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=32",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=30",
"results": [
{
"id": "jvasp-31824",
"created_at": "2022-09-04T14:38:39.562760Z",
"updated_at": "2022-09-04T14:38:39.562774Z",
"structure_string": "Au8 F40\n1.0\n4.802626 0.000000 0.000000\n0.000000 9.229793 0.000000\n0.000000 0.000000 14.953358\nAu F\n8 40\ndirect\n0.073356 0.130754 0.356651 Au\n0.073356 0.130754 0.143349 Au\n0.573356 0.369245 0.856651 Au\n0.426645 0.630754 0.356651 Au\n0.573356 0.369245 0.643350 Au\n0.926645 0.869245 0.856651 Au\n0.426645 0.630754 0.143349 Au\n0.926645 0.869245 0.643350 Au\n0.260525 0.500843 0.644766 F\n0.739476 0.499157 0.144766 F\n0.239475 0.000843 0.855235 F\n0.239475 0.000843 0.644766 F\n0.739476 0.499157 0.355235 F\n0.260525 0.500843 0.855235 F\n0.760525 0.999157 0.144766 F\n0.905235 0.243930 0.447700 F\n0.594766 0.743930 0.052301 F\n0.760525 0.999157 0.355235 F\n0.094765 0.756070 0.552301 F\n0.594766 0.743930 0.447700 F\n0.405235 0.256070 0.947700 F\n0.905235 0.243930 0.052301 F\n0.405235 0.256070 0.552301 F\n0.094765 0.756070 0.947700 F\n0.252161 0.024010 0.051271 F\n0.742360 0.480043 0.750000 F\n0.752162 0.475990 0.948729 F\n0.247839 0.524010 0.448729 F\n0.747840 0.975990 0.551271 F\n0.747840 0.975990 0.948729 F\n0.247839 0.524010 0.051271 F\n0.752162 0.475990 0.551271 F\n0.252161 0.024010 0.448729 F\n0.383791 0.263551 0.351676 F\n0.883791 0.236448 0.648324 F\n0.257640 0.519956 0.250000 F\n0.116209 0.763551 0.148324 F\n0.616210 0.736448 0.648324 F\n0.116209 0.763551 0.351676 F\n0.883791 0.236448 0.851676 F\n0.383791 0.263551 0.148324 F\n0.897920 0.238575 0.250000 F\n0.397920 0.261425 0.750000 F\n0.602081 0.738575 0.250000 F\n0.102081 0.761425 0.750000 F\n0.242360 0.019956 0.250000 F\n0.616210 0.736448 0.851676 F\n0.757641 0.980043 0.750000 F\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Au",
"F"
],
"chemical_system": "Au-F",
"density": 5.851279920957295,
"density_atomic": 0.07241554069528816,
"volume": 662.8411462392519,
"volume_molar": 8.316088925359416,
"formula_full": "Au8 F40",
"formula_reduced": "AuF5",
"formula_anonymous": "AB5",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-21555",
"created_at": "2022-09-04T14:36:11.656350Z",
"updated_at": "2022-09-04T14:36:11.656359Z",
"structure_string": "Dy8 P8 S32\n1.0\n9.590029 0.000000 -4.694390\n-2.297939 9.310645 -4.694390\n0.009422 0.012029 12.162032\nDy P S\n8 8 32\ndirect\n0.125000 0.375000 0.250000 Dy\n0.875000 0.625000 0.750000 Dy\n0.625000 0.875000 0.250000 Dy\n0.375000 0.625000 0.750000 Dy\n0.625000 0.375000 0.250000 Dy\n0.125000 0.875000 0.250000 Dy\n0.875000 0.125000 0.750000 Dy\n0.375000 0.125000 0.750000 Dy\n0.287542 0.250000 0.500000 P\n0.787542 0.250000 0.500000 P\n0.750000 0.787542 0.000000 P\n0.250000 0.712459 0.000000 P\n0.712458 0.750000 0.500000 P\n0.212458 