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=4568",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4566",
"results": [
{
"id": "jvasp-91322",
"created_at": "2022-09-04T14:36:10.846656Z",
"updated_at": "2022-09-04T14:36:10.846683Z",
"structure_string": "Na4 Ca2 V8 O24\n1.0\n4.962611 0.000000 -0.000000\n-0.000000 10.423553 0.000000\n-0.000000 -0.000000 10.423553\nNa Ca V O\n4 2 8 24\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.250000 0.250000 Ca\n0.500000 0.750000 0.750000 Ca\n0.000000 0.027165 0.750000 V\n0.000000 0.527165 0.250000 V\n0.000000 0.250000 0.972835 V\n0.000000 0.972835 0.250000 V\n0.000000 0.472835 0.750000 V\n0.000000 0.750000 0.472835 V\n0.000000 0.250000 0.527165 V\n0.000000 0.750000 0.027165 V\n0.846273 0.870692 0.370692 O\n0.242126 0.438815 0.182010 O\n0.242126 0.182010 0.061185 O\n0.846273 0.129308 0.870692 O\n0.846273 0.370692 0.629308 O\n0.242126 0.561185 0.682010 O\n0.153727 0.370692 0.870692 O\n0.242126 0.938815 0.817989 O\n0.242126 0.682010 0.938815 O\n0.242126 0.817989 0.561185 O\n0.757874 0.682010 0.561185 O\n0.757874 0.938815 0.682010 O\n0.757874 0.561185 0.817989 O\n0.757874 0.817989 0.938815 O\n0.757874 0.438815 0.317989 O\n0.757874 0.061185 0.182010 O\n0.757874 0.317989 0.061185 O\n0.757874 0.182010 0.438815 O\n0.242126 0.317989 0.438815 O\n0.242126 0.061185 0.317989 O\n0.153727 0.629308 0.370692 O\n0.153727 0.129308 0.629308 O\n0.153727 0.870692 0.129308 O\n0.846273 0.629308 0.129308 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"Ca",
"V",
"O"
],
"chemical_system": "Ca-Na-O-V",
"density": 2.9676919886979394,
"density_atomic": 0.07047609053881512,
"volume": 539.1899537768951,
"volume_molar": 8.544941573743042,
"formula_full": "Na4 Ca2 V8 O24",
"formula_reduced": "Na2CaV4O12",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 2.8160698536842106,
"spacegroup": 125
},
{
"id": "jvasp-87993",
"created_at": "2022-09-04T14:36:19.750400Z",
"updated_at": "2022-09-04T14:36:19.750427Z",
"structure_string": "Te12 Br4 O22\n1.0\n6.836997 0.035494 0.000000\n-3.344014 5.963503 -0.000000\n0.000000 0.000000 15.643675\nTe Br O\n12 4 22\ndirect\n0.206475 0.523491 0.086214 Te\n0.081220 0.081220 0.860500 Te\n0.081220 0.081220 0.639500 Te\n0.918781 0.918779 0.139500 Te\n0.523491 0.206474 0.086214 Te\n0.918781 0.918779 0.360500 Te\n0.206475 0.523491 0.413786 Te\n0.793526 0.476508 0.913786 Te\n0.476509 0.793525 0.913786 Te\n0.523491 0.206474 0.413786 Te\n0.476509 0.793525 0.586214 Te\n0.793526 0.476508 0.586214 Te\n0.853740 0.507749 0.250000 Br\n0.146261 0.492250 0.750000 Br\n0.507750 0.853739 0.250000 Br\n0.492251 0.146260 0.750000 Br\n0.582940 0.582939 0.885161 O\n0.183621 0.485114 0.536899 O\n0.816379 0.514885 