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=4542",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4540",
"results": [
{
"id": "jvasp-88819",
"created_at": "2022-09-04T14:35:51.786029Z",
"updated_at": "2022-09-04T14:35:51.786046Z",
"structure_string": "H16 N8 O12\n1.0\n7.237345 0.000000 -0.000000\n0.000000 7.708542 0.000000\n0.000000 0.000000 5.294557\nH N O\n16 8 12\ndirect\n0.700912 0.506824 0.591172 H\n0.918843 0.693220 0.968955 H\n0.581156 0.193220 0.531045 H\n0.081157 0.306780 0.468955 H\n0.418843 0.806780 0.031045 H\n0.081157 0.306780 0.031045 H\n0.418843 0.806780 0.468955 H\n0.581156 0.193220 0.968955 H\n0.918843 0.693220 0.531045 H\n0.200912 0.993176 0.091172 H\n0.299087 0.493176 0.091172 H\n0.299087 0.493176 0.408828 H\n0.799087 0.006824 0.908829 H\n0.799087 0.006824 0.591172 H\n0.700912 0.506824 0.908829 H\n0.200912 0.993176 0.408828 H\n0.030328 0.823163 0.250000 N\n-0.030328 0.176836 0.750000 N\n0.530328 0.676836 0.750000 N\n0.469672 0.323163 0.250000 N\n0.291001 0.414502 0.250000 N\n0.791001 0.085498 0.750000 N\n0.208998 0.914502 0.250000 N\n0.708998 0.585498 0.750000 N\n0.451746 0.209130 0.471796 O\n0.615437 0.413989 0.250000 O\n0.884562 0.913989 0.250000 O\n0.384562 0.586010 0.750000 O\n0.115437 0.086010 0.750000 O\n0.451746 0.209130 0.028204 O\n0.048253 0.709130 0.471796 O\n0.548253 0.790870 0.528204 O\n0.951746 0.290870 0.971796 O\n0.548253 0.790870 0.971796 O\n0.951746 0.290870 0.528204 O\n0.048253 0.709130 0.028204 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.7999202074839473,
"density_atomic": 0.1218768872893933,
"volume": 295.3800412913319,
"volume_molar": 4.9411671843083695,
"formula_full": "H16 N8 O12",
"formula_reduced": "H4N2O3",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.632685222222222,
"spacegroup": 62
},
{
"id": "jvasp-97342",
"created_at": "2022-09-04T14:35:56.688973Z",
"updated_at": "2022-09-04T14:35:56.689012Z",
"structure_string": "Sm4 Zr4 F28\n1.0\n5.684594 0.000000 0.000000\n0.000000 8.725988 -2.718025\n0.000000 0.041627 11.434367\nSm Zr F\n4 4 28\ndirect\n0.241542 0.420225 0.234186 Sm\n0.258457 0.920226 0.734186 Sm\n0.741542 0.079775 0.265814 Sm\n0.758457 0.579775 0.765814 Sm\n0.244182 0.771306 0.044016 Zr\n0.744182 0.728695 0.455983 Zr\n0.755817 0.228695 0.955984 Zr\n0.255818 0.271306 0.544017 Zr\n0.903059 0.306197 0.269075 F\n0.970825 0.368403 0.642170 F\n0.096941 0.693804 0.730925 F\n0.596940 0.806197 0.769075 F\n0.548806 0.581102 0.323918 F\n0.048806 0.918899 0.176082 F\n0.451194 0.418899 0.676082 F\n0.951193 0.081102 0.823918 F\n0.470825 0.131598 0.857830 F\n0.403059 0.193804 0.230925 F\n0.549553 0.370976 0.083665 F\n0.260286 0.420846 0.444034 F\n0.049553 0.129025 0.416335 F\n0.450447 0.629025 0.916335 F\n0.950446 0.870976 0.583665 F\n0.558662 0.183058 0.455853 F\n0.058662 0.316942 0.044147 F\n0.441338 0.816942 0.544147 F\n0.029174 0.631598 0.357830 F\n0.941337 0.683059 0.955853 F\n0.720461 0.885966 0.363852 F\n0.779538 0.385966 0.863853 F\n0.279538 0.114034 0.636148 F\n0.239713 0.920847 0.944034 F\n0.739713 0.579154 0.555966 F\n0.760286 0.079154 0.055966 F\n0.220462 0.614034 0.136147 F\n0.529174 0.868403 0.142170 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sm",
