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{
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"results": [
{
"id": "jvasp-46782",
"created_at": "2022-09-04T14:38:04.924838Z",
"updated_at": "2022-09-04T14:38:04.924864Z",
"structure_string": "Mn4 O4 F8\n1.0\n0.000000 5.661465 -0.296244\n4.872729 0.000000 0.000000\n0.000000 -1.912220 -7.144620\nMn O F\n4 4 8\ndirect\n0.393135 0.996410 0.689613 Mn\n0.893135 0.503590 0.689613 Mn\n0.106866 0.496410 0.310386 Mn\n0.606866 0.003590 0.310386 Mn\n-0.002548 0.396643 0.939518 O\n0.497453 0.103358 0.939518 O\n0.502548 0.896643 0.060482 O\n0.002548 0.603358 0.060482 O\n0.096109 0.835527 0.732932 F\n0.596109 0.664473 0.732932 F\n0.181846 0.337414 0.585666 F\n0.681846 0.162586 0.585666 F\n0.318155 0.837414 0.414333 F\n0.818155 0.662586 0.414333 F\n0.403892 0.335527 0.267068 F\n0.903892 0.164473 0.267068 F\n",
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{
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"updated_at": "2022-09-04T14:38:06.315553Z",
"structure_string": "Ca2 Ti3 O8\n1.0\n4.845335 -0.011687 -1.535062\n-0.894743 5.317786 -2.864692\n-0.040130 -0.082863 6.366546\nCa Ti O\n2 3 8\ndirect\n0.661873 0.725511 0.451020 Ca\n0.338126 0.274491 0.548981 Ca\n0.500000 1.000000 0.000001 Ti\n0.999998 0.733976 0.000000 Ti\n0.999998 0.266024 -0.000000 Ti\n0.047898 0.395640 0.791280 O\n0.952102 0.604360 0.208722 O\n0.093983 0.899987 0.799974 O\n0.906017 0.100013 0.200027 O\n0.394094 0.324806 0.208577 O\n0.394095 0.883770 0.208578 O\n0.605906 0.116230 0.791424 O\n0.605906 0.675194 0.791424 O\n",
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"O"
],
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"density_atomic": 0.08005723109687873,
"volume": 162.3838324394265,
"volume_molar": 7.5222945853729275,
"formula_full": "Ca2 Ti3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
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{
"id": "jvasp-59199",
"created_at": "2022-09-04T14:38:10.121049Z",
"updated_at": "2022-09-04T14:38:10.121076Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.058602 0.000000 0.000000\n0.000000 6.799233 0.000000\n0.000000 0.000000 10.168468\nLi Mn P O\n4 4 4 16\ndirect\n0.317513 0.787135 0.846766 Li\n0.817513 0.287135 0.653235 Li\n0.182486 0.787135 0.346765 Li\n0.682486 0.287135 0.153235 Li\n0.316843 0.286577 0.844908 Mn\n0.816843 0.786576 0.655092 Mn\n0.183156 0.286577 0.344908 Mn\n0.683156 0.786576 0.155092 Mn\n0.820008 0.036800 0.907305 P\n0.320008 0.536800 0.592696 P\n0.679991 0.036800 0.407305 P\n0.179991 0.536800 0.092695 P\n0.375899 0.029612 0.386097 O\n0.247972 0.543492 0.444728 O\n0.752028 0.043493 0.555273 O\n0.786934 0.224606 0.337886 O\n0.195251 0.349951 0.655260 O\n0.213066 0.724606 0.662114 O\n0.713066 0.224606 0.837886 O\n0.875898 0.529612 0.113904 O\n0.747972 0.043493 0.055273 O\n0.252028 0.543492 0.944728 O\n0.286934 0.724606 0.162114 O\n0.304748 0.349951 0.155260 O\n0.804748 0.849951 0.344740 O\n0.124101 0.029612 0.886097 O\n0.695251 0.849951 0.844740 O\n0.624101 0.529612 0.613904 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"P",
"O"
],
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"density": 2.9788509750931653,
"density_atomic": 0.08005935181852321,
"volume": 349.74052829542995,
"volume_molar": 7.522095324542294,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-48324",
"created_at": "2022-09-04T14:36:02.044531Z",
"updated_at": "2022-09-04T14:36:02.044553Z",