0.036899 O\n0.938764 0.938763 0.750000 O\n0.417061 0.417060 0.114838 O\n0.061236 0.061236 0.250000 O\n0.194646 0.951011 0.093612 O\n0.805354 0.048988 0.593612 O\n0.951012 0.194645 0.406388 O\n0.048988 0.805354 0.906388 O\n0.805354 0.048988 0.906388 O\n0.194646 0.951011 0.406388 O\n0.048988 0.805354 0.593612 O\n0.951012 0.194645 0.093612 O\n0.514886 0.816379 0.036899 O\n0.485114 0.183620 0.536899 O\n0.816379 0.514885 0.463101 O\n0.183621 0.485114 0.963100 O\n0.485114 0.183620 0.963100 O\n0.514886 0.816379 0.463101 O\n0.582940 0.582939 0.614838 O\n0.417061 0.417060 0.385161 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Te",
"Br",
"O"
],
"chemical_system": "Br-O-Te",
"density": 5.718164773438403,
"density_atomic": 0.05940398025297369,
"volume": 639.6877757715193,
"volume_molar": 10.137604810914231,
"formula_full": "Te12 Br4 O22",
"formula_reduced": "Te6Br2O11",
"formula_anonymous": "A2B6C11",
"energy_above_hull": 2.0574712268421056,
"spacegroup": 63
},
{
"id": "jvasp-97010",
"created_at": "2022-09-04T14:36:17.443268Z",
"updated_at": "2022-09-04T14:36:17.443295Z",
"structure_string": "Na6 Sr2 B10 O20\n1.0\n6.888213 -0.004204 2.430911\n3.407674 6.655151 1.206709\n0.042941 0.058616 9.731463\nNa Sr B O\n6 2 10 20\ndirect\n0.277466 0.017242 0.114304 Na\n0.722532 0.982760 0.885696 Na\n0.849686 0.505133 0.163661 Na\n0.150312 0.494869 0.836339 Na\n0.206024 0.281175 0.446516 Na\n0.793974 0.718826 0.553484 Na\n0.210452 0.948447 0.773753 Sr\n0.789546 0.051554 0.226247 Sr\n0.306578 0.624921 0.285137 B\n0.841375 0.249305 0.454686 B\n0.158624 0.750696 0.545314 B\n0.859006 0.324801 0.921365 B\n0.140993 0.675200 0.078635 B\n0.506721 0.228501 0.622907 B\n0.493278 0.771500 0.377093 B\n0.608923 0.668812 0.864076 B\n0.391075 0.331189 0.135923 B\n0.693421 0.375080 0.714863 B\n0.825579 0.250429 0.814962 O\n0.174420 0.749572 0.185038 O\n0.159289 0.650420 0.436671 O\n0.982521 0.220163 0.320697 O\n0.017478 0.779838 0.679303 O\n0.763089 0.535180 0.936234 O\n0.491091 0.862512 0.894080 O\n0.508908 0.137489 0.105920 O\n0.681366 0.178331 0.490060 O\n0.318632 0.821670 0.509940 O\n0.526847 0.312002 0.730932 O\n0.586086 0.590280 0.753194 O\n0.413912 0.409721 0.246806 O\n0.840709 0.349581 0.563328 O\n0.667698 0.798412 0.357943 O\n0.987505 0.206320 0.002826 O\n0.012493 0.793681 0.997174 O\n0.332300 0.201589 0.642057 O\n0.236909 0.464821 0.063765 O\n0.473151 0.687999 0.269068 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"Sr",
"B",
"O"
],
"chemical_system": "B-Na-O-Sr",
"density": 2.7626732981767836,
"density_atomic": 0.08528717497827182,
"volume": 445.5535080119733,
"volume_molar": 7.061015635157608,
"formula_full": "Na6 Sr2 B10 O20",
"formula_reduced": "Na3Sr(BO2)5",
