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{
"id": "jvasp-99221",
"created_at": "2022-09-04T14:36:41.110565Z",
"updated_at": "2022-09-04T14:36:41.110586Z",
"structure_string": "Cd4 H8 Se4 O16\n1.0\n12.986013 0.000000 0.000000\n0.000000 5.969852 0.000000\n0.000000 -0.000000 5.042563\nCd H Se O\n4 8 4 16\ndirect\n0.774368 0.250000 0.085226 Cd\n0.274368 0.250000 0.414774 Cd\n0.225632 0.750000 0.914774 Cd\n0.725632 0.750000 0.585225 Cd\n0.891882 0.118179 0.537017 H\n0.391882 0.381821 0.962982 H\n0.108118 0.618179 0.462982 H\n0.608117 0.881821 0.037017 H\n0.108118 0.881821 0.462982 H\n0.608117 0.618179 0.037017 H\n0.891882 0.381821 0.537017 H\n0.391882 0.118179 0.962982 H\n0.086228 0.250000 0.005261 Se\n0.586228 0.250000 0.494738 Se\n0.913772 0.750000 -0.005261 Se\n0.413772 0.750000 0.505261 Se\n0.398453 0.250000 0.082412 O\n0.898453 0.250000 0.417588 O\n0.345189 0.531119 0.661076 O\n0.845189 0.968880 0.838923 O\n0.654811 0.031120 0.338924 O\n0.154811 0.468880 0.161076 O\n0.654811 0.468880 0.338924 O\n0.154811 0.031120 0.161076 O\n0.845189 0.531119 0.838923 O\n0.867695 0.750000 0.306381 O\n0.367695 0.750000 0.193618 O\n0.132305 0.250000 0.693618 O\n0.632305 0.250000 0.806381 O\n0.101547 0.750000 0.582412 O\n0.345189 0.968880 0.661076 O\n0.601547 0.750000 0.917588 O\n",
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],
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"volume": 390.9225569150511,
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"formula_full": "Cd4 H8 Se4 O16",
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{
"id": "jvasp-102375",
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"updated_at": "2022-09-04T14:36:41.114177Z",
"structure_string": "K2 In1 Ga1 Cl6\n1.0\n6.488584 -0.000000 3.746186\n2.162861 6.117496 3.746186\n-0.000000 -0.000000 7.492371\nK In Ga Cl\n2 1 1 6\ndirect\n0.749999 0.750001 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500001 In\n0.000000 0.000000 0.000000 Ga\n0.739787 0.260212 0.260213 Cl\n0.260212 0.260212 0.739788 Cl\n0.260212 0.739788 0.739788 Cl\n0.260212 0.739788 0.260213 Cl\n0.739787 0.260212 0.739789 Cl\n0.739787 0.739788 0.260213 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.654704370784999,
"density_atomic": 0.03362459796998765,
"volume": 297.40132533110767,
"volume_molar": 17.90992643354484,
"formula_full": "K2 In1 Ga1 Cl6",
"formula_reduced": "K2InGaCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-100768",
"created_at": "2022-09-04T14:36:42.909384Z",
"updated_at": "2022-09-04T14:36:42.909409Z",
"structure_string": "Ho2 Re4 Si2 C2\n1.0\n5.821702 -0.009145 0.000000\n-4.487198 3.709091 0.000000\n-0.000000 -0.000000 7.286937\nHo Re Si C\n2 4 2 2\ndirect\n0.542302 0.457696 0.250000 Ho\n0.457696 0.542302 0.750000 Ho\n0.827089 0.172908 0.060641 Re\n0.172909 0.827090 0.939359 Re\n0.172909 0.827090 0.560642 Re\n0.827089 0.172908 0.439359 Re\n0.265201 0.734798 0.250000 Si\n0.734797 0.265200 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Re",
"Si",
"C"
],
"chemical_system": "C-Ho-Re-Si",
"density": 12.210964992869012,
"density_atomic": 0.06367422053088871,
"volume": 157.04942937069714,
"volume_molar": 9.457737699480164,
"formula_full": "Ho2 Re4 Si2 C2",
"formula_reduced": "HoRe2SiC",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-107060",
"created_at": "2022-09-04T14:36:50.649253Z",
"updated_at": "2022-09-04T14:36:50.649269Z",
"structure_string": "In2 Cu2 Se2 S2\n1.0\n5.226074 0.010512 -4.703961\n-1.015624 5.116680 -4.714584\n-0.020022 -0.010512 7.031266\nIn Cu Se S\n2 2 2 2\ndirect\n0.376936 0.626935 0.750001 In\n0.123065 0.873065 0.250001 In\n0.890289 0.140289 0.750000 Cu\n0.609711 0.359711 0.250000 Cu\n0.539214 0.750000 0.289215 Se\n0.960786 0.250000 0.210786 Se\n0.250000 0.023674 0.773674 S\n0.750000 0.476326 0.726327 S\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.131196299297448,
"density_atomic": 0.04271176360157294,
"volume": 187.30202935720936,
"volume_molar": 14.09948981778459,
"formula_full": "In2 Cu2 Se2 S2",
"formula_reduced": "InCuSeS",
