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{
"id": "jvasp-116767",
"created_at": "2022-09-04T14:38:50.398427Z",
"updated_at": "2022-09-04T14:38:50.398456Z",
"structure_string": "Li6 Nb2 V4 O12\n1.0\n5.613820 -0.086445 -1.197528\n-0.518882 5.897410 -1.668871\n0.113282 -0.194800 6.598385\nLi Nb V O\n6 2 4 12\ndirect\n0.831218 0.840632 0.321835 Li\n0.335451 0.826033 0.344834 Li\n0.003066 0.490587 0.001007 Li\n0.494494 0.520657 0.985958 Li\n0.163601 0.176080 0.665660 Li\n0.672170 0.146012 0.680703 Li\n0.815010 0.341273 0.343428 Nb\n0.351657 0.325392 0.323236 Nb\n0.473546 0.006005 0.008611 V\n0.142955 0.688569 0.688738 V\n0.023707 0.978096 0.977927 V\n0.693124 0.660661 0.658053 V\n0.073873 0.087893 0.318170 O\n0.758914 0.216784 0.004870 O\n0.243450 0.249128 -0.016350 O\n0.923216 0.417537 0.683016 O\n0.407751 0.449883 0.661796 O\n0.915588 0.922371 0.661200 O\n0.423400 0.893683 0.684624 O\n0.251076 0.744293 0.005465 O\n0.743270 0.772980 0.982040 O\n0.092796 0.578775 0.348497 O\n0.583728 0.604547 0.327150 O\n0.582938 0.062122 0.339519 O\n",
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{
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"structure_string": "La6 Cu4 S14\n1.0\n10.236281 0.000000 0.000000\n-5.118141 8.864879 0.000000\n0.000000 -0.000000 5.741349\nLa Cu S\n6 4 14\ndirect\n0.848092 0.219196 0.971734 La\n0.371104 0.151908 0.971734 La\n0.151908 0.780804 0.471734 La\n0.780804 0.628896 0.971734 La\n0.628896 0.848092 0.471734 La\n0.219196 0.371104 0.471734 La\n0.666667 0.333333 0.364066 Cu\n0.333333 0.666667 0.864066 Cu\n0.000000 0.000000 0.987631 Cu\n0.000000 0.000000 0.487631 Cu\n0.435993 0.915066 0.756209 S\n0.520927 0.435993 0.256209 S\n0.084934 0.520927 0.756209 S\n0.479074 0.564007 0.756209 S\n0.333333 0.666667 0.251334 S\n0.666667 0.333333 0.751334 S\n0.148915 0.251955 0.981713 S\n0.851085 0.748045 0.481713 S\n0.103040 0.851085 0.981713 S\n0.251955 0.103040 0.481713 S\n0.915066 0.479074 0.256209 S\n0.748045 0.896960 0.981713 S\n0.896960 0.148915 0.481713 S\n0.564007 0.084934 0.256209 S\n",
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"volume": 520.989485642943,
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"formula_full": "La6 Cu4 S14",
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{
"id": "jvasp-119288",
"created_at": "2022-09-04T14:38:50.310579Z",
"updated_at": "2022-09-04T14:38:50.310606Z",
"structure_string": "Li2 Ga2 W4 O16\n1.0\n5.700089 -0.000000 0.000000\n0.000000 4.934866 0.060166\n-0.000000 -0.059608 9.320844\nLi Ga W O\n2 2 4 16\ndirect\n0.341075 0.250000 0.500000 Li\n0.658925 0.750000 0.500000 Li\n0.331656 0.250000 0.000000 Ga\n0.668344 0.750001 0.000000 Ga\n0.181913 0.755090 0.748375 W\n0.181913 0.744911 0.251626 W\n0.818088 0.255090 0.748374 W\n0.818088 0.244910 0.251625 W\n0.380125 0.899963 0.626309 O\n0.380125 0.600038 0.373691 O\n0.898478 0.563117 0.350603 O\n0.619875 0.100038 0.373691 O\n0.617912 0.089845 0.885543 O\n0.617912 0.410154 0.114456 O\n0.382089 0.910155 0.114457 O\n0.882463 0.926088 0.131038 O\n0.101522 0.436884 0.649397 O\n0.882463 0.573912 0.868963 O\n0.898478 0.936884 0.649397 O\n0.117537 0.426088 0.131037 O\n0.117537 0.073912 0.868962 O\n0.382089 0.589846 0.885543 O\n0.619875 0.399962 0.626309 O\n0.101522 0.063116 0.350603 O\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.09153035372692521,