"formula_anonymous": "AB3C5D10",
"energy_above_hull": 2.770235854035088,
"spacegroup": 2
},
{
"id": "jvasp-98535",
"created_at": "2022-09-04T14:35:53.432469Z",
"updated_at": "2022-09-04T14:35:53.432495Z",
"structure_string": "Ti6 Bi8 O24\n1.0\n5.345229 -0.000000 -0.881230\n0.000081 5.459604 0.000492\n0.030972 0.012257 16.839621\nTi Bi O\n6 8 24\ndirect\n0.005336 0.481418 0.003287 Ti\n0.132146 0.471478 0.257647 Ti\n0.369667 0.976898 0.741262 Ti\n0.871594 0.476899 0.741262 Ti\n0.625500 0.971478 0.257647 Ti\n0.497951 0.981418 0.003287 Ti\n0.929403 0.019143 0.866390 Bi\n0.569601 0.515255 0.132598 Bi\n0.285835 0.520299 0.575033 Bi\n0.062996 0.015255 0.132598 Bi\n0.201850 0.026720 0.419464 Bi\n0.789198 0.020299 0.575033 Bi\n0.717614 0.526719 0.419464 Bi\n0.436987 0.519143 0.866390 Bi\n0.198731 0.159502 0.987609 O\n0.500209 0.760716 0.498491 O\n0.827146 0.235537 0.222609 O\n0.000773 0.757181 0.499190 O\n0.288878 0.659502 0.987609 O\n0.127062 0.468132 0.363422 O\n0.160394 0.234664 0.777816 O\n0.498281 0.260717 0.498491 O\n0.431395 0.652333 0.252420 O\n0.586780 0.674794 0.754076 O\n0.861053 0.478033 0.636202 O\n0.998417 0.257181 0.499190 O\n0.736360 0.968132 0.363422 O\n0.511201 0.938648 0.887308 O\n0.895464 0.735537 0.222609 O\n0.136702 0.433909 0.120547 O\n0.876107 0.438649 0.887308 O\n0.667296 0.174794 0.754076 O\n0.483844 0.933908 0.120547 O\n0.321025 0.152333 0.252420 O\n0.275149 0.978032 0.636202 O\n0.724869 0.237637 0.023427 O\n0.117421 0.734664 0.777816 O\n0.798557 0.737636 0.023427 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ti",
"density": 7.914722358251819,
"density_atomic": 0.07730225915506353,
"volume": 491.57683637388084,
"volume_molar": 7.790381323681575,
"formula_full": "Ti6 Bi8 O24",
"formula_reduced": "Ti3(BiO3)4",
"formula_anonymous": "A3B4C12",
"energy_above_hull": 2.799017589473684,
"spacegroup": 9
},
{
"id": "jvasp-97633",
"created_at": "2022-09-04T14:35:56.581163Z",
"updated_at": "2022-09-04T14:35:56.581187Z",
"structure_string": "Nd8 Ge6 S24\n1.0\n10.453003 -0.005702 -4.830749\n-7.552491 7.226699 -4.830749\n-0.002290 -0.005702 11.515269\nNd Ge S\n8 6 24\ndirect\n0.475841 0.937585 0.713763 Nd\n0.975840 0.213763 0.437585 Nd\n0.998557 0.998558 0.998557 Nd\n0.213763 0.437585 0.975841 Nd\n0.713763 0.475841 0.937585 Nd\n0.937585 0.713763 0.475841 Nd\n0.437585 0.975841 0.213763 Nd\n0.498557 0.498557 0.498557 Nd\n0.143775 0.969084 0.355542 Ge\n0.855542 0.469085 0.643775 Ge\n0.969084 0.355542 0.143775 Ge\n0.643775 0.855542 0.469084 Ge\n0.469084 0.643775 0.855542 Ge\n0.355542 0.143775 0.969085 Ge\n0.685856 0.872548 0.688857 S\n0.814722 0.282311 0.884351 S\n0.782310 0.314722 0.384350 S\n0.384350 0.782310 0.314722 S\n0.314722 0.384351 0.782310 S\n0.585209 