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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=3663",
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"results": [
{
"id": "jvasp-11141",
"created_at": "2022-09-04T14:37:17.117280Z",
"updated_at": "2022-09-04T14:37:17.117290Z",
"structure_string": "K6 Ga2 O6\n1.0\n6.433816 -0.014729 -0.709321\n-1.023388 5.903559 -2.735225\n-0.009122 0.042025 6.586269\nK Ga O\n6 2 6\ndirect\n0.351409 0.626675 0.626676 K\n-0.000000 0.740454 0.259547 K\n0.500000 0.809579 0.190421 K\n0.000000 0.259546 0.740454 K\n0.648591 0.373324 0.373325 K\n0.500000 0.190420 0.809580 K\n0.853045 0.827246 0.827248 Ga\n0.146955 0.172753 0.172753 Ga\n0.733232 0.843860 0.567060 O\n0.160142 0.902863 0.902865 O\n0.839859 0.097136 0.097136 O\n0.266769 0.156139 0.432940 O\n0.266768 0.432940 0.156140 O\n0.733232 0.567059 0.843861 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ga",
"O"
],
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"density": 3.1121357036687307,
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"volume": 250.7946005503059,
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"formula_full": "K6 Ga2 O6",
"formula_reduced": "K3GaO3",
"formula_anonymous": "AB3C3",
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"spacegroup": 12
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{
"id": "jvasp-67685",
"created_at": "2022-09-04T14:35:53.959402Z",
"updated_at": "2022-09-04T14:35:53.959427Z",
"structure_string": "K1 Be1 Hg1\n1.0\n-1.747486 1.747486 6.076909\n1.747486 -1.747486 6.076909\n1.747486 1.747486 -6.076909\nK Be Hg\n1 1 1\ndirect\n0.669542 0.669542 0.000000 K\n0.934981 0.934981 0.000000 Be\n0.395477 0.395477 0.000000 Hg\n",
"nsites": 3,
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"elements": [
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"Be",
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"density": 5.5635960483870015,
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"volume": 74.22840598985982,
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"formula_full": "K1 Be1 Hg1",
"formula_reduced": "KBeHg",
"formula_anonymous": "ABC",
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"spacegroup": 107
},
{
"id": "jvasp-90798",
"created_at": "2022-09-04T14:36:05.026653Z",
"updated_at": "2022-09-04T14:36:05.026679Z",
"structure_string": "Pb4 S4\n1.0\n0.000000 4.233305 -0.000000\n0.000000 -0.000000 4.233195\n11.975915 0.000000 0.000000\nPb S\n4 4\ndirect\n0.250000 0.250047 0.624985 Pb\n0.250000 0.249953 0.124985 Pb\n0.750001 0.749952 0.375015 Pb\n0.750001 0.750046 0.875015 Pb\n0.250000 0.250047 0.875021 S\n0.250000 0.249953 0.375022 S\n0.750001 0.749952 0.124979 S\n0.750001 0.750046 0.624980 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 7.405113576827716,
"density_atomic": 0.03727635577193032,
"volume": 214.61325374580005,
"volume_molar": 16.155390287735063,
"formula_full": "Pb4 S4",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy_above_hull": 0.3970554099999999,
"spacegroup": 225
},
{
"id": "jvasp-90740",
"created_at": "2022-09-04T14:35:47.288787Z",
"updated_at": "2022-09-04T14:35:47.288816Z",
"structure_string": "Pb4 S4\n1.0\n0.000000 4.233324 0.000000\n0.000000 0.000000 5.987537\n8.467369 0.000000 0.000000\nPb S\n4 4\ndirect\n0.749999 0.749989 0.124995 Pb\n0.749999 0.750012 0.624995 Pb\n0.250000 0.250012 0.875005 Pb\n0.250000 0.249988 0.375005 Pb\n0.250000 0.750015 0.874967 S\n0.250000 0.749986 0.374967 S\n0.749999 0.249986 0.125033 S\n0.749999 0.250014 0.625033 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 7.404744156192726,
