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{
"id": "jvasp-109369",
"created_at": "2022-09-04T14:38:28.462701Z",
"updated_at": "2022-09-04T14:38:28.462729Z",
"structure_string": "Sb3 Au1\n1.0\n3.074132 -0.000000 0.000000\n0.000000 3.074132 0.000000\n-0.000000 -0.000000 11.779252\nSb Au\n3 1\ndirect\n0.000000 0.000000 0.231919 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.768081 Sb\n0.000000 0.000000 0.000000 Au\n",
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"volume": 111.31731856424477,
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{
"id": "jvasp-18539",
"created_at": "2022-09-04T14:36:58.056898Z",
"updated_at": "2022-09-04T14:36:58.056923Z",
"structure_string": "Sb3 Au1\n1.0\n4.880925 0.000000 -1.725667\n-2.440462 4.227005 -1.725667\n0.000000 0.000000 5.177002\nSb Au\n3 1\ndirect\n0.499999 0.499999 -0.000001 Sb\n-0.000000 0.499999 0.499999 Sb\n0.500000 -0.000000 0.499999 Sb\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "jvasp-39188",
"created_at": "2022-09-04T14:37:47.809871Z",
"updated_at": "2022-09-04T14:37:47.809893Z",
"structure_string": "Sb3 Mo1\n1.0\n-0.000000 3.569732 3.569732\n3.569732 -0.000000 3.569732\n3.569732 3.569732 -0.000000\nSb Mo\n3 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.250001 0.250001 0.250001 Sb\n0.750001 0.750001 0.750001 Mo\n",
"nsites": 4,
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"elements": [
"Sb",
"Mo"
],
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"density_atomic": 0.04396662796062872,
"volume": 90.9780937392316,
"volume_molar": 13.697072164353186,
"formula_full": "Sb3 Mo1",
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"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-52330",
"created_at": "2022-09-04T14:37:08.059161Z",
"updated_at": "2022-09-04T14:37:08.059194Z",
"structure_string": "Sb3 O7 F1\n1.0\n3.240422 5.485899 0.000000\n-3.240422 5.485899 0.000000\n0.000000 0.000000 3.828571\nSb O F\n3 7 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.304516 0.304516 0.000000 Sb\n0.695484 0.695484 0.000000 Sb\n0.043415 0.662912 0.000000 O\n0.337088 0.956586 0.000000 O\n0.000000 0.000000 0.500000 O\n0.321799 0.321799 0.500000 O\n0.678201 0.678201 0.500000 O\n0.662912 0.043415 0.000000 O\n0.956586 0.337088 0.000000 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 11,
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"elements": [
"Sb",
"O",
"F"
],
"chemical_system": "F-O-Sb",
"density": 6.0541714747607145,
"density_atomic": 0.08081213942224877,
"volume": 136.11816341755627,
"volume_molar": 7.452024909938241,
"formula_full": "Sb3 O7 F1",
"formula_reduced": "Sb3O7F",
"formula_anonymous": "AB3C7",
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"spacegroup": 65
},
{
"id": "jvasp-25208",
"created_at": "2022-09-04T14:38:30.964608Z",
"updated_at": "2022-09-04T14:38:30.964623Z",
"structure_string": "Sb4\n1.0\n3.881770 -0.000000 1.332429\n1.940885 5.778871 0.666215\n0.064720 -0.000000 6.132049\nSb\n4\ndirect\n0.652164 0.195673 0.500000 Sb\n0.152165 0.500000 0.195673 Sb\n0.347837 0.804327 0.500001 Sb\n0.847836 0.500000 0.804328 Sb\n",
"nsites": 4,
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"elements": [