0.609676 0.295640 S\n0.688857 0.685856 0.872548 S\n0.795639 0.109676 0.085209 S\n0.185855 0.188857 0.372548 S\n0.295640 0.585209 0.609676 S\n0.633796 0.351197 0.086645 S\n0.586645 0.851197 0.133796 S\n0.085209 0.795640 0.109676 S\n0.282311 0.884351 0.814722 S\n0.351197 0.086645 0.633796 S\n0.133796 0.586645 0.851197 S\n0.109676 0.085209 0.795640 S\n0.188856 0.372548 0.185855 S\n0.884350 0.814722 0.282310 S\n0.872548 0.688857 0.685856 S\n0.086645 0.633796 0.351197 S\n0.609676 0.295640 0.585209 S\n0.851197 0.133797 0.586645 S\n0.372548 0.185856 0.188856 S\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"S"
],
"chemical_system": "Ge-Nd-S",
"density": 4.509404928992598,
"density_atomic": 0.043738505535176116,
"volume": 868.799688856287,
"volume_molar": 13.768510575096746,
"formula_full": "Nd8 Ge6 S24",
"formula_reduced": "Nd4(GeS4)3",
"formula_anonymous": "A3B4C12",
"energy_above_hull": 2.029797044736842,
"spacegroup": 161
},
{
"id": "jvasp-63819",
"created_at": "2022-09-04T14:35:57.023585Z",
"updated_at": "2022-09-04T14:35:57.023613Z",
"structure_string": "Li2 B12 H20 O4\n1.0\n4.463736 5.388645 0.022094\n-4.463736 5.388645 0.022094\n0.000000 3.479410 6.338312\nLi B H O\n2 12 20 4\ndirect\n0.361685 0.361685 0.516568 Li\n0.638315 0.638315 0.483431 Li\n0.798292 0.997148 0.221203 B\n0.949271 0.949271 0.810602 B\n0.823865 0.823865 0.084162 B\n0.176134 0.176134 0.915836 B\n0.090988 0.768694 0.968311 B\n0.050729 0.050729 0.189396 B\n0.909012 0.231305 0.031688 B\n0.768694 0.090988 0.968311 B\n0.997148 0.798292 0.221203 B\n0.201707 0.002851 0.778795 B\n0.002851 0.201707 0.778795 B\n0.231305 0.909012 0.031688 B\n0.603681 0.155403 0.946320 H\n0.087089 0.087089 0.322093 H\n0.912910 0.912910 0.677905 H\n0.698233 0.698233 0.145434 H\n0.301767 0.301767 0.854565 H\n0.155403 0.603681 0.946320 H\n0.396318 0.844596 0.053678 H\n0.844596 0.396318 0.053678 H\n0.992568 0.654111 0.379175 H\n0.721860 0.546523 0.830881 H\n0.007432 0.345889 0.620823 H\n0.654111 0.992568 0.379175 H\n0.453477 0.278140 0.169117 H\n0.546523 0.721860 0.830881 H\n0.278140 0.453477 0.169117 H\n0.757584 0.300958 0.376982 H\n0.699042 0.242416 0.623016 H\n0.242416 0.699042 0.623016 H\n0.300958 0.757584 0.376982 H\n0.345889 0.007432 0.620823 H\n0.376025 0.376025 0.242212 O\n0.337911 0.662089 0.499999 O\n0.662089 0.337911 0.499999 O\n0.623975 0.623975 0.757786 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"O"
],
"chemical_system": "B-H-Li-O",
"density": 1.243206543317216,
"density_atomic": 0.12490519505935359,
"volume": 304.23074061845716,
"volume_molar": 4.821369325061576,
"formula_full": "Li2 B12 H20 O4",
"formula_reduced": "LiB6(H5O)2",
"formula_anonymous": "AB2C6D10",
"energy_above_hull": 3.8263180263157897,