0.750000 0.500000 P\n0.250000 0.212459 0.000000 P\n0.750000 0.287542 0.000000 P\n0.909745 0.884776 0.992749 S\n0.165080 0.729055 0.821206 S\n0.090255 0.115225 0.007251 S\n0.392026 0.090255 0.507251 S\n0.115225 0.916996 0.507251 S\n0.107974 0.583005 0.492749 S\n0.409745 0.107974 0.992749 S\n0.907848 0.843874 0.678794 S\n0.384775 0.409745 0.492749 S\n0.916996 0.392026 0.007251 S\n0.583004 0.384775 0.992749 S\n0.770946 0.334920 0.678794 S\n0.843874 0.770946 0.178794 S\n0.334920 0.907848 0.178794 S\n0.607974 0.909746 0.492749 S\n0.884775 0.083004 0.492749 S\n0.416996 0.615225 0.007251 S\n0.590255 0.892026 0.007251 S\n0.892026 0.416996 0.507251 S\n0.615225 0.590255 0.507251 S\n0.343874 0.407848 0.178794 S\n0.083004 0.607975 0.992749 S\n0.270946 0.343874 0.678794 S\n0.665080 0.092152 0.821206 S\n0.156126 0.229054 0.821206 S\n0.229054 0.665080 0.321206 S\n0.092152 0.156126 0.321206 S\n0.656126 0.592152 0.821206 S\n0.729054 0.656127 0.321206 S\n0.592152 0.165080 0.321206 S\n0.407848 0.834920 0.678794 S\n0.834920 0.270946 0.178794 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Dy",
"P",
"S"
],
"chemical_system": "Dy-P-S",
"density": 3.9318500149267805,
"density_atomic": 0.04415729471117148,
"volume": 1087.0231139376467,
"volume_molar": 13.63792958647089,
"formula_full": "Dy8 P8 S32",
"formula_reduced": "DyPS4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.025693666666667,
"spacegroup": 142
},
{
"id": "jvasp-98439",
"created_at": "2022-09-04T14:35:47.797256Z",
"updated_at": "2022-09-04T14:35:47.797288Z",
"structure_string": "Cd4 H16 S8 O20\n1.0\n5.517400 0.000000 -1.127211\n0.000000 7.148273 0.000000\n-0.074108 0.000000 14.134374\nCd H S O\n4 16 8 20\ndirect\n0.445463 0.169406 0.818086 Cd\n0.945463 0.330593 0.318086 Cd\n0.554536 0.830593 0.181914 Cd\n0.054536 0.669406 0.681913 Cd\n0.465338 0.635311 0.582634 H\n0.965338 0.864689 0.082634 H\n0.534661 0.364689 0.417366 H\n0.034661 0.135311 0.917366 H\n0.700920 0.858879 0.536468 H\n0.200920 0.641121 0.036469 H\n0.299079 0.141121 0.463531 H\n0.799079 0.358879 0.963531 H\n0.221968 0.624853 0.505090 H\n0.721968 0.875147 0.005090 H\n0.778031 0.375147 0.494910 H\n0.278031 0.124853 0.994909 H\n0.728974 0.661671 0.483398 H\n0.228973 0.838328 0.983398 H\n0.271026 0.338328 0.516602 H\n0.771026 0.161671 0.016602 H\n0.855498 0.177508 0.658987 S\n0.355499 0.322492 0.158987 S\n0.144501 0.822491 0.341013 S\n0.644501 0.677508 0.841013 S\n0.177722 0.026605 0.664562 S\n0.677723 0.473394 0.164562 S\n0.822277 0.973394 0.335438 S\n0.322277 0.526605 0.835438 S\n0.702390 0.415482 0.428193 O\n0.202390 0.084518 0.928193 O\n0.738806 0.724372 0.546258 O\n0.238806 0.775628 0.046258 O\n0.261193 0.275628 0.453742 O\n0.761193 0.224372 0.953742 O\n0.903690 0.363824 0.619588 O\n0.403690 0.136176 0.119588 O\n0.096310 0.636176 0.380412 O\n0.596310 0.863823 0.880411 O\n0.810108 0.195777 0.757854 O\n0.310108 0.304223 0.257854 O\n0.189892 0.804223 0.242146 O\n0.689892 0.695777 0.742146 O\n0.664384 0.079331 0.591559 O\n0.164385 0.420669 0.091559 O\n0.335615 0.920669 0.408440 O\n0.835615 0.579330 0.908440 O\n0.797610 0.915482 0.071807 O\n0.297610 0.584518 0.571806 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-O-S",
