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{
"id": "jvasp-11811",
"created_at": "2022-09-04T14:37:37.875556Z",
"updated_at": "2022-09-04T14:37:37.875585Z",
"structure_string": "Ba4 Mn4 Sb4 O2\n1.0\n2.363380 -4.093494 -0.000000\n2.363380 4.093494 0.000000\n0.000000 -0.000000 19.923642\nBa Mn Sb O\n4 4 4 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.149354 Mn\n0.666667 0.333333 0.350646 Mn\n0.333333 0.666667 0.850646 Mn\n0.333333 0.666667 0.649354 Mn\n0.666667 0.333333 0.614038 Sb\n0.666667 0.333333 0.885962 Sb\n0.333333 0.666667 0.385962 Sb\n0.333333 0.666667 0.114038 Sb\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
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{
"id": "jvasp-58426",
"created_at": "2022-09-04T14:37:36.196802Z",
"updated_at": "2022-09-04T14:37:36.196819Z",
"structure_string": "V8 Si2 Sb4\n1.0\n4.457389 -0.000000 1.502812\n2.228694 6.985225 0.751406\n-0.002955 0.000000 7.370553\nV Si Sb\n8 2 4\ndirect\n0.205720 0.709131 0.879426 V\n0.914852 0.879425 0.290869 V\n0.294278 0.120574 0.290869 V\n0.705720 0.879425 0.709131 V\n0.414852 0.290869 0.879426 V\n0.585147 0.709131 0.120574 V\n0.085147 0.120574 0.709131 V\n0.794278 0.290869 0.120574 V\n0.250000 0.000000 -0.000000 Si\n0.750000 0.000000 -0.000000 Si\n0.141479 0.500000 0.217042 Sb\n0.358520 0.782958 0.500000 Sb\n0.641479 0.217042 0.500000 Sb\n0.858520 0.500000 0.782958 Sb\n",
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],
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"density_atomic": 0.060996978940370296,
"volume": 229.51956380800735,
"volume_molar": 9.872850860183013,
"formula_full": "V8 Si2 Sb4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 140
},
{
"id": "jvasp-32973",
"created_at": "2022-09-04T14:37:56.162455Z",
"updated_at": "2022-09-04T14:37:56.162472Z",
"structure_string": "Sn2 C4 S4 N4\n1.0\n4.759771 0.008281 -0.572490\n-0.438603 5.615151 -1.034724\n0.044410 0.034787 10.319198\nSn C S N\n2 4 4 4\ndirect\n0.817629 0.803915 0.255996 Sn\n0.182371 0.196086 0.744005 Sn\n0.795217 0.251334 0.002674 C\n0.204783 0.748666 0.997326 C\n0.809282 0.601760 0.626737 C\n0.190718 0.398240 0.373264 C\n0.615999 0.282494 0.127334 S\n0.736256 0.859393 0.593283 S\n0.263745 0.140607 0.406718 S\n0.384002 0.717506 0.872667 S\n0.147691 0.588779 0.349299 N\n0.916800 0.225155 0.908288 N\n0.083200 0.774845 0.091712 N\n0.852310 0.411221 0.650702 N\n",
"nsites": 14,
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"elements": [
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"C",
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],
"chemical_system": "C-N-S-Sn",
"density": 2.8245917091373807,
"density_atomic": 0.05069535858032801,
"volume": 276.1594037808543,
"volume_molar": 11.879077155471292,
"formula_full": "Sn2 C4 S4 N4",
"formula_reduced": "SnC2(SN)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 2
},
{
"id": "jvasp-30261",
"created_at": "2022-09-04T14:37:36.045602Z",
"updated_at": "2022-09-04T14:37:36.045631Z",
"structure_string": "Mn4 O2 F8\n1.0\n2.767096 -0.000000 -0.000000\n-1.383547 4.795554 0.000000\n0.000000 0.000000 11.748480\nMn O F\n4 2 8\ndirect\n0.081447 0.162895 0.191052 Mn\n0.252388 0.504773 0.903611 Mn\n0.747613 0.495226 0.403611 Mn\n0.918553 0.837104 0.691052 Mn\n0.330273 0.660545 0.765840 O\n0.669727 0.339454 0.265840 O\n0.182915 0.365829 0.058120 F\n0.122826 0.245654 0.450228 F\n0.456406 0.912812 0.142707 F\n0.381087 0.762174 0.365764 F\n0.618913 0.237825 0.865764 F\n0.543595 0.087187 0.642707 F\n0.817085 0.634170 0.558120 F\n0.877174 0.754346 0.950228 F\n",
"nsites": 14,
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"elements": [
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"F"
],
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"density": 4.30035443705391,
"density_atomic": 0.08980144842029358,
"volume": 155.89948988880943,
"volume_molar": 6.706061946590051,
"formula_full": "Mn4 O2 F8",
"formula_reduced": "Mn2OF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4054913018226598,