"spacegroup": 12
},
{
"id": "jvasp-97538",
"created_at": "2022-09-04T14:35:53.317689Z",
"updated_at": "2022-09-04T14:35:53.317715Z",
"structure_string": "La2 P6 H16 O14\n1.0\n7.102303 -0.027822 -1.002735\n-2.412411 7.041081 -2.686571\n0.015327 0.089645 8.751669\nLa P H O\n2 6 16 14\ndirect\n0.844370 0.684780 0.628707 La\n0.155630 0.315221 0.371293 La\n0.651942 0.311952 0.224579 P\n0.348058 0.688049 0.775421 P\n0.033979 0.189748 0.905131 P\n0.966021 0.810252 0.094869 P\n0.532573 0.286516 0.709030 P\n0.467427 0.713485 0.290970 P\n0.812132 0.209121 0.531626 H\n0.187869 0.790880 0.468374 H\n0.825033 0.000774 0.447881 H\n0.174967 -0.000773 0.552118 H\n0.454772 0.582391 0.130495 H\n0.452774 0.875890 0.261871 H\n0.547226 0.124111 0.738129 H\n0.545228 0.417609 0.869505 H\n0.054878 0.352906 0.866309 H\n0.775054 0.833313 0.088131 H\n0.224946 0.166688 0.911869 H\n0.361957 0.881139 0.832519 H\n0.638044 0.118862 0.167481 H\n0.345786 0.643703 0.919010 H\n0.654215 0.356298 0.080990 H\n0.945122 0.647095 0.133691 H\n0.672789 0.763655 0.402339 O\n0.327212 0.236346 0.597661 O\n0.285128 0.636377 0.349248 O\n0.714872 0.363623 0.650752 O\n0.003965 0.766877 0.921159 O\n-0.003964 0.233124 0.078841 O\n0.468578 0.337537 0.284930 O\n0.880839 0.021749 0.762656 O\n0.531422 0.662464 0.715070 O\n0.150481 0.567329 0.646279 O\n0.849519 0.432672 0.353721 O\n0.129749 0.869285 0.550308 O\n0.119161 0.978252 0.237344 O\n0.870252 0.130716 0.449692 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"La",
"P",
"H",
"O"
],
"chemical_system": "H-La-O-P",
"density": 2.661435425325716,
"density_atomic": 0.08654029165095847,
"volume": 439.1018250003683,
"volume_molar": 6.958771047697646,
"formula_full": "La2 P6 H16 O14",
"formula_reduced": "LaP3H8O7",
"formula_anonymous": "AB3C7D8",
"energy_above_hull": 3.126004526315789,
"spacegroup": 2
},
{
"id": "jvasp-59859",
"created_at": "2022-09-04T14:38:35.475921Z",
"updated_at": "2022-09-04T14:38:35.475948Z",
"structure_string": "Ba4 Ti4 Cu2 F28\n1.0\n5.225099 -0.002797 0.001717\n-2.608614 7.108687 -0.062475\n-0.004282 -0.517557 15.077795\nBa Ti Cu F\n4 4 2 28\ndirect\n0.765557 0.633285 0.382666 Ba\n0.867594 0.633475 0.882668 Ba\n0.232427 0.364741 0.616523 Ba\n0.132188 0.364888 0.116527 Ba\n0.869533 0.761052 0.130423 Ti\n0.130383 0.237259 0.868904 Ti\n0.891101 0.760914 0.630445 Ti\n0.106454 0.237100 0.368932 Ti\n0.499942 0.999123 0.999646 Cu\n0.498686 0.998835 0.499624 Cu\n0.000394 0.356068 0.780055 F\n0.254816 0.152597 0.976140 F\n0.054883 -0.008950 0.338903 F\n0.745018 0.845618 0.023166 F\n0.897310 0.152324 0.476147 F\n0.513202 0.136017 0.604720 F\n0.834691 0.268395 0.301291 F\n0.642433 0.642256 0.719345 F\n0.100159 0.845294 0.523161 