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{
"id": "jvasp-118991",
"created_at": "2022-09-04T14:38:52.409035Z",
"updated_at": "2022-09-04T14:38:52.409062Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.827432 0.035946 -0.187317\n-0.055301 4.978128 0.090787\n-0.346663 0.314301 16.380651\nLi Mn Co O\n8 2 4 14\ndirect\n0.925205 0.357853 0.850333 Li\n0.352072 0.228493 0.703645 Li\n0.784313 0.070256 0.567673 Li\n0.217209 0.924291 0.434338 Li\n0.646942 0.789647 0.294076 Li\n0.074188 0.638359 0.148858 Li\n0.500917 0.493495 0.002184 Li\n0.285125 0.573095 0.569976 Li\n0.000391 -0.002436 0.000992 Mn\n0.428183 0.852607 0.856803 Mn\n0.142996 0.287606 0.285849 Co\n0.571872 0.138732 0.143869 Co\n0.854603 0.714983 0.709492 Co\n0.716164 0.434097 0.431789 Co\n0.534564 0.837319 0.068857 O\n0.465658 0.156031 0.932051 O\n0.895941 0.011569 0.792763 O\n0.325299 0.877510 0.651322 O\n0.746528 0.733908 0.492569 O\n0.179221 0.577982 0.358452 O\n0.607650 0.433358 0.215674 O\n0.036580 0.291163 0.073763 O\n0.392816 0.564446 0.785528 O\n0.824189 0.416848 0.648425 O\n0.245916 0.269437 0.490789 O\n0.676045 0.143078 0.351461 O\n0.105521 -0.007440 0.210667 O\n0.963901 0.693727 0.927801 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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{
"id": "jvasp-118992",
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"updated_at": "2022-09-04T14:38:52.618261Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.842622 -0.016724 -0.029141\n-1.393850 7.285264 -1.365468\n0.101852 0.053210 9.520952\nLi Mn Co O\n7 2 3 12\ndirect\n0.750377 0.000734 0.743921 Li\n0.249622 -0.000734 0.256079 Li\n0.424199 0.348654 0.757301 Li\n0.918057 0.336574 0.250015 Li\n0.081942 0.663426 0.749985 Li\n0.575800 0.651346 0.242698 Li\n-0.000000 0.500000 -0.000000 Li\n0.660683 0.821394 0.996421 Mn\n0.339316 0.178606 0.003579 Mn\n0.833477 0.166900 0.501528 Co\n0.499999 0.500000 0.500000 Co\n0.166522 0.833100 0.498472 Co\n0.623732 0.747831 0.605992 O\n0.209576 0.918888 0.888904 O\n0.710399 0.920578 0.391286 O\n0.869713 0.239093 0.885683 O\n0.376266 0.252169 0.394008 O\n0.551471 0.602792 0.879593 O\n0.043056 0.585861 0.391020 O\n0.289599 0.079422 0.608714 O\n0.790423 0.081112 0.111096 O\n0.956943 0.414139 0.608980 O\n0.448527 0.397208 0.120407 O\n0.130286 0.760907 0.114317 O\n",
"nsites": 24,
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],
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"density": 4.440192864672556,
"density_atomic": 0.12171465732135119,
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"volume_molar": 4.947753124013928,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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"spacegroup": 12
},
{
"id": "jvasp-119209",
"created_at": "2022-09-04T14:38:53.220225Z",
"updated_at": "2022-09-04T14:38:53.220250Z",
"structure_string": "Ca3 Y1 Ti4 O12\n1.0\n7.668237 -0.000000 0.000000\n0.000000 5.365221 0.017141\n-0.000000 -0.001597 5.519443\nCa Y Ti O\n3 1 4 12\ndirect\n0.500000 0.488817 0.549807 Ca\n-0.000000 0.990997 0.953597 Ca\n-0.000000 0.511561 0.449863 Ca\n0.500000 0.012369 0.060524 Y\n0.248302 0.998206 0.503327 Ti\n0.751712 0.502667 0.998717 Ti\n0.751698 0.998206 0.503327 Ti\n0.248288 0.502667 0.998717 Ti\n0.299728 0.290129 0.287704 O\n0.699371 0.198136 0.799569 O\n0.700273 0.290129 0.287704 O\n0.300630 0.198136 0.799569 O\n0.206648 0.701428 0.703698 O\n0.500000 0.915365 0.472084 O\n-0.000000 0.084556 0.523784 O\n-0.000000 0.420097 0.022533 O\n0.211616 0.798692 0.203173 O\n0.500000 0.597714 0.975428 O\n0.788384 0.798692 0.203173 O\n0.793352 0.701428 0.703698 O\n",
"nsites": 20,
