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=4551",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4549",
"results": [
{
"id": "jvasp-96848",
"created_at": "2022-09-04T14:35:52.958687Z",
"updated_at": "2022-09-04T14:35:52.958716Z",
"structure_string": "Ti24 Se12\n1.0\n3.459233 0.000000 0.000000\n0.000000 11.757221 0.000000\n0.000000 -0.000000 14.517035\nTi Se\n24 12\ndirect\n0.500000 0.357168 0.521037 Ti\n0.500000 0.685569 0.704603 Ti\n0.000000 0.907124 0.738714 Ti\n0.500000 0.407124 0.761287 Ti\n0.500000 0.314431 0.295397 Ti\n0.000000 0.142832 0.021036 Ti\n0.000000 0.112802 0.573660 Ti\n0.500000 0.592875 0.238713 Ti\n0.000000 0.414033 0.924625 Ti\n0.500000 0.028468 0.892199 Ti\n0.000000 0.528468 0.607801 Ti\n0.000000 0.857168 0.978964 Ti\n0.000000 0.585967 0.075375 Ti\n0.000000 0.814431 0.204603 Ti\n0.000000 0.092876 0.261287 Ti\n0.000000 0.185569 0.795397 Ti\n0.500000 0.387198 0.073660 Ti\n0.000000 0.471532 0.392199 Ti\n0.500000 0.642832 0.478964 Ti\n0.500000 0.612802 0.926340 Ti\n0.500000 0.971531 0.107801 Ti\n0.500000 0.914033 0.575375 Ti\n0.000000 0.887198 0.426340 Ti\n0.500000 0.085967 0.424625 Ti\n0.500000 0.811891 0.849470 Se\n0.500000 0.065824 0.705871 Se\n0.000000 0.245425 0.414180 Se\n0.000000 0.434176 0.205871 Se\n0.000000 0.688109 0.349470 Se\n0.000000 0.311891 0.650531 Se\n0.500000 0.934176 0.294129 Se\n0.000000 0.565824 0.794129 Se\n0.500000 0.188109 0.150530 Se\n0.000000 0.754575 0.585820 Se\n0.500000 0.745425 0.085820 Se\n0.500000 0.254575 0.914180 Se\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ti",
"Se"
],
"chemical_system": "Se-Ti",
"density": 5.895843019728197,
"density_atomic": 0.06097335325071835,
"volume": 590.4218495573043,
"volume_molar": 9.876676349482306,
"formula_full": "Ti24 Se12",
"formula_reduced": "Ti2Se",
"formula_anonymous": "AB2",
"energy_above_hull": 2.398750011111112,
"spacegroup": 58
},
{
"id": "jvasp-97661",
"created_at": "2022-09-04T14:35:52.578760Z",
"updated_at": "2022-09-04T14:35:52.578779Z",
"structure_string": "Si4 B4 H4 C12 N4 Cl8\n1.0\n8.070152 0.000000 0.487734\n0.000000 10.477005 0.000000\n1.570408 0.000000 6.140222\nSi B H C N Cl\n4 4 4 12 4 8\ndirect\n0.275278 0.838133 0.512039 Si\n0.724722 0.338133 0.987960 Si\n0.724722 0.161867 0.487960 Si\n0.275278 0.661867 0.012039 Si\n0.898857 0.936017 0.598825 B\n0.101144 0.436017 0.901174 B\n0.101143 0.063984 0.401174 B\n0.898857 0.563984 0.098825 B\n0.105691 0.503077 0.225302 H\n0.894309 0.003076 0.274698 H\n0.105691 -0.003076 0.725301 H\n0.894309 0.496924 0.774697 H\n0.440032 0.637147 0.224083 C\n0.313240 0.726150 0.271912 C\n0.686760 0.226149 0.228087 C\n0.686760 0.273851 0.728087 C\n0.313240 -0.226149 0.771912 C\n0.559968 0.137146 0.275917 C\n0.559968 0.362854 0.775916 C\n0.440032 -0.137146 0.724082 C\n0.457909 0.554517 0.037802 C\n0.542091 0.054517 0.462197 C\n0.542091 0.445483 0.962197 C\n0.457910 -0.054517 0.537802 C\n0.902711 0.045345 0.418039 N\n0.097289 0.545345 0.081961 N\n0.097289 -0.045345 0.581960 N\n0.902711 0.454656 0.918038 N\n0.148256 0.219630 0.488932 Cl\n0.756076 0.988058 0.871540 Cl\n0.243924 0.488057 0.628459 Cl\n0.243924 0.011943 0.128459 Cl\n0.756076 0.511943 0.371540 Cl\n-0.148256 0.780370 0.511068 Cl\n0.148256 0.280370 0.988932 Cl\n-0.148256 0.719630 0.011068 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Si",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 2.090213003890476,
