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=98",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=96",
"results": [
{
"id": "jvasp-98477",
"created_at": "2022-09-04T14:35:49.683364Z",
"updated_at": "2022-09-04T14:35:49.683391Z",
"structure_string": "Yb20 Si16\n1.0\n7.434637 -0.000000 0.000000\n-0.000000 7.797421 0.000000\n0.000000 0.000000 15.335237\nYb Si\n20 16\ndirect\n0.817213 0.318878 0.622675 Yb\n0.317212 0.181122 0.622675 Yb\n0.817213 0.318878 0.877325 Yb\n0.182788 0.681122 0.377325 Yb\n0.682788 0.818878 0.122675 Yb\n0.970100 0.820796 0.597413 Yb\n0.470100 0.679204 0.902588 Yb\n0.682788 0.818878 0.377325 Yb\n0.529900 0.320796 0.402588 Yb\n0.029900 0.179204 0.402588 Yb\n0.529900 0.320796 0.097413 Yb\n0.470100 0.679204 0.597413 Yb\n0.970100 0.820796 0.902588 Yb\n0.359423 0.008693 0.250000 Yb\n0.859424 0.491307 0.250000 Yb\n0.029900 0.179204 0.097413 Yb\n0.182788 0.681122 0.122675 Yb\n0.640577 0.991307 0.750000 Yb\n0.317212 0.181122 0.877325 Yb\n0.140577 0.508693 0.750000 Yb\n0.360297 0.974486 0.037055 Si\n0.639703 0.025514 0.537055 Si\n0.139703 0.474486 0.962945 Si\n0.139703 0.474486 0.537055 Si\n0.639703 0.025514 0.962945 Si\n0.360297 0.974486 0.462945 Si\n0.860297 0.525514 0.037055 Si\n0.973556 0.904476 0.250000 Si\n0.526445 0.404476 0.750000 Si\n0.026445 0.095524 0.750000 Si\n0.251148 0.378097 0.250000 Si\n0.751148 0.121903 0.250000 Si\n0.248852 0.878097 0.750000 Si\n0.748853 0.621903 0.750000 Si\n0.473556 0.595524 0.250000 Si\n0.860297 0.525514 0.462945 Si\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Yb",
"Si"
],
"chemical_system": "Si-Yb",
"density": 7.3037057877483385,
"density_atomic": 0.04049498630727107,
"volume": 888.9989424082364,
"volume_molar": 14.871324351870925,
"formula_full": "Yb20 Si16",
"formula_reduced": "Yb5Si4",
"formula_anonymous": "A4B5",
"energy_above_hull": 1.0747186555555552,
"spacegroup": 62
},
{
"id": "jvasp-91324",
"created_at": "2022-09-04T14:36:19.805186Z",
"updated_at": "2022-09-04T14:36:19.805213Z",
"structure_string": "Nd8 W4 O24\n1.0\n5.417960 0.000000 0.000000\n0.000000 9.356748 0.000000\n0.000000 0.000000 10.240560\nNd W O\n8 4 24\ndirect\n0.525730 0.104122 0.963032 Nd\n0.474270 0.604122 0.536968 Nd\n0.974270 0.895878 0.463032 Nd\n0.530154 0.218937 0.368993 Nd\n0.030154 0.281063 0.631007 Nd\n0.469846 0.718937 0.131007 Nd\n0.969846 0.781064 0.868993 Nd\n0.025730 0.395878 0.036968 Nd\n0.042760 0.003853 0.148840 W\n0.457240 0.996147 0.648840 W\n0.957240 0.503853 0.351160 W\n0.542759 0.496147 0.851160 W\n0.191880 0.863304 0.678489 O\n0.691880 0.636696 0.321511 O\n0.808119 0.363304 0.821511 O\n0.308119 0.136696 0.178489 O\n0.671703 0.950455 0.786265 O\n0.171703 0.549545 0.213735 O\n0.246711 0.090103 0.509756 O\n0.312695 0.136441 0.760615 O\n0.746711 0.409897 0.490244 O\n0.753289 0.590103 0.990244 O\n0.253289 0.909897 0.009756 O\n0.720521 0.110539 0.564709 O\n0.220521 0.389461 0.435291 O\n0.279479 0.610540 0.935291 O\n0.828297 0.049545 0.286265 O\n0.779479 0.889461 0.064709 O\n0.065744 0.649900 0.476081 O\n0.434256 0.350101 0.976081 O\n0.934256 0.149899 0.023919 O\n0.187305 0.863559 0.260615 O\n0.687305 0.636441 0.739385 O\n0.812695 0.363559 0.239385 O\n0.565744 0.850101 0.523919 O\n0.328297 0.450455 0.713735 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Nd",
