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{
"id": "jvasp-34322",
"created_at": "2022-09-04T14:36:36.156152Z",
"updated_at": "2022-09-04T14:36:36.156178Z",
"structure_string": "Li4 Be2 Si2 O8\n1.0\n4.898332 0.002455 0.000000\n-0.050152 4.898076 -0.000000\n0.000000 -0.000000 6.108301\nLi Be Si O\n4 2 2 8\ndirect\n0.681546 0.681548 0.000000 Li\n0.803595 0.196406 0.750000 Li\n0.318454 0.318454 0.500000 Li\n0.196405 0.803596 0.250000 Li\n0.679951 0.679952 0.500000 Be\n0.320049 0.320049 0.000000 Be\n0.179482 0.820519 0.750000 Si\n0.820518 0.179483 0.250000 Si\n0.715795 0.343803 0.468415 O\n0.656198 0.284206 0.031585 O\n0.154502 0.219821 0.220311 O\n0.845498 0.780180 0.720311 O\n0.780179 0.845499 0.279689 O\n0.284205 0.656199 0.968415 O\n0.219821 0.154503 0.779689 O\n0.343802 0.715796 0.531585 O\n",
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{
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"structure_string": "H8 C8\n1.0\n5.843971 0.000000 0.000000\n0.000000 5.843971 -0.000000\n0.000000 0.000000 5.843971\nH C\n8 8\ndirect\n0.165307 0.165307 0.165307 H\n0.834693 0.834693 0.834693 H\n0.334693 0.834693 0.665307 H\n0.665307 0.165307 0.334693 H\n0.834693 0.665307 0.334693 H\n0.165307 0.334693 0.665307 H\n0.665307 0.334693 0.834693 H\n0.334693 0.665307 0.165307 H\n0.059596 0.059596 0.059596 C\n0.940404 0.940404 0.940404 C\n0.440404 0.940404 0.559596 C\n0.559596 0.059596 0.440404 C\n0.940404 0.559596 0.440404 C\n0.059596 0.440404 0.559596 C\n0.559596 0.440404 0.940404 C\n0.440404 0.559596 0.059596 C\n",
"nsites": 16,
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"spacegroup": 205
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{
"id": "jvasp-86452",
"created_at": "2022-09-04T14:36:21.816018Z",
"updated_at": "2022-09-04T14:36:21.816043Z",
"structure_string": "Cu4 S2 O10\n1.0\n5.380156 0.025476 -1.789304\n-2.544413 4.965547 -1.008787\n-0.007170 -0.012812 7.257181\nCu S O\n4 2 10\ndirect\n0.143920 0.078652 0.222572 Cu\n0.856082 0.921350 0.777429 Cu\n0.500001 0.000000 0.000000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.722067 0.591430 0.313495 S\n0.277935 0.408572 0.686506 S\n0.420288 0.711908 0.749094 O\n0.962815 0.671196 0.250908 O\n0.579714 0.288094 0.250907 O\n0.037187 0.328806 0.749093 O\n0.868546 0.148879 0.017423 O\n0.131456 0.851123 0.982578 O\n0.472891 0.309949 0.782839 O\n0.527111 0.690053 0.217162 O\n0.844554 0.695548 0.540100 O\n0.155448 0.304454 0.459901 O\n",
"nsites": 16,
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"O"
],
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"density_atomic": 0.082407258074072,
"volume": 194.15765521064122,
"volume_molar": 7.307779558187681,
"formula_full": "Cu4 S2 O10",
"formula_reduced": "Cu2SO5",
"formula_anonymous": "AB2C5",
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"spacegroup": 12
},
{
"id": "jvasp-12884",
"created_at": "2022-09-04T14:36:34.992399Z",
"updated_at": "2022-09-04T14:36:34.992423Z",