"density_atomic": 0.03727449615764128,
"volume": 214.623960741586,
"volume_molar": 16.156196275681808,
"formula_full": "Pb4 S4",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy_above_hull": 0.3970454099999998,
"spacegroup": 225
},
{
"id": "jvasp-115393",
"created_at": "2022-09-04T14:38:43.781405Z",
"updated_at": "2022-09-04T14:38:43.781430Z",
"structure_string": "Pb2 S2\n1.0\n7.084387 -1.497015 0.692146\n3.497652 -6.168429 1.792722\n0.855816 2.399816 -3.393363\nPb S\n2 2\ndirect\n0.978109 -0.021941 0.011880 Pb\n0.478108 0.978115 0.511884 Pb\n0.477962 0.478334 0.011947 S\n-0.021949 0.478254 0.512165 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 7.411862630202663,
"density_atomic": 0.03731032960799889,
"volume": 107.20891619093196,
"volume_molar": 16.140679600720883,
"formula_full": "Pb2 S2",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy_above_hull": 0.3969504099999998,
"spacegroup": 225
},
{
"id": "jvasp-25890",
"created_at": "2022-09-04T14:38:07.245649Z",
"updated_at": "2022-09-04T14:38:07.245677Z",
"structure_string": "K8 Pb4 O8\n1.0\n7.371571 -0.006870 0.007132\n-3.634205 -6.571763 -0.031466\n-3.460481 0.874271 -9.281555\nK Pb O\n8 4 8\ndirect\n0.236510 0.728145 0.505876 K\n0.078733 0.071819 0.826728 K\n0.932768 0.450225 0.168141 K\n0.921266 0.928181 0.173272 K\n0.603338 0.568711 0.862415 K\n0.067232 0.549775 0.831860 K\n0.396661 0.431288 0.137586 K\n0.763489 0.271854 0.494124 K\n0.402516 0.939081 0.136964 Pb\n0.706905 0.720139 0.477662 Pb\n0.293095 0.279861 0.522338 Pb\n0.597484 0.060918 0.863036 Pb\n0.499307 0.205105 0.993297 O\n0.813451 0.601134 0.349640 O\n0.944047 0.218373 0.983352 O\n0.500692 0.794895 0.006703 O\n0.055952 0.781627 0.016648 O\n0.186548 0.398865 0.650360 O\n0.662728 0.475271 0.633352 O\n0.337272 0.524729 0.366649 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Pb",
"O"
],
"chemical_system": "K-O-Pb",
"density": 4.68604728844742,
"density_atomic": 0.04445564804782761,
"volume": 449.88659210373,
"volume_molar": 13.546401918426834,
"formula_full": "K8 Pb4 O8",
"formula_reduced": "K2PbO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 2
},
{
"id": "jvasp-90602",
"created_at": "2022-09-04T14:35:43.722281Z",
"updated_at": "2022-09-04T14:35:43.722300Z",
"structure_string": "Ce2 Mg6\n1.0\n3.057920 0.000000 0.000000\n0.000000 11.230505 0.000000\n0.000000 0.000000 5.977944\nCe Mg\n2 6\ndirect\n0.000000 0.000000 0.329307 Ce\n0.500000 0.500000 0.829307 Ce\n0.500000 0.000000 0.827240 Mg\n0.000000 0.243533 0.005059 Mg\n0.500000 0.256467 0.505059 Mg\n0.000000 0.500000 0.327240 Mg\n0.500000 0.743533 0.505059 Mg\n0.000000 0.756467 0.005059 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 3.446233119665117,
"density_atomic": 0.03896841482332486,
"volume": 205.29446825770125,
"volume_molar": 15.45390231371536,
"formula_full": "Ce2 Mg6",
"formula_reduced": "CeMg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.3969025714285715,
"spacegroup": 44
},
{
"id": "jvasp-38242",
"created_at": "2022-09-04T14:38:15.529521Z",
"updated_at": "2022-09-04T14:38:15.529537Z",
"structure_string": "Rb3 Mg3\n1.0\n0.000000 0.000000 5.327265\n5.794760 5.050076 0.000000\n0.000000 10.100157 0.000000\nRb Mg\n3 3\ndirect\n0.500000 0.333335 0.105450 Rb\n0.000000 0.713158 0.570081 Rb\n0.000000 0.953508 0.949905 Rb\n0.500000 0.600080 0.342769 Mg\n0.000000 0.333335 0.422282 Mg\n0.500000 0.066587 0.609515 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Rb",
"Mg"
],
"chemical_system": "Mg-Rb",
"density": 1.7538692548136228,
"density_atomic": 0.019243469294349717,
"volume": 311.7940901520146,