"W",
"O"
],
"chemical_system": "Nd-O-W",
"density": 7.271397731206142,
"density_atomic": 0.06934546535186956,
"volume": 519.1399295877599,
"volume_molar": 8.684260361427718,
"formula_full": "Nd8 W4 O24",
"formula_reduced": "Nd2WO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.0210160000000004,
"spacegroup": 19
},
{
"id": "jvasp-99069",
"created_at": "2022-09-04T14:35:59.711116Z",
"updated_at": "2022-09-04T14:35:59.711142Z",
"structure_string": "K2 Zr4 P6 O24\n1.0\n7.805342 -0.011512 5.427675\n2.830553 7.274027 5.427675\n-0.016860 -0.011512 9.506983\nK Zr P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 K\n0.499999 0.500001 0.499999 K\n0.148845 0.148846 0.148845 Zr\n0.351154 0.351155 0.351154 Zr\n0.851153 0.851155 0.851153 Zr\n0.648845 0.648846 0.648845 Zr\n0.750000 0.036931 0.463069 P\n0.036930 0.463070 0.749999 P\n0.463069 0.750001 0.036930 P\n0.249999 0.963070 0.536930 P\n0.963069 0.536931 0.249999 P\n0.536930 0.250001 0.963069 P\n0.367043 0.239789 0.989099 O\n0.739788 0.867045 0.489099 O\n0.760211 0.010901 0.632955 O\n0.010900 0.632957 0.760211 O\n0.632955 0.760212 0.010900 O\n0.132956 0.510901 0.260211 O\n0.510900 0.260212 0.132956 O\n0.260211 0.132956 0.510900 O\n0.239788 0.989100 0.367043 O\n0.989099 0.367044 0.239788 O\n0.069186 0.294078 0.922545 O\n0.930812 0.705923 0.077454 O\n0.922545 0.069187 0.294077 O\n0.577454 0.205923 0.430813 O\n0.205922 0.430814 0.577454 O\n0.430813 0.577455 0.205922 O\n0.489099 0.739790 0.867043 O\n0.705922 0.077455 0.930812 O\n0.077454 0.930814 0.705922 O\n0.422545 0.794078 0.569186 O\n0.794077 0.569187 0.422544 O\n0.569186 0.422546 0.794077 O\n0.294077 0.922546 0.069186 O\n0.867043 0.489100 0.739788 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Zr",
"P",
"O"
],
"chemical_system": "K-O-P-Zr",
"density": 3.108711850291047,
"density_atomic": 0.06653626140103329,
"volume": 541.0583528734443,
"volume_molar": 9.050915445493422,
"formula_full": "K2 Zr4 P6 O24",
"formula_reduced": "KZr2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy_above_hull": 3.0214241944444447,
"spacegroup": 167
},
{
"id": "jvasp-88681",
"created_at": "2022-09-04T14:36:08.113246Z",
"updated_at": "2022-09-04T14:36:08.113283Z",
"structure_string": "Sr4 Al8 Si4 N8 O12\n1.0\n4.963386 0.000000 0.000000\n0.000000 8.126617 0.000000\n0.000000 0.000000 11.388207\nSr Al Si N O\n4 8 4 8 12\ndirect\n0.516029 0.043478 0.164768 Sr\n0.016029 0.456522 0.835232 Sr\n0.983972 0.956522 0.664768 Sr\n0.483972 0.543478 0.335232 Sr\n0.016113 0.028611 0.957462 Al\n0.516114 0.471389 0.042538 Al\n0.005676 0.337253 0.162409 Al\n0.483887 0.971390 0.457462 Al\n0.983888 0.528611 0.542538 Al\n0.994325 0.837253 0.337591 Al\n0.494325 0.662747 0.662409 Al\n0.505676 0.162747 0.837591 Al\n0.998389 0.702326 0.074558 Si\n0.501612 0.297675 0.574558 Si\n0.498388 0.797674 0.925442 Si\n0.001612 0.202326 0.425442 Si\n0.171260 0.520080 0.096325 N\n0.671261 0.979920 0.903675 N\n0.787063 0.344404 0.491051 N\n0.828741 0.020080 0.403675 N\n0.212938 0.844404 0.008949 N\n0.328740 0.479920 0.596325 N\n0.287063 0.155596 0.508950 N\n0.712938 0.655596 0.991051 N\n0.452096 0.846639 0.583719 O\n0.652755 0.368593 0.168386 O\n0.152755 0.131407 0.831614 O\n0.347246 0.868593 0.331614 O\n0.131906 0.292210 0.305103 O\n0.868095 0.792210 0.194897 O\n0.047904 0.153361 0.083719 O\n0.547904 0.346639 0.916281 O\n0.368095 0.707791 0.805103 O\n0.952097 0.653362 0.416282 O\n0.847246 0.631407 0.668386 O\n0.631906 0.207790 0.694897 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr",
