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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_full&page=1549",
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"results": [
{
"id": "jvasp-12675",
"created_at": "2022-09-04T14:37:06.492977Z",
"updated_at": "2022-09-04T14:37:06.493001Z",
"structure_string": "Pb2 W2 O8\n1.0\n5.091381 0.000000 -2.107150\n-0.872078 5.016138 -2.107150\n-0.006095 -0.007246 7.189851\nPb W O\n2 2 8\ndirect\n0.375000 0.124999 0.750000 Pb\n0.625000 0.875000 0.250000 Pb\n0.875000 0.625000 0.750000 W\n0.125000 0.375000 0.250000 W\n0.190576 0.564089 0.915707 O\n0.351619 0.690576 0.415707 O\n0.064089 0.225131 0.415707 O\n0.725131 0.851618 0.915707 O\n0.274869 0.148381 0.084293 O\n0.935911 0.774869 0.584293 O\n0.648381 0.309424 0.584293 O\n0.809424 0.435911 0.084293 O\n",
"nsites": 12,
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],
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"density": 8.237004285400014,
"density_atomic": 0.06540698957344754,
"volume": 183.46663068057623,
"volume_molar": 9.207182289344706,
"formula_full": "Pb2 W2 O8",
"formula_reduced": "PbWO4",
"formula_anonymous": "ABC4",
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"spacegroup": 88
},
{
"id": "jvasp-52952",
"created_at": "2022-09-04T14:36:41.481165Z",
"updated_at": "2022-09-04T14:36:41.481198Z",
"structure_string": "Pb2 W2 O8\n1.0\n5.508428 0.017581 0.006524\n-0.017461 5.508437 -0.022295\n-2.753191 -2.738911 6.052653\nPb W O\n2 2 8\ndirect\n0.624481 0.873221 0.248208 Pb\n0.374464 0.123234 0.748203 Pb\n0.124501 0.373206 0.248211 W\n0.874474 0.623231 0.748210 W\n0.274441 0.434101 0.082490 O\n0.063636 0.688882 0.413974 O\n0.647873 0.773158 0.582441 O\n0.724491 0.562369 0.913919 O\n0.351102 0.223230 0.413939 O\n0.190165 0.849872 0.913990 O\n0.808783 0.146622 0.082452 O\n0.935377 0.307541 0.582482 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "O-Pb-W",
"density": 8.239078758856323,
"density_atomic": 0.06542346219614215,
"volume": 183.4204366015287,
"volume_molar": 9.204864062292184,
"formula_full": "Pb2 W2 O8",
"formula_reduced": "PbWO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.943234136666667,
"spacegroup": 88
},
{
"id": "jvasp-116785",
"created_at": "2022-09-04T14:38:51.512999Z",
"updated_at": "2022-09-04T14:38:51.513019Z",
"structure_string": "Pb2 W2 O8\n1.0\n5.082181 -0.005597 -5.083155\n-0.875628 5.006183 -5.083155\n0.004708 0.005597 7.187976\nPb W O\n2 2 8\ndirect\n0.500000 0.499999 -0.000001 Pb\n0.250000 0.750000 0.499999 Pb\n0.000000 0.000000 0.000000 W\n0.750000 0.250000 0.499999 W\n0.684133 0.061014 0.910879 O\n0.523253 0.934132 0.123117 O\n0.811014 0.400136 0.876881 O\n0.150136 0.773253 0.089120 O\n0.599864 0.476746 0.410878 O\n0.938986 0.849863 0.623117 O\n0.226746 0.315868 0.376881 O\n0.065868 0.188986 0.589122 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pb",
"W",
"O"
],
"chemical_system": "O-Pb-W",
"density": 8.252007800053574,
"density_atomic": 0.06552612690693782,
"volume": 183.1330580097121,
"volume_molar": 9.190442109531098,
"formula_full": "Pb2 W2 O8",
"formula_reduced": "PbWO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.9541374700000005,
"spacegroup": 88
},
{
"id": "jvasp-57803",
"created_at": "2022-09-04T14:38:04.095563Z",
"updated_at": "2022-09-04T14:38:04.095591Z",
