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=-id&page=152",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-id&page=150",
"results": [
{
"id": "jvasp-96816",
"created_at": "2022-09-04T14:36:15.494047Z",
"updated_at": "2022-09-04T14:36:15.494080Z",
"structure_string": "Na3 Nd3 H6 S6 O27\n1.0\n6.972492 -0.000000 -0.000000\n-3.486246 6.038355 0.000000\n0.000000 0.000000 12.884591\nNa Nd H S O\n3 3 6 6 27\ndirect\n0.529221 0.529222 0.500000 Na\n0.470778 0.000000 0.833333 Na\n-0.000000 0.470779 0.166667 Na\n0.432926 0.000000 0.333333 Nd\n-0.000000 0.432927 0.666667 Nd\n0.567073 0.567074 0.000000 Nd\n0.043571 0.099855 0.372311 H\n0.099855 0.043571 0.627689 H\n0.943716 0.900146 0.294355 H\n0.956429 0.056284 0.961022 H\n0.900145 0.943717 0.705645 H\n0.056284 0.956430 0.038978 H\n0.545269 0.558283 0.244336 S\n0.441717 0.986987 0.577669 S\n0.013013 0.454731 0.911003 S\n0.986986 0.441717 0.422331 S\n0.558283 0.545270 0.755663 S\n0.454730 0.013013 0.088997 S\n0.388507 0.130048 0.511413 O\n0.869952 0.258460 0.844747 O\n0.167550 0.409401 0.970629 O\n0.241850 0.832450 0.637296 O\n0.132925 0.643385 0.838235 O\n0.643384 0.132925 0.161765 O\n0.121104 0.617886 0.346938 O\n0.617885 0.121105 0.653061 O\n0.510459 0.867076 0.504901 O\n0.832449 0.241850 0.362704 O\n0.496780 0.878896 0.013606 O\n0.758150 0.590600 0.696038 O\n0.077781 0.000000 0.333333 O\n0.590599 0.758151 0.303962 O\n0.356616 0.489541 0.171568 O\n0.867075 0.510459 0.495099 O\n0.503219 0.382115 0.319727 O\n0.382115 0.503220 0.680272 O\n0.409400 0.167551 0.029371 O\n0.130048 0.388508 0.488587 O\n0.878895 0.496781 0.986394 O\n0.922219 0.922220 0.000000 O\n0.611492 0.741541 0.821920 O\n-0.000000 0.077781 0.666667 O\n0.489541 0.356616 0.828432 O\n0.741540 0.611493 0.178080 O\n0.258459 0.869953 0.155253 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Na",
"Nd",
"H",
"S",
"O"
],
"chemical_system": "H-Na-Nd-O-S",
"density": 3.465476904230123,
"density_atomic": 0.08295359461976597,
"volume": 542.4719713023445,
"volume_molar": 7.259650154527554,
"formula_full": "Na3 Nd3 H6 S6 O27",
"formula_reduced": "NaNdH2S2O9",
"formula_anonymous": "ABC2D2E9",
"energy_above_hull": 2.4849481333333334,
"spacegroup": 152
},
{
"id": "jvasp-96812",
"created_at": "2022-09-04T14:36:13.462854Z",
"updated_at": "2022-09-04T14:36:13.462881Z",
"structure_string": "Si2 H16 C4 N2 Cl2 O2\n1.0\n5.465383 0.041546 -1.201994\n-0.784684 6.181577 -1.226413\n-0.032327 0.025497 8.628556\nSi H C N Cl O\n2 16 4 2 2 2\ndirect\n0.941045 0.296699 0.677645 Si\n0.058955 0.703302 0.322357 Si\n0.183473 0.848419 0.480203 H\n0.777419 0.434051 0.986088 H\n0.538102 0.091743 0.254275 H\n0.715013 0.842650 0.657943 H\n0.284987 0.157352 0.342058 H\n0.792495 0.192534 0.068110 H\n0.222581 0.565950 0.013913 H\n0.152344 0.494332 0.275189 H\n0.207505 0.807468 0.931891 H\n0.265226 