"structure_string": "Li4 Mn7 O2 F14\n1.0\n0.000000 -4.492220 -4.492220\n-4.294634 -0.199834 -4.292386\n8.965707 4.468017 -4.468017\nLi Mn O F\n4 7 2 14\ndirect\n0.634722 0.730557 0.100697 Li\n0.973617 0.052764 0.015518 Li\n0.151383 0.697236 0.609483 Li\n0.490278 0.019444 0.524304 Li\n0.562500 0.375001 0.812501 Mn\n0.847892 0.304215 0.546912 Mn\n0.562500 0.875001 0.812501 Mn\n0.062500 0.375001 0.812501 Mn\n0.562500 0.375000 0.312500 Mn\n0.277107 0.445786 0.078088 Mn\n0.062500 0.375000 0.312500 Mn\n0.424495 0.151008 0.721860 O\n0.700504 0.598993 0.903141 O\n0.194647 0.139876 0.439081 F\n0.169172 0.661657 0.948894 F\n0.955828 0.088344 0.676107 F\n0.939133 0.596085 0.669632 F\n0.464782 0.596085 0.669632 F\n0.665479 0.139876 0.439081 F\n0.930353 0.610125 0.185919 F\n0.198841 0.602318 0.426008 F\n0.426588 0.146827 0.184515 F\n0.698412 0.603174 0.440486 F\n0.459521 0.610125 0.185919 F\n0.185867 0.153916 0.955369 F\n0.926158 0.147682 0.198992 F\n0.660218 0.153916 0.955369 F\n",
"nsites": 27,
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"elements": [
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],
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"density": 3.497597459501257,
"density_atomic": 0.08006423230097144,
"volume": 337.2292373766057,
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"formula_full": "Li4 Mn7 O2 F14",
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{
"id": "jvasp-68265",
"created_at": "2022-09-04T14:35:50.895870Z",
"updated_at": "2022-09-04T14:35:50.895901Z",
"structure_string": "Mn1 Be1 Re2\n1.0\n-1.719743 1.719743 4.223094\n1.719743 -1.719743 4.223094\n1.719743 1.719743 -4.223094\nMn Be Re\n1 1 2\ndirect\n0.749999 0.250000 0.499999 Mn\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Re\n0.250000 0.749999 0.499999 Re\n",
"nsites": 4,
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"elements": [
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"Be",
"Re"
],
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"density": 14.503753068004695,
"density_atomic": 0.0800648973033165,
"volume": 49.959472062350464,
"volume_molar": 7.52157432636905,
"formula_full": "Mn1 Be1 Re2",
"formula_reduced": "MnBeRe2",
"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-8421",
"created_at": "2022-09-04T14:36:53.671400Z",
"updated_at": "2022-09-04T14:36:53.671411Z",
"structure_string": "Ba1 Y1 Cu1 Ni1 O5\n1.0\n3.870163 0.000000 0.000000\n0.000000 3.870163 0.000000\n0.000000 -0.000000 7.504831\nBa Y Cu Ni O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.968253 Ba\n0.000000 0.000000 0.463324 Y\n0.500000 0.500000 0.237700 Cu\n0.500000 0.500000 0.700494 Ni\n0.000000 0.500000 0.654007 O\n0.500000 0.000000 0.654007 O\n0.000000 0.500000 0.277394 O\n0.500000 0.000000 0.277394 O\n0.500000 0.500000 0.955343 O\n",
"nsites": 9,
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"elements": [
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"Y",
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"O"
],
"chemical_system": "Ba-Cu-Ni-O-Y",
"density": 6.329498869736851,
"density_atomic": 0.08006506845541381,
"volume": 112.40857184818208,
"volume_molar": 7.521558247781398,
"formula_full": "Ba1 Y1 Cu1 Ni1 O5",
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"formula_anonymous": "ABCDE5",
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"spacegroup": 99
},
{
"id": "jvasp-71038",
"created_at": "2022-09-04T14:36:06.583623Z",
