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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=1241",
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"results": [
{
"id": "jvasp-60687",
"created_at": "2022-09-04T14:37:03.959580Z",
"updated_at": "2022-09-04T14:37:03.959607Z",
"structure_string": "Ba1 Sb2 F12\n1.0\n4.833144 -0.977672 -0.827215\n-3.228962 5.703053 0.933293\n-1.774831 -0.588327 9.179899\nBa Sb F\n1 2 12\ndirect\n0.276616 0.087368 0.865214 Ba\n0.088268 0.489691 0.584407 Sb\n0.464792 0.684978 0.145996 Sb\n0.368362 0.916936 0.161199 F\n0.507735 0.628371 0.772692 F\n0.045452 0.546453 0.957670 F\n0.116680 0.400269 0.245785 F\n0.531239 0.463510 0.081440 F\n0.184687 0.257705 0.569236 F\n0.890270 0.847514 0.315785 F\n0.021859 0.711204 0.648941 F\n0.662646 0.327015 0.414669 F\n-0.207056 0.215213 0.717170 F\n0.436186 0.774249 0.484500 F\n0.760258 0.959518 0.013290 F\n",
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"formula_full": "Ba1 Sb2 F12",
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{
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"created_at": "2022-09-04T14:36:47.069016Z",
"updated_at": "2022-09-04T14:36:47.069053Z",
"structure_string": "Ho2 Pu6\n1.0\n6.795965 0.000000 0.000000\n-3.397984 5.885478 0.000000\n-0.000000 -0.000000 5.459800\nHo Pu\n2 6\ndirect\n0.333334 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.163820 0.327639 0.250000 Pu\n0.672362 0.836180 0.250000 Pu\n0.163821 0.836180 0.250000 Pu\n0.836181 0.672361 0.750000 Pu\n0.327639 0.163820 0.750000 Pu\n0.836181 0.163820 0.750000 Pu\n",
"nsites": 8,
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"volume": 218.37836412913498,
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"formula_full": "Ho2 Pu6",
"formula_reduced": "HoPu3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-103574",
"created_at": "2022-09-04T14:36:44.531450Z",
"updated_at": "2022-09-04T14:36:44.531471Z",
"structure_string": "Rb3 Y1 F6\n1.0\n5.853719 -0.000000 3.379646\n1.951240 5.518939 3.379646\n-0.000000 -0.000000 6.759292\nRb Y F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.773634 0.226366 0.226367 F\n0.226366 0.226366 0.773634 F\n0.226366 0.773634 0.773634 F\n0.226366 0.773634 0.226367 F\n0.773634 0.226366 0.773634 F\n0.773634 0.773634 0.226367 F\n",
"nsites": 10,
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"elements": [
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"Y",
"F"
],
"chemical_system": "F-Rb-Y",
"density": 3.4926619833270096,
"density_atomic": 0.04579428967279711,
"volume": 218.36783737558957,
"volume_molar": 13.150418541325893,
"formula_full": "Rb3 Y1 F6",
"formula_reduced": "Rb3YF6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-117527",
"created_at": "2022-09-04T14:38:44.529108Z",
"updated_at": "2022-09-04T14:38:44.529143Z",
"structure_string": "Ba1 Br1 Cl1\n1.0\n6.238986 0.001208 0.000000\n0.001181 5.922036 0.000000\n0.000000 0.000000 5.909993\nBa Br Cl\n1 1 1\ndirect\n-0.047623 -0.054212 0.000000 Ba\n0.452383 -0.054442 0.000000 Br\n-0.047663 0.445810 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"Br",
"Cl"
],
"chemical_system": "Ba-Br-Cl",
"density": 1.9215639245897633,
"density_atomic": 0.013738814215245039,
"volume": 218.3594561364038,
"volume_molar": 43.83304603768231,
"formula_full": "Ba1 Br1 Cl1",
"formula_reduced": "BaBrCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.2085833333333333,
"spacegroup": 47
},
{
"id": "jvasp-105403",
"created_at": "2022-09-04T14:37:01.981316Z",
"updated_at": "2022-09-04T14:37:01.981336Z",
"structure_string": "Sr3 Pb1 S4\n1.0\n4.259850 -0.000000 0.000000\n0.000000 6.013365 0.000000\n-0.000000 -0.000000 8.523382\nSr Pb S\n3 1 4\ndirect\n0.500000 0.500000 0.248677 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.751322 Sr\n0.000000 0.000000 0.000000 Pb\n-0.000000 0.500000 0.500000 S\n0.500000 0.000000 0.747270 S\n-0.000000 0.500000 -0.000000 S\n0.500000 0.000000 0.252730 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sr",