0.164310 0.131485 H\n0.506674 0.246989 0.947467 H\n0.816527 0.151582 0.519799 H\n0.734774 0.835691 0.868516 H\n0.847656 0.505670 0.724813 H\n0.461898 0.908259 0.745727 H\n0.493326 0.753012 0.052534 H\n0.291812 0.737810 0.035735 C\n0.708188 0.262192 0.964267 C\n0.335715 0.081396 0.230456 C\n0.664285 0.918605 0.769545 C\n0.239560 0.852982 0.185695 N\n0.760440 0.147019 0.814306 N\n0.288797 0.404912 0.636207 Cl\n0.711203 0.595090 0.363794 Cl\n0.036295 0.168885 0.832508 O\n0.963705 0.831116 0.167494 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Si",
"density": 1.4300749956213086,
"density_atomic": 0.09597233272522009,
"volume": 291.7507494599224,
"volume_molar": 6.274871714582667,
"formula_full": "Si2 H16 C4 N2 Cl2 O2",
"formula_reduced": "SiH8C2NClO",
"formula_anonymous": "ABCDE2F8",
"energy_above_hull": 3.814080672678572,
"spacegroup": 2
},
{
"id": "jvasp-96811",
"created_at": "2022-09-04T14:36:11.682211Z",
"updated_at": "2022-09-04T14:36:11.682231Z",
"structure_string": "Li2 U2 P2 H16 O20\n1.0\n6.902416 -0.000000 0.000000\n0.000000 6.902416 0.000000\n0.000000 -0.000000 9.031691\nLi U P H O\n2 2 2 16 20\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.250000 0.250000 0.104302 U\n0.750000 0.750000 0.895698 U\n0.750000 0.250000 0.000000 P\n0.250000 0.750000 0.000000 P\n0.584106 0.895692 0.385392 H\n0.424842 0.835312 0.270933 H\n0.835312 0.075158 0.270933 H\n0.075158 0.664689 0.270933 H\n0.084105 0.395692 0.614608 H\n0.604309 0.584106 0.385392 H\n0.164688 0.924842 0.729066 H\n0.104308 0.084105 0.614608 H\n0.575159 0.164688 0.729066 H\n0.924842 0.335312 0.729066 H\n0.895692 0.915895 0.385392 H\n0.664689 0.424842 0.270933 H\n0.395692 0.415895 0.614608 H\n0.915895 0.604309 0.385392 H\n0.335312 0.575159 0.729066 H\n0.415895 0.104308 0.614608 H\n0.750000 0.750000 0.693916 O\n0.250000 0.250000 0.306084 O\n0.471104 0.806931 0.372538 O\n0.078835 0.805048 0.897447 O\n0.028897 0.693070 0.372538 O\n0.578835 0.305048 0.102552 O\n0.806931 0.028897 0.372538 O\n0.693070 0.471104 0.372538 O\n0.971104 0.306931 0.627462 O\n0.421166 0.694952 0.897447 O\n0.750000 0.750000 0.097280 O\n0.528897 0.193069 0.627462 O\n0.193069 0.971104 0.627462 O\n0.305048 0.921166 0.102552 O\n0.921166 0.194952 0.102552 O\n0.250000 0.250000 0.902720 O\n0.194952 0.578835 0.102552 O\n0.694952 0.078835 0.897447 O\n0.306931 0.528897 0.627462 O\n0.805048 0.421166 0.897447 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Li",
"U",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-U",
"density": 3.426824776108309,
"density_atomic": 0.09760632456656529,
"volume": 430.29998503177893,
"volume_molar": 6.169826378303013,
"formula_full": "Li2 U2 P2 H16 O20",
"formula_reduced": "LiUP(H4O5)2",
"formula_anonymous": "ABCD8E10",
"energy_above_hull": 3.1941422142857148,
"spacegroup": 85
},
{
"id": "jvasp-96809",