"Sb"
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"density": 5.9008087845773725,
"density_atomic": 0.029184872791433777,
"volume": 137.05730460384476,
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"formula_full": "Sb4",
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"spacegroup": 140
},
{
"id": "jvasp-25215",
"created_at": "2022-09-04T14:38:28.053186Z",
"updated_at": "2022-09-04T14:38:28.053196Z",
"structure_string": "Sb4\n1.0\n4.444423 0.000000 0.000000\n0.000000 4.341959 -0.947485\n0.000000 -0.851184 6.537521\nSb\n4\ndirect\n0.749999 0.367587 0.734621 Sb\n0.250000 0.867649 0.734778 Sb\n0.749999 0.132352 0.265222 Sb\n0.250000 0.632414 0.265380 Sb\n",
"nsites": 4,
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"elements": [
"Sb"
],
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"density": 6.598074930970003,
"density_atomic": 0.032633488824786505,
"volume": 122.57347111969935,
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"formula_full": "Sb4",
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"energy_above_hull": 0.0897999999999998,
"spacegroup": 139
},
{
"id": "jvasp-100305",
"created_at": "2022-09-04T14:36:40.995963Z",
"updated_at": "2022-09-04T14:36:40.995984Z",
"structure_string": "Sb4 As2 S4\n1.0\n5.366925 -0.018170 2.267781\n3.884997 3.702838 2.267781\n0.029750 0.011848 12.600490\nSb As S\n4 2 4\ndirect\n0.277695 0.277696 0.671102 Sb\n0.722304 0.722305 0.328897 Sb\n0.910828 0.910830 0.897837 Sb\n0.089171 0.089171 0.102163 Sb\n0.117750 0.117750 0.489430 As\n0.882249 0.882251 0.510570 As\n0.673740 0.673742 0.923995 S\n0.326259 0.326259 0.076005 S\n0.530738 0.530739 0.265007 S\n0.469261 0.469262 0.734993 S\n",
"nsites": 10,
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"elements": [
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"As",
"S"
],
"chemical_system": "As-S-Sb",
"density": 5.061825661628311,
"density_atomic": 0.03983963609353138,
"volume": 251.00630880570878,
"volume_molar": 15.115953232760058,
"formula_full": "Sb4 As2 S4",
"formula_reduced": "Sb2AsS2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-12005",
"created_at": "2022-09-04T14:37:00.068285Z",
"updated_at": "2022-09-04T14:37:00.068310Z",
"structure_string": "Sb4 As4 O12\n1.0\n4.538161 -0.010462 0.000000\n-0.481975 5.455757 0.000000\n0.000000 0.000000 13.082490\nSb As O\n4 4 12\ndirect\n0.491477 0.166161 0.854372 Sb\n0.508524 0.833840 0.145628 Sb\n0.991477 0.666161 0.645628 Sb\n0.008524 0.333840 0.354372 Sb\n0.464307 0.233379 0.591321 As\n0.035693 0.266621 0.091321 As\n0.535693 0.766622 0.408679 As\n0.964308 0.733380 0.908679 As\n0.431929 0.053156 0.708057 O\n0.068072 0.446844 0.208057 O\n0.402455 0.538617 0.638540 O\n0.860413 0.321843 0.591461 O\n0.639587 0.178158 0.091461 O\n0.139587 0.678158 0.408539 O\n0.360414 0.821843 0.908539 O\n0.902455 0.038616 0.861460 O\n0.597545 0.461384 0.361460 O\n0.097546 0.961384 0.138540 O\n0.931929 0.553157 0.791943 O\n0.568072 0.946845 0.291943 O\n",
"nsites": 20,
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"elements": [
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"As",
"O"
],
"chemical_system": "As-O-Sb",
