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{
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{
"id": "jvasp-29958",
"created_at": "2022-09-04T14:37:57.838863Z",
"updated_at": "2022-09-04T14:37:57.838883Z",
"structure_string": "Ba2 Bi6 O11\n1.0\n4.055649 0.476122 -1.850416\n-1.507626 3.878505 -1.838447\n-5.517761 -9.027400 29.445984\nBa Bi O\n2 6 11\ndirect\n0.087148 0.126295 0.267787 Ba\n-0.087149 0.873705 0.107213 Ba\n0.018618 0.101220 0.885863 Bi\n0.034082 0.047811 0.760460 Bi\n0.071103 0.026637 0.378894 Bi\n-0.034082 -0.047812 0.614540 Bi\n-0.018618 -0.101221 0.489137 Bi\n-0.071103 -0.026637 -0.003894 Bi\n0.555316 0.455313 0.256501 O\n0.503691 0.033383 0.360834 O\n0.248820 -0.394394 0.395422 O\n0.267931 0.572284 0.538318 O\n-0.000001 0.500000 0.687500 O\n0.135746 0.875289 0.816914 O\n0.751179 0.394393 0.979577 O\n0.444683 0.544687 0.118499 O\n0.732067 0.427716 0.836682 O\n-0.135747 0.124711 0.558086 O\n0.496307 0.966617 0.014166 O\n",
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"spacegroup": 2
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{
"id": "jvasp-35175",
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"updated_at": "2022-09-04T14:37:58.637640Z",
"structure_string": "Mg8 Si4 O16\n1.0\n5.076796 0.006411 0.002084\n-1.745306 5.489846 0.000917\n-1.585459 -0.886856 9.834503\nMg Si O\n8 4 16\ndirect\n0.012685 0.315527 0.888471 Mg\n0.974200 0.986685 0.079496 Mg\n0.992755 0.267170 0.340922 Mg\n0.493461 0.151104 0.483983 Mg\n0.447403 0.851106 0.205850 Mg\n0.994156 0.035054 0.627051 Mg\n0.539486 0.451110 0.762118 Mg\n0.493454 0.651107 0.483985 Mg\n0.611842 0.399859 0.089437 Si\n0.375047 0.902362 0.878534 Si\n0.984200 0.756067 0.354621 Si\n0.002705 0.546158 0.613352 Si\n0.759528 0.939062 0.414295 O\n0.716456 0.978292 0.904451 O\n0.227375 0.363163 0.553678 O\n0.782653 0.479859 0.433860 O\n0.250529 0.838240 0.017703 O\n0.204253 0.822364 0.534112 O\n0.207420 0.602002 0.311545 O\n0.199577 0.028871 0.304767 O\n0.787327 0.273351 0.663206 O\n0.262246 0.112663 0.798747 O\n0.736364 0.463983 0.950268 O\n0.240799 0.625615 0.775851 O\n0.779483 0.700222 0.656426 O\n0.724651 0.189559 0.169226 O\n0.746101 0.676609 0.192121 O\n0.270440 0.323931 0.063521 O\n",
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"volume": 274.23126751085124,
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"formula_full": "Mg8 Si4 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 2
},
{
"id": "jvasp-40668",
"created_at": "2022-09-04T14:37:58.684554Z",
"updated_at": "2022-09-04T14:37:58.684573Z",
"structure_string": "Li4 V2 H4 O2 F10\n1.0\n5.793814 -0.286755 0.058545\n1.934168 4.835033 0.134413\n0.707636 0.447280 7.653552\nLi V H O F\n4 2 4 2 10\ndirect\n0.703310 0.784445 0.445441 Li\n0.774529 0.667660 0.027625 Li\n0.236341 0.334982 -0.034192 Li\n0.307687 0.218153 0.547984 Li\n0.766147 0.226933 0.750044 V\n0.244779 0.775664 0.243384 V\n0.209468 0.909875 0.812112 H\n0.159748 0.805155 0.634473 H\n0.851202 0.197461 0.358981 H\n0.801455 0.092783 0.181337 H\n0.885303 0.032611 0.293046 O\n0.125649 0.970023 0.700387 O\n0.385823 0.001129 0.356027 F\n0.267964 0.970258 0.015761 F\n0.924873 0.448065 0.849520 F\n0.211242 0.590351 0.474964 F\n0.435666 0.457928 0.801406 F\n0.575229 0.544620 0.191983 F\n0.799660 0.412254 0.518453 F\n0.085998 0.554577 0.143895 F\n0.742961 0.032361 0.977665 F\n0.625164 0.001419 0.637399 F\n",
"nsites": 22,
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"elements": [
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"density": 2.707628460394736,
"density_atomic": 0.10086156107576275,