"created_at": "2022-09-04T14:36:06.670032Z",
"updated_at": "2022-09-04T14:36:06.670049Z",
"structure_string": "Na4 Mn4 F12\n1.0\n5.521959 -0.000000 0.000000\n0.000000 5.779521 0.000000\n0.000000 0.000000 7.996292\nNa Mn F\n4 4 12\ndirect\n0.481940 0.937800 0.250000 Na\n0.981940 0.562200 0.750000 Na\n0.018061 0.437800 0.250000 Na\n0.518061 0.062200 0.750000 Na\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.310635 0.194774 0.435026 F\n0.810635 0.305226 0.564974 F\n0.189366 0.694774 0.435026 F\n0.689366 0.805226 0.564974 F\n0.310635 0.194774 0.064974 F\n0.123820 0.944447 0.750000 F\n0.376180 0.444447 0.750000 F\n0.876180 0.055553 0.250000 F\n0.689366 0.805226 0.935026 F\n0.623820 0.555553 0.250000 F\n0.810635 0.305226 0.935026 F\n0.189366 0.694774 0.064974 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Mn",
"F"
],
"chemical_system": "F-Mn-Na",
"density": 3.511732979119084,
"density_atomic": 0.07837116939324859,
"volume": 255.19588587028193,
"volume_molar": 7.684127730418664,
"formula_full": "Na4 Mn4 F12",
"formula_reduced": "NaMnF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.2195003553505746,
"spacegroup": 62
},
{
"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-96805",
"created_at": "2022-09-04T14:35:59.668193Z",
"updated_at": "2022-09-04T14:35:59.668225Z",
"structure_string": "La8 S6 N2 Cl6\n1.0\n9.432919 0.000000 0.000000\n-4.716459 8.169147 0.000000\n0.000000 0.000000 7.000642\nLa S N Cl\n8 6 2 6\ndirect\n0.200473 0.400946 0.250753 La\n0.200473 0.799527 0.250753 La\n0.333333 0.666667 0.710576 La\n0.799527 0.200473 0.750753 La\n0.400946 0.200473 0.750753 La\n0.799527 0.599054 0.750753 La\n0.599054 0.799527 0.250753 La\n0.666667 0.333333 0.210577 La\n0.061371 0.530686 0.970309 S\n0.938629 0.469314 0.470309 S\n0.530686 0.469314 0.470309 S\n0.530686 0.061371 0.470309 S\n0.469314 0.938629 0.970309 S\n0.469314 0.530686 0.970309 S\n0.333333 0.666667 0.366189 N\n0.666667 0.333333 0.866189 N\n0.869496 0.738993 0.143248 Cl\n0.130504 0.869497 0.643248 Cl\n0.869496 0.130504 0.143248 Cl\n0.130504 0.261008 0.643248 Cl\n0.261007 0.130504 0.143248 Cl\n0.738993 0.869497 0.643248 Cl\n",
"nsites": 22,
"nelements": 4,
"elements": [
"La",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-La-N-S",
"density": 4.7537726496458195,
"density_atomic": 0.04078138728771675,
"volume": 539.461785465703,
"volume_molar": 14.766885485069935,
"formula_full": "La8 S6 N2 Cl6",
"formula_reduced": "La4S3NCl3",
"formula_anonymous": "AB3C3D4",
"energy_above_hull": 1.837507768409091,
"spacegroup": 186
},
{
"id": "jvasp-96803",
"created_at": "2022-09-04T14:35:56.817154Z",
"updated_at": "2022-09-04T14:35:56.817186Z",