"structure_string": "Pb2 Se4 O12\n1.0\n0.000000 4.865816 -0.161544\n8.849172 0.000000 0.000000\n0.000000 -2.246455 -6.682873\nPb Se O\n2 4 12\ndirect\n0.500001 0.500000 0.499999 Pb\n0.500000 0.000000 -0.000000 Pb\n0.113455 0.655361 0.818510 Se\n0.886546 0.344639 0.181488 Se\n0.113455 0.844638 0.318511 Se\n0.886547 0.155361 0.681488 Se\n0.854526 0.662797 0.587255 O\n0.769977 0.163121 0.210608 O\n0.769978 0.336879 0.710608 O\n0.382069 0.546281 0.773824 O\n0.617933 0.046281 0.726175 O\n0.230024 0.836878 0.789391 O\n0.230024 0.663121 0.289391 O\n0.145476 0.337203 0.412744 O\n0.145476 0.162797 0.912744 O\n0.382069 0.953719 0.273824 O\n0.617932 0.453719 0.226175 O\n0.854525 0.837203 0.087255 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pb",
"Se",
"O"
],
"chemical_system": "O-Pb-Se",
"density": 5.26317964125966,
"density_atomic": 0.06186300853798904,
"volume": 290.9654804283646,
"volume_molar": 9.734639330225757,
"formula_full": "Pb2 Se4 O12",
"formula_reduced": "Pb(SeO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.2078509503703705,
"spacegroup": 14
},
{
"id": "jvasp-37705",
"created_at": "2022-09-04T14:37:31.103151Z",
"updated_at": "2022-09-04T14:37:31.103167Z",
"structure_string": "Pb2 Se4\n1.0\n-3.245095 3.245095 3.911471\n3.245095 -3.245095 3.911471\n3.245095 3.245095 -3.911471\nPb Se\n2 4\ndirect\n0.250001 0.250001 0.000000 Pb\n0.750000 0.750000 0.000000 Pb\n0.631492 0.131492 0.762982 Se\n0.368508 0.868509 0.237018 Se\n0.868509 0.631491 0.500001 Se\n0.131492 0.368510 0.500001 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pb",
"Se"
],
"chemical_system": "Pb-Se",
"density": 7.359694366065225,
"density_atomic": 0.036416341563053393,
"volume": 164.76119627808433,
"volume_molar": 16.536918596210196,
"formula_full": "Pb2 Se4",
"formula_reduced": "PbSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7772591844444444,
"spacegroup": 140
},
{
"id": "jvasp-12334",
"created_at": "2022-09-04T14:37:06.600314Z",
"updated_at": "2022-09-04T14:37:06.600341Z",
"structure_string": "Pb2 Se2 O6\n1.0\n0.000000 4.535888 -0.011069\n5.575099 0.000000 0.000000\n0.000000 -1.918057 -6.357515\nPb Se O\n2 2 6\ndirect\n0.641107 0.250000 0.304018 Pb\n0.358893 0.750000 0.695982 Pb\n0.083726 0.750000 0.157751 Se\n0.916274 0.250000 0.842249 Se\n0.803220 0.012489 0.666827 O\n0.196779 0.512489 0.333173 O\n0.196779 0.987511 0.333173 O\n0.803220 0.487511 0.666827 O\n0.307660 0.250000 0.884299 O\n0.692339 0.750000 0.115700 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pb",
"Se",
"O"
],
"chemical_system": "O-Pb-Se",
"density": 6.897779199953634,
"density_atomic": 0.06215528645994039,
"volume": 160.88736082722562,
"volume_molar": 9.688863334064628,
"formula_full": "Pb2 Se2 O6",
"formula_reduced": "PbSeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.6631689373333334,
"spacegroup": 11
},
{
"id": "jvasp-8506",
"created_at": "2022-09-04T14:37:05.764964Z",
"updated_at": "2022-09-04T14:37:05.764981Z",
"structure_string": "Pb2 Se2\n1.0\n4.323732 0.050792 -0.731636\n-0.174464 4.320509 -0.731636\n-1.007904 -1.061838 7.113685\nPb Se\n2 2\ndirect\n0.850389 0.850387 0.717514 Pb\n0.132873 0.132873 0.282485 Pb\n0.347533 0.347532 0.712325 Se\n0.635208 0.635208 0.287675 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pb",
"Se"
],
"chemical_system": "Pb-Se",
"density": 7.524103826443662,
"density_atomic": 0.03166844587039204,
"volume": 126.30869277168232,
"volume_molar": 19.016218177066637,
"formula_full": "Pb2 Se2",
"formula_reduced": "PbSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.2954970933333333,
"spacegroup": 139
},
{
"id": "jvasp-79490",
"created_at": "2022-09-04T14:36:43.011580Z",
"updated_at": "2022-09-04T14:36:43.011608Z",
"structure_string": "Pb2 Se2\n1.0\n-4.301447 0.000000 0.000000\n0.000000 0.000000 -4.485391\n2.150723 -6.055524 -0.000000\nPb Se\n2 2\ndirect\n0.629732 0.750000 0.259464 Pb\n0.370269 0.250000 0.740535 Pb\n0.864921 0.750000 0.729839 Se\n0.135080 0.250000 0.270160 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pb",
