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{
"id": "jvasp-116743",
"created_at": "2022-09-04T14:38:44.812157Z",
"updated_at": "2022-09-04T14:38:44.812184Z",
"structure_string": "Sr6 Al2 N6\n1.0\n7.590205 0.000029 0.000000\n-3.795124 6.573255 0.000000\n-0.000000 -0.000000 5.381290\nSr Al N\n6 2 6\ndirect\n0.924647 0.641604 0.250000 Sr\n0.716956 0.075356 0.250000 Sr\n0.358396 0.283042 0.250000 Sr\n0.075354 0.358397 0.750000 Sr\n0.283044 0.924645 0.750000 Sr\n0.641604 0.716959 0.750000 Sr\n0.666667 0.333334 0.750000 Al\n0.333334 0.666667 0.250000 Al\n0.895863 0.591045 0.750000 N\n0.695181 0.104138 0.750000 N\n0.408958 0.304819 0.750000 N\n0.104138 0.408956 0.250000 N\n0.304820 0.895863 0.250000 N\n0.591042 0.695182 0.250000 N\n",
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"formula_full": "Sr6 Al2 N6",
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{
"id": "jvasp-23044",
"created_at": "2022-09-04T14:38:33.011026Z",
"updated_at": "2022-09-04T14:38:33.011058Z",
"structure_string": "Sr2 Ni8 Sn4\n1.0\n6.442073 0.024926 -2.230795\n-3.258519 5.557245 -2.230795\n-0.014216 -0.024926 6.817370\nSr Ni Sn\n2 8 4\ndirect\n0.750000 0.750000 -0.000001 Sr\n0.250000 0.250000 -0.000000 Sr\n0.526118 0.297777 0.499999 Ni\n0.026119 0.526119 0.228341 Ni\n0.297776 0.797776 0.771656 Ni\n0.797776 0.026119 0.499999 Ni\n0.202222 0.973880 0.499998 Ni\n0.973880 0.473881 0.771656 Ni\n0.473880 0.702222 0.499999 Ni\n0.702223 0.202223 0.228341 Ni\n0.839522 0.660477 0.499999 Sn\n0.660476 0.160477 0.820954 Sn\n0.339522 0.839522 0.179043 Sn\n0.160476 0.339522 0.499999 Sn\n",
"nsites": 14,
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],
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"density_atomic": 0.05740011911762997,
"volume": 243.90193287421275,
"volume_molar": 10.491512652889861,
"formula_full": "Sr2 Ni8 Sn4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 140
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{
"id": "jvasp-31299",
"created_at": "2022-09-04T14:38:32.975866Z",
"updated_at": "2022-09-04T14:38:32.975900Z",
"structure_string": "As2 H2 Pb2 O8\n1.0\n0.000000 4.914651 -0.049742\n6.607211 0.000000 0.000000\n0.000000 -0.462700 -5.867977\nAs H Pb O\n2 2 2 8\ndirect\n0.500000 0.207059 0.250000 As\n0.500000 0.792941 0.750000 As\n0.500000 0.500000 0.500000 H\n0.500000 0.500000 -0.000000 H\n0.000000 0.784225 0.250000 Pb\n0.000000 0.215775 0.750000 Pb\n0.343671 0.365712 0.438343 O\n0.656329 0.365712 0.061657 O\n0.656329 0.634288 0.561657 O\n0.343671 0.634288 0.938343 O\n0.250675 0.069527 0.102884 O\n0.749325 0.069527 0.397116 O\n0.749325 0.930473 0.897116 O\n0.250675 0.930473 0.602885 O\n",
"nsites": 14,
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"elements": [
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"Pb",
"O"
],
"chemical_system": "As-H-O-Pb",
"density": 6.045356844596798,
"density_atomic": 0.07341457920178972,
"volume": 190.6978171395513,
"volume_molar": 8.202922124565132,
"formula_full": "As2 H2 Pb2 O8",
"formula_reduced": "AsHPbO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.223206652857143,
"spacegroup": 13
},
{
"id": "jvasp-10019",
"created_at": "2022-09-04T14:38:32.971429Z",
"updated_at": "2022-09-04T14:38:32.971456Z",
"structure_string": "Sr2 Ga4 Te8\n1.0\n6.763201 0.001376 0.000000\n-3.357263 5.871088 0.000000\n0.000000 0.000000 11.762222\nSr Ga Te\n2 4 8\ndirect\n0.500000 0.500001 0.250000 Sr\n0.500000 0.500001 0.750000 Sr\n0.242273 0.760564 0.500000 Ga\n0.757728 0.239437 0.500000 Ga\n0.239437 0.757728 0.000000 Ga\n0.760564 0.242273 0.000000 Ga\n0.661873 0.810530 0.000000 Te\n0.338127 0.189471 0.000000 Te\n0.810530 0.661874 0.500000 Te\n0.189471 0.338127 0.500000 Te\n0.500000 0.000000 0.676030 Te\n0.000000 0.500000 0.823970 Te\n0.500000 0.000000 0.323970 Te\n0.000000 0.500000 0.176030 Te\n",
"nsites": 14,
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"elements": [
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"Ga",
"Te"
],
"chemical_system": "Ga-Sr-Te",
"density": 5.24336771465523,
"density_atomic": 0.02997210571267528,
