318488 0.543366 K\n0.681513 0.681513 0.456634 K\n0.181512 0.181512 0.043366 K\n0.818488 0.818488 0.956634 K\n0.012494 0.512493 0.250000 K\n0.487507 0.987507 0.750000 K\n0.987507 0.487507 0.750000 K\n0.512493 0.012494 0.250000 K\n0.198990 0.801010 0.500000 Si\n0.698990 0.301010 0.000000 Si\n0.801010 0.198990 0.500000 Si\n0.301010 0.698990 0.000000 Si\n0.515520 0.515520 0.186149 Si\n0.015520 0.015520 0.313851 Si\n0.484480 0.484480 0.813851 Si\n0.984480 0.984480 0.686149 Si\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.331741 0.331741 0.310930 H\n0.831741 0.831741 0.189070 H\n0.168259 0.168259 0.810930 H\n0.668260 0.668260 0.689070 H\n0.679059 0.679059 0.200303 O\n0.320941 0.320941 0.799697 O\n0.561764 0.561764 0.683054 O\n0.438236 0.438236 0.316946 O\n0.938236 0.938236 0.183054 O\n0.061764 0.061764 0.816946 O\n0.409257 0.861103 0.464948 O\n0.138897 0.590743 0.535052 O\n0.638897 0.090743 0.964948 O\n0.909257 0.361103 0.035052 O\n0.590743 0.138897 0.535052 O\n0.361103 0.909257 0.035052 O\n0.090743 0.638897 0.964948 O\n0.565905 0.338167 0.112875 O\n0.661833 0.434095 0.887125 O\n0.161833 0.934095 0.612875 O\n0.065905 0.838167 0.387125 O\n0.434095 0.661833 0.887125 O\n0.338167 0.565905 0.112875 O\n0.838167 0.065905 0.387125 O\n0.934095 0.161833 0.612875 O\n0.179059 0.179059 0.299697 O\n0.861103 0.409257 0.464948 O\n0.820941 0.820941 0.700303 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Si",
"H",
"O"
],
"chemical_system": "H-K-O-Si",
"density": 2.450071290772927,
"density_atomic": 0.07619252160816171,
"volume": 629.9830874065501,
"volume_molar": 7.903847559961725,
"formula_full": "K8 Si8 H8 O24",
"formula_reduced": "KSiHO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.8391045166666664,
"spacegroup": 64
},
{
"id": "jvasp-96910",
"created_at": "2022-09-04T14:36:34.974881Z",
"updated_at": "2022-09-04T14:36:34.974905Z",
"structure_string": "Nb12 Cu4 O32\n1.0\n5.117052 0.000000 0.000000\n0.000000 7.446139 -1.510324\n0.000000 -0.002446 15.045349\nNb Cu O\n12 4 32\ndirect\n0.740617 0.842266 0.832054 Nb\n0.751896 0.851996 0.335820 Nb\n0.251897 0.648004 0.164180 Nb\n0.248103 0.148003 0.664180 Nb\n0.748103 0.351996 0.835820 Nb\n0.247829 0.677622 0.424192 Nb\n0.240618 0.657733 0.667947 Nb\n0.752171 0.322378 0.575808 Nb\n0.252171 0.177621 0.924192 Nb\n0.759382 0.342266 0.332054 Nb\n0.259382 0.157734 0.167946 Nb\n0.747829 0.822378 0.075808 Nb\n0.754816 0.337712 0.080745 Cu\n0.745184 0.837711 0.580745 Cu\n0.245184 0.662288 0.919256 Cu\n0.254816 0.162288 0.419255 Cu\n0.421809 0.198597 0.785110 O\n0.100959 0.187479 0.039114 O\n0.399041 0.687479 0.539114 O\n0.899040 0.812521 0.960887 O\n0.078191 0.698597 0.285110 O\n0.578191 0.801403 0.214890 O\n0.921809 0.301402 0.714890 O\n0.600959 0.312521 0.460886 O\n0.575486 0.569817 0.344756 O\n0.103089 0.918827 0.655429 O\n0.075487 0.930182 0.155244 