"density": 3.108038398434086,
"density_atomic": 0.08619746848286572,
"volume": 556.8609014259092,
"volume_molar": 6.986447358598563,
"formula_full": "Cd4 H16 S8 O20",
"formula_reduced": "CdH4S2O5",
"formula_anonymous": "AB2C4D5",
"energy_above_hull": 2.377052270833333,
"spacegroup": 14
},
{
"id": "jvasp-98090",
"created_at": "2022-09-04T14:35:45.029467Z",
"updated_at": "2022-09-04T14:35:45.029491Z",
"structure_string": "K8 Mn4 P8 O28\n1.0\n5.510790 0.000000 0.000000\n0.000000 9.296747 -2.355718\n0.000000 0.016487 12.576410\nK Mn P O\n8 4 8 28\ndirect\n0.739058 0.371039 0.854266 K\n0.760942 0.871039 0.354266 K\n0.279196 0.358335 0.320522 K\n0.260942 0.628961 0.145734 K\n0.720804 0.641665 0.679478 K\n0.239058 0.128961 0.645734 K\n0.220804 0.858336 0.820522 K\n0.779196 0.141665 0.179478 K\n0.759990 0.747942 0.981749 Mn\n0.259990 0.752059 0.518251 Mn\n0.740010 0.247941 0.481749 Mn\n0.240010 0.252059 0.018251 Mn\n0.254478 0.033776 0.362843 P\n0.282324 0.943629 0.119522 P\n0.717676 0.056372 0.880477 P\n0.217676 0.443629 0.619523 P\n0.782324 0.556372 0.380477 P\n0.754478 0.466224 0.137157 P\n0.745522 0.966225 0.637157 P\n0.245522 0.533776 0.862843 P\n0.694459 0.575666 0.258593 O\n0.194459 0.924335 0.241407 O\n0.736209 0.070575 0.563136 O\n0.462424 0.635826 0.883036 O\n0.236209 0.429426 0.936864 O\n0.263791 0.929426 0.436864 O\n0.305541 0.424335 0.741407 O\n0.401644 0.351207 0.543347 O\n0.540351 0.880897 0.107304 O\n0.598356 0.648794 0.456652 O\n0.459648 0.119104 0.892696 O\n0.003229 0.607334 0.852865 O\n0.772288 0.395469 0.374192 O\n0.959648 0.380897 0.607304 O\n0.227712 0.604531 0.625808 O\n0.098356 0.851207 0.043347 O\n0.805541 0.075666 0.758593 O\n-0.003229 0.392667 0.147135 O\n0.727712 0.895470 0.874192 O\n0.763791 0.570575 0.063136 O\n0.272288 0.104531 0.125808 O\n0.040351 0.619104 0.392696 O\n0.537576 0.364174 0.116964 O\n0.037576 0.135826 0.383036 O\n0.503229 0.892667 0.647135 O\n0.962424 0.864175 0.616964 O\n0.496771 0.107333 0.352865 O\n0.901644 0.148794 0.956653 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 3.1645498831601686,
"density_atomic": 0.07447241457436332,
"volume": 644.5339562888795,
"volume_molar": 8.086404602856916,
"formula_full": "K8 Mn4 P8 O28",
"formula_reduced": "K2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.372444061781609,
"spacegroup": 14
},
{
"id": "jvasp-88283",
"created_at": "2022-09-04T14:36:04.100034Z",
"updated_at": "2022-09-04T14:36:04.100064Z",