"density": 3.5525157265824956,
"density_atomic": 0.0783717066957896,
"volume": 459.3494453264732,
"volume_molar": 7.6840750493998495,
"formula_full": "Sr4 Al8 Si4 N8 O12",
"formula_reduced": "SrAl2SiN2O3",
"formula_anonymous": "ABC2D2E3",
"energy_above_hull": 2.8061452788888888,
"spacegroup": 19
},
{
"id": "jvasp-98620",
"created_at": "2022-09-04T14:35:56.969238Z",
"updated_at": "2022-09-04T14:35:56.969268Z",
"structure_string": "Ba4 H8 C8 O16\n1.0\n8.860846 0.000000 0.000000\n0.000000 7.638982 0.000000\n0.000000 0.000000 6.832715\nBa H C O\n4 8 8 16\ndirect\n0.911403 0.538255 0.327706 Ba\n0.588598 0.461744 0.827706 Ba\n0.411403 0.961744 0.672295 Ba\n0.088598 0.038256 0.172295 Ba\n0.446709 0.699226 0.250777 H\n0.053292 0.300774 0.750777 H\n0.946709 0.800774 0.749224 H\n0.553292 0.199226 0.249223 H\n0.738280 0.045594 0.986282 H\n0.761720 0.954406 0.486281 H\n0.238280 0.454406 0.013719 H\n0.261720 0.545594 0.513719 H\n0.264813 0.400705 0.496085 C\n0.235187 0.599295 -0.003915 C\n0.735187 0.900705 0.003915 C\n0.764814 0.099295 0.503916 C\n0.040971 0.871474 0.677809 C\n0.959029 0.371474 0.822192 C\n0.540971 0.628526 0.322192 C\n0.459029 0.128526 0.177808 C\n0.860189 0.182332 0.402417 O\n0.639811 0.817668 0.902417 O\n0.170477 0.334481 0.377116 O\n0.329523 0.665519 0.877116 O\n0.670477 0.165519 0.622885 O\n0.829524 0.834481 0.122884 O\n0.394012 0.007691 0.273225 O\n0.894012 0.492308 0.726775 O\n0.605989 0.507691 0.226775 O\n0.421732 0.176812 0.005705 O\n0.078268 0.823188 0.505705 O\n0.921732 0.323188 0.994296 O\n0.578269 0.676812 0.494296 O\n0.139811 0.682332 0.097584 O\n0.105989 0.992308 0.773226 O\n0.360189 0.317668 0.597584 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"H",
"C",
"O"
],
"chemical_system": "Ba-C-H-O",
"density": 3.265297523321856,
"density_atomic": 0.07783922785986452,
"volume": 462.491740858626,
"volume_molar": 7.736639899411358,
"formula_full": "Ba4 H8 C8 O16",
"formula_reduced": "BaH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.3247488855555547,
"spacegroup": 19
},
{
"id": "jvasp-96935",
"created_at": "2022-09-04T14:36:07.865868Z",
"updated_at": "2022-09-04T14:36:07.865895Z",
"structure_string": "Rb2 Li14 Si4 O16\n1.0\n5.889986 -0.000000 -2.394278\n-0.025738 7.768024 -0.063317\n-0.002244 0.003471 8.436375\nRb Li Si O\n2 14 4 16\ndirect\n0.755497 0.531989 0.510993 Rb\n0.244504 0.468011 0.489006 Rb\n0.000000 0.000000 0.000000 Li\n0.643820 0.865673 0.287638 Li\n0.072335 0.865632 0.631640 Li\n0.559307 0.865632 0.631640 Li\n0.356181 0.134327 0.712361 Li\n0.440695 0.134368 0.368359 Li\n0.500000 0.000000 -0.000000 Li\n0.933007 0.709164 0.866012 Li\n0.676486 0.367242 0.860710 Li\n0.927666 0.134368 0.368359 Li\n0.066994 0.290836 0.133987 Li\n0.815775 0.632757 0.139290 Li\n0.184226 0.367242 0.860710 Li\n0.323515 0.632757 0.139290 Li\n0.852651 