"volume": 467.1009816330444,
"volume_molar": 20.092484718059772,
"formula_full": "Sr2 Ga4 Te8",
"formula_reduced": "Sr(GaTe2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 66
},
{
"id": "jvasp-119346",
"created_at": "2022-09-04T14:38:48.077116Z",
"updated_at": "2022-09-04T14:38:48.077139Z",
"structure_string": "Li4 Mn2 F8\n1.0\n5.182909 -0.000000 2.992354\n1.727636 4.886494 2.992354\n-0.000000 -0.000000 5.984708\nLi Mn F\n4 2 8\ndirect\n0.625001 0.625000 0.124999 Li\n0.625001 0.625000 0.624999 Li\n0.625000 0.125000 0.625000 Li\n0.125001 0.625000 0.625000 Li\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.864355 0.864353 0.406936 F\n0.864354 0.406937 0.864353 F\n0.864355 0.864353 0.864353 F\n0.406938 0.864353 0.864353 F\n0.843063 0.385646 0.385645 F\n0.385646 0.385646 0.385646 F\n0.385647 0.843062 0.385645 F\n0.385646 0.385646 0.843063 F\n",
"nsites": 14,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.17303379292987,
"density_atomic": 0.09236642112291628,
"volume": 151.57023331422087,
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"formula_full": "Li4 Mn2 F8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-116731",
"created_at": "2022-09-04T14:38:44.692258Z",
"updated_at": "2022-09-04T14:38:44.692290Z",
"structure_string": "Ti2 Cr2 Ag2 S8\n1.0\n6.321194 -0.004116 -3.524941\n-2.114713 5.892119 -3.632305\n-0.004197 0.004116 7.237588\nTi Cr Ag S\n2 2 2 8\ndirect\n0.992784 0.721216 0.228431 Ti\n0.007215 0.235647 0.728432 Ti\n0.499999 0.255042 0.755042 Cr\n0.000000 0.255042 0.255042 Cr\n0.372303 0.886552 0.014248 Ag\n0.627697 0.641945 0.514248 Ag\n0.757858 0.484026 0.226168 S\n0.759871 0.481853 0.766280 S\n0.215572 0.481852 0.221981 S\n0.765351 0.053682 0.788329 S\n0.234648 0.022977 0.288329 S\n0.242142 0.468310 0.726168 S\n0.784427 0.006408 0.266279 S\n0.240128 0.006409 0.721981 S\n",
"nsites": 14,
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"elements": [
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"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ti",
"density": 4.13983456064632,
"density_atomic": 0.05194023333091744,
"volume": 269.5405681142078,
"volume_molar": 11.594366012243766,
"formula_full": "Ti2 Cr2 Ag2 S8",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.46550899904762,
"spacegroup": 46
},
{
"id": "jvasp-116724",
"created_at": "2022-09-04T14:38:44.670847Z",
"updated_at": "2022-09-04T14:38:44.670870Z",
"structure_string": "Ag6 Sb1 As1 S6\n1.0\n6.804763 0.020447 -1.445904\n-1.789508 6.565279 -1.445904\n0.015571 0.020447 6.956667\nAg Sb As S\n6 1 1 6\ndirect\n0.967807 0.789351 0.437857 Ag\n0.437856 0.967809 0.789351 Ag\n0.789350 0.437857 0.967809 Ag\n0.939126 0.257702 0.455947 Ag\n0.455945 0.939127 0.257703 Ag\n0.257701 0.455946 0.939127 Ag\n0.532369 0.532370 0.532370 Sb\n0.011931 0.011931 0.011931 As\n0.103195 0.771075 0.786454 S\n0.786452 0.103196 0.771075 S\n0.771073 0.786453 0.103196 S\n0.287263 0.262855 0.617073 S\n0.617072 0.287264 0.262855 S\n0.262854 0.617073 0.287264 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.5251420717334625,
"density_atomic": 0.04495157741132095,
"volume": 311.4462451872519,
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"formula_full": "Ag6 Sb1 As1 S6",
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"formula_anonymous": "ABC6D6",
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},
{
"id": "jvasp-119348",
"created_at": "2022-09-04T14:38:31.147495Z",
"updated_at": "2022-09-04T14:38:31.147525Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n4.913067 -0.007566 -2.829625\n-1.636060 4.638568 -2.819939\n-0.016893 0.007566 5.669631\nLi Co Ni O\n2 2 2 8\ndirect\n0.128882 0.878882 0.250000 Li\n0.871119 0.121118 0.750000 Li\n0.000000 0.500001 0.500000 Co\n0.500000 0.500000 -0.000001 Co\n0.500001 0.500000 0.500000 Ni\n0.500000 -0.000000 -0.000001 Ni\n0.263517 0.292335 0.528818 O\n0.263309 0.736502 0.526807 O\n0.709695 0.736502 0.973193 O\n0.263518 0.734701 0.971182 O\n0.736484 0.265300 0.028817 O\n0.736693 0.263499 0.473193 O\n0.290307 0.263499 0.026806 O\n0.736484 0.707665 0.471182 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Li-Ni-O",