"Zr",
"F"
],
"chemical_system": "F-Sm-Zr",
"density": 4.381541837517428,
"density_atomic": 0.06339924871823743,
"volume": 567.8300725611633,
"volume_molar": 9.498757290900942,
"formula_full": "Sm4 Zr4 F28",
"formula_reduced": "SmZrF7",
"formula_anonymous": "ABC7",
"energy_above_hull": 0.1775628169444447,
"spacegroup": 14
},
{
"id": "jvasp-98601",
"created_at": "2022-09-04T14:35:56.574714Z",
"updated_at": "2022-09-04T14:35:56.574726Z",
"structure_string": "Zr16 Fe8 H8 O4\n1.0\n6.170092 6.170092 0.000000\n-0.000000 6.170092 6.170092\n6.170092 -0.000000 6.170092\nZr Fe H O\n16 8 8 4\ndirect\n0.682683 0.067317 0.067317 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.317317 0.932682 0.317317 Zr\n0.932682 0.317317 0.932682 Zr\n0.932682 0.932682 0.317317 Zr\n0.317317 0.317317 0.932682 Zr\n0.317317 0.932682 0.932682 Zr\n0.682683 0.067317 0.682683 Zr\n0.067317 0.682683 0.067317 Zr\n0.682683 0.682683 0.067317 Zr\n0.067317 0.067317 0.682683 Zr\n0.067317 0.682683 0.682683 Zr\n0.932682 0.317317 0.317317 Zr\n0.298157 0.298157 0.605528 Fe\n0.298157 0.298157 0.298157 Fe\n0.605528 0.298157 0.298157 Fe\n0.298157 0.605528 0.298157 Fe\n0.701843 0.701843 0.394471 Fe\n0.394471 0.701843 0.701843 Fe\n0.701843 0.394471 0.701843 Fe\n0.701843 0.701843 0.701843 Fe\n0.782069 0.153793 0.782069 H\n0.782069 0.782069 0.153793 H\n0.153793 0.782069 0.782069 H\n0.782069 0.782069 0.782069 H\n0.217931 0.846207 0.217931 H\n0.217931 0.217931 0.846207 H\n0.846207 0.217931 0.217931 H\n0.217931 0.217931 0.217931 H\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Zr",
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O-Zr",
"density": 6.9929336888038485,
"density_atomic": 0.07662978129067594,
"volume": 469.7912403461389,
"volume_molar": 7.858747158831779,
"formula_full": "Zr16 Fe8 H8 O4",
"formula_reduced": "Zr4Fe2H2O",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 4.0684425,
"spacegroup": 227
},
{
"id": "jvasp-98367",
"created_at": "2022-09-04T14:36:01.523487Z",
"updated_at": "2022-09-04T14:36:01.523507Z",
"structure_string": "Ba6 Te8 O22\n1.0\n7.473914 0.003606 -2.800951\n-2.810478 8.946316 -1.266736\n-0.017155 0.016919 10.033335\nBa Te O\n6 8 22\ndirect\n0.281900 0.544220 0.628075 Ba\n0.307115 0.011560 0.111028 Ba\n0.692884 0.988441 0.888971 Ba\n0.718099 0.455781 0.371924 Ba\n0.855213 0.596663 0.821364 Ba\n0.144786 0.403338 0.178635 Ba\n0.913616 0.112606 0.299761 Te\n0.086383 0.887395 0.700238 Te\n0.524437 0.688518 0.059689 Te\n0.052262 0.760081 0.282359 Te\n0.947737 0.239920 0.717640 Te\n0.568878 0.813082 0.461476 Te\n0.431121 0.186919 0.538523 Te\n0.475562 0.311483 0.940310 Te\n0.664182 0.124022 0.632031 O\n0.071627 0.684264 0.106463 O\n0.928372 0.315737 0.893536 O\n0.335817 0.875979 0.367968 O\n0.857916 0.729453 0.579899 O\n0.528227 0.788732 0.630415 O\n0.142083 0.270548 0.420100 O\n0.211057 0.765272 0.807548 O\n0.788942 0.234729 0.192451 O\n0.998229 0.954559 0.842675 O\n0.001770 0.045442 0.157324 O\n0.594872 0.687102 0.898739 O\n0.534446 0.387304 0.648480 O\n0.405126 0.312899 0.101260 O\n0.402954 0.101915 0.868071 O\n0.737122 0.638642 0.182726 O\n0.262877 0.361359 0.817273 O\n0.069033 0.596056 0.369401 O\n0.930966 0.403945 0.630598 O\n0.471772 0.211269 0.369584 O\n0.597045 0.898086 0.131928 O\n0.465553 0.612697 0.351519 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Te",