F\n0.377340 0.861881 0.894558 F\n0.063952 0.007142 0.160375 F\n0.841191 0.266841 0.941503 F\n0.433369 0.268456 0.801232 F\n-0.000657 0.642229 0.219304 F\n0.679292 0.514151 0.075404 F\n0.566464 0.729817 0.198092 F\n0.834400 0.513903 0.575532 F\n0.355238 0.356029 0.280084 F\n0.935911 -0.008803 0.838909 F\n0.158713 0.731473 0.057837 F\n0.622524 0.136349 0.104742 F\n0.484064 0.861604 0.394528 F\n0.163015 0.483897 0.424045 F\n0.425241 0.266640 0.441498 F\n0.572397 0.731252 0.557817 F\n0.942695 0.007014 0.660337 F\n0.162932 0.729807 0.698147 F\n0.320631 0.484121 0.923949 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Cu",
"F"
],
"chemical_system": "Ba-Cu-F-Ti",
"density": 4.152552226575795,
"density_atomic": 0.06788540097973286,
"volume": 559.766893199097,
"volume_molar": 8.871039535875918,
"formula_full": "Ba4 Ti4 Cu2 F28",
"formula_reduced": "Ba2Ti2CuF14",
"formula_anonymous": "AB2C2D14",
"energy_above_hull": 0.1301496321929823,
"spacegroup": 15
},
{
"id": "jvasp-112192",
"created_at": "2022-09-04T14:38:44.727054Z",
"updated_at": "2022-09-04T14:38:44.727078Z",
"structure_string": "H16 Pb2 C12 O8\n1.0\n4.177594 -0.006561 -0.646738\n-0.536071 7.620613 -0.907912\n-0.186629 0.055463 10.859189\nH Pb C O\n16 2 12 8\ndirect\n0.238114 0.833347 0.680568 H\n0.579802 0.132656 0.284461 H\n0.545926 0.631142 0.302259 H\n0.526361 0.348949 0.339924 H\n0.533794 0.858980 0.337149 H\n0.098023 0.883333 0.455448 H\n0.135648 0.156289 0.413352 H\n0.131861 0.657802 0.411628 H\n0.107387 0.381608 0.459014 H\n0.652183 0.806704 0.571203 H\n0.676678 0.082884 0.523828 H\n0.685998 0.581172 0.527374 H\n0.257718 0.115525 0.642910 H\n0.250246 0.605511 0.645657 H\n0.204308 0.331821 0.698372 H\n0.648448 0.308205 0.569497 H\n0.149884 0.489056 0.015275 Pb\n0.634025 0.975463 0.967563 Pb\n0.711514 0.260852 0.317838 C\n0.833216 0.330007 0.208420 C\n0.809042 0.787740 0.198156 C\n0.966431 0.254263 0.434985 C\n0.961680 0.754468 0.433944 C\n0.695847 0.754880 0.319062 C\n0.975022 0.676721 0.784661 C\n0.822351 0.710034 0.548879 C\n0.072578 0.203628 0.665001 C\n0.088194 0.709607 0.663757 C\n0.950903 0.134489 0.774430 C\n0.817648 0.210225 0.547858 C\n0.675286 0.687343 0.094802 O\n0.774474 0.550900 0.787887 O\n0.696454 0.032523 0.754026 O\n0.108771 0.777106 0.888018 O\n0.115539 0.173531 0.887314 O\n0.009624 0.913542 0.194925 O\n0.087642 0.431995 0.228840 O\n0.668626 0.290967 0.095528 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 3.382146615316522,
"density_atomic": 0.11015075626009942,
"volume": 344.98174402244183,
"volume_molar": 5.467180584561667,
"formula_full": "H16 Pb2 C12 O8",
"formula_reduced": "H8Pb(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.3949981484210525,
"spacegroup": 2