"density": 4.852458515929358,
"density_atomic": 0.10847989077496568,
"volume": 129.05617714016756,
"volume_molar": 5.551389033468452,
"formula_full": "Li2 Co2 Ni2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-116845",
"created_at": "2022-09-04T14:38:45.322174Z",
"updated_at": "2022-09-04T14:38:45.322190Z",
"structure_string": "Li2 Ti1 V3 O8\n1.0\n5.102189 0.051601 2.962165\n1.729826 4.800281 2.962165\n0.072660 0.051601 5.899277\nLi Ti V O\n2 1 3 8\ndirect\n0.874148 0.874146 0.874145 Li\n0.125854 0.125853 0.125853 Li\n0.500001 0.500000 0.499999 Ti\n0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.500000 V\n0.500001 0.500000 -0.000001 V\n0.739176 0.739175 0.739174 O\n0.739258 0.739257 0.280993 O\n0.739258 0.280994 0.739257 O\n0.280995 0.739257 0.739257 O\n0.719006 0.260742 0.260742 O\n0.260743 0.719005 0.260741 O\n0.260743 0.260742 0.719005 O\n0.260825 0.260825 0.260824 O\n",
"nsites": 14,
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"elements": [
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],
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},
{
"id": "jvasp-112847",
"created_at": "2022-09-04T14:38:44.411977Z",
"updated_at": "2022-09-04T14:38:44.411996Z",
"structure_string": "Li2 Mn3 Cr1 O8\n1.0\n4.991560 0.018782 2.891052\n1.675364 4.702040 2.891052\n0.026524 0.018782 5.768288\nLi Mn Cr O\n2 3 1 8\ndirect\n0.123792 0.123792 0.123792 Li\n0.876207 0.876208 0.876209 Li\n-0.000001 0.500000 0.500001 Mn\n0.500000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.499999 0.500000 0.500000 Cr\n0.262189 0.262189 0.262190 O\n0.714788 0.258465 0.258465 O\n0.258464 0.258465 0.714789 O\n0.258464 0.714788 0.258465 O\n0.741534 0.285211 0.741536 O\n0.741534 0.741535 0.285212 O\n0.737809 0.737810 0.737811 O\n0.285210 0.741535 0.741536 O\n",
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],
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"formula_full": "Li2 Mn3 Cr1 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-116677",
"created_at": "2022-09-04T14:38:44.398502Z",
"updated_at": "2022-09-04T14:38:44.398531Z",
"structure_string": "Mn4 Co2 O8\n1.0\n5.212105 -0.000174 2.745375\n-1.438881 5.017138 2.731226\n0.235834 0.329081 5.872257\nMn Co O\n4 2 8\ndirect\n0.625000 0.374999 0.749999 Mn\n0.625001 0.374999 0.250003 Mn\n0.124996 0.374999 0.250003 Mn\n0.625000 0.875004 0.749999 Mn\n0.250005 0.750002 0.500002 Co\n-0.000005 -0.000002 -0.000001 Co\n0.400743 0.133471 0.733067 O\n0.866192 0.133482 0.733062 O\n0.383806 0.616519 0.766939 O\n0.849256 0.616531 0.766934 O\n0.866529 0.133810 0.266941 O\n0.866533 0.599243 0.266935 O\n0.383465 0.150757 0.233069 O\n0.383470 0.616192 0.233062 O\n",
"nsites": 14,
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],
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"density": 5.357176694640482,
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"volume": 144.3241280067194,
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"formula_full": "Mn4 Co2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-112381",
"created_at": "2022-09-04T14:38:39.971714Z",
"updated_at": "2022-09-04T14:38:39.971736Z",
"structure_string": "Al4 In1 Ag1 Te8\n1.0\n7.399828 -0.061981 0.017665\n-2.159840 7.077880 0.017665\n-0.000154 -0.000206 8.760142\nAl In Ag Te\n4 1 1 8\ndirect\n0.987760 0.012240 0.500000 Al\n0.512205 0.487795 0.000001 Al\n0.989894 0.488840 0.754489 Al\n0.511160 0.010106 0.245512 Al\n0.503319 0.496681 0.500000 In\n0.996823 0.003178 0.000001 Ag\n0.392755 0.117599 0.988002 Te\n0.907436 0.631004 0.486756 Te\n0.882400 0.607246 0.011999 Te\n0.368996 0.092564 0.513245 Te\n0.879224 0.158244 0.258279 Te\n0.372260 0.645982 0.765407 Te\n0.841756 0.120776 0.741722 Te\n0.354018 0.627741 0.234594 Te\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.903570549581796,
"density_atomic": 0.03059169082354802,
"volume": 457.64060838453133,
"volume_molar": 19.685544008454883,
"formula_full": "Al4 In1 Ag1 Te8",
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"spacegroup": 5
}
]
}