"O"
],
"chemical_system": "Ba-O-Te",
"density": 5.437688743257799,
"density_atomic": 0.05366453247463565,
"volume": 670.834130848252,
"volume_molar": 11.22182656272342,
"formula_full": "Ba6 Te8 O22",
"formula_reduced": "Ba3Te4O11",
"formula_anonymous": "A3B4C11",
"energy_above_hull": 1.9462520820370373,
"spacegroup": 2
},
{
"id": "jvasp-96931",
"created_at": "2022-09-04T14:35:51.879250Z",
"updated_at": "2022-09-04T14:35:51.879276Z",
"structure_string": "Ho20 Si16\n1.0\n7.371981 0.000000 0.000000\n0.000000 7.667785 0.000000\n0.000000 0.000000 14.486083\nHo Si\n20 16\ndirect\n0.652681 0.988434 0.750000 Ho\n0.678714 0.821035 0.376754 Ho\n0.178714 0.678964 0.123245 Ho\n0.321286 0.178964 0.876754 Ho\n0.321286 0.178964 0.623245 Ho\n0.821286 0.321036 0.876754 Ho\n0.178714 0.678964 0.376754 Ho\n0.678714 0.821035 0.123245 Ho\n0.976574 0.817866 0.597389 Ho\n0.476574 0.682133 0.902611 Ho\n0.821286 0.321036 0.623245 Ho\n0.023426 0.182134 0.097389 Ho\n0.023426 0.182134 0.402611 Ho\n0.523426 0.317866 0.097389 Ho\n0.476574 0.682133 0.597389 Ho\n0.976574 0.817866 0.902611 Ho\n0.347318 0.011565 0.250000 Ho\n0.847318 0.488434 0.250000 Ho\n0.152682 0.511565 0.750000 Ho\n0.523426 0.317866 0.402611 Ho\n0.652364 0.029478 0.539589 Si\n0.152364 0.470522 0.960411 Si\n0.152364 0.470522 0.539589 Si\n0.652364 0.029478 0.960411 Si\n0.347636 0.970522 0.460411 Si\n0.847636 0.529478 0.039589 Si\n0.975391 0.895898 0.250000 Si\n0.228004 0.370355 0.250000 Si\n0.524608 0.395898 0.750000 Si\n0.024608 0.104102 0.750000 Si\n0.728004 0.129645 0.250000 Si\n0.271996 0.870354 0.750000 Si\n0.771996 0.629645 0.750000 Si\n0.347636 0.970522 0.039589 Si\n0.475391 0.604102 0.250000 Si\n0.847636 0.529478 0.460411 Si\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ho",
"Si"
],
"chemical_system": "Ho-Si",
"density": 7.6004728122366485,
"density_atomic": 0.04396402005338532,
"volume": 818.8514143221059,
"volume_molar": 13.69788466270223,
"formula_full": "Ho20 Si16",
"formula_reduced": "Ho5Si4",
"formula_anonymous": "A4B5",
"energy_above_hull": 2.485695803703704,
"spacegroup": 62
},
{
"id": "jvasp-96569",
"created_at": "2022-09-04T14:36:00.840626Z",
"updated_at": "2022-09-04T14:36:00.840653Z",
"structure_string": "H12 Cl4 O20\n1.0\n8.980661 0.000000 0.000000\n0.000000 5.556552 0.000000\n0.000000 0.000000 7.303956\nH Cl O\n12 4 20\ndirect\n0.724745 0.963805 0.373232 H\n0.224745 0.963805 0.126768 H\n0.275254 0.463805 0.626768 H\n0.775254 0.463805 0.873233 H\n0.273586 0.692751 0.206526 H\n0.141081 0.718156 0.046547 H\n0.773586 0.692751 0.293474 H\n0.641081 0.718156 0.453454 H\n0.726414 0.192751 0.793474 H\n0.858919 0.218156 0.953454 H\n0.226414 0.192751 0.706527 H\n0.358919 0.218156 0.546547 H\n0.576984 0.783913 0.796191 Cl\n0.076984 0.783913 0.703810 Cl\n0.923016 0.283913 0.296190 Cl\n0.423016 0.283913 0.203810 Cl\n0.075441 0.608556 0.854855 O\n0.688578 0.795842 0.342006 O\n0.188578 0.795842 0.157994 O\n0.424559 0.108556 0.354855 