"density": 5.018458458254387,
"density_atomic": 0.06175798583345363,
"volume": 323.844758375624,
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"formula_full": "Sb4 As4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-49190",
"created_at": "2022-09-04T14:37:15.097017Z",
"updated_at": "2022-09-04T14:37:15.097032Z",
"structure_string": "Sb4 As4 O20\n1.0\n4.973519 0.000000 0.000000\n0.000000 8.821440 0.000000\n0.000000 0.000000 9.292921\nSb As O\n4 4 20\ndirect\n0.113855 0.345600 0.604835 Sb\n0.613855 0.154400 0.395165 Sb\n0.886145 0.845600 0.895165 Sb\n0.386145 0.654400 0.104835 Sb\n0.104444 0.975711 0.209326 As\n0.604444 0.524289 0.790674 As\n0.895556 0.475711 0.290674 As\n0.395556 0.024289 0.709326 As\n0.300778 0.519755 0.701651 O\n0.773241 0.298451 0.246692 O\n0.273241 0.201549 0.753308 O\n0.445097 0.997943 0.526833 O\n0.726760 0.701549 0.746692 O\n0.945097 0.502057 0.473167 O\n0.800778 0.980245 0.298348 O\n0.226760 0.798451 0.253308 O\n0.699222 0.019755 0.798348 O\n0.188284 0.876232 0.752877 O\n0.811716 0.376232 0.747122 O\n0.311716 0.123768 0.252877 O\n0.054904 0.002057 0.026833 O\n0.688284 0.623768 0.247122 O\n0.073253 0.671012 0.977053 O\n0.573253 0.828988 0.022946 O\n0.926747 0.171012 0.522946 O\n0.426747 0.328988 0.477054 O\n0.199222 0.480245 0.201652 O\n0.554904 0.497943 0.973167 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "As-O-Sb",
"density": 4.507431621514865,
"density_atomic": 0.06867560913692874,
"volume": 407.71389364996014,
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"formula_full": "Sb4 As4 O20",
"formula_reduced": "SbAsO5",
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"spacegroup": 19
},
{
"id": "jvasp-63236",
"created_at": "2022-09-04T14:35:47.861491Z",
"updated_at": "2022-09-04T14:35:47.861529Z",
"structure_string": "Sb4 As4 Pd20\n1.0\n-0.000000 6.204188 6.204188\n6.204188 0.000000 6.204188\n6.204188 6.204188 -0.000000\nSb As Pd\n4 4 20\ndirect\n0.375000 0.875000 0.875000 Sb\n0.875000 0.875000 0.375000 Sb\n0.875000 0.375000 0.875000 Sb\n0.875000 0.875000 0.875000 Sb\n0.375000 0.875000 0.375000 As\n0.375000 0.375000 0.875000 As\n0.375000 0.375000 0.375000 As\n0.875000 0.375000 0.375000 As\n0.714137 0.714137 0.285863 Pd\n0.728463 0.090513 0.090513 Pd\n0.090513 0.090513 0.090513 Pd\n0.090513 0.728463 0.090513 Pd\n0.090513 0.090513 0.728463 Pd\n0.021537 0.659487 0.659487 Pd\n0.659487 0.659487 0.659487 Pd\n0.659487 0.659487 0.021537 Pd\n0.659487 0.021537 0.659487 Pd\n0.464137 0.035863 0.035863 Pd\n0.035863 0.464137 0.464137 Pd\n0.035863 0.035863 0.464137 Pd\n0.035863 0.464137 0.035863 Pd\n0.464137 0.035863 0.464137 Pd\n0.285863 0.714137 0.714137 Pd\n0.714137 0.285863 0.285863 Pd\n0.285863 0.714137 0.285863 Pd\n0.714137 0.285863 0.714137 Pd\n0.285863 0.285863 0.714137 Pd\n0.464137 0.464137 0.035863 Pd\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "As-Pd-Sb",
"density": 10.13495078671948,
"density_atomic": 0.058623694915009746,
"volume": 477.6225729305064,
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"formula_full": "Sb4 As4 Pd20",
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"spacegroup": 227
},
{
"id": "jvasp-29264",