"volume": 218.12075646414567,
"volume_molar": 5.970699536839841,
"formula_full": "Li4 V2 H4 O2 F10",
"formula_reduced": "Li2VH2OF5",
"formula_anonymous": "ABC2D2E5",
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{
"id": "jvasp-10106",
"created_at": "2022-09-04T14:37:58.723226Z",
"updated_at": "2022-09-04T14:37:58.723251Z",
"structure_string": "K8 Sn2 O8\n1.0\n6.527295 0.003500 0.006656\n2.522526 6.013369 0.043233\n3.092260 0.575052 9.275091\nK Sn O\n8 2 8\ndirect\n0.590709 0.242184 0.170535 K\n0.409293 0.757816 0.829465 K\n0.513241 0.774421 0.439142 K\n0.486761 0.225578 0.560858 K\n0.239851 0.258979 0.974612 K\n0.760150 0.741021 0.025388 K\n0.962326 0.720597 0.616347 K\n0.037675 0.279402 0.383653 K\n0.154558 0.780225 0.246712 Sn\n0.845443 0.219775 0.753288 Sn\n0.701357 0.469558 0.621343 O\n0.298644 0.530442 0.378657 O\n0.160161 0.031804 0.643102 O\n0.839840 0.968196 0.356898 O\n0.650575 0.028775 0.807430 O\n0.349426 0.971225 0.192570 O\n0.842898 0.365702 0.915568 O\n0.157104 0.634298 0.084432 O\n",
"nsites": 18,
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"elements": [
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"density": 3.0964614994775963,
"density_atomic": 0.04949146186855644,
"volume": 363.69909718581164,
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"formula_full": "K8 Sn2 O8",
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"formula_anonymous": "AB4C4",
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"spacegroup": 2
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{
"id": "jvasp-31892",
"created_at": "2022-09-04T14:37:59.014536Z",
"updated_at": "2022-09-04T14:37:59.014564Z",
"structure_string": "Mo2 Cl10\n1.0\n6.028434 -0.010533 -0.064272\n-2.928274 5.499840 -2.082154\n0.031870 0.005100 9.011038\nMo Cl\n2 10\ndirect\n0.106652 0.718415 0.719848 Mo\n0.893348 0.281585 0.280153 Mo\n0.248749 0.689148 0.454621 Cl\n0.122199 0.117461 0.351214 Cl\n0.751252 0.310852 0.545380 Cl\n0.450069 0.082882 0.839051 Cl\n0.877801 0.882540 0.648787 Cl\n0.549931 0.917119 0.160950 Cl\n0.072710 0.312485 0.063221 Cl\n0.308769 0.503159 0.743853 Cl\n0.691232 0.496842 0.256148 Cl\n0.927290 0.687516 0.936780 Cl\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cl-Mo",
"density": 3.038999412298112,
"density_atomic": 0.04019241720336239,
"volume": 298.56377981158374,
"volume_molar": 14.983275898858365,
"formula_full": "Mo2 Cl10",
"formula_reduced": "MoCl5",
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"spacegroup": 2
},
{
"id": "jvasp-30322",
"created_at": "2022-09-04T14:37:59.258194Z",
"updated_at": "2022-09-04T14:37:59.258211Z",
"structure_string": "Mn2 P4 O14\n1.0\n4.956428 0.102701 -0.138757\n-1.617272 6.001792 -0.126459\n-1.092843 -3.667994 7.912175\nMn P O\n2 4 14\ndirect\n0.078167 0.594018 0.364367 Mn\n0.921834 0.405982 0.635633 Mn\n0.244104 0.127151 0.363337 P\n0.605195 0.691928 0.879311 P\n0.394806 0.308072 0.120689 P\n0.755897 0.872850 0.636663 P\n0.693314 0.456702 0.252687 O\n0.810501 0.532579 0.830916 O\n0.627237 0.802992 0.063663 O\n0.538626 0.243491 0.493187 O\n0.268638 0.091497 0.179588 O\n0.731363 0.908503 0.820413 O\n0.189501 0.467421 0.169084 O\n0.372765 0.197009 0.936337 O\n0.942794 0.694845 0.587917 O\n0.306687 0.543299 0.747313 O\n0.057208 0.305155 0.412083 O\n0.066611 0.880977 0.348148 O\n0.461376 0.756510 0.506813 O\n0.933390 0.119024 0.651852 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.08596119581174565,
"volume": 232.6631198081498,
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"formula_full": "Mn2 P4 O14",