O\n0.424513 0.430182 0.655244 O\n0.924513 0.069817 0.844756 O\n0.072421 0.439980 0.400006 O\n0.572421 0.060019 0.099994 O\n0.927579 0.560019 0.599995 O\n0.427579 0.939980 0.900006 O\n0.921576 0.806536 0.454409 O\n0.421576 0.693464 0.045591 O\n0.396911 0.418827 0.155429 O\n0.078424 0.193464 0.545591 O\n0.425577 0.908203 0.401857 O\n0.925577 0.591796 0.098143 O\n0.574423 0.091796 0.598143 O\n0.074423 0.408203 0.901857 O\n0.575450 0.803103 0.716430 O\n0.075450 0.696897 0.783571 O\n0.424549 0.196897 0.283571 O\n0.924549 0.303103 0.216430 O\n0.603089 0.581173 0.844571 O\n0.578424 0.306536 0.954409 O\n0.896911 0.081173 0.344571 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Nb-O",
"density": 5.448896113776969,
"density_atomic": 0.083734093489887,
"volume": 573.2432035679375,
"volume_molar": 7.1919817949988625,
"formula_full": "Nb12 Cu4 O32",
"formula_reduced": "Nb3CuO8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 3.390900554166667,
"spacegroup": 14
},
{
"id": "jvasp-26750",
"created_at": "2022-09-04T14:38:28.225996Z",
"updated_at": "2022-09-04T14:38:28.226007Z",
"structure_string": "Zn4 Bi8 B8 O28\n1.0\n4.942165 0.000000 0.000000\n0.000000 10.896086 0.000000\n0.000000 0.000000 11.005410\nZn Bi B O\n4 8 8 28\ndirect\n0.069651 0.741158 0.242750 Zn\n0.069651 0.241158 0.257250 Zn\n0.069651 0.258843 0.757250 Zn\n0.069651 0.758843 0.742750 Zn\n0.583017 0.321990 0.027932 Bi\n0.579229 0.512715 0.315273 Bi\n0.579229 0.487285 0.684727 Bi\n0.583017 0.678010 0.972068 Bi\n0.579229 0.987286 0.815273 Bi\n0.583017 0.178010 0.527932 Bi\n0.583017 0.821990 0.472068 Bi\n0.579229 0.012715 0.184727 Bi\n0.126176 0.486179 0.127602 B\n0.078113 0.615981 0.521569 B\n0.078113 0.115981 0.978431 B\n0.126176 0.013822 0.627602 B\n0.126176 0.986179 0.372398 B\n0.078113 0.384019 0.478431 B\n0.126176 0.513822 0.872398 B\n0.078113 0.884019 0.021569 B\n0.268563 0.128212 0.674295 O\n0.336423 0.634272 0.483311 O\n0.336423 0.865729 0.983311 O\n0.336423 0.134271 0.016689 O\n0.249310 0.587830 0.201252 O\n0.249310 0.912171 0.701252 O\n0.336423 0.365729 0.516689 O\n0.738146 0.699819 0.328149 O\n0.249310 0.412171 0.798748 O\n0.830380 0.019768 0.639523 O\n0.738146 0.800182 0.828149 O\n0.830380 0.980233 0.360477 O\n0.268563 0.871789 0.325705 O\n0.925232 0.696891 0.585971 O\n0.925232 0.803109 0.085971 O\n0.738146 0.300181 0.671851 O\n0.218527 0.000000 0.500000 O\n0.830380 0.519768 0.860477 O\n0.249310 0.087830 0.298748 O\n0.830380 0.480232 0.139523 O\n0.954905 0.000000 0.000000 O\n0.738146 0.199819 0.171851 O\n0.268563 0.371789 0.174295 O\n0.925232 0.196891 0.914029 O\n0.218527 0.500000 0.000000 O\n0.954905 0.500000 0.500000 O\n0.925232 0.303109 0.414029 O\n0.268563 0.628212 0.825705 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Zn",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O-Zn",
"density": 6.9149896584182935,