"volume_molar": 31.294464983859356,
"formula_full": "Rb3 Mg3",
"formula_reduced": "RbMg",
"formula_anonymous": "AB",
"energy_above_hull": 0.3969005,
"spacegroup": 38
},
{
"id": "jvasp-46904",
"created_at": "2022-09-04T14:38:07.341742Z",
"updated_at": "2022-09-04T14:38:07.341771Z",
"structure_string": "Li6 Ni1 O1 F6\n1.0\n-0.000000 -2.004860 -2.004860\n-0.000000 2.004860 -2.004860\n14.557043 0.000000 2.004860\nLi Ni O F\n6 1 1 6\ndirect\n0.575489 0.575489 0.150978 Li\n0.146546 0.146546 0.293090 Li\n0.715377 0.715377 0.430754 Li\n0.284623 0.284623 0.569246 Li\n0.853454 0.853454 0.706910 Li\n0.424511 0.424511 0.849022 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 O\n0.077577 0.077577 0.155153 F\n0.646158 0.646158 0.292316 F\n0.215455 0.215455 0.430909 F\n0.784545 0.784545 0.569091 F\n0.353842 0.353842 0.707684 F\n0.922423 0.922423 0.844847 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 3.2683372980398753,
"density_atomic": 0.11963459203815346,
"volume": 117.02300949490568,
"volume_molar": 5.033778823836704,
"formula_full": "Li6 Ni1 O1 F6",
"formula_reduced": "Li6NiOF6",
"formula_anonymous": "ABC6D6",
"energy_above_hull": 0.3966476853571427,
"spacegroup": 139
},
{
"id": "jvasp-122564",
"created_at": "2022-09-04T14:38:54.812756Z",
"updated_at": "2022-09-04T14:38:54.812784Z",
"structure_string": "Ga1 Sn7\n1.0\n6.522970 0.000000 -0.000000\n-0.000000 6.522970 0.000000\n0.000000 0.000000 6.522970\nGa Sn\n1 7\ndirect\n0.000000 0.000000 0.500000 Ga\n0.239070 0.239070 0.739070 Sn\n0.000000 0.500000 0.000000 Sn\n0.239070 0.760930 0.260930 Sn\n0.500000 0.000000 0.000000 Sn\n0.760930 0.239070 0.260930 Sn\n0.500000 0.500000 0.500000 Sn\n0.760930 0.760930 0.739070 Sn\n",
"nsites": 8,
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"elements": [
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"Sn"
],
"chemical_system": "Ga-Sn",
"density": 5.388771164019877,
"density_atomic": 0.028823973082390063,
"volume": 277.54674822700207,
"volume_molar": 20.892819816291087,
"formula_full": "Ga1 Sn7",
"formula_reduced": "GaSn7",
"formula_anonymous": "AB7",
"energy_above_hull": 0.3966476666666667,
"spacegroup": 215
},
{
"id": "jvasp-106111",
"created_at": "2022-09-04T14:36:22.091028Z",
"updated_at": "2022-09-04T14:36:22.091046Z",
"structure_string": "Cd1 Pb1 S2\n1.0\n4.074172 0.000000 -0.000000\n0.000000 4.074172 0.000000\n-0.000000 0.000000 5.749019\nCd Pb S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
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"elements": [
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"Pb",
"S"
],
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"density": 6.677514457734835,
"density_atomic": 0.04191674280862455,
"volume": 95.42726204329462,
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"formula_full": "Cd1 Pb1 S2",
"formula_reduced": "CdPbS2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-78753",
"created_at": "2022-09-04T14:37:01.695072Z",
"updated_at": "2022-09-04T14:37:01.695096Z",
"structure_string": "Mg1 Sc1 Tl1\n1.0\n4.201887 0.000000 2.425961\n1.400629 3.961577 2.425961\n-0.000000 -0.000000 4.851921\nMg Sc Tl\n1 1 1\ndirect\n0.500000 0.500000 0.499999 Mg\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 3,
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],
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"density_atomic": 0.037144546745421135,
"volume": 80.76555680060397,
"volume_molar": 16.212718387100413,
"formula_full": "Mg1 Sc1 Tl1",
"formula_reduced": "MgScTl",
"formula_anonymous": "ABC",
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"spacegroup": 216
}
]
}