"structure_string": "Na8 Zn4 P8 O28\n1.0\n7.771738 0.000000 0.000000\n0.000000 7.771738 0.000000\n0.000000 0.000000 10.264515\nNa Zn P O\n8 4 8 28\ndirect\n0.356750 0.356750 0.500000 Na\n0.806126 0.193875 0.500000 Na\n0.643251 0.643251 0.500000 Na\n0.143250 0.856750 0.000000 Na\n0.193875 0.806126 0.500000 Na\n0.856750 0.143250 0.000000 Na\n0.693875 0.693875 0.000000 Na\n0.306126 0.306126 0.000000 Na\n0.500000 0.000000 0.750000 Zn\n0.500000 0.000000 0.250000 Zn\n0.000000 0.500000 0.250000 Zn\n0.000000 0.500000 0.750000 Zn\n0.638731 0.361269 0.791122 P\n0.361269 0.638731 0.791122 P\n0.361269 0.638731 0.208878 P\n0.861269 0.861269 0.291122 P\n0.138731 0.138731 0.708877 P\n0.138731 0.138731 0.291122 P\n0.638731 0.361269 0.208878 P\n0.861269 0.861269 0.708877 P\n0.136318 0.136318 0.143971 O\n0.636319 0.363682 0.356028 O\n0.636319 0.363682 0.643971 O\n0.363682 0.636319 0.643971 O\n0.080863 0.307750 0.355858 O\n0.500000 0.500000 0.848670 O\n0.919137 0.692250 0.355858 O\n0.307750 0.080863 0.644142 O\n0.807750 0.419137 0.855858 O\n0.192250 0.580863 0.855858 O\n0.419137 0.807750 0.144142 O\n0.580863 0.192250 0.144142 O\n0.692250 0.919137 0.644142 O\n0.919137 0.692250 0.644142 O\n0.080863 0.307750 0.644142 O\n0.500000 0.500000 0.151330 O\n0.692250 0.919137 0.355858 O\n0.807750 0.419137 0.144142 O\n0.580863 0.192250 0.855858 O\n0.419137 0.807750 0.855858 O\n0.307750 0.080863 0.355858 O\n0.863682 0.863682 0.856028 O\n0.136318 0.136318 0.856028 O\n0.863682 0.863682 0.143971 O\n0.363682 0.636319 0.356028 O\n0.000000 0.000000 0.348670 O\n0.192250 0.580863 0.144142 O\n0.000000 0.000000 0.651330 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 3.0569238750884495,
"density_atomic": 0.07742237705770984,
"volume": 619.9757980076134,
"volume_molar": 7.778294840406616,
"formula_full": "Na8 Zn4 P8 O28",
"formula_reduced": "Na2ZnP2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.8289769916666665,
"spacegroup": 136
},
{
"id": "jvasp-62936",
"created_at": "2022-09-04T14:35:45.313647Z",
"updated_at": "2022-09-04T14:35:45.313675Z",
"structure_string": "B12 H24 N12\n1.0\n5.270454 -0.000000 -0.000000\n-0.000000 5.270454 0.000000\n0.000000 -0.000000 16.105061\nB H N\n12 24 12\ndirect\n0.339813 0.560493 0.059086 B\n0.342598 0.657401 0.750000 B\n0.842598 0.842598 0.500000 B\n0.157401 0.157401 0.000000 B\n0.439506 0.660186 0.440914 B\n0.560493 0.339813 0.940914 B\n0.657401 0.342598 0.250000 B\n0.160186 0.060494 0.690914 B\n0.060494 0.160186 0.309086 B\n0.939505 0.839813 0.809086 B\n0.660186 0.439506 0.559086 B\n0.839813 0.939505 0.190914 B\n0.126772 0.504190 0.848951 H\n0.873227 0.495809 0.348951 H\n0.495809 0.873227 0.651049 H\n0.504190 0.126772 0.151049 H\n0.373228 0.004190 0.901049 H\n-0.003849 -0.003849 0.000000 H\n0.003849 0.003849 0.500000 H\n0.503849 0.496150 0.750000 H\n0.496150 0.503849 0.250000 H\n0.995809 0.626771 0.598951 H\n0.626771 0.995809 0.401049 H\n0.004190 0.373228 