O\n0.903324 0.524276 0.215824 O\n0.575441 0.608556 0.645146 O\n0.096676 0.024276 0.784176 O\n0.596676 0.024276 0.715824 O\n0.403324 0.524276 0.284176 O\n0.294855 0.232540 0.085417 O\n0.440703 0.771090 0.896875 O\n0.940703 0.771090 0.603126 O\n0.559297 0.271090 0.103126 O\n0.059297 0.271090 0.396874 O\n0.705145 0.732539 0.914583 O\n0.205145 0.732539 0.585418 O\n0.811422 0.295842 0.842007 O\n0.794855 0.232540 0.414583 O\n0.924559 0.108556 0.145145 O\n0.311422 0.295842 0.657994 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O",
"density": 2.159034818996231,
"density_atomic": 0.09877127648291138,
"volume": 364.4784322112961,
"volume_molar": 6.097056729890397,
"formula_full": "H12 Cl4 O20",
"formula_reduced": "H3ClO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 2.568416840833333,
"spacegroup": 33
},
{
"id": "jvasp-97502",
"created_at": "2022-09-04T14:35:49.104180Z",
"updated_at": "2022-09-04T14:35:49.104214Z",
"structure_string": "H12 Cl4 O20\n1.0\n8.812547 0.000000 0.000000\n0.000000 5.389684 -0.000000\n0.000000 0.000000 7.170204\nH Cl O\n12 4 20\ndirect\n0.177970 0.900272 0.064487 H\n0.177970 0.599727 0.064487 H\n0.285360 0.749999 0.214581 H\n0.785360 0.749999 0.285418 H\n0.677970 0.599727 0.435513 H\n0.677970 0.900272 0.435513 H\n0.714640 0.250000 0.785418 H\n0.822030 0.099728 0.935512 H\n0.822030 0.400272 0.935512 H\n0.214640 0.250000 0.714581 H\n0.322030 0.400272 0.564487 H\n0.322030 0.099728 0.564487 H\n0.585082 0.749999 0.802900 Cl\n0.085081 0.749999 0.697100 Cl\n0.914919 0.250000 0.302900 Cl\n0.414919 0.250000 0.197100 Cl\n0.093219 0.528296 0.818316 O\n0.686842 0.749999 0.354522 O\n0.186841 0.749999 0.145478 O\n0.406782 0.028297 0.318316 O\n0.906782 0.471703 0.181684 O\n0.593219 0.528296 0.681684 O\n0.093219 0.971703 0.818316 O\n0.593219 0.971703 0.681684 O\n0.406782 0.471703 0.318316 O\n0.283027 0.250000 0.071349 O\n0.445092 0.749999 0.906771 O\n0.945092 0.749999 0.593229 O\n0.554909 0.250000 0.093229 O\n0.054909 0.250000 0.406771 O\n0.716973 0.749999 0.928651 O\n0.216973 0.749999 0.571348 O\n0.813159 0.250000 0.854522 O\n0.783027 0.250000 0.428651 O\n0.906782 0.028297 0.181684 O\n0.313159 0.250000 0.645478 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O",
"density": 2.3106556003032255,
"density_atomic": 0.10570760654079842,
"volume": 340.56205771819845,
"volume_molar": 5.69697958081732,
"formula_full": "H12 Cl4 O20",
"formula_reduced": "H3ClO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 2.5704068408333334,
"spacegroup": 62
},
{
"id": "jvasp-21541",
"created_at": "2022-09-04T14:38:36.080647Z",
"updated_at": "2022-09-04T14:38:36.080675Z",
"structure_string": "Ba5 Mg18 Si13\n1.0\n7.286059 -12.619825 0.000000\n7.286059 12.619825 0.000000\n0.000000 0.000000 4.502571\nBa Mg Si\n5 18 13\ndirect\n0.180048 0.000000 0.500000 Ba\n0.819952 0.819952 0.500000 Ba\n0.000000 0.180048 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.000000 Ba\n0.195325 0.373020 0.000000 Mg\n0.557823 0.000000 0.000000 Mg\n0.442177 0.442177 0.000000 Mg\n0.000000 0.557823 0.000000 Mg\n0.122209 0.483514 0.500000 Mg\n0.516487 0.638695 0.500000 Mg\n0.638695 0.516487 0.500000 Mg\n0.877792 0.361305 0.500000 