"volume": 262.20809843696685,
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"formula_full": "Li2 Ga2 W4 O16",
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{
"id": "jvasp-122118",
"created_at": "2022-09-04T14:38:55.220071Z",
"updated_at": "2022-09-04T14:38:55.220108Z",
"structure_string": "K2 Tb2 Mo4 O16\n1.0\n6.508429 -0.006568 3.527189\n-1.619311 6.303770 3.527189\n-0.031206 -0.040193 7.751475\nTb K Mo O\n2 2 4 16\ndirect\n0.770275 0.229725 0.750001 Tb\n0.229725 0.770275 0.250000 Tb\n0.195729 0.804271 0.750001 K\n0.804271 0.195729 0.250000 K\n0.692837 0.699080 0.758028 Mo\n0.307162 0.300920 0.241973 Mo\n0.300920 0.307163 0.741974 Mo\n0.699080 0.692837 0.258027 Mo\n0.198296 0.049861 0.309062 O\n0.801703 0.950139 0.690939 O\n0.365523 0.581545 0.472928 O\n0.634477 0.418456 0.527073 O\n0.418456 0.634477 0.027073 O\n0.581544 0.365523 0.972928 O\n0.073993 0.390318 0.374436 O\n0.774997 0.607680 0.062199 O\n0.609682 0.926007 0.125565 O\n0.390318 0.073993 0.874436 O\n0.049861 0.198297 0.809062 O\n0.225003 0.392320 0.937802 O\n0.392320 0.225003 0.437802 O\n0.607680 0.774997 0.562199 O\n0.926007 0.609682 0.625565 O\n0.950139 0.801703 0.190939 O\n",
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"density_atomic": 0.07504945963418239,
"volume": 319.78911130052757,
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"formula_full": "K2 Tb2 Mo4 O16",
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},
{
"id": "jvasp-119222",
"created_at": "2022-09-04T14:38:50.302248Z",
"updated_at": "2022-09-04T14:38:50.302273Z",
"structure_string": "Hg4 As4 O16\n1.0\n9.936800 0.000000 0.000000\n-0.000000 3.867694 2.893039\n-0.000000 -0.656017 8.482150\nHg As O\n4 4 16\ndirect\n0.996197 0.183559 0.756617 Hg\n0.503803 0.183559 0.256617 Hg\n0.003803 0.816440 0.243384 Hg\n0.496197 0.816439 0.743384 Hg\n0.805418 0.511420 -0.040247 As\n0.694582 0.511420 0.459753 As\n0.194582 0.488579 0.040247 As\n0.305418 0.488579 0.540247 As\n0.868021 0.461012 0.457211 O\n0.631979 0.461011 0.957211 O\n0.343627 0.823340 0.322119 O\n0.156373 0.823340 0.822119 O\n0.656373 0.176658 0.677882 O\n0.843627 0.176658 0.177882 O\n0.382017 0.419967 0.739317 O\n0.356776 0.153804 0.527554 O\n0.617983 0.580032 0.260684 O\n0.882017 0.580031 0.760684 O\n0.368021 0.538987 0.042790 O\n0.143224 0.153805 0.027554 O\n0.643224 0.846194 0.472446 O\n0.856776 0.846194 -0.027554 O\n0.117983 0.419967 0.239317 O\n0.131979 0.538986 0.542790 O\n",
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"density_atomic": 0.06959565266094926,
"volume": 344.8491260929954,
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"formula_full": "Hg4 As4 O16",
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"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-119539",