0.098951 H\n0.267526 0.671511 0.392330 H\n0.732474 0.328488 0.892330 H\n0.828487 0.767525 0.142330 H\n0.171512 0.232474 0.642330 H\n0.232474 0.171512 0.357670 H\n0.767525 0.828487 0.857670 H\n0.671511 0.267526 0.607670 H\n0.328488 0.732474 0.107670 H\n0.178725 0.821274 0.250000 H\n0.821274 0.178725 0.750000 H\n0.321274 0.321274 0.500000 H\n0.678725 0.678725 0.000000 H\n0.652406 0.136956 0.191712 N\n0.347593 0.863043 0.691712 N\n0.863043 0.347593 0.308288 N\n0.136956 0.652406 0.808288 N\n0.847593 0.636956 0.558288 N\n0.541889 0.541889 0.000000 N\n0.041889 0.958110 0.250000 N\n0.958110 0.041889 0.750000 N\n0.458110 0.458110 0.500000 N\n0.363043 0.152406 0.941712 N\n0.152406 0.363043 0.058288 N\n0.636956 0.847593 0.441712 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 1.1952273788794123,
"density_atomic": 0.10729582140445051,
"volume": 447.36131726010547,
"volume_molar": 5.612651714832027,
"formula_full": "B12 H24 N12",
"formula_reduced": "BH2N",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.547063958333334,
"spacegroup": 96
},
{
"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-104031",
"created_at": "2022-09-04T14:36:37.588127Z",
"updated_at": "2022-09-04T14:36:37.588150Z",
"structure_string": "H16 C28 O4\n1.0\n7.638702 0.000000 -1.661408\n0.000000 3.767264 0.000000\n-0.040374 0.000000 15.575730\nH C O\n16 28 4\ndirect\n0.570486 0.255176 0.998396 H\n0.957277 0.178793 0.284453 H\n0.042723 0.678792 0.215547 H\n0.957277 0.321207 0.784453 H\n0.655849 0.941418 0.243516 H\n0.344151 0.058581 0.756484 H\n0.344151 0.441419 0.256484 H\n0.655850 0.558581 0.743516 H\n0.042723 0.821206 0.715547 H\n0.540945 0.030981 0.648552 H\n0.540945 0.469019 0.148552 H\n0.459056 0.530980 0.851448 H\n0.570485 0.244823 0.498396 H\n0.429515 0.755176 0.501604 H\n0.429515 0.744823 0.001604 H\n0.459055 0.969018 0.351447 H\n0.934382 0.157982 0.913859 C\n0.065618 0.842017 0.086141 C\n0.065618 0.657982 0.586141 C\n0.934382 0.342017 0.413859 C\n0.823926 0.140995 0.974537 C\n0.176074 0.859004 0.025463 C\n0.115529 0.016462 0.936710 C\n0.823926 0.359004 0.474537 C\n0.884471 0.983537 0.063290 C\n0.884471 0.516462 0.563290 C\n0.115529 0.483537 0.436710 C\n0.871436 0.191509 0.330899 C\n0.176075 0.640995 0.525463 C\n0.128565 0.808490 0.669101 C\n0.591941 0.074633 0.368373 C\n0.871436 0.308491 0.830899 C\n0.653347 0.273980 0.950836 C\n0.346653 0.726019 0.049164 C\n0.346654 0.773979 0.549164 C\n0.653347 0.226020 0.450836 C\n0.128564 0.691508 0.169101 C\n0.408059 0.574633 0.131627 C\n0.591941 0.425366 0.868373 C\n0.701392 0.441839 0.808243 C\n0.298608 0.558160 0.191757 C\n0.298608 0.941838 0.691757 C\n0.701392 0.058161 0.308243 C\n0.408059 0.925366 0.631627 C\n0.786942 0.527924 0.616445 O\n0.213059 0.027924 0.883555 O\n0.786941 0.972075 0.116445 O\n0.213059 0.472075 0.383554 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.5436043069151264,