"updated_at": "2022-09-04T14:36:06.583646Z",
"structure_string": "Ta1 Be2 Pt1\n1.0\n4.267915 0.000000 0.000000\n0.000000 4.267915 0.000000\n-0.000000 0.000000 2.742576\nTa Be Pt\n1 2 1\ndirect\n0.000000 0.000000 0.500001 Ta\n0.500001 0.000000 0.000000 Be\n0.000000 0.500001 0.000000 Be\n0.500001 0.500001 0.500001 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 13.098365861672514,
"density_atomic": 0.08006999424399922,
"volume": 49.95629183899656,
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"formula_full": "Ta1 Be2 Pt1",
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"spacegroup": 123
},
{
"id": "jvasp-111672",
"created_at": "2022-09-04T14:38:37.909238Z",
"updated_at": "2022-09-04T14:38:37.909260Z",
"structure_string": "Pr4 Mg2 Ir2 O12\n1.0\n5.728567 0.000000 0.000000\n0.000000 4.519007 3.179031\n0.000000 -0.011216 9.640763\nPr Mg Ir O\n4 2 2 12\ndirect\n0.556799 0.235303 0.750618 Pr\n0.943202 0.235304 0.250618 Pr\n0.443202 0.764696 0.249381 Pr\n0.056798 0.764696 0.749381 Pr\n0.500000 -0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 -0.000000 Ir\n0.206941 0.253088 0.047764 O\n0.293059 0.253088 0.547764 O\n0.476187 0.659072 0.750960 O\n0.023813 0.659072 0.250960 O\n0.523813 0.340928 0.249040 O\n0.704353 0.156131 0.047469 O\n0.295648 0.843868 0.952531 O\n0.204353 0.843869 0.452531 O\n0.706941 0.746912 0.452236 O\n0.795648 0.156131 0.547469 O\n0.976188 0.340928 0.749040 O\n0.793059 0.746912 0.952236 O\n",
"nsites": 20,
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"elements": [
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"Mg",
"Ir",
"O"
],
"chemical_system": "Ir-Mg-O-Pr",
"density": 7.902304134255049,
"density_atomic": 0.08007082189897614,
"volume": 249.77887731980104,
"volume_molar": 7.521017790473067,
"formula_full": "Pr4 Mg2 Ir2 O12",
"formula_reduced": "Pr2MgIrO6",
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"spacegroup": 14
},
{
"id": "jvasp-50527",
"created_at": "2022-09-04T14:37:08.464972Z",
"updated_at": "2022-09-04T14:37:08.464995Z",
"structure_string": "Li12 Bi4 O12\n1.0\n-4.438181 4.438181 4.438181\n4.438181 -4.438181 4.438181\n4.438181 4.438181 -4.438181\nLi Bi O\n12 4 12\ndirect\n0.706289 0.462457 0.000000 Li\n0.706289 0.000000 0.462457 Li\n0.756168 0.293711 0.293711 Li\n0.537543 0.537543 0.243832 Li\n0.537543 0.243832 0.537543 Li\n0.462457 0.706289 0.000000 Li\n0.462457 0.000000 0.706289 Li\n0.293711 0.293711 0.756168 Li\n0.293711 0.756168 0.293711 Li\n0.243832 0.537543 0.537543 Li\n0.000000 0.706289 0.462457 Li\n0.000000 0.462457 0.706289 Li\n0.718432 0.718432 0.718432 Bi\n0.000000 0.000000 0.281568 Bi\n0.000000 0.281568 0.000000 Bi\n0.281568 0.000000 0.000000 Bi\n0.503384 0.245912 0.000000 O\n0.503384 0.000000 0.245912 O\n0.754088 0.257472 0.754088 O\n0.754088 0.754088 0.257472 O\n0.245912 0.503384 0.000000 O\n0.245912 0.000000 0.503384 O\n0.742527 0.496615 0.496615 O\n0.000000 0.503384 0.245912 O\n0.000000 0.245912 0.503384 O\n0.496615 0.742527 0.496615 O\n0.496615 0.496615 0.742527 O\n0.257472 0.754088 0.754088 O\n",
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"elements": [
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],
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"density": 5.276777845825671,
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"volume": 349.68340380591155,
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"formula_full": "Li12 Bi4 O12",
"formula_reduced": "Li3BiO3",