"density": 4.55049658057118,
"density_atomic": 0.036640902454296666,
"volume": 218.33523369078173,
"volume_molar": 16.435568876917277,
"formula_full": "Sr3 Pb1 S4",
"formula_reduced": "Sr3PbS4",
"formula_anonymous": "AB3C4",
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"spacegroup": 47
},
{
"id": "jvasp-34454",
"created_at": "2022-09-04T14:37:10.234979Z",
"updated_at": "2022-09-04T14:37:10.235006Z",
"structure_string": "Si4 O8\n1.0\n4.778095 0.000000 1.828704\n1.926448 6.440573 2.123047\n0.043719 -0.321925 7.042299\nSi O\n4 8\ndirect\n0.593101 0.257948 0.556519 Si\n0.407570 0.742050 0.443481 Si\n0.907570 0.943480 0.242051 Si\n0.093101 0.056519 0.757949 Si\n0.765609 0.148579 0.729798 O\n0.068299 -0.000000 -0.000000 O\n0.265608 0.229798 0.648580 O\n0.643986 0.851420 0.270201 O\n0.276861 0.848065 0.651934 O\n0.776861 0.151933 0.348066 O\n0.568300 0.499999 0.500000 O\n0.143985 0.770201 0.351421 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.8278843851563766,
"density_atomic": 0.05496166418293202,
"volume": 218.33400022349616,
"volume_molar": 10.956984016998044,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4008785333333336,
"spacegroup": 46
},
{
"id": "jvasp-66454",
"created_at": "2022-09-04T14:35:49.014400Z",
"updated_at": "2022-09-04T14:35:49.014434Z",
"structure_string": "Ba4 Fe1 W1\n1.0\n0.000000 4.779272 4.779272\n4.779272 0.000000 4.779272\n4.779272 4.779272 0.000000\nBa Fe W\n4 1 1\ndirect\n0.124825 0.625058 0.625058 Ba\n0.625058 0.625058 0.625058 Ba\n0.625058 0.124825 0.625058 Ba\n0.625058 0.625058 0.124825 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"W"
],
"chemical_system": "Ba-Fe-W",
"density": 6.000770369346355,
"density_atomic": 0.027481220121189375,
"volume": 218.3309173879694,
"volume_molar": 21.913658612838052,
"formula_full": "Ba4 Fe1 W1",
"formula_reduced": "Ba4FeW",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.2226648966666667,
"spacegroup": 216
},
{
"id": "jvasp-66510",
"created_at": "2022-09-04T14:36:16.956776Z",
"updated_at": "2022-09-04T14:36:16.956797Z",
"structure_string": "Ba4 Sn1 Ir1\n1.0\n-0.000000 4.779219 4.779219\n4.779219 0.000000 4.779219\n4.779219 4.779219 -0.000000\nBa Sn Ir\n4 1 1\ndirect\n0.126632 0.624456 0.624456 Ba\n0.624456 0.624456 0.624456 Ba\n0.624456 0.126632 0.624456 Ba\n0.624456 0.624456 0.126632 Ba\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 6,
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"elements": [
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"Sn",
"Ir"
],
"chemical_system": "Ba-Ir-Sn",
"density": 6.542826663547006,
"density_atomic": 0.0274821344049784,
"volume": 218.32365389032876,
"volume_molar": 21.912929582751357,
"formula_full": "Ba4 Sn1 Ir1",
"formula_reduced": "Ba4SnIr",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.8519894466666664,
"spacegroup": 216
},
{
"id": "jvasp-13148",
"created_at": "2022-09-04T14:36:49.893863Z",
"updated_at": "2022-09-04T14:36:49.893873Z",
"structure_string": "Sr4 Ti3 O10\n1.0\n3.891049 -0.000000 -0.534911\n-0.073535 3.890354 -0.534911\n0.000383 0.000391 14.422360\nSr Ti O\n4 3 10\ndirect\n0.702421 0.702421 0.404843 Sr\n0.431467 0.431467 0.862936 Sr\n0.568531 0.568532 0.137064 Sr\n0.297577 0.297578 0.595157 Sr\n0.140203 0.140203 0.280406 Ti\n0.859795 0.859796 0.719594 Ti\n0.000000 0.000000 0.000000 Ti\n0.861073 0.361073 0.722146 O\n0.138925 0.638926 0.277854 O\n0.930476 0.930477 0.860956 O\n0.069522 0.069522 0.139044 O\n-0.000001 0.499999 -0.000000 O\n0.500000 0.000000 0.000000 O\n0.209648 0.209648 0.419296 O\n0.790350 0.790351 0.580704 O\n0.638926 0.138926 0.277854 O\n0.361072 0.861073 0.722146 O\n",
"nsites": 17,
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"elements": [
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"Ti",
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],