"structure_string": "K1 Ca12 Si4 S2 O26 F1\n1.0\n6.965786 -0.007571 12.523336\n3.242685 6.165001 12.523336\n-0.012552 -0.007571 14.330247\nK Ca Si S O F\n1 12 4 2 26 1\ndirect\n0.000000 0.000000 0.000000 K\n0.555474 0.083069 0.555473 Ca\n0.688102 0.225025 0.688102 Ca\n0.555473 0.555473 0.083069 Ca\n0.225024 0.688102 0.688103 Ca\n0.774976 0.311898 0.311898 Ca\n0.916931 0.444527 0.444527 Ca\n0.083069 0.555473 0.555474 Ca\n0.444527 0.444527 0.916931 Ca\n0.311898 0.774975 0.311899 Ca\n0.688102 0.688102 0.225025 Ca\n0.311898 0.311898 0.774976 Ca\n0.444527 0.916931 0.444528 Ca\n0.204047 0.204047 0.204047 Si\n0.917615 0.917615 0.917615 Si\n0.795953 0.795953 0.795953 Si\n0.082385 0.082385 0.082385 Si\n0.676432 0.676432 0.676432 S\n0.323568 0.323568 0.323568 S\n0.431747 0.431747 0.431748 O\n0.244805 0.244805 0.244805 O\n0.681849 0.681849 0.060574 O\n0.640016 0.640016 0.640016 O\n0.123098 0.123098 0.123098 O\n0.181770 0.800685 0.800686 O\n0.800685 0.800685 0.181770 O\n0.800639 0.465132 0.800639 O\n0.755195 0.755195 0.755195 O\n0.359984 0.359984 0.359984 O\n0.318150 0.939427 0.318152 O\n0.199315 0.199315 0.818230 O\n0.568253 0.568253 0.568253 O\n0.465132 0.800639 0.800640 O\n0.199315 0.818230 0.199316 O\n0.681850 0.060573 0.681849 O\n0.199361 0.534868 0.199361 O\n0.939427 0.318151 0.318151 O\n0.818230 0.199315 0.199315 O\n0.199361 0.199361 0.534868 O\n0.534868 0.199361 0.199361 O\n0.060573 0.681849 0.681850 O\n0.318151 0.318151 0.939427 O\n0.800639 0.800639 0.465133 O\n0.876902 0.876902 0.876903 O\n0.800685 0.181770 0.800685 O\n0.500000 0.500000 0.500000 F\n",
"nsites": 46,
"nelements": 6,
"elements": [
"K",
"Ca",
"Si",
"S",
"O",
"F"
],
"chemical_system": "Ca-F-K-O-S-Si",
"density": 3.0448225391898527,
"density_atomic": 0.07454531327223954,
"volume": 617.0743401668723,
"volume_molar": 8.07849681710658,
"formula_full": "K1 Ca12 Si4 S2 O26 F1",
"formula_reduced": "KCa12Si4S2O26F",
"formula_anonymous": "ABC2D4E12F26",
"energy_above_hull": 1.9912401896195653,
"spacegroup": 166
},
{
"id": "jvasp-96802",
"created_at": "2022-09-04T14:35:54.805688Z",
"updated_at": "2022-09-04T14:35:54.805711Z",
"structure_string": "Cu12 Ge2 W2 S16\n1.0\n7.557855 0.000000 0.000000\n-3.778928 6.545295 -0.000000\n-0.000000 0.000000 12.438611\nCu Ge W S\n12 2 2 16\ndirect\n0.839231 0.678461 0.105590 Cu\n0.504023 0.495977 0.353199 Cu\n0.008046 0.504023 0.853199 Cu\n0.839231 0.160769 0.105590 Cu\n0.495977 0.504023 0.853199 Cu\n0.160769 0.321538 0.605590 Cu\n0.504023 0.008046 0.353199 Cu\n0.991954 0.495977 0.353199 Cu\n0.160769 0.839230 0.605590 Cu\n0.495977 0.991953 0.853199 Cu\n0.678462 0.839230 0.605590 Cu\n0.321538 0.160769 0.105590 Cu\n0.000000 0.000000 0.852198 Ge\n0.000000 0.000000 0.352198 Ge\n0.666667 0.333333 0.981151 W\n0.333333 0.666667 0.481151 W\n0.502561 0.005121 0.041273 S\n0.670384 0.835191 0.789848 S\n0.164808 0.835191 0.789848 S\n0.497439 0.994879 0.541273 S\n0.994880 0.497439 0.041273 S\n0.333333 0.666667 0.298378 S\n0.000000 0.000000 0.534541 S\n0.497440 0.502560 0.541273 S\n0.666667 0.333333 0.798378 S\n0.835192 0.670383 0.289848 S\n0.005120 0.502560 0.541273 S\n0.835192 0.164808 0.289848 S\n0.329616 0.164808 0.289848 S\n0.000000 0.000000 0.034541 S\n0.164808 0.329616 0.789848 S\n0.502560 0.497439 0.041273 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cu",