"formula_anonymous": "ABCD",
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"spacegroup": 24
},
{
"id": "jvasp-44474",
"created_at": "2022-09-04T14:36:56.333353Z",
"updated_at": "2022-09-04T14:36:56.333371Z",
"structure_string": "Li4 Ni4 Bi2 O12\n1.0\n5.345840 0.038443 0.000000\n2.692600 4.679543 0.000000\n0.000000 0.000000 9.961409\nLi Ni Bi O\n4 4 2 12\ndirect\n0.500000 0.151127 0.750000 Li\n0.500000 0.348872 0.250000 Li\n0.500000 0.651127 0.750000 Li\n0.500000 0.848872 0.250000 Li\n0.328074 0.335963 0.000000 Ni\n0.328074 0.835963 0.500000 Ni\n0.671927 0.164036 0.500000 Ni\n0.671927 0.664036 0.000000 Ni\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.623747 0.344230 0.888799 O\n0.623746 0.032024 0.111201 O\n0.376254 0.655769 0.111201 O\n0.376254 0.467975 0.611201 O\n0.376254 0.155769 0.388799 O\n0.000000 0.136038 0.599969 O\n0.376254 0.967975 0.888799 O\n0.000000 0.636038 0.900031 O\n0.000000 0.363961 0.099969 O\n0.623747 0.532023 0.388799 O\n0.000000 0.863961 0.400031 O\n0.623747 0.844230 0.611201 O\n",
"nsites": 22,
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"elements": [
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"O"
],
"chemical_system": "Bi-Li-Ni-O",
"density": 5.838089317929019,
"density_atomic": 0.08865092328630433,
"volume": 248.164364052357,
"volume_molar": 6.793094236087172,
"formula_full": "Li4 Ni4 Bi2 O12",
"formula_reduced": "Li2Ni2BiO6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 64
},
{
"id": "jvasp-107528",
"created_at": "2022-09-04T14:36:57.156470Z",
"updated_at": "2022-09-04T14:36:57.156492Z",
"structure_string": "Rb1 Mn1 Cu1 S2\n1.0\n3.814921 -0.003908 -6.270920\n-0.303018 3.802870 -6.270920\n0.003612 0.003908 7.340167\nRb Mn Cu S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.249999 0.750000 0.500000 Mn\n0.749999 0.250000 0.499999 Cu\n0.647341 0.647341 -0.000001 S\n0.352658 0.352658 -0.000000 S\n",
"nsites": 5,
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"elements": [
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"Mn",
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"S"
],
"chemical_system": "Cu-Mn-Rb-S",
"density": 4.173364923102268,
"density_atomic": 0.04687484715433401,
"volume": 106.66701447660516,
"volume_molar": 12.84727551254148,
"formula_full": "Rb1 Mn1 Cu1 S2",
"formula_reduced": "RbMnCuS2",
"formula_anonymous": "ABCD2",
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"spacegroup": 119
},
{
"id": "jvasp-107553",
"created_at": "2022-09-04T14:37:01.241793Z",
"updated_at": "2022-09-04T14:37:01.241806Z",
"structure_string": "La2 Ga1 Ni1 O6\n1.0\n4.777341 0.002190 2.622395\n1.555964 4.517403 2.621588\n0.005132 0.003856 5.449107\nLa Ga Ni O\n2 1 1 6\ndirect\n0.249126 0.249121 0.249170 La\n0.750873 0.750879 0.750831 La\n0.499999 0.500000 0.500001 Ga\n-0.000000 -0.000000 0.000000 Ni\n0.812337 0.690061 0.247907 O\n0.690113 0.247728 0.812394 O\n0.247697 0.812424 0.690174 O\n0.309886 0.752273 0.187606 O\n0.752301 0.187576 0.309827 O\n0.187661 0.309939 0.752094 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ga-La-Ni-O",
"density": 7.098381679002295,
"density_atomic": 0.0851163540256571,
"volume": 117.48623533599246,
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"formula_full": "La2 Ga1 Ni1 O6",
"formula_reduced": "La2GaNiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "jvasp-107156",
"created_at": "2022-09-04T14:36:56.337589Z",
"updated_at": "2022-09-04T14:36:56.337610Z",
"structure_string": "Cd1 Ga1 Cu3 Se4\n1.0\n5.901110 0.000000 0.000000\n0.000000 5.901110 0.000000\n-0.000000 -0.000000 5.901110\nCd Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.241082 0.241082 0.241082 Se\n0.758918 0.758918 0.241082 Se\n0.241082 0.758918 0.758918 Se\n0.758918 0.241082 0.758918 Se\n",
"nsites": 9,
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],
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"density": 5.564453960202115,
"density_atomic": 0.0437966990282063,
"volume": 205.49493910953763,
"volume_molar": 13.750216097614052,