"chemical_system": "O-Sr-Ti",
"density": 4.9748645315275715,
"density_atomic": 0.07786701619530552,
"volume": 218.32093780710326,
"volume_molar": 7.733878931350481,
"formula_full": "Sr4 Ti3 O10",
"formula_reduced": "Sr4Ti3O10",
"formula_anonymous": "A3B4C10",
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"spacegroup": 139
},
{
"id": "jvasp-23327",
"created_at": "2022-09-04T14:37:31.829583Z",
"updated_at": "2022-09-04T14:37:31.829611Z",
"structure_string": "Y4 Si4 Rh4\n1.0\n4.252312 -0.000000 0.000000\n0.000000 6.913286 0.000000\n0.000000 0.000000 7.425980\nY Si Rh\n4 4 4\ndirect\n0.750000 0.500449 0.309954 Y\n0.250000 -0.000448 0.809954 Y\n0.750000 0.000448 0.190046 Y\n0.250000 0.499552 0.690046 Y\n0.250000 0.296446 0.102750 Si\n0.250000 0.796446 0.397250 Si\n0.750000 0.703555 0.897250 Si\n0.750000 0.203554 0.602750 Si\n0.250000 0.655856 0.070765 Rh\n0.250000 0.155855 0.429235 Rh\n0.750000 0.844145 0.570765 Rh\n0.750000 0.344145 0.929235 Rh\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.690593986930175,
"density_atomic": 0.05496899856168071,
"volume": 218.3048684529845,
"volume_molar": 10.955522053476301,
"formula_full": "Y4 Si4 Rh4",
"formula_reduced": "YSiRh",
"formula_anonymous": "ABC",
"energy_above_hull": 2.29529235,
"spacegroup": 62
},
{
"id": "jvasp-119228",
"created_at": "2022-09-04T14:38:49.923527Z",
"updated_at": "2022-09-04T14:38:49.923540Z",
"structure_string": "Zn6 Ga4 N8\n1.0\n6.394453 -0.004368 -0.451940\n-6.879124 6.380427 0.000001\n-0.005315 -0.005731 5.355307\nZn Ga N\n6 4 8\ndirect\n0.228471 0.962447 0.099538 Zn\n0.771530 0.733976 0.400462 Zn\n0.771529 0.037553 0.900463 Zn\n0.228470 0.266024 0.599538 Zn\n0.000000 0.657164 0.750000 Zn\n0.000000 0.342836 0.250000 Zn\n0.573775 0.398959 0.134283 Ga\n0.426225 0.825184 0.365718 Ga\n0.573775 0.174816 0.634283 Ga\n0.426225 0.601041 0.865718 Ga\n0.377247 0.769656 0.994792 N\n0.201092 0.888987 0.487281 N\n0.798909 0.687895 0.012719 N\n0.798908 0.111013 0.512720 N\n0.201091 0.312105 0.987281 N\n0.622753 0.230344 0.005208 N\n0.377247 0.607591 0.494792 N\n0.622752 0.392409 0.505208 N\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.08245573923334838,
"volume": 218.29893428109713,
"volume_molar": 7.303482833326425,
"formula_full": "Zn6 Ga4 N8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 15
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{
"id": "jvasp-42201",
"created_at": "2022-09-04T14:38:10.554619Z",
"updated_at": "2022-09-04T14:38:10.554653Z",
"structure_string": "Fe8 O14 F2\n1.0\n-4.303336 4.303336 5.734500\n0.064390 4.363306 -2.864091\n-4.363306 -0.064390 -2.864091\nFe O F\n8 14 2\ndirect\n0.619688 0.889724 0.871212 Fe\n0.880314 0.628789 0.610277 Fe\n0.500001 0.500000 0.500000 Fe\n0.250001 0.772442 0.727559 Fe\n0.750001 0.227559 0.272442 Fe\n0.119687 0.371212 0.389724 Fe\n0.380313 0.110277 0.128789 Fe\n0.000000 0.000000 0.000000 Fe\n0.000152 0.696428 0.304826 O\n-0.000151 0.303572 0.695174 O\n0.500152 0.804827 0.196428 O\n0.250000 0.059325 0.440675 O\n0.776755 0.024837 0.030831 O\n0.528087 0.274459 0.278208 O\n0.028087 0.778208 0.774459 O\n0.471915 0.725542 0.721792 O\n0.971915 0.221792 0.225542 O\n0.723246 0.469170 0.475163 O\n0.223246 0.975163 0.969170 O\n0.750001 0.940675 0.559326 O\n0.499849 0.195174 0.803573 O\n0.276755 0.530831 0.524837 O\n0.750001 0.549839 0.950162 F\n0.250000 0.450162 0.049839 F\n",
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"elements": [
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],
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"density": 5.391320014971118,
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"volume": 218.29615269536143,
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"formula_full": "Fe8 O14 F2",
"formula_reduced": "Fe4O7F",
"formula_anonymous": "AB4C7",
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"spacegroup": 15
}
]
}