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{
"id": "jvasp-81787",
"created_at": "2022-09-04T14:37:19.575227Z",
"updated_at": "2022-09-04T14:37:19.575252Z",
"structure_string": "Zn1 In1 Rh2\n1.0\n-8.932874 -0.000000 -5.157397\n-5.776932 -0.471184 -0.308854\n-4.681151 2.628155 -2.206803\nZn In Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 -0.000001 -0.000000 In\n0.762411 -0.000001 -0.000000 Rh\n0.237590 -0.000000 -0.000000 Rh\n",
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{
"id": "jvasp-101625",
"created_at": "2022-09-04T14:37:13.209388Z",
"updated_at": "2022-09-04T14:37:13.209418Z",
"structure_string": "Zn1 In1 Pd2\n1.0\n3.908055 0.000000 2.256317\n1.302685 3.684550 2.256317\n0.000000 0.000000 4.512634\nZn In Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500001 0.500000 0.500000 In\n0.250001 0.250000 0.250000 Pd\n0.750002 0.750000 0.750000 Pd\n",
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"In",
"Pd"
],
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"volume": 64.97933054957586,
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"formula_full": "Zn1 In1 Pd2",
"formula_reduced": "ZnInPd2",
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"spacegroup": 225
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{
"id": "jvasp-100631",
"created_at": "2022-09-04T14:36:39.051869Z",
"updated_at": "2022-09-04T14:36:39.051881Z",
"structure_string": "Zn1 In1 Ga1 O4\n1.0\n3.290529 0.003233 8.283759\n1.587662 2.882173 8.283759\n0.005466 0.003233 8.913373\nZn In Ga O\n1 1 1 4\ndirect\n0.219054 0.219053 0.219054 Zn\n0.003131 0.003131 0.003131 In\n0.787006 0.787001 0.787004 Ga\n0.295275 0.295273 0.295274 O\n0.711239 0.711235 0.711238 O\n0.120831 0.120830 0.120831 O\n0.863473 0.863468 0.863471 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"In",
"Ga",
"O"
],
"chemical_system": "Ga-In-O-Zn",
"density": 6.18328082640887,
"density_atomic": 0.08302535600105897,
"volume": 84.31159271284204,
"volume_molar": 7.253375414521786,
"formula_full": "Zn1 In1 Ga1 O4",
"formula_reduced": "ZnInGaO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.9064052421428574,
"spacegroup": 160
},
{
"id": "jvasp-29649",
"created_at": "2022-09-04T14:38:13.343116Z",
"updated_at": "2022-09-04T14:38:13.343143Z",
"structure_string": "Zn1 I2\n1.0\n3.893923 -0.013005 6.053153\n1.769095 3.468878 6.053153\n-0.021310 -0.013005 7.197419\nZn I\n1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.746925 0.746930 0.746927 I\n0.253072 0.253074 0.253072 I\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Zn",
"I"
],
"chemical_system": "I-Zn",
"density": 5.408836868658385,
"density_atomic": 0.030611791726550413,
"volume": 98.0014507742133,
"volume_molar": 19.67261770821745,
"formula_full": "Zn1 I2",
"formula_reduced": "ZnI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-39555",
"created_at": "2022-09-04T14:37:51.182899Z",
"updated_at": "2022-09-04T14:37:51.182920Z",
"structure_string": "Zn1 Hg3\n1.0\n-2.136321 2.136321 5.402962\n2.136321 -2.136321 5.402962\n2.136321 2.136321 -5.402962\nZn Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250001 0.500000 Hg\n0.250001 0.750000 0.500000 Hg\n0.499999 0.499999 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Hg"
],
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"density": 11.232244329820967,
"density_atomic": 0.040554128009586285,
"volume": 98.63360886601902,
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"formula_full": "Zn1 Hg3",
"formula_reduced": "ZnHg3",
"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "jvasp-78986",
"created_at": "2022-09-04T14:37:11.917010Z",
"updated_at": "2022-09-04T14:37:11.917029Z",
"structure_string": "Zn1 Hg3\n1.0\n0.000000 3.679783 3.679783\n3.679783 0.000000 3.679783\n3.679783 3.679783 0.000000\nZn Hg\n1 3\ndirect\n0.749999 0.749999 0.749999 Zn\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Hg\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Hg-Zn",
"density": 11.11718528116573,
"density_atomic": 0.04013870618908356,
"volume": 99.65443283490468,
"volume_molar": 15.003325547244046,
"formula_full": "Zn1 Hg3",
"formula_reduced": "ZnHg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0001624999999999,
"spacegroup": 225
},
{
"id": "jvasp-79359",
"created_at": "2022-09-04T14:36:50.759210Z",
"updated_at": "2022-09-04T14:36:50.759236Z",
"structure_string": "Zn1 Hg3\n1.0\n4.598264 0.000000 0.000000\n-0.000000 4.598263 -0.000000\n-0.000000 -0.000000 4.598264\nZn Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.499998 0.499998 Hg\n0.499998 0.999998 0.499998 Hg\n0.499998 0.499999 -0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"Hg"
],
"chemical_system": "Hg-Zn",