"created_at": "2022-09-04T14:38:39.401103Z",
"updated_at": "2022-09-04T14:38:39.401118Z",
"structure_string": "Sb4 Au6 F36\n1.0\n8.460529 0.000000 0.000000\n0.000000 8.259093 -3.862505\n0.000000 -0.009317 9.696196\nSb Au F\n4 6 36\ndirect\n0.124647 0.139978 0.276439 Sb\n0.624647 0.360022 0.223561 Sb\n0.875353 0.860021 0.723560 Sb\n0.375353 0.639978 0.776439 Sb\n0.668458 0.797810 0.130567 Au\n0.168458 0.702189 0.369432 Au\n0.000000 0.500000 -0.000000 Au\n0.831542 0.297810 0.630568 Au\n0.331542 0.202189 0.869433 Au\n0.500000 -0.000000 0.500000 Au\n0.472288 0.335095 0.046964 F\n0.972288 0.164904 0.453036 F\n0.229136 0.605642 0.617243 F\n0.729136 0.894357 0.882757 F\n0.770864 0.394357 0.382757 F\n0.368873 0.417873 0.744738 F\n0.868873 0.082126 0.755262 F\n0.631127 0.582126 0.255262 F\n0.027712 0.835095 0.546964 F\n0.216414 0.681762 0.928992 F\n0.716414 0.818237 0.571007 F\n0.270864 0.105642 0.117243 F\n0.131127 0.917873 0.244738 F\n0.941293 0.094547 0.153101 F\n0.283586 0.181762 0.428992 F\n0.441293 0.405452 0.346899 F\n0.058707 0.905452 0.846898 F\n0.558707 0.594547 0.653101 F\n0.101019 0.365637 0.333784 F\n0.601019 0.134363 0.166216 F\n0.791510 0.908984 0.310653 F\n0.291510 0.591015 0.189346 F\n0.208490 0.091015 0.689346 F\n0.708490 0.408984 0.810654 F\n0.478863 0.895958 0.256586 F\n0.978863 0.604041 0.243414 F\n0.521137 0.104041 0.743414 F\n0.021137 0.395958 0.756586 F\n0.863022 0.701937 0.010142 F\n0.363022 0.798063 0.489857 F\n0.136978 0.298063 0.989857 F\n0.636978 0.201937 0.510143 F\n0.898981 0.634362 0.666216 F\n0.398981 0.865636 0.833783 F\n0.783586 0.318237 0.071008 F\n0.527712 0.664904 0.953036 F\n",
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"elements": [
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"F"
],
"chemical_system": "Au-F-Sb",
"density": 5.768922687111117,
"density_atomic": 0.06792376912046948,
"volume": 677.2297915095743,
"volume_molar": 8.866028546382847,
"formula_full": "Sb4 Au6 F36",
"formula_reduced": "Sb2(AuF6)3",
"formula_anonymous": "A2B3C18",
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"spacegroup": 14
},
{
"id": "jvasp-5344",
"created_at": "2022-09-04T14:37:42.498016Z",
"updated_at": "2022-09-04T14:37:42.498037Z",
"structure_string": "Sb4 Br12\n1.0\n4.225031 0.000000 0.000000\n0.000000 9.959519 0.000000\n0.000000 0.000000 12.582748\nSb Br\n4 12\ndirect\n0.206040 0.499948 0.981432 Sb\n0.706040 0.000053 0.018569 Sb\n0.793960 -0.000053 0.518569 Sb\n0.293960 0.500053 0.481432 Sb\n0.538107 0.317637 0.884105 Br\n0.038107 0.182363 0.115895 Br\n0.461893 0.817637 0.615895 Br\n0.961893 0.682363 0.384105 Br\n0.968014 0.499967 0.654742 Br\n0.468014 0.000033 0.345258 Br\n0.031985 -0.000033 0.845258 Br\n0.531985 0.500033 0.154742 Br\n0.962018 0.317729 0.384091 Br\n0.462018 0.182271 0.615909 Br\n0.037982 0.817729 0.115909 Br\n0.537982 0.682271 0.884091 Br\n",
"nsites": 16,
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],
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"volume": 529.4729324745969,
"volume_molar": 19.928503299824985,
"formula_full": "Sb4 Br12",
"formula_reduced": "SbBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.18917960375,
"spacegroup": 62
}
]
}