"structure_string": "Tl4 Sb4 S8\n1.0\n6.178250 -0.010198 -0.006297\n-1.654221 6.244008 -0.074434\n-1.450645 -2.912623 11.460346\nTl Sb S\n4 4 8\ndirect\n0.897548 0.717893 0.081087 Tl\n0.102451 0.282108 0.918914 Tl\n0.432048 0.694915 0.334164 Tl\n0.567951 0.305086 0.665836 Tl\n0.603164 0.216318 0.160125 Sb\n0.043811 0.213799 0.409704 Sb\n0.396836 0.783682 0.839876 Sb\n0.956188 0.786201 0.590296 Sb\n0.021345 0.190852 0.639684 S\n0.978654 0.809149 0.360317 S\n0.362471 0.777058 0.614906 S\n0.637529 0.222942 0.385095 S\n-0.012703 0.779419 0.824060 S\n0.417587 0.816197 0.094326 S\n0.582413 0.183804 0.905674 S\n0.012703 0.220582 0.175941 S\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.885004462097675,
"density_atomic": 0.036323597085660436,
"volume": 440.48500929761616,
"volume_molar": 16.57914205412596,
"formula_full": "Tl4 Sb4 S8",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-51020",
"created_at": "2022-09-04T14:36:36.307930Z",
"updated_at": "2022-09-04T14:36:36.307962Z",
"structure_string": "Sr2 H8 O6\n1.0\n0.000000 3.678891 -0.005700\n6.658348 0.000000 0.000000\n0.000000 -0.009845 -6.161913\nSr H O\n2 8 6\ndirect\n0.999957 0.750852 0.370886 Sr\n0.000044 0.250852 0.629113 Sr\n0.789079 0.828319 0.878752 H\n0.210698 0.828369 0.878838 H\n0.210922 0.328319 0.121247 H\n0.789303 0.328369 0.121161 H\n0.499681 0.596848 0.031435 H\n0.500320 0.096848 0.968565 H\n0.500009 0.601601 0.706157 H\n0.499992 0.101601 0.293843 H\n0.999907 0.876514 0.785785 O\n0.000094 0.376514 0.214214 O\n0.499895 0.741740 0.057655 O\n0.500106 0.241740 0.942345 O\n0.499994 0.535360 0.564538 O\n0.500007 0.035360 0.435461 O\n",
"nsites": 16,
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"elements": [
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"H",
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"density_atomic": 0.1060034340905098,
"volume": 150.9385062595103,
"volume_molar": 5.681080817493201,
"formula_full": "Sr2 H8 O6",
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"formula_anonymous": "AB3C4",
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"spacegroup": 26
},
{
"id": "jvasp-52479",
"created_at": "2022-09-04T14:36:17.699861Z",
"updated_at": "2022-09-04T14:36:17.699883Z",
"structure_string": "Li6 Sb2 S8\n1.0\n0.000000 6.366235 0.005239\n7.456920 0.000000 0.000000\n0.000000 -2.131222 -6.071646\nLi Sb S\n6 2 8\ndirect\n0.250000 0.612834 -0.000000 Li\n0.750000 0.387166 -0.000000 Li\n0.250000 0.382782 0.500000 Li\n0.250000 0.852354 0.500000 Li\n0.750001 0.617218 0.500000 Li\n0.750001 0.147646 0.500000 Li\n0.250000 0.139519 -0.000000 Sb\n0.750000 0.860481 -0.000000 Sb\n0.018670 0.366207 0.746364 S\n0.499601 0.112489 0.761910 S\n0.518670 0.633793 0.746364 S\n-0.000399 0.887511 0.761910 S\n0.000400 0.112489 0.238091 S\n0.481331 0.366207 0.253637 S\n0.500400 0.887511 0.238091 S\n0.981331 0.633793 0.253637 S\n",
"nsites": 16,
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"elements": [
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"S"
],
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"density_atomic": 0.05552606010367087,
"volume": 288.1529856454236,
"volume_molar": 10.845611499818752,
"formula_full": "Li6 Sb2 S8",
"formula_reduced": "Li3SbS4",
"formula_anonymous": "AB3C4",
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"spacegroup": 13
},
{
"id": "jvasp-86857",
"created_at": "2022-09-04T14:36:17.157573Z",
"updated_at": "2022-09-04T14:36:17.157595Z",