"Ge",
"W",
"S"
],
"chemical_system": "Cu-Ge-S-W",
"density": 4.826707729107363,
"density_atomic": 0.052005623967740534,
"volume": 615.3180667508159,
"volume_molar": 11.579787531701527,
"formula_full": "Cu12 Ge2 W2 S16",
"formula_reduced": "Cu6GeWS8",
"formula_anonymous": "ABC6D8",
"energy_above_hull": 1.636307415625,
"spacegroup": 186
},
{
"id": "jvasp-96801",
"created_at": "2022-09-04T14:35:50.855728Z",
"updated_at": "2022-09-04T14:35:50.855752Z",
"structure_string": "Hg4 Se4 O12\n1.0\n4.275964 -0.040075 0.000000\n-1.596405 7.264970 0.000000\n0.000000 0.000000 10.386680\nHg Se O\n4 4 12\ndirect\n0.091977 0.403899 0.828043 Hg\n0.908023 0.596100 0.171957 Hg\n0.908023 0.096100 0.328043 Hg\n0.091977 0.903899 0.671957 Hg\n0.345504 0.679155 0.424425 Se\n0.345503 0.179155 0.075575 Se\n0.654496 0.820845 0.924425 Se\n0.654496 0.320845 0.575575 Se\n0.500729 0.276204 0.216303 O\n0.161537 0.857792 0.475652 O\n0.838463 0.642207 0.975652 O\n0.988799 0.478378 0.638041 O\n0.011200 0.021621 0.138041 O\n0.499270 0.223795 0.716303 O\n0.011201 0.521621 0.361959 O\n0.500730 0.776204 0.283697 O\n0.988800 0.978378 0.861959 O\n0.838463 0.142207 0.524348 O\n0.161536 0.357792 0.024348 O\n0.499271 0.723795 0.783697 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Hg",
"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"density": 6.756705866780612,
"density_atomic": 0.062112742212798285,
"volume": 321.9951218943126,
"volume_molar": 9.695499740404543,
"formula_full": "Hg4 Se4 O12",
"formula_reduced": "HgSeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.3536556933333332,
"spacegroup": 14
},
{
"id": "jvasp-96800",
"created_at": "2022-09-04T14:35:49.356816Z",
"updated_at": "2022-09-04T14:35:49.356843Z",
"structure_string": "Li2 Y2 P8 O24\n1.0\n6.451361 -0.000000 2.786838\n2.222067 7.728367 3.716724\n-0.010537 0.013118 8.885066\nLi Y P O\n2 2 8 24\ndirect\n0.205712 0.750000 0.250000 Li\n0.794287 0.250000 0.750000 Li\n0.701941 0.750000 0.250000 Y\n0.298058 0.250000 0.750000 Y\n0.495725 0.802847 0.903514 P\n0.504274 0.197153 0.096486 P\n0.191472 0.385752 0.340281 P\n0.808528 0.614249 0.659719 P\n0.082496 0.885752 0.840281 P\n0.917504 0.114248 0.159719 P\n0.202086 0.697154 0.596486 P\n0.797914 0.302847 0.403514 P\n0.334174 0.317304 0.456057 O\n0.892464 0.817305 0.956057 O\n0.254051 0.527077 0.731809 O\n0.665825 0.682696 0.543943 O\n0.343907 0.724765 0.414948 O\n0.034773 0.263904 0.420900 O\n0.939567 0.925621 0.200944 O\n0.323642 0.356190 0.155549 O\n0.512937 0.972924 0.768191 O\n0.965226 0.736097 