"spacegroup": 36
},
{
"id": "jvasp-22131",
"created_at": "2022-09-04T14:37:44.129129Z",
"updated_at": "2022-09-04T14:37:44.129146Z",
"structure_string": "Er2 Cu4 O8\n1.0\n5.046451 0.104067 -2.500001\n-1.356045 4.843782 -2.534653\n-0.051441 -0.023659 6.240176\nEr Cu O\n2 4 8\ndirect\n0.875001 0.125001 0.750002 Er\n0.125000 0.874999 0.250000 Er\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000001 Cu\n0.000000 0.500000 0.500001 Cu\n0.500000 0.500000 0.500001 Cu\n0.723187 0.529437 0.855620 O\n0.132434 0.826183 0.855620 O\n0.276814 0.470563 0.144382 O\n0.867567 0.173817 0.144382 O\n0.529469 0.132459 0.355623 O\n0.826154 0.723163 0.355623 O\n0.173847 0.276837 0.644379 O\n0.470532 0.867541 0.644379 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.80791542714659,
"density_atomic": 0.09184982453535766,
"volume": 152.42271905060298,
"volume_molar": 6.556507636747605,
"formula_full": "Er2 Cu4 O8",
"formula_reduced": "Er(CuO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 88
},
{
"id": "jvasp-58480",
"created_at": "2022-09-04T14:37:53.707887Z",
"updated_at": "2022-09-04T14:37:53.707915Z",
"structure_string": "Mn4 Zn2 S8\n1.0\n6.274354 -0.000000 -3.294117\n-1.729452 6.031296 -3.294117\n-0.289831 -0.384620 7.070443\nMn Zn S\n4 2 8\ndirect\n0.000000 -0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 -0.000000 0.499999 Mn\n0.000000 0.000000 0.000000 Mn\n0.375000 0.625000 0.749999 Zn\n0.625000 0.375000 0.249999 Zn\n0.759403 0.778263 0.518804 S\n0.759458 0.240597 0.981194 S\n0.221737 0.240597 0.981194 S\n0.240597 0.221737 0.481194 S\n0.240597 0.759459 0.481194 S\n0.240542 0.759404 0.018805 S\n0.759403 0.240542 0.518804 S\n0.778263 0.759404 0.018805 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mn-S-Zn",
"density": 4.0057233397742475,
"density_atomic": 0.055629695292557554,
"volume": 251.6641503494447,
"volume_molar": 10.825406697501137,
"formula_full": "Mn4 Zn2 S8",
"formula_reduced": "Mn2ZnS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.266119268965517,
"spacegroup": 227
},
{
"id": "jvasp-39946",
"created_at": "2022-09-04T14:37:55.550198Z",
"updated_at": "2022-09-04T14:37:55.550220Z",
"structure_string": "Dy2 Ni8 P4\n1.0\n7.121352 -0.000000 0.000000\n0.000000 7.121352 0.000000\n0.000000 0.000000 3.616341\nDy Ni P\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.084126 0.336400 0.000000 Ni\n0.336400 0.084126 0.000000 Ni\n0.663600 0.915873 0.000000 Ni\n0.915873 0.663600 0.000000 Ni\n0.163600 0.584126 0.500000 Ni\n0.415873 0.836400 0.500000 Ni\n0.584126 0.163600 0.500000 Ni\n0.836400 0.415873 0.500000 Ni\n0.220269 0.779731 0.000000 P\n0.779731 0.220269 0.000000 P\n0.279731 0.279731 0.500000 P\n0.720269 0.720269 0.500000 P\n",
"nsites": 14,
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],
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"density": 8.315850426148035,
"density_atomic": 0.07633676554450712,
"volume": 183.39786733349985,
"volume_molar": 7.888912658329585,
"formula_full": "Dy2 Ni8 P4",
"formula_reduced": "Dy(Ni2P)2",
"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-52737",
"created_at": "2022-09-04T14:37:35.894727Z",
"updated_at": "2022-09-04T14:37:35.894742Z",
"structure_string": "Fe5 Sn1 O8\n1.0\n5.396013 -0.062843 3.012767\n1.739423 4.919830 3.012767\n0.000000 0.000000 6.025536\nFe Sn O\n5 1 8\ndirect\n0.014261 0.995246 0.995248 Fe\n0.235738 0.254754 0.254754 Fe\n0.624999 0.125000 0.625001 Fe\n0.624999 0.625000 0.125001 Fe\n0.624999 0.625000 0.625001 Fe\n0.125000 0.625000 0.625001 Sn\n0.377600 0.383061 0.383061 O\n0.377600 0.383061 0.856281 O\n0.377600 0.856280 0.383061 O\n0.854921 0.381693 0.381694 O\n0.395077 0.868308 0.868309 O\n0.872399 0.393721 0.866941 O\n0.872398 0.866940 0.393722 O\n0.872398 0.866940 0.866941 O\n",
"nsites": 14,
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],
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"density": 5.437182112741638,
"density_atomic": 0.0871615025050847,