"density_atomic": 0.08099295562762732,
"volume": 592.6441334069161,
"volume_molar": 7.435388316593057,
"formula_full": "Zn4 Bi8 B8 O28",
"formula_reduced": "ZnBi2B2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.485564055555556,
"spacegroup": 32
},
{
"id": "jvasp-98788",
"created_at": "2022-09-04T14:36:03.133196Z",
"updated_at": "2022-09-04T14:36:03.133220Z",
"structure_string": "K8 Te8 O8 F24\n1.0\n7.829626 0.000000 -0.000000\n-0.000000 10.064445 -0.000000\n-0.000000 0.000000 10.064445\nK Te O F\n8 8 8 24\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.250000 0.750000 0.750000 K\n0.750000 0.250000 0.250000 K\n0.500000 0.500000 0.000000 K\n0.500000 -0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.537335 0.620558 0.404131 Te\n0.462665 0.379442 0.595870 Te\n0.962666 0.404131 0.879443 Te\n0.037335 0.595870 0.120558 Te\n0.037335 0.904131 0.379442 Te\n0.537335 0.879443 0.095869 Te\n0.462665 0.120558 0.904131 Te\n0.962666 0.095869 0.620558 Te\n0.345901 0.493736 0.468960 O\n0.845901 0.531040 0.993736 O\n0.154100 0.468960 0.006264 O\n0.654100 0.993736 0.968960 O\n0.654100 0.506265 0.531040 O\n0.154100 0.031040 0.493736 O\n0.845901 0.968960 0.506265 O\n0.345901 0.006264 0.031040 O\n0.610512 0.490492 0.259610 F\n0.110512 0.740391 0.990492 F\n0.110512 0.759610 0.509508 F\n0.507709 0.752304 0.930911 F\n0.216609 0.305199 0.609877 F\n0.716609 0.109877 0.694801 F\n0.889488 0.240391 0.490492 F\n0.783392 0.805199 0.109877 F\n0.783392 0.694801 0.390123 F\n0.716609 0.390123 0.805199 F\n0.216609 0.194801 0.890124 F\n0.007709 0.069089 0.252304 F\n0.283391 0.890124 0.305199 F\n0.992291 0.569089 0.752304 F\n0.507709 0.747697 0.569089 F\n0.389488 0.509508 0.740391 F\n0.889488 0.259610 0.009508 F\n0.492291 0.252304 0.430911 F\n0.610512 0.009508 0.240391 F\n0.007709 0.430911 0.247696 F\n0.389488 0.990492 0.759610 F\n0.492291 0.247696 0.069089 F\n0.283391 0.609877 0.194801 F\n0.992291 0.930911 0.747697 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Te",
"O",
"F"
],
"chemical_system": "F-K-O-Te",
"density": 4.0148894593540385,
"density_atomic": 0.06052301549205057,
"volume": 793.0867226254545,
"volume_molar": 9.950166413619925,
"formula_full": "K8 Te8 O8 F24",
"formula_reduced": "KTeOF3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 0.096377652638889,
"spacegroup": 86
},
{
"id": "jvasp-24296",
"created_at": "2022-09-04T14:38:28.695299Z",
"updated_at": "2022-09-04T14:38:28.695317Z",
