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{
"id": "jvasp-119574",
"created_at": "2022-09-04T14:38:53.123275Z",
"updated_at": "2022-09-04T14:38:53.123301Z",
"structure_string": "Dy3 Ga8 Ir3\n1.0\n7.859456 0.004438 -2.201204\n-0.806571 3.974499 -7.083019\n-0.012994 -0.004438 8.161873\nDy Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000001 Dy\n0.168961 0.168961 0.000000 Dy\n0.831040 0.831040 0.000001 Dy\n0.091236 0.375426 0.715810 Ga\n0.908765 0.624575 0.284191 Ga\n0.659617 0.375426 0.284191 Ga\n0.340384 0.624574 0.715810 Ga\n0.797743 0.169751 0.627993 Ga\n0.202258 0.830250 0.372008 Ga\n0.541759 0.169751 0.372008 Ga\n0.458242 0.830250 0.627992 Ga\n0.000000 0.500000 0.500000 Ir\n0.778683 -0.000000 0.778683 Ir\n0.221318 -0.000000 0.221318 Ir\n",
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{
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"created_at": "2022-09-04T14:38:50.138828Z",
"updated_at": "2022-09-04T14:38:50.138842Z",
"structure_string": "Fe4 S4 O16 F4\n1.0\n6.966962 -0.000005 -0.000006\n-0.000008 6.463328 -3.633736\n0.000003 -0.032742 7.367861\nFe S O F\n4 4 16 4\ndirect\n0.749999 0.750001 -0.000001 Fe\n0.250000 0.750001 0.500000 Fe\n0.250000 0.250000 -0.000000 Fe\n0.749999 0.250001 0.499999 Fe\n0.857285 0.500001 0.250000 S\n0.357286 0.000001 0.250000 S\n0.642714 0.000001 0.750000 S\n0.142713 0.500001 0.750000 S\n0.268619 0.397946 0.833769 O\n0.768619 0.897945 0.833769 O\n0.231379 0.102056 0.166231 O\n0.731380 0.602056 0.166231 O\n0.768620 0.102057 0.666231 O\n0.268619 0.602056 0.666231 O\n0.731380 0.397946 0.333768 O\n0.231379 0.897945 0.333769 O\n0.478662 0.157804 0.421376 O\n0.521337 0.842198 0.578623 O\n0.978662 0.657804 0.421375 O\n0.021337 0.657803 0.921375 O\n0.521337 0.157804 0.921376 O\n0.478662 0.842198 0.078623 O\n0.978662 0.342198 0.078624 O\n0.021337 0.342198 0.578624 O\n0.161585 0.000001 0.750000 F\n0.338415 0.500000 0.250000 F\n0.838414 0.000001 0.250000 F\n0.661584 0.500001 0.750000 F\n",
"nsites": 28,
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"elements": [
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"O",
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],
"chemical_system": "F-Fe-O-S",
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"density_atomic": 0.08460642919454722,
"volume": 330.94411697266816,
"volume_molar": 7.117828771797545,
"formula_full": "Fe4 S4 O16 F4",
"formula_reduced": "FeSO4F",
"formula_anonymous": "ABCD4",
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"spacegroup": 15
},
{
"id": "jvasp-119568",
"created_at": "2022-09-04T14:38:53.403402Z",
"updated_at": "2022-09-04T14:38:53.403431Z",
"structure_string": "Zn4 Sn2 O8\n1.0\n5.348834 -0.000000 3.088151\n1.782945 5.042929 3.088151\n-0.000000 -0.000000 6.176302\nZn Sn O\n4 2 8\ndirect\n0.624999 0.125000 0.125000 Zn\n0.124999 0.625000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.125000 0.125000 0.125000 Zn\n0.499999 0.500000 0.500000 Sn\n0.749999 0.750000 0.750000 Sn\n0.896799 0.367734 0.367734 O\n0.367733 0.896800 0.367734 O\n0.367733 0.367734 0.896800 O\n0.367733 0.367734 0.367734 O\n0.353199 0.882266 0.882266 O\n0.882265 0.353200 0.882266 O\n0.882265 0.882266 0.353200 O\n0.882265 0.882266 0.882266 O\n",
"nsites": 14,
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"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 6.250022831394237,
"density_atomic": 0.08403448420101528,
"volume": 166.59827371000696,
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"formula_full": "Zn4 Sn2 O8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 0.8996894999999998,
"spacegroup": 227
},
{
"id": "jvasp-119567",
"created_at": "2022-09-04T14:38:35.575851Z",
"updated_at": "2022-09-04T14:38:35.575869Z",
"structure_string": "Cu5 Sn2 Se7\n1.0\n6.951253 0.013748 0.900698\n4.597666 5.213594 0.900698\n-0.003602 -0.001630 9.050629\nCu Sn Se\n5 2 7\ndirect\n0.732141 0.267860 0.500000 Cu\n0.886968 0.405147 0.074244 Cu\n0.594853 0.113032 0.925756 Cu\n0.448915 0.978348 0.357919 Cu\n0.021652 0.551085 0.642081 Cu\n0.148945 0.702350 0.224374 Sn\n0.297650 0.851055 0.775626 Sn\n0.354223 0.349412 0.443183 Se\n0.650588 0.645777 0.556818 Se\n0.514150 0.485850 0.000000 Se\n0.048803 0.114176 0.292224 Se\n0.885824 0.951196 0.707776 Se\n0.742433 0.809541 0.138551 Se\n0.190459 0.257568 0.861449 Se\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Cu-Se-Sn",