"structure_string": "Bi8 Pd8\n1.0\n5.746006 0.027554 0.000000\n-1.049671 5.649384 -0.000000\n-0.000000 -0.000000 10.837805\nBi Pd\n8 8\ndirect\n0.849429 0.394548 0.279323 Bi\n0.122359 0.122359 0.993466 Bi\n0.394549 0.849427 0.279323 Bi\n0.605452 0.150571 0.779323 Bi\n0.365491 0.365491 0.497519 Bi\n0.634509 0.634508 0.997519 Bi\n0.150572 0.605451 0.779323 Bi\n0.877642 0.877640 0.493466 Bi\n0.087325 0.087325 0.722304 Pd\n0.327652 0.327651 0.228793 Pd\n0.623676 0.132698 0.055636 Pd\n0.672349 0.672347 0.728793 Pd\n0.867302 0.376323 0.555636 Pd\n0.376325 0.867301 0.555636 Pd\n0.132698 0.623675 0.055636 Pd\n0.912676 0.912674 0.222304 Pd\n",
"nsites": 16,
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"elements": [
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],
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"volume": 352.1237199804079,
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"formula_full": "Bi8 Pd8",
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"formula_anonymous": "AB",
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"spacegroup": 36
},
{
"id": "jvasp-85532",
"created_at": "2022-09-04T14:36:17.402604Z",
"updated_at": "2022-09-04T14:36:17.402632Z",
"structure_string": "Fe3 Pb4 Cl1 O8\n1.0\n3.925689 0.000022 -0.000217\n0.000029 3.925761 0.000080\n0.000784 -0.000849 15.108706\nFe Pb Cl O\n3 4 1 8\ndirect\n0.500062 0.500013 0.871737 Fe\n0.499969 0.499933 0.366124 Fe\n0.499983 0.500032 0.618931 Fe\n0.000283 0.999704 0.736160 Pb\n0.999942 0.999949 0.242723 Pb\n0.000165 0.999638 0.501675 Pb\n0.000043 0.000060 -0.004852 Pb\n0.499973 0.500030 0.118989 Cl\n0.499867 0.000080 0.618931 O\n0.499908 0.500161 0.747057 O\n0.000036 0.500065 0.900228 O\n0.499902 0.500136 0.490807 O\n0.499936 0.999960 0.337667 O\n-0.000049 0.500204 0.618931 O\n0.999952 0.499981 0.337666 O\n0.500025 0.000048 0.900228 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Cl-Fe-O-Pb",
"density": 8.271016583192743,
"density_atomic": 0.06871522347900048,
"volume": 232.84505514108724,
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"formula_full": "Fe3 Pb4 Cl1 O8",
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"formula_anonymous": "AB3C4D8",
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"spacegroup": 123
},
{
"id": "jvasp-99327",
"created_at": "2022-09-04T14:36:35.006687Z",
"updated_at": "2022-09-04T14:36:35.006717Z",
"structure_string": "Si4 Cl8 O4\n1.0\n5.832820 0.001810 0.892507\n2.136133 7.574181 1.717647\n-0.023938 -0.020163 8.077636\nSi Cl O\n4 8 4\ndirect\n0.115505 0.687909 0.115006 Si\n0.884494 0.312091 0.884996 Si\n0.978296 0.677782 0.744084 Si\n0.021703 0.322219 0.255917 Si\n0.729559 0.331450 0.426007 Cl\n0.270441 0.668550 0.573994 Cl\n0.707436 0.889520 0.665109 Cl\n0.292564 0.110480 0.334892 Cl\n0.120955 0.110751 0.783645 Cl\n0.879044 0.889249 0.216356 Cl\n0.549848 0.283184 0.903285 Cl\n0.450151 0.716817 0.096716 Cl\n0.954785 0.309263 0.072090 O\n0.045214 0.690738 0.927912 O\n0.894603 0.498402 0.761915 O\n0.105396 0.501599 0.238086 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.04479852386421474,
"volume": 357.15462519471254,
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"formula_full": "Si4 Cl8 O4",
"formula_reduced": "SiCl2O",
"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-34831",