0.579100 O\n0.280423 0.763905 0.920900 O\n0.066132 0.574380 0.299056 O\n0.487063 0.027077 0.231809 O\n0.745949 0.472923 0.268191 O\n0.060433 0.074380 0.799056 O\n0.719577 0.236096 0.079100 O\n0.835380 0.143810 0.344452 O\n0.516379 0.224765 0.914949 O\n0.164619 0.856191 0.655549 O\n0.483620 0.775236 0.085051 O\n0.676358 0.643810 0.844451 O\n0.933868 0.425621 0.700944 O\n0.107536 0.182696 0.043943 O\n0.656092 0.275236 0.585052 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Y",
"P",
"O"
],
"chemical_system": "Li-O-P-Y",
"density": 3.086761406631318,
"density_atomic": 0.08126602203792886,
"volume": 442.98956805339765,
"volume_molar": 7.41040426119211,
"formula_full": "Li2 Y2 P8 O24",
"formula_reduced": "LiY(PO3)4",
"formula_anonymous": "ABC4D12",
"energy_above_hull": 2.960383858333333,
"spacegroup": 15
},
{
"id": "jvasp-9680",
"created_at": "2022-09-04T14:38:03.456553Z",
"updated_at": "2022-09-04T14:38:03.456575Z",
"structure_string": "Ca4 Sn2 O8\n1.0\n3.299105 0.000000 0.000000\n0.000000 5.781592 0.000000\n0.000000 -0.000000 9.759380\nCa Sn O\n4 2 8\ndirect\n0.499999 0.070795 0.318424 Ca\n0.499999 0.929205 0.681576 Ca\n0.499999 0.429205 0.818424 Ca\n0.499999 0.570795 0.181576 Ca\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.136268 0.805772 O\n0.000000 0.863731 0.194228 O\n0.000000 0.636268 0.694228 O\n0.000000 0.363731 0.305772 O\n0.499999 0.270289 0.548480 O\n0.499999 0.729711 0.451520 O\n0.499999 0.229711 0.048480 O\n0.499999 0.770289 0.951520 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 4.689685698286731,
"density_atomic": 0.07520768635711063,
"volume": 186.151185844535,
"volume_molar": 8.00734745569078,
"formula_full": "Ca4 Sn2 O8",
"formula_reduced": "Ca2SnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.1260188904761903,
"spacegroup": 55
},
{
"id": "jvasp-96799",
"created_at": "2022-09-04T14:35:46.312841Z",
"updated_at": "2022-09-04T14:35:46.312867Z",
"structure_string": "Ca1 Ta2 Bi2 O9\n1.0\n3.790287 -0.108914 -1.017687\n-0.215658 3.739348 -1.108709\n-1.468273 -1.574800 14.506186\nCa Ta Bi O\n1 2 2 9\ndirect\n0.500000 0.500001 -0.000000 Ca\n0.772613 0.758215 0.834600 Ta\n0.227388 0.241787 0.165400 Ta\n0.146240 0.118119 0.398866 Bi\n0.853761 0.881883 0.601135 Bi\n0.810896 0.287817 0.853624 O\n0.589543 0.545529 0.682674 O\n0.250601 0.751460 0.501913 O\n0.749400 0.248542 0.498088 O\n0.305650 0.790528 0.854472 O\n0.189105 0.712185 0.146377 O\n0.694352 0.209474 0.145528 O\n0.410458 0.454472 0.317326 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Ta",
"density": 8.313721681102585,
"density_atomic": 0.07271588620528056,
"volume": 192.5301434197928,
"volume_molar": 8.281740172978427,
"formula_full": "Ca1 Ta2 Bi2 O9",
"formula_reduced": "CaTa2Bi2O9",
"formula_anonymous": "AB2C2D9",
"energy_above_hull": 3.0391113514285717,
"spacegroup": 2
}
]
}