0.139236 0.705299 Si\n0.147350 0.860763 0.294700 Si\n0.429605 0.705670 0.859207 Si\n0.570396 0.294329 0.140792 Si\n0.978307 0.804949 0.394382 O\n0.182457 0.604646 0.802033 O\n0.380423 0.395353 0.197966 O\n0.616223 0.102142 0.232446 O\n0.817544 0.395353 0.197966 O\n0.416077 0.804949 0.394382 O\n0.583924 0.195050 0.605617 O\n0.871960 0.929529 0.743918 O\n0.383778 0.897857 0.767554 O\n0.021694 0.195050 0.605617 O\n0.533576 0.748626 0.067150 O\n0.052145 0.763539 0.104289 O\n0.619579 0.604646 0.802033 O\n0.128041 0.070471 0.256081 O\n0.947857 0.236461 0.895710 O\n0.466425 0.251373 0.932849 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Si",
"O"
],
"chemical_system": "Li-O-Rb-Si",
"density": 2.738246211771697,
"density_atomic": 0.09327538858637299,
"volume": 385.95390001151276,
"volume_molar": 6.456301979834155,
"formula_full": "Rb2 Li14 Si4 O16",
"formula_reduced": "RbLi7(SiO4)2",
"formula_anonymous": "AB2C7D8",
"energy_above_hull": 1.918599733333333,
"spacegroup": 12
},
{
"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-88221",
"created_at": "2022-09-04T14:36:11.960896Z",
"updated_at": "2022-09-04T14:36:11.960907Z",
"structure_string": "P16 S12 I8\n1.0\n6.619154 0.000000 0.000000\n0.000000 9.334018 0.000000\n0.000000 0.000000 16.379173\nP S I\n16 12 8\ndirect\n0.454910 0.491162 0.353800 P\n0.045090 0.991162 0.146200 P\n0.199335 0.873219 0.250000 P\n0.699335 0.626781 0.750000 P\n0.741199 0.750645 0.250000 P\n0.454910 0.491162 0.146200 P\n0.241199 0.749356 0.750000 P\n0.758800 0.250645 0.250000 P\n0.954910 0.008838 0.853800 P\n0.545089 0.508839 0.646200 P\n0.258801 0.249355 0.750000 P\n0.954910 0.008838 0.646200 P\n0.300665 0.373219 0.250000 P\n0.800664 0.126781 0.750000 P\n0.045090 0.991162 0.353800 P\n0.545089 0.508839 0.853800 P\n0.250764 0.606573 0.646864 S\n0.249236 0.106572 0.646864 S\n0.456729 0.175098 0.250000 S\n0.956729 0.324902 0.750000 S\n0.749235 0.393428 0.353136 S\n0.043270 0.675098 0.250000 S\n0.749235 0.393428 0.146864 S\n0.250764 0.606573 0.853136 S\n0.543270 0.824902 0.750000 S\n0.249236 0.106572 0.853136 S\n0.750764 0.893428 0.146864 S\n0.750764 0.893428 0.353136 S\n0.230375 0.851732 0.462583 I\n0.730375 0.648269 0.962583 I\n0.269624 0.351732 0.037417 I\n0.269624 0.351732 0.462583 I\n0.769624 0.148269 0.962583 I\n0.769624 0.148269 0.537417 I\n0.230375 0.851732 0.037417 I\n0.730375 0.648269 0.537417 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"P",
"S",
"I"
],
"chemical_system": "I-P-S",
"density": 3.110511279578635,
"density_atomic": 0.035574549677867745,
"volume": 1011.9594014818111,
"volume_molar": 16.92822766424672,
"formula_full": "P16 S12 I8",
"formula_reduced": "P4S3I2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.2122282833333333,
"spacegroup": 62
},
{
"id": "jvasp-25883",
"created_at": "2022-09-04T14:38:32.874050Z",
"updated_at": "2022-09-04T14:38:32.874076Z",