Mg\n0.361305 0.877792 0.500000 Mg\n0.721902 0.000000 0.500000 Mg\n0.278098 0.278098 0.500000 Mg\n0.000000 0.721902 0.500000 Mg\n0.177694 0.804675 0.000000 Mg\n0.804675 0.177694 0.000000 Mg\n0.822306 0.626980 0.000000 Mg\n0.373020 0.195325 0.000000 Mg\n0.626980 0.822306 0.000000 Mg\n0.483514 0.122209 0.500000 Mg\n0.629285 0.629285 0.000000 Si\n0.000000 0.370715 0.000000 Si\n0.832692 0.000000 0.000000 Si\n0.167307 0.167307 0.000000 Si\n0.000000 0.832692 0.000000 Si\n0.833271 0.524866 0.500000 Si\n0.524866 0.833271 0.500000 Si\n0.308405 0.475134 0.500000 Si\n0.475134 0.308405 0.500000 Si\n0.166730 0.691595 0.500000 Si\n0.370715 0.000000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.691595 0.166730 0.500000 Si\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Si"
],
"chemical_system": "Ba-Mg-Si",
"density": 2.9865939954286413,
"density_atomic": 0.04347763567624562,
"volume": 828.0119063527851,
"volume_molar": 13.851122919478916,
"formula_full": "Ba5 Mg18 Si13",
"formula_reduced": "Ba5Mg18Si13",
"formula_anonymous": "A5B13C18",
"energy_above_hull": 0.8596679041666665,
"spacegroup": 189
},
{
"id": "jvasp-26862",
"created_at": "2022-09-04T14:38:33.974086Z",
"updated_at": "2022-09-04T14:38:33.974115Z",
"structure_string": "Ti20 Si16\n1.0\n6.730288 0.000000 -0.000000\n0.000000 6.730288 0.000000\n-0.000000 -0.000000 12.216544\nTi Si\n20 16\ndirect\n0.995433 0.149672 0.621631 Ti\n0.829530 0.829530 0.500000 Ti\n0.670471 0.329530 0.750000 Ti\n0.170470 0.170470 0.000000 Ti\n0.655217 0.996896 0.281401 Ti\n0.344784 0.003104 0.781401 Ti\n0.996896 0.655217 0.718599 Ti\n0.496896 0.844784 0.031401 Ti\n0.503104 0.155217 0.531401 Ti\n0.844784 0.496896 0.968599 Ti\n0.329530 0.670471 0.250000 Ti\n0.003104 0.344784 0.218599 Ti\n0.850328 0.004567 0.878369 Ti\n0.149672 0.995433 0.378369 Ti\n0.004567 0.850328 0.121631 Ti\n0.504567 0.649672 0.628369 Ti\n0.495433 0.350328 0.128369 Ti\n0.649672 0.504567 0.371631 Ti\n0.350328 0.495433 0.871631 Ti\n0.155217 0.503104 0.468599 Ti\n0.705427 0.642006 0.171435 Si\n0.205427 0.857994 0.578564 Si\n0.794573 0.142006 0.078565 Si\n0.857994 0.205427 0.421435 Si\n0.142006 0.794573 0.921435 Si\n0.294573 0.357994 0.671435 Si\n0.698470 0.956569 0.686470 Si\n0.543431 0.198470 0.936470 Si\n0.956569 0.698470 0.313529 Si\n0.456569 0.801530 0.436470 Si\n0.801530 0.456569 0.563529 Si\n0.198470 0.543431 0.063529 Si\n0.043431 0.301530 0.813529 Si\n0.357994 0.294573 0.328565 Si\n0.301530 0.043431 0.186470 Si\n0.642006 0.705427 0.828564 Si\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ti",
"Si"
],
"chemical_system": "Si-Ti",
"density": 4.221214231702037,
"density_atomic": 0.06505592251181855,
"volume": 553.3700639393742,
"volume_molar": 9.256867826147532,
"formula_full": "Ti20 Si16",
"formula_reduced": "Ti5Si4",
"formula_anonymous": "A4B5",
"energy_above_hull": 4.083012896296297,
"spacegroup": 92
},
{
"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-20968",
"created_at": "2022-09-04T14:38:19.281328Z",
"updated_at": "2022-09-04T14:38:19.281354Z",