"density_atomic": 0.10714998627973314,
"volume": 447.97019268567976,
"volume_molar": 5.620290742994762,
"formula_full": "H16 C28 O4",
"formula_reduced": "H4C7O",
"formula_anonymous": "AB4C7",
"energy_above_hull": 5.5759494583333336,
"spacegroup": 14
},
{
"id": "jvasp-98776",
"created_at": "2022-09-04T14:35:44.747875Z",
"updated_at": "2022-09-04T14:35:44.747901Z",
"structure_string": "Si16 O32\n1.0\n4.966429 0.001865 -0.072412\n-2.381590 11.947439 -2.874950\n-0.079527 0.126437 14.875628\nSi O\n16 32\ndirect\n0.879519 0.906188 0.355435 Si\n0.320578 0.784009 0.272502 Si\n0.212853 0.580033 0.370237 Si\n0.161730 0.147728 0.443576 Si\n0.787148 0.419968 0.629764 Si\n0.838270 0.852273 0.556425 Si\n0.274425 0.713046 0.570789 Si\n0.679422 0.215992 0.727499 Si\n0.357168 0.560447 0.700344 Si\n0.120481 0.093813 0.644565 Si\n0.215791 0.529781 0.891927 Si\n0.346037 0.613377 0.096834 Si\n0.653963 0.386624 0.903166 Si\n0.642832 0.439553 0.299657 Si\n0.725575 0.286954 0.429212 Si\n0.784210 0.470220 0.108073 Si\n0.030931 0.035245 0.366629 O\n0.101703 0.128510 0.546099 O\n0.329952 0.670573 0.663427 O\n0.508866 0.821419 0.566080 O\n0.491134 0.178582 0.433921 O\n0.886444 0.480951 0.872387 O\n0.027722 0.823705 0.281031 O\n0.437200 0.109144 0.683091 O\n0.641436 0.577064 0.105884 O\n-0.023917 0.749146 0.572393 O\n0.279952 0.610849 0.481574 O\n0.662964 0.312065 0.670477 O\n0.720048 0.389152 0.518427 O\n0.898297 0.871491 0.453901 O\n0.358564 0.422937 0.894117 O\n0.641950 0.264483 0.836244 O\n0.969069 0.964756 0.633371 O\n0.722757 0.380138 0.009099 O\n0.972278 0.176296 0.718969 O\n0.118074 0.453303 0.652280 O\n0.348129 0.473890 0.323888 O\n0.023917 0.250854 0.427607 O\n0.562800 0.890857 0.316910 O\n0.670048 0.329428 0.336573 O\n0.881926 0.546697 0.347721 O\n0.668878 0.408775 0.188475 O\n0.337036 0.687936 0.329524 O\n0.651872 0.526111 0.676113 O\n0.358050 0.735518 0.163756 O\n0.113556 0.519050 0.127614 O\n0.277243 0.619862 0.990901 O\n0.331122 0.591225 0.811525 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.8048403760706415,
"density_atomic": 0.05426876637217127,
"volume": 884.4866616428956,
"volume_molar": 11.096881618241689,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.3960452000000003,
"spacegroup": 2
},
{
"id": "jvasp-96441",
"created_at": "2022-09-04T14:36:08.758921Z",
"updated_at": "2022-09-04T14:36:08.758958Z",
"structure_string": "Na4 Li2 B10 P4 O28\n1.0\n7.429393 0.000000 -3.581858\n0.000000 9.215722 0.000000\n-0.004434 0.000000 8.389570\nNa Li B P O\n4 2 10 4 28\ndirect\n0.603289 0.250000 0.537186 Na\n0.396711 0.750000 0.462814 Na\n0.837799 0.250000 0.961554 Na\n0.162201 0.750000 0.038446 Na\n0.016208 0.250000 0.716732 Li\n0.983793 0.750000 0.283268 Li\n0.391103 0.750000 0.799627 B\n0.608898 0.250000 0.200372 B\n0.584259 0.750000 0.116223 B\n0.415742 0.250000 0.883776 B\n0.053363 