"density_atomic": 0.07043117666545877,
"volume": 511.13727903477314,
"volume_molar": 8.550390672307781,
"formula_full": "Si4 B4 H4 C12 N4 Cl8",
"formula_reduced": "SiBHC3NCl2",
"formula_anonymous": "ABCDE2F3",
"energy_above_hull": 4.418299174259259,
"spacegroup": 14
},
{
"id": "jvasp-97341",
"created_at": "2022-09-04T14:35:52.489066Z",
"updated_at": "2022-09-04T14:35:52.489082Z",
"structure_string": "Ca5 P12 Ir19\n1.0\n12.712717 0.000000 0.000000\n-6.356358 11.009536 -0.000000\n-0.000000 0.000000 4.014546\nCa P Ir\n5 12 19\ndirect\n0.000000 0.182100 0.500001 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Ca\n0.182100 -0.000000 0.500001 Ca\n0.817900 0.817900 0.500001 Ca\n0.642790 0.642790 0.000000 P\n0.000000 0.357210 0.000000 P\n0.310500 0.484785 0.500001 P\n0.484785 0.310500 0.500001 P\n0.515216 0.825715 0.500001 P\n0.825715 0.515216 0.500001 P\n0.689501 0.174285 0.500001 P\n0.357210 -0.000000 0.000000 P\n0.000000 0.819810 0.000000 P\n0.180191 0.180191 0.000000 P\n0.819810 -0.000000 0.000000 P\n0.174285 0.689501 0.500001 P\n0.196833 0.377750 0.000000 Ir\n0.538080 -0.000000 0.000000 Ir\n0.461920 0.461920 0.000000 Ir\n0.000000 0.538080 0.000000 Ir\n0.711427 -0.000000 0.500001 Ir\n0.288573 0.288573 0.500001 Ir\n0.000000 0.711427 0.500001 Ir\n0.180917 0.803167 0.000000 Ir\n0.803167 0.180917 0.000000 Ir\n0.819084 0.622250 0.000000 Ir\n0.131080 0.492819 0.500001 Ir\n0.507181 0.638260 0.500001 Ir\n0.361740 0.868921 0.500001 Ir\n0.868921 0.361740 0.500001 Ir\n0.638260 0.507181 0.500001 Ir\n0.377750 0.196833 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.622250 0.819084 0.000000 Ir\n0.492819 0.131080 0.500001 Ir\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"P",
"Ir"
],
"chemical_system": "Ca-Ir-P",
"density": 12.483878844782428,
"density_atomic": 0.06407058171752449,
"volume": 561.8803362628646,
"volume_molar": 9.399229097919731,
"formula_full": "Ca5 P12 Ir19",
"formula_reduced": "Ca5P12Ir19",
"formula_anonymous": "A5B12C19",
"energy_above_hull": 4.345199972222221,
"spacegroup": 189
},
{
"id": "jvasp-98534",
"created_at": "2022-09-04T14:35:52.040113Z",
"updated_at": "2022-09-04T14:35:52.040136Z",
"structure_string": "Na6 Th2 P6 O22\n1.0\n6.514513 0.296474 -0.374004\n-2.585618 7.751836 -2.950136\n-0.001155 0.037701 8.874105\nNa Th P O\n6 2 6 22\ndirect\n0.406508 0.181805 0.564441 Na\n0.360811 0.992663 0.131169 Na\n0.639187 0.007337 0.868832 Na\n0.593490 0.818195 0.435559 Na\n0.305614 0.586751 0.040944 Na\n0.694384 0.413249 0.959056 Na\n0.926080 0.665459 0.711969 Th\n0.073918 0.334541 0.288032 Th\n0.147844 0.137641 0.869089 P\n0.100033 0.780947 0.363830 P\n0.852154 0.862359 0.130911 P\n0.595236 0.384508 0.293033 P\n0.899965 0.219053 0.636170 P\n0.404763 0.615492 0.706967 P\n0.908707 0.717633 0.997260 O\n0.501241 0.507140 0.239101 O\n0.889155 0.821729 