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{
"id": "jvasp-40219",
"created_at": "2022-09-04T14:37:59.283387Z",
"updated_at": "2022-09-04T14:37:59.283418Z",
"structure_string": "Co2 Mo2 H4 Se2 O14\n1.0\n4.958240 -0.012128 0.009636\n-2.275701 6.174911 -0.001450\n-1.140299 -0.724050 8.707945\nCo Mo H Se O\n2 2 4 2 14\ndirect\n0.500000 -0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.206630 0.405803 0.105347 Mo\n0.793370 0.594197 0.894654 Mo\n0.616226 0.140855 0.356093 H\n0.454046 0.247450 0.480296 H\n0.545954 0.752549 0.519705 H\n0.383774 0.859145 0.643908 H\n0.873674 0.822240 0.260423 Se\n0.126326 0.177759 0.739578 Se\n0.360219 0.414495 0.869065 O\n0.335727 0.020689 0.776507 O\n0.856516 0.538419 0.710417 O\n0.364482 0.742910 0.562912 O\n0.196231 0.269517 0.565617 O\n0.803769 0.730482 0.434384 O\n0.269606 0.157656 0.103146 O\n0.143484 0.461580 0.289584 O\n0.664273 0.979311 0.223494 O\n0.639781 0.585505 0.130936 O\n0.730394 0.842344 0.896855 O\n0.168249 0.695642 0.012792 O\n0.635518 0.257089 0.437089 O\n0.831751 0.304358 0.987209 O\n",
"nsites": 24,
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"density": 4.335652646274579,
"density_atomic": 0.09007432591216427,
"volume": 266.44662346297804,
"volume_molar": 6.685746131336551,
"formula_full": "Co2 Mo2 H4 Se2 O14",
"formula_reduced": "CoMoH2SeO7",
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{
"id": "jvasp-30731",
"created_at": "2022-09-04T14:37:59.923954Z",
"updated_at": "2022-09-04T14:37:59.923979Z",
"structure_string": "Cr1 W2 O8\n1.0\n4.188027 -0.195536 -2.442555\n-0.998917 6.090869 -1.944528\n-0.617303 -0.006801 6.018130\nCr W O\n1 2 8\ndirect\n0.124696 0.223238 0.099691 Cr\n0.921248 0.417516 0.631658 W\n0.328148 0.028963 0.567727 W\n0.224900 0.668010 0.846048 O\n0.507588 0.476866 0.359225 O\n0.211563 0.189711 0.818716 O\n0.438958 0.070662 0.321405 O\n0.741802 0.969611 0.840157 O\n0.024489 0.778471 0.353336 O\n0.037833 0.256768 0.380669 O\n0.810436 0.375813 0.877978 O\n",
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"elements": [
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"density": 6.366376925221689,
"density_atomic": 0.07700447291462095,
"volume": 142.84884479627954,
"volume_molar": 7.820507734241717,
"formula_full": "Cr1 W2 O8",
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"spacegroup": 2
},
{
"id": "jvasp-47347",
"created_at": "2022-09-04T14:38:05.356939Z",
"updated_at": "2022-09-04T14:38:05.356960Z",
"structure_string": "Li3 V1 Cr1 P2 O8 F2\n1.0\n5.243244 -0.006693 0.046216\n-0.657727 5.214247 0.000004\n-2.272763 -2.330184 6.489969\nLi V Cr P O F\n3 1 1 2 8 2\ndirect\n0.759650 0.418728 0.850724 Li\n0.499381 0.002964 0.501076 Li\n0.240159 0.585483 0.151338 Li\n-0.000409 0.001898 0.000727 V\n0.999363 0.001817 0.500717 Cr\n0.671724 0.372079 0.242699 P\n0.327394 0.631672 0.758727 P\n0.119167 0.648852 0.873912 O\n0.260866 0.783314 0.601836 O\n0.320835 0.327484 0.650282 O\n0.623489 0.748687 0.916075 O\n0.738107 0.220510 0.399650 O\n0.678100 0.676218 0.351054 O\n0.880154 0.354954 0.127692 O\n0.375701 0.254989 0.085254 O\n0.842573 0.080449 0.733893 F\n0.156404 0.923497 0.267626 F\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.09549329925304617,
"volume": 178.02296216566955,
"volume_molar": 6.306349039257745,
"formula_full": "Li3 V1 Cr1 P2 O8 F2",
"formula_reduced": "Li3VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E3F8",
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"spacegroup": 2
},
{
"id": "jvasp-58432",
"created_at": "2022-09-04T14:38:00.771964Z",
"updated_at": "2022-09-04T14:38:00.771986Z",