0.750000 0.649077 B\n0.277096 0.250000 0.095496 B\n0.722905 0.750000 0.904504 B\n0.733540 0.750000 0.454763 B\n0.266460 0.250000 0.545237 B\n0.946637 0.250000 0.350923 B\n0.151284 0.056454 0.272181 P\n0.848716 0.556454 0.727819 P\n0.151284 0.443546 0.272181 P\n0.848716 0.943546 0.727819 P\n0.846196 0.106129 0.733023 O\n0.229084 0.750000 0.655564 O\n0.770916 0.250000 0.344436 O\n0.539826 0.750000 0.768572 O\n0.460174 0.250000 0.231427 O\n0.734147 0.750000 0.084399 O\n0.265853 0.250000 0.915601 O\n0.913311 0.750000 0.471101 O\n0.086689 0.250000 0.528899 O\n0.588261 0.750000 0.279639 O\n0.411739 0.250000 0.720361 O\n0.153804 0.606128 0.266976 O\n0.846196 0.393871 0.733023 O\n0.297846 0.117828 0.450855 O\n0.181454 0.117583 0.112663 O\n0.818546 0.617583 0.887336 O\n0.818546 0.882417 0.887336 O\n0.181454 0.382417 0.112663 O\n0.034910 0.617817 0.750479 O\n0.965090 0.117817 0.249521 O\n0.965090 0.382183 0.249521 O\n0.034910 0.882183 0.750479 O\n0.588562 0.250000 0.026134 O\n0.702154 0.617828 0.549145 O\n0.702154 0.882172 0.549145 O\n0.297846 0.382172 0.450855 O\n0.153804 0.893871 0.266976 O\n0.411438 0.750000 0.973866 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Li",
"B",
"P",
"O"
],
"chemical_system": "B-Li-Na-O-P",
"density": 2.272299665682169,
"density_atomic": 0.08358522444264303,
"volume": 574.2641755175049,
"volume_molar": 7.204791038316168,
"formula_full": "Na4 Li2 B10 P4 O28",
"formula_reduced": "Na2LiB5(PO7)2",
"formula_anonymous": "AB2C2D5E14",
"energy_above_hull": 3.1577787881944444,
"spacegroup": 11
},
{
"id": "jvasp-98353",
"created_at": "2022-09-04T14:36:19.005321Z",
"updated_at": "2022-09-04T14:36:19.005346Z",
"structure_string": "Ba4 Al16 O28\n1.0\n12.884504 0.000000 0.000000\n0.000000 10.304490 0.000000\n0.000000 0.000000 4.897320\nBa Al O\n4 16 28\ndirect\n0.000000 0.743184 0.988279 Ba\n0.000000 0.243184 0.011721 Ba\n0.500000 0.421405 0.511717 Ba\n0.500000 0.921405 0.488283 Ba\n0.117841 0.490606 0.450792 Al\n0.882159 0.490606 0.450792 Al\n0.882159 0.990606 0.549208 Al\n0.382158 0.173986 0.950797 Al\n0.617841 0.173986 0.950797 Al\n0.617841 0.673986 0.049203 Al\n0.382158 0.673986 0.049203 Al\n0.117841 0.990606 0.549208 Al\n0.751735 0.238973 0.446944 Al\n0.751735 0.738973 0.553056 Al\n0.248265 0.738973 0.553056 Al\n0.251736 0.425617 0.946944 Al\n0.748264 0.425617 0.946944 Al\n0.748264 0.925617 0.053056 Al\n0.251736 0.925617 0.053056 Al\n0.248265 0.238973 0.446944 Al\n0.364900 0.190115 0.595445 O\n0.368298 0.011071 0.043551 O\n0.631702 0.011071 0.043551 O\n0.631702 0.511071 0.956449 O\n0.368298 0.511071 0.956449 O\n0.131700 0.153525 0.456455 O\n0.868300 0.653525 0.543545 O\n0.868300 0.153525 0.456455 O\n0.277970 0.769206 0.904677 O\n0.722030 0.769206 0.904677 O\n0.635100 0.190115 0.595445 O\n0.131700 0.653525 0.543545 O\n0.635100 0.690115 0.404555 O\n0.500000 0.245328 0.040424 O\n0.222029 