"created_at": "2022-09-04T14:38:50.240498Z",
"updated_at": "2022-09-04T14:38:50.240507Z",
"structure_string": "Li4 Mn2 P2 C2 O14\n1.0\n4.905683 -0.204918 -0.494624\n-0.307074 6.064731 -0.620597\n-0.285295 -0.712353 8.577930\nLi Mn P C O\n4 2 2 2 14\ndirect\n0.580798 0.972943 0.220265 Li\n0.718370 0.520034 0.233866 Li\n0.278645 0.535768 0.811806 Li\n0.645024 0.125833 0.888785 Li\n0.168996 0.230592 0.341076 Mn\n0.855155 0.785763 0.663734 Mn\n0.281333 0.751293 0.423497 P\n0.735881 0.263288 0.576602 P\n0.220402 0.251752 0.040874 C\n0.822679 0.741158 0.967404 C\n0.642667 0.769131 0.838328 O\n0.927928 0.479545 0.655057 O\n0.783189 0.093882 0.689591 O\n0.195969 0.842139 0.586922 O\n0.435625 0.310607 0.556765 O\n0.585109 0.706473 0.437012 O\n0.714969 0.729963 0.093126 O\n0.092541 0.533622 0.340459 O\n0.241515 0.924280 0.311269 O\n0.403273 0.256622 0.175144 O\n0.321764 0.275590 0.916221 O\n-0.033784 0.222286 0.054963 O\n0.819836 0.166343 0.410662 O\n0.071768 0.734906 0.950348 O\n",
"nsites": 24,
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"density_atomic": 0.09542790352674782,
"volume": 251.49876622064696,
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"formula_full": "Li4 Mn2 P2 C2 O14",
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},
{
"id": "jvasp-119137",
"created_at": "2022-09-04T14:38:50.250468Z",
"updated_at": "2022-09-04T14:38:50.250492Z",
"structure_string": "Sr2 Y2 Ga6 O14\n1.0\n7.973141 0.010787 0.000000\n-0.218658 7.970149 0.000000\n-0.000000 -0.000000 5.270879\nSr Y Ga O\n2 2 6 14\ndirect\n0.161836 0.838164 0.493082 Sr\n0.838164 0.161837 0.493082 Sr\n0.658994 0.658994 0.516600 Y\n0.341006 0.341006 0.516600 Y\n0.360075 0.639925 0.035157 Ga\n0.848636 0.848636 0.967084 Ga\n0.639924 0.360076 0.035157 Ga\n0.151364 0.151364 0.967084 Ga\n0.500000 0.000000 0.991563 Ga\n-0.000000 0.500000 0.991563 Ga\n0.836041 0.418408 0.207944 O\n0.345775 0.102005 0.778477 O\n0.102005 0.345775 0.778477 O\n0.581592 0.163959 0.207944 O\n0.897995 0.654225 0.778477 O\n0.418408 0.836042 0.207944 O\n0.500000 0.500000 0.221869 O\n0.623798 0.376202 0.689900 O\n0.839569 0.839570 0.309813 O\n0.376202 0.623798 0.689900 O\n0.654225 0.897996 0.778477 O\n0.000000 0.000000 0.826055 O\n0.160430 0.160431 0.309813 O\n0.163959 0.581592 0.207944 O\n",
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},
{
"id": "jvasp-120444",
"created_at": "2022-09-04T14:38:50.712278Z",
"updated_at": "2022-09-04T14:38:50.712307Z",
"structure_string": "Ti16 Co8\n1.0\n6.842233 -0.000000 3.950365\n2.280744 6.450919 3.950365\n-0.000000 -0.000000 7.900730\nTi Co\n16 8\ndirect\n0.125000 0.625000 0.625000 Ti\n0.436353 0.063647 0.063646 Ti\n0.063646 0.436353 0.436353 Ti\n0.063646 0.436353 0.063647 Ti\n0.436353 0.063647 0.436353 Ti\n0.436353 0.436353 0.063646 Ti\n0.813646 0.186353 0.186353 Ti\n0.186353 0.813647 0.813646 Ti\n0.063647 0.063647 0.436353 Ti\n0.813646 0.186353 0.813646 Ti\n0.186353 0.186353 0.813647 Ti\n0.813646 0.813647 0.186353 Ti\n0.624999 0.625000 0.625000 Ti\n0.624999 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.186353 0.813647 0.186353 Ti\n0.843415 0.843416 0.469754 Co\n0.780245 0.406584 0.406584 Co\n0.406584 0.780246 0.406584 Co\n0.406584 0.406584 0.780245 Co\n0.406584 0.406584 0.406584 Co\n0.469753 0.843416 0.843415 Co\n0.843415 0.469754 0.843415 Co\n0.843415 0.843416 0.843415 Co\n",