"structure_string": "Sr4 N8 O24\n1.0\n7.776440 0.000000 0.000000\n0.000000 7.776440 0.000000\n0.000000 0.000000 7.776440\nSr N O\n4 8 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.843541 0.156459 0.656459 N\n0.156459 0.656459 0.843541 N\n0.656459 0.656459 0.656459 N\n0.656459 0.843541 0.156459 N\n0.156459 0.843541 0.343541 N\n0.343541 0.156459 0.843541 N\n0.343541 0.343541 0.343541 N\n0.843541 0.343541 0.156459 N\n0.781573 0.023664 0.727778 O\n0.281573 0.023664 0.772222 O\n0.023664 0.772222 0.281573 O\n0.781573 0.476336 0.227778 O\n0.718427 0.523664 0.727778 O\n0.523664 0.727778 0.718427 O\n0.727778 0.718427 0.523664 O\n0.227778 0.718427 0.976336 O\n0.727778 0.781573 0.023664 O\n0.772222 0.218427 0.523664 O\n0.523664 0.772222 0.218427 O\n0.476336 0.272222 0.281573 O\n0.718427 0.976336 0.227778 O\n0.976336 0.227778 0.718427 O\n0.218427 0.523664 0.772222 O\n0.281573 0.476336 0.272222 O\n0.976336 0.272222 0.218427 O\n0.272222 0.281573 0.476336 O\n0.272222 0.218427 0.976336 O\n0.227778 0.781573 0.476336 O\n0.218427 0.976336 0.272222 O\n0.772222 0.281573 0.023664 O\n0.023664 0.727778 0.781573 O\n0.476336 0.227778 0.781573 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"N",
"O"
],
"chemical_system": "N-O-Sr",
"density": 2.9891205740706437,
"density_atomic": 0.0765526138884861,
"volume": 470.264804444706,
"volume_molar": 7.866669018999702,
"formula_full": "Sr4 N8 O24",
"formula_reduced": "Sr(NO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.0537170900000006,
"spacegroup": 205
},
{
"id": "jvasp-26949",
"created_at": "2022-09-04T14:38:36.087837Z",
"updated_at": "2022-09-04T14:38:36.087854Z",
"structure_string": "Tb8 Ti12 Si16\n1.0\n7.087031 0.000000 0.000000\n-0.000000 7.087031 0.000000\n-0.000000 0.000000 13.019942\nTb Ti Si\n8 12 16\ndirect\n0.339840 0.002125 0.466951 Tb\n0.497875 0.839840 0.716951 Tb\n0.502125 0.160159 0.216951 Tb\n0.839840 0.497875 0.283049 Tb\n0.160159 0.502125 0.783049 Tb\n0.660159 0.997875 0.966951 Tb\n0.002125 0.339840 0.533049 Tb\n0.997875 0.660159 0.033049 Tb\n0.992092 0.846259 0.623628 Ti\n0.007908 0.153741 0.123628 Ti\n0.346259 0.507908 0.373628 Ti\n0.653741 0.492092 0.873628 Ti\n0.507908 0.346259 0.626372 Ti\n0.846259 0.992092 0.376372 Ti\n0.153741 0.007908 0.876372 Ti\n0.672301 0.672301 0.500000 Ti\n0.827699 0.172301 0.750000 Ti\n0.172301 0.827699 0.250000 Ti\n0.327699 0.327699 0.000000 Ti\n0.492092 0.653741 0.126372 Ti\n0.709614 0.045230 0.565112 Si\n0.209614 0.454770 0.184888 Si\n0.790386 0.545230 0.684888 Si\n0.454770 0.209614 0.815112 Si\n0.545230 0.790386 0.315112 Si\n0.290386 0.954770 0.065112 Si\n0.870821 0.798234 0.815851 Si\n0.298234 0.629178 0.565851 Si\n0.798234 0.870821 0.184149 Si\n0.701766 0.370821 0.065851 Si\n0.629178 0.298234 0.434149 Si\n0.370821 0.701766 0.934149 Si\n0.201766 0.129179 0.684149 Si\n0.954770 0.290386 0.934887 Si\n0.129179 0.201766 0.315851 Si\n0.045230 0.709614 0.434888 Si\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tb",
"Ti",
"Si"
],
"chemical_system": "Si-Tb-Ti",
"density": 5.8281020798953,
"density_atomic": 0.05505094599473039,
"volume": 653.9397161939053,
"volume_molar": 10.939213942983748,
"formula_full": "Tb8 Ti12 Si16",
"formula_reduced": "Tb2Ti3Si4",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.447899577777777,
"spacegroup": 92
}
]
}