0.296219 O\n0.498758 0.492860 0.760899 O\n0.709265 0.279196 0.162235 O\n0.699774 0.095262 0.646561 O\n0.110843 0.178271 0.703781 O\n0.911592 0.402319 0.746060 O\n0.406851 0.262509 0.332016 O\n0.934944 0.200442 0.463393 O\n0.988011 0.966253 0.839666 O\n0.620914 0.859477 0.109086 O\n0.011987 0.033747 0.160335 O\n0.300224 0.904738 0.353439 O\n0.379085 0.140523 0.890914 O\n0.091291 0.282367 0.002740 O\n0.088406 0.597681 0.253940 O\n0.290733 0.720804 0.837765 O\n0.593147 0.737491 0.667985 O\n0.226551 0.526181 0.556358 O\n0.065055 0.799558 0.536607 O\n0.773448 0.473819 0.443643 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Th",
"P",
"O"
],
"chemical_system": "Na-O-P-Th",
"density": 4.153525365718345,
"density_atomic": 0.07899958535883322,
"volume": 455.6985943214791,
"volume_molar": 7.623002997605788,
"formula_full": "Na6 Th2 P6 O22",
"formula_reduced": "Na3ThP3O11",
"formula_anonymous": "AB3C3D11",
"energy_above_hull": 2.412499866666667,
"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-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-98780",
"created_at": "2022-09-04T14:35:47.575892Z",
"updated_at": "2022-09-04T14:35:47.575916Z",
"structure_string": "S36\n1.0\n7.292104 0.000000 0.000000\n0.000000 10.552045 -0.565180\n0.000000 -0.148999 11.879147\nS\n36\ndirect\n0.477606 0.705797 0.571016 S\n0.003516 0.508913 0.159302 S\n0.419974 0.804105 0.310471 S\n0.522394 0.294203 0.428985 S\n0.466204 0.205171 0.007103 S\n0.496484 0.008913 0.659302 S\n0.077996 0.184641 0.357621 S\n0.758469 0.404438 0.428454 S\n0.959942 0.005730 0.350230 S\n0.233715 0.486906 0.259556 S\n0.919974 0.695895 0.189529 S\n0.241531 0.595561 0.571546 S\n0.766285 0.513093 0.740444 S\n0.033796 0.705171 0.507103 S\n0.977605 0.794202 0.928985 S\n0.733714 0.013093 0.240444 S\n0.577996 0.315359 0.142379 S\n0.741530 0.904438 0.928455 S\n0.081681 0.809502 0.092738 S\n0.418318 0.309502 0.592738 S\n0.503515 0.991086 0.340698 S\n0.022394 0.205797 0.071016 S\n0.996484 0.491086 0.840698 S\n0.080025 0.304105 0.810471 S\n0.922003 0.815359 0.642380 S\n0.266285 0.986906 0.759556 S\n0.422004 0.684640 0.857621 S\n0.258469 0.095561 0.071546 S\n0.581681 0.690497 0.407262 S\n0.918318 0.190498 0.907262 S\n0.040057 0.994269 0.649770 S\n0.580025 0.195895 0.689529 S\n0.533796 0.794828 0.992897 S\n0.459942 0.494270 0.149770 S\n0.540057 0.505730 0.850230 S\n0.966203 0.294829 0.492897 S\n",
"nsites": 36,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 2.0984564469854874,
"density_atomic": 0.03941119634131679,
"volume": 913.446008799772,
"volume_molar": 15.280279004590072,
"formula_full": "S36",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy_above_hull": 0.00164,
"spacegroup": 14
},
{
"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-98091",
"created_at": "2022-09-04T14:35:49.579445Z",
"updated_at": "2022-09-04T14:35:49.579473Z",