"density": 5.618106901712123,
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"volume": 327.4521912627727,
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"formula_full": "Cu5 Sn2 Se7",
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"formula_anonymous": "A2B5C7",
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},
{
"id": "jvasp-119566",
"created_at": "2022-09-04T14:38:52.034316Z",
"updated_at": "2022-09-04T14:38:52.034341Z",
"structure_string": "Bi4 Pt4 Se4\n1.0\n6.563512 0.000000 0.000000\n0.000000 6.563512 0.000000\n0.000000 0.000000 6.563512\nBi Pt Se\n4 4 4\ndirect\n0.128906 0.628906 0.871094 Bi\n0.628906 0.871094 0.128906 Bi\n0.871094 0.128906 0.628906 Bi\n0.371094 0.371094 0.371094 Bi\n0.489118 0.989118 0.510882 Pt\n0.989118 0.510882 0.489118 Pt\n0.510882 0.489118 0.989118 Pt\n0.010882 0.010882 0.010882 Pt\n0.879370 0.379370 0.120630 Se\n0.379370 0.120630 0.879370 Se\n0.120630 0.879370 0.379370 Se\n0.620629 0.620629 0.620629 Se\n",
"nsites": 12,
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"elements": [
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"Pt",
"Se"
],
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"density": 11.34669308137615,
"density_atomic": 0.042439708793290266,
"volume": 282.75406078887147,
"volume_molar": 14.18987295443484,
"formula_full": "Bi4 Pt4 Se4",
"formula_reduced": "BiPtSe",
"formula_anonymous": "ABC",
"energy_above_hull": 1.3342796888888886,
"spacegroup": 198
},
{
"id": "jvasp-119565",
"created_at": "2022-09-04T14:38:51.628598Z",
"updated_at": "2022-09-04T14:38:51.628625Z",
"structure_string": "Yb1 P4 Rh6\n1.0\n7.028132 0.000000 0.000000\n-3.514066 6.086541 0.000000\n-0.000000 -0.000000 3.704204\nYb P Rh\n1 4 6\ndirect\n0.000000 0.000000 0.499999 Yb\n0.666666 0.333333 0.499999 P\n0.193755 0.372536 -0.000000 P\n0.178781 0.806244 -0.000000 P\n0.627463 0.821219 -0.000000 P\n0.487307 0.932210 0.499999 Rh\n0.444901 0.512692 0.499999 Rh\n0.067790 0.555098 0.499999 Rh\n0.789976 0.605144 -0.000000 Rh\n0.815167 0.210024 -0.000000 Rh\n0.394856 0.184833 -0.000000 Rh\n",
"nsites": 11,
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"elements": [
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"P",
"Rh"
],
"chemical_system": "P-Rh-Yb",
"density": 9.582190068099099,
"density_atomic": 0.0694204344496291,
"volume": 158.45478477927864,
"volume_molar": 8.674881982148378,
"formula_full": "Yb1 P4 Rh6",
"formula_reduced": "Yb(P2Rh3)2",
"formula_anonymous": "AB4C6",
"energy_above_hull": 3.0552446090909093,
"spacegroup": 174
},
{
"id": "jvasp-119564",
"created_at": "2022-09-04T14:38:51.391727Z",
"updated_at": "2022-09-04T14:38:51.391750Z",
"structure_string": "Er2 Co6 Si4\n1.0\n5.742328 -0.001269 -2.421828\n-1.415462 4.514066 -4.057000\n-0.037125 0.001269 6.232030\nEr Co Si\n2 6 4\ndirect\n0.250000 0.535077 0.285077 Er\n0.750000 0.464924 0.714923 Er\n-0.000000 0.000000 0.500000 Co\n0.500000 -0.000000 -0.000000 Co\n0.722113 0.000000 0.722113 Co\n0.222113 0.500000 0.722113 Co\n0.277887 0.000000 0.277887 Co\n0.777887 0.500000 0.277887 Co\n0.080761 0.876418 0.795656 Si\n0.919239 0.123583 0.204344 Si\n0.580762 0.785107 0.204345 Si\n0.419238 0.214894 0.795656 Si\n",
"nsites": 12,
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"elements": [
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"Co",
"Si"
],
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"density": 8.247733794627274,
"density_atomic": 0.0744607831218958,
"volume": 161.15865959071954,
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"formula_full": "Er2 Co6 Si4",
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"formula_anonymous": "AB2C3",
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"spacegroup": 74
},
{
"id": "jvasp-119563",
"created_at": "2022-09-04T14:38:51.362410Z",
"updated_at": "2022-09-04T14:38:51.362426Z",