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"density_atomic": 0.08807470530040386,
"volume": 227.07995368005268,
"volume_molar": 6.837537224177786,
"formula_full": "Ca3 Y1 Ti4 O12",
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{
"id": "jvasp-119741",
"created_at": "2022-09-04T14:38:52.328939Z",
"updated_at": "2022-09-04T14:38:52.328976Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.780368 0.000113 -2.397113\n3.966873 7.027382 1.397994\n0.009111 -0.034135 8.189741\nLi Co Si O\n4 4 4 16\ndirect\n0.499994 0.500008 0.499992 Li\n0.000004 0.749997 0.750003 Li\n0.499996 0.000006 -0.000006 Li\n0.000005 0.249998 0.250002 Li\n0.500005 0.875001 0.374997 Co\n-0.000009 0.125003 0.624998 Co\n0.500005 0.375001 0.874997 Co\n-0.000009 0.625002 0.124998 Co\n0.499995 0.250005 0.249995 Si\n0.000005 -0.000007 0.000006 Si\n0.499996 0.750004 0.749995 Si\n0.000007 0.499995 0.500006 Si\n0.583436 0.533056 0.749347 O\n0.083441 0.283048 0.499349 O\n0.174246 0.370504 0.154207 O\n0.674252 0.120504 0.904209 O\n0.174245 0.870505 0.654206 O\n0.674252 0.620504 0.404208 O\n0.632853 0.750652 0.966947 O\n0.609460 0.845792 0.629497 O\n0.632854 0.250651 0.466947 O\n0.132858 0.000649 0.216955 O\n0.609460 0.345792 0.129497 O\n0.109455 0.095791 0.879497 O\n0.083441 0.783048 -0.000651 O\n0.109456 0.595790 0.379498 O\n0.132858 0.500650 0.716954 O\n0.583436 0.033056 0.249348 O\n",
"nsites": 28,
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],
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"density_atomic": 0.08397702820977969,
"volume": 333.4245161671393,
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"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-119113",
"created_at": "2022-09-04T14:38:53.061845Z",
"updated_at": "2022-09-04T14:38:53.061868Z",
"structure_string": "Ba2 Yb1 Cu3 O7\n1.0\n3.817182 -0.000000 0.000000\n0.000000 3.865328 0.000000\n-0.000000 -0.000000 11.734717\nYb Ba Cu O\n1 2 3 7\ndirect\n0.500000 0.500000 0.500000 Yb\n0.500000 0.500000 0.190539 Ba\n0.500000 0.500000 0.809462 Ba\n0.000000 0.000000 0.364636 Cu\n0.000000 0.000000 0.635364 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.375897 O\n0.500000 0.000000 0.624104 O\n-0.000000 0.500000 0.375557 O\n-0.000000 0.500000 0.624443 O\n0.000000 0.000000 0.157867 O\n0.000000 0.000000 0.842133 O\n-0.000000 0.500000 -0.000000 O\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.0750829818576588,
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"formula_full": "Ba2 Yb1 Cu3 O7",
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},
{
"id": "jvasp-122088",
"created_at": "2022-09-04T14:38:53.152156Z",
"updated_at": "2022-09-04T14:38:53.152183Z",
"structure_string": "Ba6 Sm2 Ir4 O18\n1.0\n5.968171 0.000000 0.000000\n-2.984085 5.168587 0.000000\n-0.000000 -0.000000 14.835444\nBa Sm Ir O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.595626 Ba\n0.666666 0.333333 0.404374 Ba\n0.666666 0.333333 0.095626 Ba\n0.333333 0.666667 0.904374 Ba\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.165346 Ir\n0.666666 0.333333 0.834653 Ir\n0.666666 0.333333 0.665346 Ir\n0.333333 0.666667 0.334653 Ir\n0.177456 0.822544 0.411081 O\n0.354912 0.177456 0.588919 O\n0.822543 0.645089 0.588919 O\n0.822543 0.177456 0.588919 O\n0.354912 0.177456 0.911081 O\n0.822543 0.645089 0.911081 O\n0.822543 0.177456 0.911081 O\n0.645088 0.822544 0.088919 O\n0.014755 0.507378 0.250000 O\n0.177456 0.822544 0.088919 O\n0.985244 0.492622 0.750000 O\n0.507378 0.014756 0.750000 O\n0.507377 0.492622 0.750000 O\n0.177456 0.354912 0.411081 O\n0.492622 0.985245 0.250000 O\n0.492622 0.507378 0.250000 O\n0.177456 0.354912 0.088919 O\n0.645088 0.822544 0.411081 O\n",