"nsites": 24,
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"elements": [
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},
{
"id": "jvasp-122065",
"created_at": "2022-09-04T14:38:54.900371Z",
"updated_at": "2022-09-04T14:38:54.900398Z",
"structure_string": "Pr12 Co4 Ge8\n1.0\n4.261941 -0.000000 0.000000\n0.000000 11.600100 0.000000\n-0.000000 -0.000000 12.008194\nPr Co Ge\n12 4 8\ndirect\n0.250000 0.054872 0.881181 Pr\n0.750000 0.202826 0.278096 Pr\n0.250000 0.702826 0.221904 Pr\n0.250000 0.797174 0.721904 Pr\n0.750000 0.627648 0.944755 Pr\n0.750000 0.872352 0.444755 Pr\n0.750000 0.297174 0.778096 Pr\n0.250000 0.127648 0.555245 Pr\n0.750000 0.554872 0.618819 Pr\n0.750000 0.945128 0.118819 Pr\n0.250000 0.445128 0.381181 Pr\n0.250000 0.372352 0.055245 Pr\n0.750000 0.634651 0.368248 Co\n0.750000 0.865349 0.868248 Co\n0.250000 0.365349 0.631751 Co\n0.250000 0.134651 0.131752 Co\n0.750000 0.506581 0.195868 Ge\n0.250000 0.814563 0.977623 Ge\n0.250000 0.685437 0.477623 Ge\n0.750000 0.185437 0.022377 Ge\n0.750000 0.314563 0.522376 Ge\n0.250000 0.493419 0.804131 Ge\n0.250000 0.006581 0.304132 Ge\n0.750000 0.993419 0.695868 Ge\n",
"nsites": 24,
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"elements": [
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],
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"density": 7.014319369666131,
"density_atomic": 0.040426335853698384,
"volume": 593.6724042182609,
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"formula_full": "Pr12 Co4 Ge8",
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"formula_anonymous": "AB2C3",
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"spacegroup": 62
},
{
"id": "jvasp-119038",
"created_at": "2022-09-04T14:38:50.054250Z",
"updated_at": "2022-09-04T14:38:50.054281Z",
"structure_string": "Li8 Nd8 Sn8\n1.0\n9.500928 -0.000000 0.000000\n-4.750464 8.228045 0.000000\n0.000000 -0.000000 7.674581\nLi Nd Sn\n8 8 8\ndirect\n0.166743 0.333485 0.285438 Li\n0.166743 0.833258 0.285438 Li\n0.666516 0.833258 0.285438 Li\n0.833258 0.666516 0.785438 Li\n0.833258 0.166742 0.785438 Li\n0.333485 0.166742 0.785438 Li\n0.333334 0.666667 0.678445 Li\n0.666667 0.333334 0.178445 Li\n0.000000 0.000000 -0.001295 Nd\n0.000000 0.000000 0.498705 Nd\n0.021516 0.510757 0.994990 Nd\n0.489243 0.510757 0.994990 Nd\n0.489244 0.978485 0.994990 Nd\n0.978485 0.489243 0.494990 Nd\n0.510758 0.489243 0.494990 Nd\n0.510757 0.021515 0.494990 Nd\n0.166700 0.333401 0.729850 Sn\n0.166701 0.833301 0.729850 Sn\n0.666600 0.833301 0.729850 Sn\n0.833301 0.666600 0.229850 Sn\n0.833300 0.166700 0.229850 Sn\n0.333401 0.166700 0.229850 Sn\n0.333334 0.666667 0.263001 Sn\n0.666667 0.333334 0.763001 Sn\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.9760379385902125,