},
{
"id": "jvasp-59918",
"created_at": "2022-09-04T14:38:35.623969Z",
"updated_at": "2022-09-04T14:38:35.623999Z",
"structure_string": "Ba4 Cu2 Sn4 F28\n1.0\n5.321454 -0.012852 0.017815\n-2.642943 7.220905 -0.009967\n-0.056134 -0.652454 15.416500\nBa Cu Sn F\n4 2 4 28\ndirect\n0.743834 0.636792 0.375104 Ba\n0.892642 0.636900 0.875112 Ba\n0.254708 0.361228 0.624166 Ba\n0.106406 0.361351 0.124155 Ba\n0.499554 0.999053 0.999652 Cu\n0.499088 0.998887 0.499642 Cu\n0.857155 0.761913 0.128742 Sn\n0.142025 0.236340 0.870592 Sn\n0.904485 0.761805 0.628729 Sn\n0.093803 0.236270 0.370615 Sn\n0.004239 0.360284 0.777636 F\n0.267227 0.160477 0.984311 F\n0.063792 0.979995 0.340711 F\n0.731903 0.837659 0.015000 F\n0.892804 0.160319 0.484311 F\n0.480101 0.112824 0.604775 F\n0.813357 0.257397 0.292974 F\n0.642823 0.637935 0.721683 F\n0.105370 0.837502 0.514992 F\n0.366543 0.885114 0.894524 F\n0.083563 0.018195 0.158544 F\n0.857508 0.281492 0.947236 F\n0.443432 0.257305 0.792939 F\n-0.005080 0.637983 0.221709 F\n0.646866 0.499966 0.084215 F\n0.555726 0.740962 0.206386 F\n0.852783 0.499832 0.584226 F\n0.355473 0.360263 0.277681 F\n0.915604 0.980083 0.840743 F\n0.141637 0.716728 0.052090 F\n0.632599 0.113017 0.104777 F\n0.517977 0.884954 0.394503 F\n0.145515 0.498141 0.415256 F\n0.423524 0.281289 0.447246 F\n0.574781 0.716652 0.552068 F\n0.934440 0.018107 0.658542 F\n0.184977 0.740881 0.706411 F\n0.352305 0.498233 0.915175 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Sn",
"F"
],
"chemical_system": "Ba-Cu-F-Sn",
"density": 4.7223427306074575,
"density_atomic": 0.0642033213493689,
"volume": 591.8696914949171,
"volume_molar": 9.379796299368858,
"formula_full": "Ba4 Cu2 Sn4 F28",
"formula_reduced": "Ba2CuSn2F14",
"formula_anonymous": "AB2C2D14",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-29761",
"created_at": "2022-09-04T14:37:56.123501Z",
"updated_at": "2022-09-04T14:37:56.123521Z",
"structure_string": "V4 P8 S26\n1.0\n8.489813 -0.034740 3.279956\n2.411176 8.963510 2.940957\n0.063296 -0.042638 11.597907\nV P S\n4 8 26\ndirect\n0.599188 0.012048 0.608799 V\n0.102013 0.509180 0.109040 V\n0.400812 0.987952 0.391202 V\n0.897987 0.490820 0.890960 V\n0.495790 0.741920 0.610929 P\n0.872670 0.767947 0.978578 P\n0.127331 0.232053 0.021423 P\n0.777464 0.064172 0.752816 P\n0.758751 0.429460 0.721816 P\n0.504211 0.258080 0.389072 P\n0.241250 0.570540 0.278185 P\n0.222537 0.935827 0.247185 P\n0.088685 0.633398 0.885537 S\n0.304523 0.293899 0.045755 S\n0.876678 0.727301 0.159120 S\n0.323618 0.612798 0.088590 S\n0.914973 0.559012 0.665773 S\n0.123322 0.272699 0.840881 S\n0.695478 0.706101 0.954246 S\n0.710510 0.202340 0.439629 S\n0.676382 0.387202 0.911411 S\n0.656544 0.845793 