"structure_string": "Sr2 V12 O22\n1.0\n5.972979 0.000000 0.000000\n-2.986490 5.172751 -0.000000\n-0.000000 0.000000 13.319985\nSr V O\n2 12 22\ndirect\n0.666667 0.333333 0.750000 Sr\n0.333333 0.666667 0.250000 Sr\n0.500000 0.000000 0.500000 V\n-0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.644467 V\n0.666667 0.333333 0.250000 V\n-0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.355532 V\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.144468 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.855532 V\n0.333333 0.666667 0.750000 V\n0.829795 0.170205 0.573184 O\n0.170205 0.340410 0.426816 O\n0.333333 0.666667 0.592515 O\n0.340410 0.170205 0.926816 O\n0.829795 0.659590 0.573184 O\n0.170205 0.829795 0.426816 O\n0.876830 0.123170 0.750000 O\n0.170205 0.340410 0.073184 O\n0.876830 0.753660 0.750000 O\n0.829795 0.170205 0.926816 O\n0.340410 0.170205 0.573184 O\n0.123170 0.876830 0.250000 O\n0.659590 0.829795 0.073184 O\n0.666667 0.333333 0.407485 O\n0.123170 0.246339 0.250000 O\n0.246339 0.123170 0.750000 O\n0.666667 0.333333 0.092515 O\n0.333333 0.666667 0.907485 O\n0.170205 0.829795 0.073184 O\n0.753660 0.876830 0.250000 O\n0.829795 0.659590 0.926816 O\n0.659590 0.829795 0.426816 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 4.5938339776268835,
"density_atomic": 0.08747545373033631,
"volume": 411.5440213774538,
"volume_molar": 6.884377849087433,
"formula_full": "Sr2 V12 O22",
"formula_reduced": "SrV6O11",
"formula_anonymous": "AB6C11",
"energy_above_hull": 3.515179445,
"spacegroup": 194
},
{
"id": "jvasp-95484",
"created_at": "2022-09-04T14:35:49.412809Z",
"updated_at": "2022-09-04T14:35:49.412824Z",
"structure_string": "Be12 F24\n1.0\n8.348981 -0.000000 -0.000000\n-0.000000 8.348981 0.000000\n-0.000000 0.000000 8.348981\nBe F\n12 24\ndirect\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.750000 0.000000 0.500000 Be\n0.000000 0.500000 0.750000 Be\n0.500000 0.750000 0.000000 Be\n0.000000 0.250000 0.500000 Be\n0.250000 0.000000 0.500000 Be\n0.500000 0.000000 0.250000 Be\n0.500000 0.000000 0.750000 Be\n0.250000 0.500000 0.000000 Be\n0.000000 0.500000 0.250000 Be\n0.500000 0.250000 0.000000 Be\n0.857861 0.557303 0.857861 F\n0.357861 0.642139 0.942697 F\n0.942697 0.357861 0.642139 F\n0.642139 0.357861 0.942697 F\n0.942697 0.642139 0.357861 F\n0.142139 0.442697 0.857861 F\n0.357861 0.057303 0.357861 F\n0.557303 0.142139 0.142139 F\n0.142139 0.557303 0.142139 F\n0.442697 0.142139 0.857861 F\n0.857861 0.442697 0.142139 F\n0.142139 0.857861 0.442697 F\n0.857861 0.857861 0.557303 F\n0.642139 0.057303 0.642139 F\n0.357861 0.942697 0.642139 F\n0.642139 0.942697 0.357861 F\n0.557303 0.857861 0.857861 F\n0.642139 0.642139 0.057303 F\n0.857861 0.142139 0.442697 F\n0.057303 0.357861 0.357861 F\n0.442697 0.857861 0.142139 F\n0.057303 0.642139 0.642139 F\n0.142139 0.142139 0.557303 F\n0.357861 0.357861 0.057303 F\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Be",
"F"
],
"chemical_system": "Be-F",
"density": 1.6095735656732026,
"density_atomic": 0.061858884285683875,
"volume": 581.969759327385,
"volume_molar": 9.735288357591207,
"formula_full": "Be12 F24",
"formula_reduced": "BeF2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0123733333333331,
"spacegroup": 217
},
{
"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-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
}
]
}