"structure_string": "Na2 Nb6 Te8 O32\n1.0\n0.000000 6.646138 0.015698\n7.521395 0.000000 0.000000\n0.000000 -3.024459 -13.936279\nNa Nb Te O\n2 6 8 32\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.078408 0.498978 0.275601 Nb\n0.078408 0.001023 0.275601 Nb\n0.921592 0.501023 0.724399 Nb\n0.000000 0.500000 0.000000 Nb\n0.921592 0.998978 0.724399 Nb\n0.000000 0.000000 0.000000 Nb\n0.418824 0.250000 0.711964 Te\n0.947151 0.250000 0.497776 Te\n0.505358 0.750000 0.003446 Te\n0.413615 0.750000 0.723499 Te\n0.052849 0.750000 0.502224 Te\n0.586385 0.250000 0.276501 Te\n0.494642 0.250000 -0.003446 Te\n0.581176 0.750000 0.288036 Te\n0.051273 0.458639 0.142926 O\n0.298649 0.440149 0.002975 O\n0.124005 0.941847 0.427748 O\n0.701351 0.940149 0.997025 O\n0.619369 0.250000 0.125050 O\n0.085385 0.750000 0.023528 O\n0.643582 0.250000 0.421944 O\n0.298649 0.059851 0.002975 O\n0.124005 0.558154 0.427748 O\n0.701351 0.559852 0.997025 O\n0.914615 0.250000 0.976472 O\n0.616944 0.061696 0.703505 O\n0.383056 0.938304 0.296495 O\n0.875995 0.441847 0.572252 O\n0.987537 0.750000 0.259599 O\n0.779522 0.054782 0.283101 O\n0.616944 0.438304 0.703505 O\n0.051273 0.041361 0.142926 O\n0.875995 0.058154 0.572252 O\n0.220478 0.945219 0.716899 O\n0.948727 0.541362 0.857074 O\n0.356418 0.750000 0.578056 O\n0.948727 0.958639 0.857074 O\n0.696577 0.750000 0.419746 O\n0.380632 0.750000 0.874950 O\n0.149894 0.250000 0.316152 O\n0.303423 0.250000 0.580254 O\n0.779522 0.445219 0.283101 O\n0.383056 0.561697 0.296495 O\n0.012463 0.250000 0.740401 O\n0.850106 0.750000 0.683848 O\n0.220478 0.554782 0.716899 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Nb",
"Te",
"O"
],
"chemical_system": "Na-Nb-O-Te",
"density": 5.094467762652135,
"density_atomic": 0.06893651563974501,
"volume": 696.2928072959614,
"volume_molar": 8.735777699399657,
"formula_full": "Na2 Nb6 Te8 O32",
"formula_reduced": "NaNb3(TeO4)4",
"formula_anonymous": "AB3C4D16",
"energy_above_hull": 3.0024601777777784,
"spacegroup": 11
},
{
"id": "jvasp-112248",
"created_at": "2022-09-04T14:38:47.397018Z",
"updated_at": "2022-09-04T14:38:47.397052Z",
"structure_string": "H24 C18 O6\n1.0\n6.428313 0.014809 -1.715442\n-1.317890 7.367518 -3.044616\n0.090201 0.017621 8.381136\nH C O\n24 18 6\ndirect\n0.510487 0.438654 0.720992 H\n0.764857 0.987409 -0.000282 H\n0.479046 0.030858 0.158839 H\n0.520954 0.969142 0.841162 H\n0.254741 0.099061 0.233422 H\n0.745259 0.900940 0.766579 H\n0.254306 0.529164 0.936833 H\n0.745694 0.470836 0.063167 H\n0.466939 0.693280 0.969189 H\n0.533060 0.306720 0.030811 H\n0.211401 0.679643 0.825691 H\n0.788598 0.320358 0.174309 H\n0.235143 0.012591 0.000282 H\n0.519426 0.121166 0.633017 H\n0.480573 0.878835 0.366983 H\n0.785556 0.500910 0.828283 H\n0.214444 0.499091 0.171717 H\n0.568774 0.328407 0.421472 H\n0.489512 0.561346 0.279008 H\n0.775889 0.518678 0.540972 H\n0.224111 0.481322 0.459029 H\n0.823160 0.998566 0.529264 H\n0.176840 0.001435 0.470736 H\n0.431226 0.671593 0.578528 H\n0.845162 0.143524 0.616981 C\n0.307136 -0.000160 0.126795 C\n0.692863 0.000160 0.873206 C\n0.297039 0.667589 0.949865 C\n0.702960 0.332411 0.050135 C\n0.326391 0.792767 0.291984 C\n0.673609 0.207233 0.708016 C\n0.154837 0.856477 0.383020 C\n0.135622 0.743153 0.490767 C\n0.711044 