"nsites": 30,
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"density": 7.915866862494184,
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"volume": 457.6291049162365,
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"formula_full": "Ba6 Sm2 Ir4 O18",
"formula_reduced": "Ba3SmIr2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": null,
"spacegroup": 194
},
{
"id": "jvasp-119678",
"created_at": "2022-09-04T14:38:52.437291Z",
"updated_at": "2022-09-04T14:38:52.437316Z",
"structure_string": "Mg2 V2 Ga2 S8\n1.0\n6.297859 0.000732 3.609795\n1.961676 5.909776 3.875307\n-0.020365 0.030892 7.334226\nMg V Ga S\n2 2 2 8\ndirect\n0.866608 0.883376 0.883410 Mg\n0.118145 0.131871 0.131826 Mg\n0.497564 0.523690 0.981201 V\n0.497564 0.981195 0.523692 V\n0.507292 0.490661 0.490666 Ga\n0.011390 0.490646 0.490644 Ga\n0.754137 0.737123 0.737136 S\n0.268107 0.242506 0.721274 S\n0.268103 0.721297 0.242484 S\n0.711528 0.259557 0.259568 S\n0.729302 0.291064 0.750345 S\n0.271614 0.737134 0.737131 S\n0.269363 0.259553 0.259547 S\n0.729298 0.750320 0.291085 S\n",
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"elements": [
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],
"chemical_system": "Ga-Mg-S-V",
"density": 3.3255663566243694,
"density_atomic": 0.05130822293809145,
"volume": 272.86074625684097,
"volume_molar": 11.737184441695282,
"formula_full": "Mg2 V2 Ga2 S8",
"formula_reduced": "MgVGaS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 44
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{
"id": "jvasp-111004",
"created_at": "2022-09-04T14:38:48.776494Z",
"updated_at": "2022-09-04T14:38:48.776514Z",
"structure_string": "Sn1 Te1 Pb4 S4\n1.0\n4.287780 0.014184 17.171311\n2.123450 3.725080 17.171311\n0.024319 0.014184 17.698542\nSn Te Pb S\n1 1 4 4\ndirect\n0.594411 0.594409 0.594411 Sn\n0.298321 0.298320 0.298321 Te\n0.004546 0.004546 0.004546 Pb\n0.402434 0.402432 0.402433 Pb\n0.800438 0.800435 0.800437 Pb\n0.198373 0.198372 0.198373 Pb\n0.703195 0.703193 0.703194 S\n0.101288 0.101288 0.101288 S\n0.499406 0.499405 0.499406 S\n0.897591 0.897588 0.897590 S\n",
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],
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"density_atomic": 0.03570446613580615,
"volume": 280.0770066681244,
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"formula_full": "Sn1 Te1 Pb4 S4",
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"formula_anonymous": "ABC4D4",
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"spacegroup": 160
},
{
"id": "jvasp-120530",
"created_at": "2022-09-04T14:38:52.559506Z",
"updated_at": "2022-09-04T14:38:52.559530Z",
"structure_string": "K4 Ag6 Sb6 S14\n1.0\n13.237749 0.061329 0.000000\n-10.137585 8.512997 0.000000\n-0.000000 -0.000000 6.810045\nK Ag Sb S\n4 6 6 14\ndirect\n0.485759 0.899512 0.686601 K\n0.899511 0.485759 0.686601 K\n0.514241 0.100489 0.186602 K\n0.100489 0.514242 0.186602 K\n0.682068 0.682068 0.366343 Ag\n0.317932 0.317932 0.866342 Ag\n0.403384 0.585998 0.629420 Ag\n0.585998 0.403384 0.629420 Ag\n0.596616 0.414002 0.129420 Ag\n0.414002 0.596616 0.129420 Ag\n0.152652 0.152652 0.330905 Sb\n0.761034 0.017485 0.188371 Sb\n0.847348 0.847348 0.830904 Sb\n0.238966 0.982515 0.688371 Sb\n0.982515 0.238966 0.688371 Sb\n0.017485 0.761035 0.188371 Sb\n0.696105 0.846947 0.613984 S\n0.846946 0.696106 0.613984 S\n0.477537 0.823536 0.195821 S\n0.823536 0.477538 0.195821 S\n0.522463 0.176464 0.695821 S\n0.176464 0.522463 0.695821 S\n0.801832 0.183643 0.928816 S\n0.198169 0.816358 0.428817 S\n0.816358 0.198169 0.428817 S\n0.385031 0.385031 0.518231 S\n0.614969 0.614969 0.018231 S\n0.153054 0.303895 0.113984 S\n0.183642 0.801832 0.928816 S\n0.303895 0.153054 0.113984 S\n",