"volume": 160.6213706467863,
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"formula_full": "Fe5 Sn1 O8",
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"formula_anonymous": "AB5C8",
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"spacegroup": 166
},
{
"id": "jvasp-59878",
"created_at": "2022-09-04T14:37:53.745623Z",
"updated_at": "2022-09-04T14:37:53.745651Z",
"structure_string": "Li2 Ti4 S8\n1.0\n6.338921 0.000000 -3.328014\n-1.747250 6.093360 -3.328014\n-0.292944 -0.388749 7.142955\nLi Ti S\n2 4 8\ndirect\n0.375001 0.625001 0.750000 Li\n0.624999 0.375000 0.250000 Li\n0.000000 0.500001 0.000001 Ti\n0.000001 -0.000000 0.500000 Ti\n0.500001 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.757372 0.772108 0.514745 S\n0.757365 0.242629 0.985257 S\n0.227894 0.242629 0.985256 S\n0.242628 0.227892 0.485256 S\n0.242627 0.757363 0.485256 S\n0.242636 0.757372 0.014745 S\n0.757372 0.242636 0.514744 S\n0.772107 0.757372 0.014745 S\n",
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"elements": [
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],
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"density": 2.955539494156381,
"density_atomic": 0.05395055926208602,
"volume": 259.4968465848427,
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"formula_full": "Li2 Ti4 S8",
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{
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"created_at": "2022-09-04T14:37:55.384158Z",
"updated_at": "2022-09-04T14:37:55.384184Z",
"structure_string": "Na6 Co2 O6\n1.0\n4.183188 4.965750 0.000000\n-4.183188 4.965750 0.000000\n0.000000 0.000000 4.745031\nNa Co O\n6 2 6\ndirect\n0.111078 0.659893 0.250000 Na\n0.340107 0.888922 0.750000 Na\n0.602926 0.602926 0.250000 Na\n0.397074 0.397074 0.750000 Na\n0.659893 0.111078 0.250000 Na\n0.888922 0.340107 0.750000 Na\n0.189749 0.189749 0.250000 Co\n0.810251 0.810251 0.750000 Co\n0.071028 0.678696 0.750000 O\n0.321304 0.928971 0.250000 O\n0.370471 0.370471 0.250000 O\n0.629529 0.629529 0.750000 O\n0.928971 0.321304 0.250000 O\n0.678696 0.071028 0.750000 O\n",
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"spacegroup": 63
},
{
"id": "jvasp-11706",
"created_at": "2022-09-04T14:37:36.456305Z",
"updated_at": "2022-09-04T14:37:36.456326Z",
"structure_string": "V2 Ag2 Hg2 O8\n1.0\n5.495281 0.000000 -0.000000\n-2.747641 5.196334 -0.579799\n-0.000000 -0.249096 7.153845\nV Ag Hg O\n2 2 2 8\ndirect\n0.316807 0.625332 0.771815 V\n0.691474 0.374666 0.228185 V\n0.355414 0.729206 0.283648 Ag\n0.626207 0.270792 0.716353 Ag\n0.006142 -0.000000 0.000000 Hg\n0.965756 -0.000000 0.500000 Hg\n0.226112 0.732140 0.980035 O\n0.493971 0.267859 0.019965 O\n0.494974 0.235844 0.405924 O\n0.259130 0.764155 0.594077 O\n0.082671 0.276752 0.735239 O\n0.805918 0.723246 0.264762 O\n0.957134 0.289250 0.216870 O\n0.667884 0.710749 0.783131 O\n",
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"formula_full": "V2 Ag2 Hg2 O8",
"formula_reduced": "VAgHgO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 5
},
{
"id": "jvasp-54699",
"created_at": "2022-09-04T14:37:56.151460Z",
"updated_at": "2022-09-04T14:37:56.151478Z",
"structure_string": "Tb2 H6 O6\n1.0\n0.000000 6.291435 0.047952\n3.569422 0.000000 0.000000\n0.000000 -3.102475 -5.474115\nTb H O\n2 6 6\ndirect\n0.333382 0.750000 0.666731 Tb\n0.666617 0.250000 0.333270 Tb\n0.865263 0.750000 0.726058 H\n0.273680 0.750000 0.139054 H\n0.861181 0.750000 0.134729 H\n0.134736 0.250000 0.273943 H\n0.726319 0.250000 0.860947 H\n0.138818 0.250000 0.865272 H\n0.689928 0.750000 0.606663 O\n0.393200 0.750000 0.083203 O\n0.916845 0.750000 0.310018 O\n0.310071 0.250000 0.393339 O\n0.606799 0.250000 0.916798 O\n0.083155 0.250000 0.689984 O\n",
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"volume": 122.40000934767507,
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"formula_full": "Tb2 H6 O6",
"formula_reduced": "Tb(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 176
}
]
}