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"spacegroup": 217
},
{
"id": "jvasp-116683",
"created_at": "2022-09-04T14:38:43.005889Z",
"updated_at": "2022-09-04T14:38:43.005913Z",
"structure_string": "Li4 Si1 Ge3 O10\n1.0\n4.715177 -0.013315 1.514440\n0.010538 5.971640 0.046782\n-0.008883 -0.003890 7.980419\nLi Si Ge O\n4 1 3 10\ndirect\n0.633006 0.651663 0.885818 Li\n0.521284 0.348577 0.111600 Li\n0.132092 0.353987 0.880073 Li\n0.022858 0.650415 0.106786 Li\n0.211005 0.841924 0.712605 Si\n0.930874 0.160647 0.287599 Ge\n0.710988 0.157052 0.710048 Ge\n0.427054 0.835173 0.296427 Ge\n0.395274 0.655507 0.136852 O\n0.529086 0.342056 0.867262 O\n0.900613 0.339822 0.125619 O\n0.035921 0.668813 0.858556 O\n0.530164 0.889733 0.736136 O\n0.054643 0.094888 0.733576 O\n0.298143 0.113117 0.268837 O\n0.247020 0.747090 0.513859 O\n0.797759 0.881788 0.270277 O\n0.746231 0.267742 0.498066 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ge-Li-O-Si",
"density": 3.204245925855595,
"density_atomic": 0.08007487029980444,
"volume": 224.7896241680701,
"volume_molar": 7.520637545153423,
"formula_full": "Li4 Si1 Ge3 O10",
"formula_reduced": "Li4SiGe3O10",
"formula_anonymous": "AB3C4D10",
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"spacegroup": 1
},
{
"id": "jvasp-85698",
"created_at": "2022-09-04T14:35:43.247497Z",
"updated_at": "2022-09-04T14:35:43.247524Z",
"structure_string": "Ca2 Si2 Sn2 O10\n1.0\n6.647830 -0.064934 -2.809800\n-0.044925 4.526417 3.397631\n0.028845 -4.466036 3.295044\nCa Si Sn O\n2 2 2 10\ndirect\n0.781296 0.829742 0.151371 Ca\n0.218702 0.170257 0.848628 Ca\n0.252088 0.822539 0.187002 Si\n0.747910 0.177460 0.812997 Si\n0.499999 0.499999 0.499999 Sn\n-0.000001 0.499999 0.499999 Sn\n0.248907 0.414866 0.595601 O\n0.751091 0.585133 0.404398 O\n0.073138 0.750976 0.903986 O\n0.926861 0.249023 0.096013 O\n0.403970 0.112210 0.230449 O\n0.596029 0.887789 0.769549 O\n0.627682 0.390749 0.818408 O\n0.372316 0.609250 0.181590 O\n0.865726 0.166911 0.585713 O\n0.134272 0.833088 0.414285 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.435667272930746,
"density_atomic": 0.08007543041691145,
"volume": 199.81160159484944,
"volume_molar": 7.5205849392826485,
"formula_full": "Ca2 Si2 Sn2 O10",
"formula_reduced": "CaSiSnO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 1.8724222775,
"spacegroup": 2
},
{
"id": "jvasp-97314",
"created_at": "2022-09-04T14:35:46.291505Z",
"updated_at": "2022-09-04T14:35:46.291532Z",
"structure_string": "Li2 Sc2 P4 O14\n1.0\n4.932943 -0.045526 0.000000\n-2.424768 6.673342 0.000000\n0.000000 0.000000 8.373817\nLi Sc P O\n2 2 4 14\ndirect\n0.813368 0.334109 0.358166 Li\n0.186630 0.665891 0.858167 Li\n0.779280 0.265577 0.000628 Sc\n0.220719 0.734423 0.500628 Sc\n0.593497 0.469178 0.679260 P\n0.193074 0.074637 0.786210 P\n0.806925 0.925362 0.286210 P\n0.406501 0.530821 0.179260 P\n0.388037 0.236136 0.656509 O\n0.925528 0.125550 0.821443 O\n0.373508 0.082012 0.936077 O\n0.242262 0.514330 0.337249 O\n0.626490 0.917987 0.436077 O\n0.757737 0.485670 0.837249 O\n0.074471 0.874449 0.321443 O\n0.128351 0.872685 0.701712 O\n0.871647 0.127314 0.201712 O\n0.397650 0.594839 0.680935 O\n0.203916 0.491286 0.034813 O\n0.796083 0.508713 0.534813 O\n0.611962 0.763863 0.156509 O\n0.602349 0.405160 0.180935 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.08007713537993233,
"volume": 274.73510254355693,
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}
]
}