0.395382 0.595323 O\n0.777971 0.395382 0.595323 O\n0.777971 0.895383 0.404678 O\n0.222029 0.895383 0.404678 O\n0.135098 0.474476 0.095439 O\n0.864901 0.474476 0.095439 O\n0.864901 0.974476 0.904561 O\n0.135098 0.974476 0.904561 O\n0.722030 0.269206 0.095323 O\n0.500000 0.745328 0.959576 O\n0.000000 0.419254 0.540416 O\n0.000000 0.919254 0.459584 O\n0.364900 0.690115 0.404555 O\n0.277970 0.269206 0.095323 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.649449562423462,
"density_atomic": 0.07382246592471858,
"volume": 650.2085699622744,
"volume_molar": 8.157599024314843,
"formula_full": "Ba4 Al16 O28",
"formula_reduced": "BaAl4O7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 2.102867639166667,
"spacegroup": 62
},
{
"id": "jvasp-97629",
"created_at": "2022-09-04T14:38:11.918754Z",
"updated_at": "2022-09-04T14:38:11.918780Z",
"structure_string": "P4 Pb2 Xe6 F36\n1.0\n8.573621 0.050643 1.025057\n0.077640 8.573419 1.025057\n0.119725 0.119349 10.667954\nP Pb Xe F\n4 2 6 36\ndirect\n0.198131 0.198132 0.396276 P\n-0.000000 0.500000 0.000000 P\n0.801868 0.801868 0.603724 P\n0.500000 -0.000000 0.000000 P\n0.288959 0.288959 0.719515 Pb\n0.711041 0.711041 0.280485 Pb\n0.000000 0.000000 0.000000 Xe\n0.500000 0.500000 0.000000 Xe\n0.321507 0.798209 0.661917 Xe\n0.201791 0.678492 0.338083 Xe\n0.798208 0.321508 0.661918 Xe\n0.678492 0.201791 0.338083 Xe\n0.064314 0.334862 0.400657 F\n0.873156 0.403158 0.940128 F\n0.334861 0.064314 0.400657 F\n0.903758 0.903758 0.678344 F\n0.723391 0.428649 0.374463 F\n0.276608 0.571351 0.625538 F\n0.620874 0.025592 0.869658 F\n0.126843 0.596842 0.059873 F\n0.665138 0.935686 0.599343 F\n0.428648 0.723392 0.374462 F\n0.379125 0.974408 0.130342 F\n0.917074 0.917074 0.187989 F\n0.082925 0.082926 0.812011 F\n0.624977 0.976183 0.312294 F\n0.976183 0.624978 0.312294 F\n0.614162 0.856133 0.058261 F\n0.693054 0.693054 0.523774 F\n0.974407 0.379125 0.130343 F\n0.287461 0.287461 0.264295 F\n0.856133 0.614162 0.058261 F\n0.935685 0.665138 0.599343 F\n0.385838 0.143867 0.941739 F\n0.143867 0.385838 0.941739 F\n0.375022 0.023817 0.687706 F\n0.025592 0.620875 0.869658 F\n0.596842 0.126843 0.059873 F\n0.306946 0.306946 0.476227 F\n0.531174 0.531174 0.186233 F\n0.883276 0.883277 0.463562 F\n0.023817 0.375022 0.687706 F\n0.571351 0.276608 0.625538 F\n0.468826 0.468826 0.813767 F\n0.096241 0.096242 0.321656 F\n0.403157 0.873157 0.940128 F\n0.116723 0.116723 0.536438 F\n0.712538 0.712539 0.735705 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"P",
"Pb",
"Xe",
"F"
],
"chemical_system": "F-P-Pb-Xe",
"density": 4.268001034792065,
"density_atomic": 0.06137924713817269,
"volume": 782.0232772152734,
"volume_molar": 9.811363027055995,
"formula_full": "P4 Pb2 Xe6 F36",
"formula_reduced": "P2Pb(XeF6)3",
"formula_anonymous": "AB2C3D18",
"energy_above_hull": 0.0,
"spacegroup": 12
}
]
}