"density": 11.394882588696822,
"density_atomic": 0.04114133503393818,
"volume": 97.22581915974123,
"volume_molar": 14.637689212156667,
"formula_full": "Zn1 Hg3",
"formula_reduced": "ZnHg3",
"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-106686",
"created_at": "2022-09-04T14:36:53.746456Z",
"updated_at": "2022-09-04T14:36:53.746486Z",
"structure_string": "Zn1 Hg1 Te2\n1.0\n4.508162 -0.000000 0.000000\n0.000000 4.508162 0.000000\n-0.000000 0.000000 6.449474\nZn Hg Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Hg\n-0.000000 0.500000 0.272200 Te\n0.500000 0.000000 0.727799 Te\n",
"nsites": 4,
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"elements": [
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"Hg",
"Te"
],
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"density": 6.602818311509002,
"density_atomic": 0.030516636676857792,
"volume": 131.0760436137246,
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"formula_full": "Zn1 Hg1 Te2",
"formula_reduced": "ZnHgTe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 115
},
{
"id": "jvasp-99576",
"created_at": "2022-09-04T14:36:22.677873Z",
"updated_at": "2022-09-04T14:36:22.677890Z",
"structure_string": "Zn1 Hg1 Te2\n1.0\n4.334838 0.009407 6.545737\n1.977903 3.857306 6.545737\n0.015357 0.009407 7.850941\nZn Hg Te\n1 1 2\ndirect\n0.498969 0.498970 0.498969 Zn\n0.002154 0.002154 0.002154 Hg\n0.129917 0.129918 0.129917 Te\n0.618960 0.618962 0.618960 Te\n",
"nsites": 4,
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"elements": [
"Zn",
"Hg",
"Te"
],
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"density": 6.627089897326187,
"density_atomic": 0.03062881410337628,
"volume": 130.59598019366578,
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"formula_full": "Zn1 Hg1 Te2",
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"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-110952",
"created_at": "2022-09-04T14:38:37.111898Z",
"updated_at": "2022-09-04T14:38:37.111917Z",
"structure_string": "Zn1 Hg1 Se2\n1.0\n4.059582 0.012701 6.175220\n1.857455 3.609740 6.175220\n0.020746 0.012701 7.390069\nZn Hg Se\n1 1 2\ndirect\n0.498937 0.498935 0.498935 Zn\n0.003196 0.003196 0.003196 Hg\n0.130996 0.130996 0.130996 Se\n0.616873 0.616872 0.616871 Se\n",
"nsites": 4,
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"elements": [
"Zn",
"Hg",
"Se"
],
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"density": 6.549049067888447,
"density_atomic": 0.03721399167727835,
"volume": 107.48645387703114,
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"formula_full": "Zn1 Hg1 Se2",
"formula_reduced": "ZnHgSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-110951",
"created_at": "2022-09-04T14:38:37.386130Z",
"updated_at": "2022-09-04T14:38:37.386148Z",
"structure_string": "Zn1 Hg1 S2\n1.0\n3.863093 0.012124 5.919894\n1.769721 3.433908 5.919894\n0.019817 0.012124 7.068822\nZn Hg S\n1 1 2\ndirect\n0.499220 0.499219 0.499220 Zn\n0.003835 0.003835 0.003835 Hg\n0.131229 0.131229 0.131229 S\n0.615716 0.615715 0.615715 S\n",
"nsites": 4,
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"elements": [
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"Hg",
"S"
],
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"density": 5.89022183645256,
"density_atomic": 0.04297925358753855,
"volume": 93.06815884675494,
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-33028",
"created_at": "2022-09-04T14:37:32.497883Z",
"updated_at": "2022-09-04T14:37:32.497905Z",
"structure_string": "Zn1 H8 N4 Cl2\n1.0\n4.320118 3.963358 -1.230077\n-4.320118 3.963358 1.230077\n-0.021841 0.000000 4.138302\nZn H N Cl\n1 8 4 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.003350 0.323952 0.452048 H\n0.676048 0.996651 0.452048 H\n0.996651 0.676048 0.547952 H\n0.323952 0.003350 0.547952 H\n0.255375 0.364030 0.709244 H\n0.635970 0.744625 0.709244 H\n0.744625 0.635970 0.290756 H\n0.364030 0.255375 0.290756 H\n0.139975 0.242898 0.606578 N\n0.757102 0.860025 0.606578 N\n0.860025 0.757102 0.393421 N\n0.242898 0.139975 0.393421 N\n0.708730 0.291271 0.978195 Cl\n0.291271 0.708730 0.021805 Cl\n",
"nsites": 15,
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"elements": [
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"H",
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],
"chemical_system": "Cl-H-N-Zn",
"density": 2.3517999798314695,
"density_atomic": 0.10600669575142507,
"volume": 141.50049573447205,
"volume_molar": 5.6809060194851355,
"formula_full": "Zn1 H8 N4 Cl2",
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"formula_anonymous": "AB2C4D8",
"energy_above_hull": 3.272694102333333,
"spacegroup": 12
}
]
}