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"volume": 599.9531795577583,
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"formula_full": "Li8 Nd8 Sn8",
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},
{
"id": "jvasp-121346",
"created_at": "2022-09-04T14:38:50.204053Z",
"updated_at": "2022-09-04T14:38:50.204082Z",
"structure_string": "Li2 Zr6 Mn1 Cl15\n1.0\n8.472628 -0.005770 -2.907234\n-4.322129 7.287294 -2.907234\n0.003289 0.005770 8.957534\nLi Zr Mn Cl\n2 6 1 15\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.760457 0.760456 0.000001 Zr\n-0.000000 0.230720 0.230721 Zr\n0.230721 0.000000 0.230721 Zr\n0.239543 0.239543 0.000000 Zr\n-0.000000 0.769279 0.769279 Zr\n0.769280 0.000000 0.769279 Zr\n0.000000 0.000000 0.000000 Mn\n0.753679 0.753678 0.507358 Cl\n0.252536 0.502949 0.250415 Cl\n0.002121 0.252536 0.749585 Cl\n0.753679 0.246321 0.000000 Cl\n0.252536 0.002121 0.749585 Cl\n0.502950 0.252536 0.250415 Cl\n0.500000 0.000000 0.500000 Cl\n0.747464 -0.002121 0.250415 Cl\n-0.002122 0.747464 0.250415 Cl\n0.246321 0.246321 0.492642 Cl\n0.497050 0.747464 0.749586 Cl\n-0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.246321 0.753678 0.000000 Cl\n0.747464 0.497050 0.749586 Cl\n",
"nsites": 24,
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],
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"density": 3.446312999745191,
"density_atomic": 0.043390081731681816,
"volume": 553.1217974746542,
"volume_molar": 13.87907217423575,
"formula_full": "Li2 Zr6 Mn1 Cl15",
"formula_reduced": "Li2Zr6MnCl15",
"formula_anonymous": "AB2C6D15",
"energy_above_hull": 1.6799993855783044,
"spacegroup": 139
},
{
"id": "jvasp-116827",
"created_at": "2022-09-04T14:38:50.180430Z",
"updated_at": "2022-09-04T14:38:50.180455Z",
"structure_string": "Co3 Sb1 P4 O16\n1.0\n5.759717 -0.000000 0.000000\n0.000000 4.735011 -0.027772\n-0.000000 -0.085290 9.732297\nCo Sb P O\n3 1 4 16\ndirect\n-0.000000 0.059961 0.268830 Co\n-0.000000 0.433582 0.776314 Co\n0.500000 0.586540 0.233897 Co\n0.500000 0.933681 0.714953 Sb\n0.500000 0.134938 0.406513 P\n0.500000 0.366426 0.917792 P\n-0.000000 0.619181 0.096114 P\n-0.000000 0.878614 0.573822 P\n0.792507 0.717833 0.653625 O\n0.500000 0.814729 0.404839 O\n0.500000 0.683961 0.882107 O\n0.207043 0.783579 0.170750 O\n0.792957 0.783579 0.170750 O\n-0.000000 0.671011 0.941286 O\n0.500000 0.328082 0.069165 O\n-0.000000 0.188368 0.610240 O\n0.293209 0.208351 0.838286 O\n-0.000000 0.299653 0.115762 O\n0.207493 0.717833 0.653625 O\n0.715274 0.274775 0.337381 O\n0.284727 0.274775 0.337381 O\n0.500000 0.225232 0.565513 O\n0.706792 0.208351 0.838286 O\n-0.000000 0.806959 0.422775 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-O-P-Sb",
"density": 4.244715597185834,
"density_atomic": 0.09042657339494502,
"volume": 265.40870784938573,
"volume_molar": 6.6597024899946575,
"formula_full": "Co3 Sb1 P4 O16",
"formula_reduced": "Co3Sb(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy_above_hull": 3.2204640333333336,
"spacegroup": 6
}
]
}