"created_at": "2022-09-04T14:36:39.030777Z",
"updated_at": "2022-09-04T14:36:39.030809Z",
"structure_string": "Li2 Cu2 P2 O8 F2\n1.0\n5.194281 -0.015262 -0.012167\n-0.742099 5.135879 0.000317\n-2.350799 -2.124288 6.430416\nLi Cu P O F\n2 2 2 8 2\ndirect\n0.432169 0.075784 0.803086 Li\n0.567830 0.924216 0.196915 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.879273 0.543654 0.238063 P\n0.120726 0.456346 0.761938 P\n0.175460 0.310862 0.930751 O\n0.328928 0.355405 0.660230 O\n0.671072 0.644595 0.339770 O\n0.816314 0.353997 0.600122 O\n0.824540 0.689138 0.069249 O\n0.183685 0.646003 0.399878 O\n0.219258 0.772065 0.867949 O\n0.780742 0.227935 0.132052 O\n0.684693 0.895335 0.742497 F\n0.315307 0.104665 0.257504 F\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.09339788639954891,
"volume": 171.3100865211579,
"volume_molar": 6.447834091488697,
"formula_full": "Li2 Cu2 P2 O8 F2",
"formula_reduced": "LiCuPO4F",
"formula_anonymous": "ABCDE4",
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"spacegroup": 2
},
{
"id": "jvasp-85473",
"created_at": "2022-09-04T14:36:17.318694Z",
"updated_at": "2022-09-04T14:36:17.318709Z",
"structure_string": "Cu4 As2 Cl2 O8\n1.0\n4.883220 0.000000 -0.089361\n0.000000 6.785073 0.000000\n0.004808 0.000000 6.716592\nCu As Cl O\n4 2 2 8\ndirect\n0.345832 0.250000 0.266011 Cu\n0.654168 0.750000 0.733988 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.498077 0.750000 0.239154 As\n0.501923 0.250000 0.760846 As\n0.821559 0.250000 0.261664 Cl\n0.178441 0.750000 0.738336 Cl\n0.286562 0.546368 0.206660 O\n0.713439 0.046368 0.793340 O\n0.750857 0.750000 0.049388 O\n0.286562 0.953631 0.206660 O\n0.307202 0.250000 0.551587 O\n0.692799 0.750000 0.448412 O\n0.713439 0.453632 0.793340 O\n0.249143 0.250000 0.950612 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "As-Cl-Cu-O",
"density": 4.498827761929225,
"density_atomic": 0.07189596389009688,
"volume": 222.54378596910192,
"volume_molar": 8.37618752730778,
"formula_full": "Cu4 As2 Cl2 O8",
"formula_reduced": "Cu2AsClO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 11
},
{
"id": "jvasp-60706",
"created_at": "2022-09-04T14:36:21.801213Z",
"updated_at": "2022-09-04T14:36:21.801234Z",
"structure_string": "Cu4 Hg4 Se4 Br4\n1.0\n4.328943 0.000000 0.000000\n0.000000 9.806193 0.000000\n0.000000 -0.000000 10.036397\nCu Hg Se Br\n4 4 4 4\ndirect\n0.000000 0.216396 0.107811 Cu\n0.000000 0.216396 0.392189 Cu\n0.000000 0.783603 0.607811 Cu\n0.000000 0.783603 0.892189 Cu\n0.500000 0.784143 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.215857 0.750000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.759412 0.503833 Se\n0.500000 0.240587 0.496167 Se\n0.500000 0.759412 -0.003833 Se\n0.500000 0.240587 0.003833 Se\n0.000000 0.987624 0.750000 Br\n0.000000 0.012375 0.250000 Br\n0.000000 0.553478 0.750000 Br\n0.000000 0.446522 0.250000 Br\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Br-Cu-Hg-Se",
"density": 6.594613089476127,
"density_atomic": 0.03755431517379472,
"volume": 426.0495744884399,
"volume_molar": 16.03581567692181,
"formula_full": "Cu4 Hg4 Se4 Br4",
"formula_reduced": "CuHgSeBr",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.0,
"spacegroup": 51
}
]
}