"structure_string": "Yb2 Cu1 Ge4 O12\n1.0\n-4.843031 0.022385 0.006541\n1.722022 7.003964 -0.054925\n-0.398633 -3.085972 -7.245844\nYb Cu Ge O\n2 1 4 12\ndirect\n0.931468 0.763384 0.544219 Yb\n0.068531 0.236616 0.455780 Yb\n0.000000 0.000000 0.000000 Cu\n0.461377 0.831245 0.224563 Ge\n0.538623 0.168755 0.775436 Ge\n0.408327 0.622199 0.801033 Ge\n0.591673 0.377801 0.198966 Ge\n0.241295 0.984890 0.806743 O\n0.766526 0.767225 0.824770 O\n0.233474 0.232775 0.175229 O\n0.241345 0.705504 0.015276 O\n0.381112 0.347462 0.731595 O\n0.252608 0.595856 0.595840 O\n0.747392 0.404144 0.404159 O\n0.758704 0.015110 0.193256 O\n0.756683 0.058100 0.602753 O\n0.243317 0.941900 0.397245 O\n0.618888 0.652538 0.268404 O\n0.758655 0.294496 0.984723 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 6.001217100911089,
"density_atomic": 0.07696476405675684,
"volume": 246.86621511616215,
"volume_molar": 7.824542612199833,
"formula_full": "Yb2 Cu1 Ge4 O12",
"formula_reduced": "Yb2Cu(GeO3)4",
"formula_anonymous": "AB2C4D12",
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},
{
"id": "jvasp-47037",
"created_at": "2022-09-04T14:38:01.522805Z",
"updated_at": "2022-09-04T14:38:01.522823Z",
"structure_string": "Li5 Mn3 Co2 O10\n1.0\n5.046889 0.013629 -0.059781\n-0.810438 5.001416 0.030861\n-2.378097 -2.255345 6.851474\nLi Mn Co O\n5 3 2 10\ndirect\n0.093748 0.800212 0.583215 Li\n0.717455 0.617964 0.224888 Li\n0.499999 0.500000 0.500000 Li\n0.282543 0.382036 0.775112 Li\n0.906251 0.199788 0.416784 Li\n0.500000 0.000000 0.000000 Mn\n0.108721 0.311836 0.110560 Mn\n0.891278 0.688164 0.889439 Mn\n0.697814 0.099812 0.696697 Co\n0.302185 0.900188 0.303303 Co\n0.710702 0.328351 0.954542 O\n0.909161 0.930498 0.143785 O\n0.289297 0.671649 0.045457 O\n0.679700 0.870627 0.454179 O\n0.524299 0.768914 0.761513 O\n0.114683 0.559173 0.338273 O\n0.885316 0.440826 0.661726 O\n0.475700 0.231086 0.238487 O\n0.320299 0.129373 0.545821 O\n0.090838 0.069502 0.856215 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.594132848991291,
"density_atomic": 0.11590993432877679,
"volume": 172.54776405334076,
"volume_molar": 5.1955346147624315,
"formula_full": "Li5 Mn3 Co2 O10",
"formula_reduced": "Li5Mn3(CoO5)2",
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},
{
"id": "jvasp-32846",
"created_at": "2022-09-04T14:38:01.428194Z",
"updated_at": "2022-09-04T14:38:01.428224Z",
"structure_string": "Mo2 Se2 Cl14 O2\n1.0\n7.087950 0.012739 -2.832361\n-2.741740 7.465648 -0.280916\n-0.109805 0.056185 9.498106\nMo Se Cl O\n2 2 14 2\ndirect\n0.167141 0.347671 0.382653 Mo\n0.832860 0.652329 0.617348 Mo\n0.503331 0.764210 0.212419 Se\n0.496669 0.235790 0.787581 Se\n0.170501 0.629936 0.299549 Cl\n0.599617 0.477684 0.366403 Cl\n0.897274 0.770240 0.864482 Cl\n0.711621 0.890001 0.528529 Cl\n0.315963 0.607232 0.976791 Cl\n0.205225 0.153715 0.807840 Cl\n0.433461 0.012490 0.173352 Cl\n0.288380 0.109998 0.471471 Cl\n0.566539 -0.012490 0.826649 Cl\n0.684037 0.392768 0.023209 Cl\n0.400383 0.522316 0.633597 Cl\n0.102727 0.229760 0.135519 Cl\n0.794776 0.846285 0.192160 Cl\n0.829500 0.370063 0.700451 Cl\n0.946272 0.280986 0.394955 O\n0.053729 0.719014 0.605045 O\n",
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"elements": [
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"density": 2.9096148984670145,
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"volume": 501.1615472355639,
"volume_molar": 15.090326904759776,
"formula_full": "Mo2 Se2 Cl14 O2",
"formula_reduced": "MoSeCl7O",
"formula_anonymous": "ABCD7",
"energy_above_hull": 1.1771251239166671,
"spacegroup": 2
}
]
}