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],
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"formula_full": "K4 Ag6 Sb6 S14",
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},
{
"id": "jvasp-111787",
"created_at": "2022-09-04T14:38:53.034869Z",
"updated_at": "2022-09-04T14:38:53.034903Z",
"structure_string": "Rb2 Sb2 W2 O12\n1.0\n6.395292 -0.026651 -3.573809\n-2.148307 5.919981 -3.743152\n0.068839 0.026651 7.325785\nRb Sb W O\n2 2 2 12\ndirect\n0.659510 0.382327 0.777182 Rb\n0.394855 0.617673 0.277182 Rb\n-0.003731 0.500000 0.496269 Sb\n-0.003731 -0.000000 -0.003731 Sb\n0.515497 0.991197 0.024302 W\n0.033105 0.008803 0.524302 W\n0.316656 0.688792 0.752840 O\n0.934674 0.066754 0.743406 O\n0.317505 0.063209 0.754296 O\n0.916100 0.672183 0.743917 O\n0.064048 0.311207 0.627863 O\n0.064048 0.936184 0.252841 O\n0.676653 0.308733 0.243406 O\n0.316656 0.063816 0.127863 O\n0.691089 0.936791 0.254297 O\n0.071735 0.327817 0.243917 O\n0.676652 0.933246 0.867921 O\n0.934674 0.691267 0.367921 O\n",
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],
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"density_atomic": 0.0644605111970347,
"volume": 279.2407268533736,
"volume_molar": 9.342372016865154,
"formula_full": "Rb2 Sb2 W2 O12",
"formula_reduced": "RbSbWO6",
"formula_anonymous": "ABCD6",
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"spacegroup": 46
},
{
"id": "jvasp-47558",
"created_at": "2022-09-04T14:36:36.926598Z",
"updated_at": "2022-09-04T14:36:36.926615Z",
"structure_string": "Li5 V1 Si2 O8\n1.0\n3.650179 3.727624 0.020021\n-3.650179 3.727624 -0.020021\n0.036223 0.000000 6.243222\nLi V Si O\n5 1 2 8\ndirect\n0.170478 0.798840 0.487706 Li\n0.696721 0.696721 0.750000 Li\n0.329641 0.329641 0.250000 Li\n0.680297 0.680297 0.250000 Li\n0.798840 0.170478 0.012294 Li\n0.322655 0.322656 0.750000 V\n0.168830 0.818291 0.007279 Si\n0.818290 0.168830 0.492721 Si\n0.303928 0.696634 0.216387 O\n0.303306 0.691996 0.781623 O\n0.138770 0.220491 0.506233 O\n0.799881 0.859231 0.500154 O\n0.220490 0.138771 0.993767 O\n0.859231 0.799881 -0.000154 O\n0.691995 0.303307 0.718376 O\n0.696634 0.303928 0.283613 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.09417784929915521,
"volume": 169.8913292145388,
"volume_molar": 6.394434365209081,
"formula_full": "Li5 V1 Si2 O8",
"formula_reduced": "Li5V(SiO4)2",
"formula_anonymous": "AB2C5D8",
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"spacegroup": 5
},
{
"id": "jvasp-10481",
"created_at": "2022-09-04T14:36:32.000242Z",
"updated_at": "2022-09-04T14:36:32.000262Z",
"structure_string": "K4 Na2 Al2 As4\n1.0\n6.029266 -0.000000 -2.400363\n-1.024763 6.109329 -2.574015\n0.016534 0.033440 8.813911\nK Na Al As\n4 2 2 4\ndirect\n0.324256 0.558766 0.648512 K\n0.175745 0.910255 0.351487 K\n0.675745 0.441234 0.351488 K\n0.824256 0.089746 0.648513 K\n0.250000 0.500000 -0.000000 Na\n0.750001 0.500000 0.000000 Na\n0.250000 -0.000000 0.000000 Al\n0.750001 -0.000000 0.000000 Al\n0.904021 0.701411 0.808041 As\n0.095980 0.298589 0.191959 As\n0.595980 0.893370 0.191959 As\n0.404020 0.106630 0.808041 As\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Na",
"Al",
"As"
],
"chemical_system": "Al-As-K-Na",
"density": 2.836530680827128,
"density_atomic": 0.0368661248814763,
"volume": 325.5020710362076,
"volume_molar": 16.33516074542968,
"formula_full": "K4 Na2 Al2 As4",
"formula_reduced": "K2NaAlAs2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 0.5852118833333331,
"spacegroup": 72
}
]
}