"structure_string": "Ba10 Ru4 Cl4 O18\n1.0\n2.932434 -5.079124 0.000000\n2.932434 5.079124 -0.000000\n0.000000 -0.000000 25.216687\nBa Ru Cl O\n10 4 4 18\ndirect\n0.666666 0.333333 0.829296 Ba\n0.333333 0.666666 0.170704 Ba\n0.333333 0.666666 0.581404 Ba\n0.333333 0.666666 0.329296 Ba\n0.333333 0.666666 0.918596 Ba\n0.666666 0.333333 0.081404 Ba\n0.666666 0.333333 0.418596 Ba\n0.666666 0.333333 0.670704 Ba\n0.666666 0.333333 0.250000 Ba\n0.333333 0.666666 0.750000 Ba\n0.000000 0.000000 0.806173 Ru\n0.000000 0.000000 0.306173 Ru\n0.000000 0.000000 0.193827 Ru\n0.000000 0.000000 0.693827 Ru\n0.333333 0.666666 0.045990 Cl\n0.666666 0.333333 0.954010 Cl\n0.666666 0.333333 0.545990 Cl\n0.333333 0.666666 0.454010 Cl\n0.848764 0.151235 0.750000 O\n0.160390 0.320781 0.655789 O\n0.679218 0.839609 0.655789 O\n0.160390 0.839609 0.844212 O\n0.839609 0.679218 0.344211 O\n0.302469 0.151235 0.750000 O\n0.839609 0.160390 0.344211 O\n0.160390 0.839609 0.655789 O\n0.848764 0.697530 0.750000 O\n0.320781 0.160390 0.344211 O\n0.679218 0.839609 0.844212 O\n0.320781 0.160390 0.155789 O\n0.839609 0.679218 0.155789 O\n0.160390 0.320781 0.844212 O\n0.697530 0.848764 0.250000 O\n0.151235 0.302469 0.250000 O\n0.151235 0.848764 0.250000 O\n0.839609 0.160390 0.155789 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Ru",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O-Ru",
"density": 4.879613778877639,
"density_atomic": 0.04792558417870715,
"volume": 751.164552648154,
"volume_molar": 12.565607416582264,
"formula_full": "Ba10 Ru4 Cl4 O18",
"formula_reduced": "Ba5Ru2Cl2O9",
"formula_anonymous": "A2B2C5D9",
"energy_above_hull": 1.9441400269444444,
"spacegroup": 194
},
{
"id": "jvasp-98489",
"created_at": "2022-09-04T14:36:18.721729Z",
"updated_at": "2022-09-04T14:36:18.721751Z",
"structure_string": "Tc8 O28\n1.0\n5.469602 -0.000000 0.000000\n-0.000000 7.146211 0.000000\n0.000000 0.000000 13.777176\nTc O\n8 28\ndirect\n0.798866 0.982868 0.891718 Tc\n0.798866 0.482868 0.608282 Tc\n0.298866 0.517132 0.891718 Tc\n0.701134 0.982868 0.391718 Tc\n0.298866 0.017132 0.608282 Tc\n0.201134 0.517132 0.391718 Tc\n0.701134 0.482868 0.108282 Tc\n0.201134 0.017132 0.108282 Tc\n0.935869 0.556394 0.710979 O\n0.198913 0.739564 0.876914 O\n0.564130 0.056394 0.289021 O\n0.064130 0.943605 0.210979 O\n0.064130 0.443606 0.289021 O\n0.564130 0.556394 0.210979 O\n0.435870 0.943605 0.710979 O\n0.935869 0.056394 0.789021 O\n0.698913 0.260435 0.623086 O\n0.435870 0.443606 0.789021 O\n0.551807 0.620237 0.586854 O\n0.301087 0.739564 0.376914 O\n0.051807 0.379763 0.913146 O\n0.948192 0.120237 0.413146 O\n0.448193 0.879763 0.086854 O\n0.448193 0.379763 0.413146 O\n0.948192 0.620237 0.086854 O\n0.051807 0.879763 0.586854 O\n0.301087 0.239565 0.123086 O\n0.551807 0.120237 0.913146 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.698913 0.760435 0.876914 O\n0.198913 0.239565 0.623086 O\n0.801087 0.260435 0.123086 O\n0.000000 0.000000 0.000000 O\n0.801087 0.760435 0.376914 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Tc",
"O"
],
"chemical_system": "O-Tc",
"density": 3.7989372131366386,
"density_atomic": 0.06685143492033109,
"volume": 538.5075136068853,
"volume_molar": 9.00824457571744,
"formula_full": "Tc8 O28",
"formula_reduced": "Tc2O7",
"formula_anonymous": "A2B7",
"energy_above_hull": 3.490059722222222,
"spacegroup": 61
},
{
"id": "jvasp-95332",
"created_at": "2022-09-04T14:36:32.921252Z",
"updated_at": "2022-09-04T14:36:32.921271Z",