0.389352 0.538290 C\n0.288956 0.610648 0.461711 C\n0.336437 0.600300 0.288041 C\n0.663563 0.399700 0.711959 C\n0.247167 0.807327 0.109261 C\n0.752833 0.192673 0.890739 C\n0.958307 0.814442 0.225576 C\n0.041692 0.185559 0.774425 C\n0.864377 0.256847 0.509233 C\n0.223922 0.186815 0.770241 O\n0.988795 0.226369 0.928700 O\n0.011205 0.773632 0.071301 O\n0.984477 0.240654 0.416731 O\n0.015523 0.759346 0.583270 O\n0.776077 0.813186 0.229759 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.401260077081991,
"density_atomic": 0.1204151942426808,
"volume": 398.62079118738444,
"volume_molar": 5.00114690498541,
"formula_full": "H24 C18 O6",
"formula_reduced": "H4C3O",
"formula_anonymous": "AB3C4",
"energy_above_hull": 4.4461954375,
"spacegroup": 2
},
{
"id": "jvasp-21533",
"created_at": "2022-09-04T14:36:02.571367Z",
"updated_at": "2022-09-04T14:36:02.571390Z",
"structure_string": "Er8 P8 S32\n1.0\n9.545149 0.000000 -4.672753\n-2.287510 9.266993 -4.672753\n0.010693 0.013653 12.107275\nEr P S\n8 8 32\ndirect\n0.125000 0.375000 0.250000 Er\n0.875000 0.625000 0.750000 Er\n0.625000 0.875000 0.250000 Er\n0.375000 0.625000 0.750000 Er\n0.625000 0.375000 0.250000 Er\n0.125000 0.875000 0.250000 Er\n0.875000 0.125000 0.750000 Er\n0.375000 0.125000 0.750000 Er\n0.287443 0.250000 0.500000 P\n0.787443 0.250000 0.500000 P\n0.750000 0.787443 0.000000 P\n0.250000 0.712557 0.000000 P\n0.712557 0.750000 0.500000 P\n0.212557 0.750000 0.500000 P\n0.250000 0.212557 0.000000 P\n0.750000 0.287443 0.000000 P\n0.910274 0.884065 0.991779 S\n0.165279 0.728205 0.820001 S\n0.089726 0.115935 0.008221 S\n0.392286 0.089726 0.508221 S\n0.115934 0.918495 0.508221 S\n0.107713 0.581504 0.491779 S\n0.410274 0.107713 0.991779 S\n0.908204 0.845278 0.679999 S\n0.384065 0.410274 0.491779 S\n0.918495 0.392286 0.008221 S\n0.581504 0.384065 0.991779 S\n0.771794 0.334720 0.679999 S\n0.845279 0.771794 0.179999 S\n0.334720 0.908204 0.179999 S\n0.607713 0.910274 0.491779 S\n0.884065 0.081505 0.491779 S\n0.418495 0.615934 0.008221 S\n0.589726 0.892286 0.008221 S\n0.892286 0.418495 0.508221 S\n0.615935 0.589725 0.508221 S\n0.345279 0.408204 0.179999 S\n0.081504 0.607713 0.991779 S\n0.271794 0.345278 0.679999 S\n0.665279 0.091795 0.820001 S\n0.154721 0.228205 0.820001 S\n0.228205 0.665279 0.320001 S\n0.091795 0.154721 0.320001 S\n0.654721 0.591795 0.820001 S\n0.728205 0.654721 0.320001 S\n0.591796 0.165279 0.320001 S\n0.408204 0.834720 0.679999 S\n0.834720 0.271794 0.179999 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Er",
"P",
"S"
],
"chemical_system": "Er-P-S",
"density": 4.045303150894791,
"density_atomic": 0.04476923442482696,
"volume": 1072.164860906833,
"volume_molar": 13.451516063139103,
"formula_full": "Er8 P8 S32",
"formula_reduced": "ErPS4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.020420916666667,
"spacegroup": 142
}
]
}