"structure_string": "Co4 Te8\n1.0\n6.340216 0.000000 0.000000\n0.000000 6.340216 0.000000\n0.000000 0.000000 6.340216\nCo Te\n4 8\ndirect\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 0.500000 Co\n-0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.134967 0.865033 0.365033 Te\n0.865033 0.365033 0.134967 Te\n0.365033 0.134967 0.865033 Te\n0.634968 0.634968 0.634968 Te\n0.865033 0.134967 0.634968 Te\n0.134967 0.634968 0.865033 Te\n0.634968 0.865033 0.134967 Te\n0.365033 0.365033 0.365033 Te\n",
"nsites": 12,
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],
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"density": 8.186735493349381,
"density_atomic": 0.04708353746843815,
"volume": 254.86615163620718,
"volume_molar": 12.790332000939534,
"formula_full": "Co4 Te8",
"formula_reduced": "CoTe2",
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"spacegroup": 205
},
{
"id": "jvasp-119562",
"created_at": "2022-09-04T14:38:35.511270Z",
"updated_at": "2022-09-04T14:38:35.511297Z",
"structure_string": "Cu4 Te8\n1.0\n6.662321 -0.000000 0.000000\n0.000000 6.662321 0.000000\n-0.000000 -0.000000 6.662321\nCu Te\n4 8\ndirect\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.123147 0.876853 0.376853 Te\n0.876853 0.376853 0.123147 Te\n0.376853 0.123147 0.876853 Te\n0.623147 0.623147 0.623147 Te\n0.876853 0.123147 0.623147 Te\n0.123147 0.623147 0.876853 Te\n0.623147 0.876853 0.123147 Te\n0.376853 0.376853 0.376853 Te\n",
"nsites": 12,
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"elements": [
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"density": 7.159408959748249,
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"volume": 295.71725168838253,
"volume_molar": 14.84042429023156,
"formula_full": "Cu4 Te8",
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"formula_anonymous": "AB2",
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},
{
"id": "jvasp-119560",
"created_at": "2022-09-04T14:38:50.268468Z",
"updated_at": "2022-09-04T14:38:50.268495Z",
"structure_string": "Sm4 Ga4 Pd4\n1.0\n4.508330 -0.000000 0.000000\n0.000000 7.071324 0.000000\n-0.000000 -0.000000 7.711077\nSm Ga Pd\n4 4 4\ndirect\n0.250000 0.017597 0.300331 Sm\n0.250000 0.517597 0.199669 Sm\n0.750000 0.982402 0.699669 Sm\n0.750000 0.482403 0.800332 Sm\n0.250000 0.677963 0.578519 Ga\n0.250000 0.177963 0.921482 Ga\n0.750000 0.322037 0.421482 Ga\n0.750000 0.822036 0.078519 Ga\n0.250000 0.285562 0.593459 Pd\n0.250000 0.785562 0.906542 Pd\n0.750000 0.714438 0.406542 Pd\n0.750000 0.214438 0.093458 Pd\n",
"nsites": 12,
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"elements": [
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],
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"density": 8.82195403115859,
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"volume": 245.82807162548605,
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"formula_full": "Sm4 Ga4 Pd4",
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{
"id": "jvasp-11956",
"created_at": "2022-09-04T14:36:49.012003Z",
"updated_at": "2022-09-04T14:36:49.012023Z",
"structure_string": "Al1 Ni1\n1.0\n2.894935 -0.000000 -0.000000\n-0.000000 2.894935 0.000000\n-0.000000 -0.000000 2.894935\nAl Ni\n1 1\ndirect\n0.500001 0.500001 0.500001 Al\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 2,
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"elements": [
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"spacegroup": 221
},
{
"id": "jvasp-119558",
"created_at": "2022-09-04T14:38:52.185130Z",
"updated_at": "2022-09-04T14:38:52.185161Z",
"structure_string": "Pr4 Mg4 Sn4\n1.0\n4.646647 0.000000 0.000000\n0.000000 7.715369 0.000000\n0.000000 0.000000 9.109362\nPr Mg Sn\n4 4 4\ndirect\n0.250000 0.019926 0.317409 Pr\n0.250000 0.519926 0.182591 Pr\n0.750000 0.980074 0.682591 Pr\n0.750000 0.480074 0.817409 Pr\n0.250000 0.155803 0.930988 Mg\n0.250000 0.655803 0.569011 Mg\n0.750000 0.844197 0.069011 Mg\n0.750000 0.344197 0.430988 Mg\n0.250000 0.271420 0.611209 Sn\n0.250000 0.771420 0.888790 Sn\n0.750000 0.728580 0.388790 Sn\n0.750000 0.228580 0.111210 Sn\n",
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],
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"density": 5.774638273958915,
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"volume": 326.57605886325183,
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"formula_full": "Pr4 Mg4 Sn4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
}
]
}