"structure_string": "Zn4 Pb8 F24\n1.0\n5.708149 -0.000000 -0.000000\n-0.000000 5.708149 -0.000000\n-0.000000 0.000000 16.022523\nZn Pb F\n4 8 24\ndirect\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.008814 0.008814 0.844136 Pb\n0.991186 0.991186 0.155864 Pb\n0.508814 0.508814 0.155864 Pb\n0.008814 0.491186 0.344136 Pb\n0.491186 0.008814 0.344136 Pb\n0.991186 0.508814 0.655864 Pb\n0.491186 0.491186 0.844136 Pb\n0.508814 0.991186 0.655864 Pb\n0.556847 0.556847 0.622008 F\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.000000 F\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.000000 F\n0.943153 0.943153 0.622008 F\n0.750000 0.750000 0.759707 F\n0.556847 0.943153 0.122008 F\n0.750000 0.750000 0.259707 F\n0.250000 0.250000 0.740293 F\n0.250000 0.250000 0.240293 F\n0.750000 0.250000 0.250000 F\n0.250000 0.750000 0.750000 F\n0.250000 0.750000 0.250000 F\n0.943153 0.556847 0.122008 F\n0.750000 0.250000 0.750000 F\n0.750000 0.750000 0.462138 F\n0.250000 0.250000 0.537862 F\n0.250000 0.250000 0.037862 F\n0.056847 0.056847 0.377992 F\n0.443153 0.056847 0.877992 F\n0.056847 0.443153 0.877992 F\n0.750000 0.750000 0.962138 F\n0.443153 0.443153 0.377992 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zn",
"Pb",
"F"
],
"chemical_system": "F-Pb-Zn",
"density": 7.554876192187101,
"density_atomic": 0.06895741854659858,
"volume": 522.0613062200506,
"volume_molar": 8.733129642796134,
"formula_full": "Zn4 Pb8 F24",
"formula_reduced": "ZnPb2F6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 138
},
{
"id": "jvasp-26074",
"created_at": "2022-09-04T14:37:11.854150Z",
"updated_at": "2022-09-04T14:37:11.854160Z",
"structure_string": "Rb12 Fe8 Se16\n1.0\n7.611369 0.000000 0.000000\n-0.000000 11.199298 0.000000\n0.000000 0.000000 12.552353\nRb Fe Se\n12 8 16\ndirect\n0.093521 0.250000 0.763467 Rb\n0.593521 0.250000 0.736533 Rb\n0.906479 0.750000 0.236533 Rb\n0.406479 0.750000 0.263467 Rb\n0.081915 0.435754 0.133891 Rb\n0.581915 0.064246 0.366109 Rb\n0.918085 0.935754 0.866108 Rb\n0.418085 0.564246 0.633891 Rb\n0.918085 0.564246 0.866108 Rb\n0.418085 0.935754 0.633891 Rb\n0.081915 0.064246 0.133891 Rb\n0.581915 0.435754 0.366109 Rb\n0.555621 0.366091 0.029439 Fe\n0.055621 0.133909 0.470561 Fe\n0.944380 0.633909 0.529439 Fe\n0.444379 0.866091 0.970560 Fe\n0.944380 0.866091 0.529439 Fe\n0.555621 0.133909 0.029439 Fe\n0.055621 0.366091 0.470561 Fe\n0.444379 0.633909 0.970560 Fe\n0.354750 0.055329 0.893961 Se\n0.854750 0.444672 0.606038 Se\n0.354750 0.444672 0.893961 Se\n0.854750 0.055329 0.606038 Se\n0.645250 0.944672 0.106039 Se\n0.145250 0.555329 0.393961 Se\n0.074780 0.750000 0.667897 Se\n0.925220 0.250000 0.332103 Se\n0.425220 0.250000 0.167897 Se\n0.191707 0.750000 0.030126 Se\n0.691707 0.750000 0.469874 Se\n0.808294 0.250000 0.969874 Se\n0.308293 0.250000 0.530126 Se\n0.145250 0.944672 0.393961 Se\n0.574780 0.750000 0.832102 Se\n0.645250 0.555329 0.106039 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"Se"
],
"chemical_system": "Fe-Rb-Se",
"density": 4.245649908334544,
"density_atomic": 0.033645251477785264,
"volume": 1069.9875441195466,
"volume_molar": 17.898932228151722,
"formula_full": "Rb12 Fe8 Se16",
"formula_reduced": "Rb3(FeSe2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.1765416074074078,
"spacegroup": 62
}
]
}