0.459244 S\n0.534036 0.132825 0.785122 S\n0.097955 0.765094 0.355922 S\n0.465965 0.867175 0.214878 S\n0.085028 0.440988 0.334227 S\n0.343457 0.154207 0.540757 S\n0.472320 0.820958 0.761427 S\n0.866348 0.910854 0.643867 S\n0.567145 0.504736 0.632654 S\n0.289491 0.797660 0.560371 S\n0.527681 0.179041 0.238574 S\n0.911316 0.366602 0.114464 S\n0.902046 0.234906 0.644079 S\n0.856632 0.001072 0.919447 S\n0.143369 0.998927 0.080553 S\n0.432855 0.495264 0.367347 S\n0.133653 0.089146 0.356134 S\n",
"nsites": 38,
"nelements": 3,
"elements": [
"V",
"P",
"S"
],
"chemical_system": "P-S-V",
"density": 2.4185911097722195,
"density_atomic": 0.043063632238468944,
"volume": 882.4151151387184,
"volume_molar": 13.984284295044654,
"formula_full": "V4 P8 S26",
"formula_reduced": "V2P4S13",
"formula_anonymous": "A2B4C13",
"energy_above_hull": 2.981467915789473,
"spacegroup": 2
},
{
"id": "jvasp-23932",
"created_at": "2022-09-04T14:37:44.916973Z",
"updated_at": "2022-09-04T14:37:44.916993Z",
"structure_string": "Ge6 Bi8 O24\n1.0\n8.633818 0.000000 -3.052516\n-4.316909 7.477106 -3.052516\n0.000000 0.000000 9.157546\nGe Bi O\n6 8 24\ndirect\n0.125000 0.750000 0.875000 Ge\n0.750000 0.875001 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.875000 0.125000 0.750000 Ge\n0.375000 0.250000 0.625000 Ge\n0.250000 0.625000 0.375000 Ge\n0.167131 0.167131 0.167131 Bi\n0.332869 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.332869 Bi\n0.000000 0.332869 0.500000 Bi\n0.500000 -0.000000 0.832869 Bi\n0.000000 0.832870 0.500000 Bi\n0.667131 0.667131 0.667131 Bi\n0.832869 0.500000 -0.000000 Bi\n0.166673 0.802441 0.717259 O\n0.282742 0.949415 0.085181 O\n0.550586 0.833327 0.135767 O\n0.217259 0.302441 0.666673 O\n0.333327 0.050585 0.635768 O\n0.585182 0.449415 0.782741 O\n0.782742 0.585182 0.449414 O\n0.050586 0.635768 0.333327 O\n0.717259 0.166673 0.802441 O\n0.914819 0.697560 0.864232 O\n0.697560 0.864233 0.914819 O\n0.864233 0.914819 0.697559 O\n0.085181 0.282742 0.949415 O\n0.833327 0.135768 0.550585 O\n0.666673 0.217259 0.302441 O\n0.364232 0.197560 0.414819 O\n0.197560 0.414819 0.364232 O\n0.949415 0.085181 0.282741 O\n0.135768 0.550586 0.833327 O\n0.302441 0.666674 0.217258 O\n0.414819 0.364233 0.197560 O\n0.635768 0.333327 0.050585 O\n0.449415 0.782742 0.585181 O\n0.802441 0.717259 0.166673 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ge",
"Bi",
"O"
],
"chemical_system": "Bi-Ge-O",
"density": 6.998804713763542,
"density_atomic": 0.0642788444354577,
"volume": 591.1742865594877,
"volume_molar": 9.368775703562658,
"formula_full": "Ge6 Bi8 O24",
"formula_reduced": "Ge3(BiO3)4",
"formula_anonymous": "A3B4C12",
"energy_above_hull": 2.23409142368421,
"spacegroup": 220
}
]
}