"formula_full": "Cd1 Ga1 Cu3 Se4",
"formula_reduced": "CdGaCu3Se4",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.2373696546296293,
"spacegroup": 215
},
{
"id": "jvasp-106412",
"created_at": "2022-09-04T14:36:56.328858Z",
"updated_at": "2022-09-04T14:36:56.328877Z",
"structure_string": "K2 Na1 Bi1 Br6\n1.0\n6.928528 -0.000000 4.000188\n2.309509 6.532279 4.000188\n-0.000000 -0.000000 8.000375\nK Na Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.748734 0.251267 0.251267 Br\n0.251267 0.251267 0.748734 Br\n0.251267 0.748733 0.748734 Br\n0.251267 0.748733 0.251267 Br\n0.748734 0.251267 0.748734 Br\n0.748734 0.748733 0.251267 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.02761747400666498,
"volume": 362.08959579672927,
"volume_molar": 21.805545136194084,
"formula_full": "K2 Na1 Bi1 Br6",
"formula_reduced": "K2NaBiBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-105072",
"created_at": "2022-09-04T14:36:50.615070Z",
"updated_at": "2022-09-04T14:36:50.615091Z",
"structure_string": "Rb2 Li1 Tb1 Cl6\n1.0\n6.311053 -0.000000 3.643688\n2.103684 5.950118 3.643688\n-0.000000 -0.000000 7.287377\nTb Rb Li Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500001 Li\n0.744948 0.255051 0.255052 Cl\n0.255051 0.255051 0.744950 Cl\n0.255050 0.744949 0.744950 Cl\n0.255050 0.744949 0.255052 Cl\n0.744948 0.255051 0.744950 Cl\n0.744948 0.744949 0.255052 Cl\n",
"nsites": 10,
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],
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"volume": 273.6520106846394,
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"formula_full": "Rb2 Li1 Tb1 Cl6",
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},
{
"id": "jvasp-8371",
"created_at": "2022-09-04T14:36:42.934432Z",
"updated_at": "2022-09-04T14:36:42.934468Z",
"structure_string": "Zn1 Cu2 Ge1 S4\n1.0\n4.859781 -0.000000 -2.201939\n-0.997687 4.756269 -2.201939\n0.044466 0.054762 6.561988\nZn Cu Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 -0.000000 Ge\n0.870639 0.870640 0.254843 S\n0.615797 0.129360 0.745157 S\n0.384204 0.384203 0.254843 S\n0.129360 0.615797 0.745157 S\n",
"nsites": 8,
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"formula_full": "Zn1 Cu2 Ge1 S4",
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{
"id": "jvasp-103937",
"created_at": "2022-09-04T14:36:50.612858Z",
"updated_at": "2022-09-04T14:36:50.612877Z",
"structure_string": "Zn1 H20 C12 O4\n1.0\n4.242405 0.114887 0.308543\n2.102713 4.578030 0.275099\n-0.402718 0.731882 15.861889\nZn H C O\n1 20 12 4\ndirect\n0.243696 0.915765 0.858967 Zn\n0.230470 0.361237 0.511937 H\n0.366660 0.517313 0.648532 H\n0.632880 0.547295 0.074926 H\n0.116952 0.426593 0.185895 H\n0.550132 0.315636 0.218592 H\n0.106263 0.182206 0.351063 H\n0.566379 0.032795 0.354577 H\n0.213255 0.866577 0.506003 H\n0.668096 0.710666 0.486164 H\n0.245067 0.598330 0.026889 H\n0.813442 0.362871 0.618954 H\n0.369171 0.073872 0.066260 H\n0.793008 -0.008493 0.100519 H\n0.166477 0.925008 0.215727 H\n0.625193 0.772641 0.224391 H\n0.131699 0.680299 0.369093 H\n0.588584 0.514498 0.353197 H\n0.365994 0.022346 0.651153 H\n0.812496 0.860323 0.616153 H\n0.678813 0.204715 0.484858 H\n0.720757 0.351021 0.958946 C\n0.514178 0.431736 0.041230 C\n0.521177 0.166365 0.096924 C\n0.382541 0.239760 0.186927 C\n0.379125 -0.030649 0.238009 C\n0.350413 0.990127 0.333818 C\n0.568186 0.342629 0.612418 C\n0.430367 0.682469 0.475869 C\n0.473223 0.385265 0.518895 C\n0.614732 0.037682 0.652027 C\n0.732636 -0.003404 0.742388 C\n0.370610 0.705165 0.380767 C\n0.654122 0.536746 0.895422 O\n0.511593 0.116247 0.801010 O\n0.063106 -0.144874 0.755105 O\n0.976379 0.089310 0.958977 O\n",
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"elements": [
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],
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"volume": 304.4123010008974,
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"formula_full": "Zn1 H20 C12 O4",
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}
]
}