"Se"
],
"chemical_system": "Pb-Se",
"density": 8.134322880374594,
"density_atomic": 0.0342368167387706,
"volume": 116.83329178995497,
"volume_molar": 17.58966321533153,
"formula_full": "Pb2 Se2",
"formula_reduced": "PbSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.2726670933333334,
"spacegroup": 63
},
{
"id": "jvasp-103435",
"created_at": "2022-09-04T14:36:41.774182Z",
"updated_at": "2022-09-04T14:36:41.774211Z",
"structure_string": "Pb2 Se1 S1\n1.0\n4.121976 0.000709 6.212839\n1.874088 3.671305 6.212839\n0.001157 0.000709 7.455874\nPb Se S\n2 1 1\ndirect\n0.246856 0.246856 0.246855 Pb\n0.753146 0.753146 0.753142 Pb\n0.000000 0.000000 0.000000 Se\n0.500001 0.500001 0.499998 S\n",
"nsites": 4,
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"elements": [
"Pb",
"Se",
"S"
],
"chemical_system": "Pb-S-Se",
"density": 7.735941674712695,
"density_atomic": 0.03546609292848222,
"volume": 112.78377937107551,
"volume_molar": 16.979994870435025,
"formula_full": "Pb2 Se1 S1",
"formula_reduced": "Pb2SeS",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.7915062516666667,
"spacegroup": 166
},
{
"id": "jvasp-104705",
"created_at": "2022-09-04T14:36:55.307294Z",
"updated_at": "2022-09-04T14:36:55.307304Z",
"structure_string": "Pb2 Se1 S1\n1.0\n4.314001 -0.000000 0.000000\n0.000000 4.314001 0.000000\n0.000000 -0.000000 6.101364\nPb Se S\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.500000 0.500000 -0.000000 Se\n0.000000 0.000000 0.500000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
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],
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"density": 7.683735600366935,
"density_atomic": 0.03522674967047521,
"volume": 113.55007309551871,
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"formula_full": "Pb2 Se1 S1",
"formula_reduced": "Pb2SeS",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.7902312516666666,
"spacegroup": 123
},
{
"id": "jvasp-35319",
"created_at": "2022-09-04T14:37:33.608947Z",
"updated_at": "2022-09-04T14:37:33.608972Z",
"structure_string": "Pb2 S4\n1.0\n-3.083233 -3.083233 3.780668\n-3.083233 3.083233 -3.780668\n3.083233 -3.083233 -3.780668\nPb S\n2 4\ndirect\n0.000000 0.750000 0.750000 Pb\n0.000000 0.250000 0.250000 Pb\n0.259960 0.879979 0.379980 S\n0.740039 0.120020 0.620020 S\n0.500000 0.620021 0.879979 S\n0.500000 0.379979 0.120020 S\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.268096644487244,
"density_atomic": 0.04173592338123011,
"volume": 143.76104597456634,
"volume_molar": 14.429154244394498,
"formula_full": "Pb2 S4",
"formula_reduced": "PbS2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.0615036066666668,
"spacegroup": 140
},
{
"id": "jvasp-12365",
"created_at": "2022-09-04T14:38:34.045201Z",
"updated_at": "2022-09-04T14:38:34.045218Z",
"structure_string": "Pb2 S2 O6\n1.0\n0.000000 4.518077 -0.029107\n5.359993 0.000000 0.000000\n0.000000 -1.795207 -6.119262\nPb S O\n2 2 6\ndirect\n0.647764 0.250000 0.279718 Pb\n0.352236 0.750000 0.720282 Pb\n0.084645 0.750000 0.172312 S\n0.915355 0.250000 0.827689 S\n0.804343 0.023815 0.674996 O\n0.195657 0.523815 0.325004 O\n0.195657 0.976184 0.325004 O\n0.804343 0.476184 0.674996 O\n0.267493 0.250000 0.867398 O\n0.732507 0.750000 0.132602 O\n",
"nsites": 10,
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],
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"density": 6.4257252353167145,
"density_atomic": 0.0673539490361698,
"volume": 148.46939404592138,
"volume_molar": 8.941035894964445,
"formula_full": "Pb2 S2 O6",
"formula_reduced": "PbSO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.715932264,
"spacegroup": 11
}
]
}