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{
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{
"id": "jvasp-18719",
"created_at": "2022-09-04T14:36:50.136433Z",
"updated_at": "2022-09-04T14:36:50.136452Z",
"structure_string": "Th2 Hg6\n1.0\n3.399104 -5.887421 -0.000000\n3.399104 5.887421 -0.000000\n0.000000 -0.000000 5.047316\nTh Hg\n2 6\ndirect\n0.333332 0.666666 0.250000 Th\n0.666666 0.333332 0.750001 Th\n0.326543 0.163271 0.250000 Hg\n0.163271 0.326543 0.750001 Hg\n0.163271 0.836728 0.750001 Hg\n0.836728 0.163271 0.250000 Hg\n0.836727 0.673456 0.250000 Hg\n0.673456 0.836727 0.750001 Hg\n",
"nsites": 8,
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{
"id": "jvasp-106470",
"created_at": "2022-09-04T14:36:50.180193Z",
"updated_at": "2022-09-04T14:36:50.180223Z",
"structure_string": "Li1 Ag1 F2\n1.0\n2.926208 0.016162 5.811431\n1.393262 2.573281 5.811431\n0.026960 0.016162 6.506512\nLi Ag F\n1 1 2\ndirect\n0.500000 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 Ag\n0.110186 0.110185 0.110186 F\n0.889815 0.889812 0.889814 F\n",
"nsites": 4,
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"elements": [
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"density": 5.2531391828766845,
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"volume": 48.30261190593055,
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"formula_full": "Li1 Ag1 F2",
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{
"id": "jvasp-22719",
"created_at": "2022-09-04T14:36:42.955548Z",
"updated_at": "2022-09-04T14:36:42.955572Z",
"structure_string": "Rb1 Mg1 F3\n1.0\n4.086507 0.000000 0.000000\n-0.000000 4.086507 -0.000000\n-0.000000 -0.000000 4.086507\nRb Mg F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
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"elements": [
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"Mg",
"F"
],
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"density_atomic": 0.07326781881788456,
"volume": 68.24278490435296,
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"formula_full": "Rb1 Mg1 F3",
"formula_reduced": "RbMgF3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-104607",
"created_at": "2022-09-04T14:36:55.364338Z",
"updated_at": "2022-09-04T14:36:55.364361Z",
"structure_string": "Pm1 Zn1 Hg2\n1.0\n4.393979 -0.000000 2.536865\n1.464660 4.142683 2.536865\n-0.000000 0.000000 5.073730\nPm Zn Hg\n1 1 2\ndirect\n0.500000 0.500000 0.499999 Pm\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Hg\n0.750000 0.749999 0.749999 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Zn",
"Hg"
],
"chemical_system": "Hg-Pm-Zn",
"density": 10.996177245615984,
"density_atomic": 0.04331047629561222,
"volume": 92.35640755133508,
"volume_molar": 13.90458215905167,
"formula_full": "Pm1 Zn1 Hg2",
"formula_reduced": "PmZnHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-106465",
"created_at": "2022-09-04T14:36:50.185745Z",
"updated_at": "2022-09-04T14:36:50.185767Z",
"structure_string": "Rb2 Li1 Ti1 F6\n1.0\n5.059018 -0.000000 2.920825\n1.686339 4.769688 2.920825\n-0.000000 -0.000000 5.841651\nRb Li Ti F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750001 Rb\n0.500000 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Ti\n0.241949 0.241949 0.758052 F\n0.241949 0.758052 0.758052 F\n0.758052 0.758052 0.241949 F\n0.241949 0.758052 0.241949 F\n0.758052 0.241949 0.758052 F\n0.758052 0.241949 0.241949 F\n",
"nsites": 10,
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"elements": [
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"Li",
"Ti",
"F"
],
"chemical_system": "F-Li-Rb-Ti",
"density": 4.002177363571968,
"density_atomic": 0.07094277898633565,
"volume": 140.95867321360655,
"volume_molar": 8.488729714351802,
"formula_full": "Rb2 Li1 Ti1 F6",
"formula_reduced": "Rb2LiTiF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-105164",
"created_at": "2022-09-04T14:36:55.333180Z",
"updated_at": "2022-09-04T14:36:55.333208Z",
"structure_string": "Er1 Cd1 Au2\n1.0\n4.238569 -0.000000 2.447139\n1.412856 3.996161 2.447139\n-0.000000 0.000000 4.894278\nEr Cd Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500001 0.500000 0.500000 Cd\n0.750001 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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"density": 13.492807690868089,
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"volume": 82.89930099503158,
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},
{
"id": "jvasp-103642",
"created_at": "2022-09-04T14:36:50.192330Z",
"updated_at": "2022-09-04T14:36:50.192345Z",
"structure_string": "Ca2 Tl2 Br6\n1.0\n7.314471 0.040535 0.000000\n-6.101615 4.034034 0.000000\n-0.000000 -0.000000 10.886444\nCa Tl Br\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.256103 0.743895 0.250000 Tl\n0.743895 0.256103 0.750000 Tl\n0.636574 0.363424 0.049260 Br\n0.363424 0.636574 0.950739 Br\n0.363424 0.636574 0.549260 Br\n0.636574 0.363424 0.450740 Br\n0.935046 0.064951 0.250000 Br\n0.064952 0.935046 0.750000 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Tl",
"Br"
],
"chemical_system": "Br-Ca-Tl",
"density": 4.964165876557798,
"density_atomic": 0.030872113017127223,
"volume": 323.91692769627406,
"volume_molar": 19.506733331337045,
"formula_full": "Ca2 Tl2 Br6",
"formula_reduced": "CaTlBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 63
},
{
"id": "jvasp-104808",
"created_at": "2022-09-04T14:36:55.319585Z",
"updated_at": "2022-09-04T14:36:55.319614Z",
"structure_string": "K2 Ce1 Ag1 Br6\n1.0\n6.943457 -0.000000 4.008807\n2.314486 6.546354 4.008807\n-0.000000 -0.000000 8.017614\nK Ce Ag Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.753194 0.246807 0.246807 Br\n0.246807 0.246807 0.753193 Br\n0.246808 0.753193 0.753193 Br\n0.246808 0.753193 0.246807 Br\n0.753194 0.246807 0.753193 Br\n0.753194 0.753193 0.246807 Br\n",
"nsites": 10,
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"elements": [
"K",
"Ce",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Ce-K",
"density": 3.670715808098686,
"density_atomic": 0.02743971646391214,
"volume": 364.4352525709108,
"volume_molar": 21.946803888881767,
"formula_full": "K2 Ce1 Ag1 Br6",
"formula_reduced": "K2CeAgBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-96916",
"created_at": "2022-09-04T14:36:49.325642Z",
"updated_at": "2022-09-04T14:36:49.325656Z",
"structure_string": "Ca3 Hg33\n1.0\n9.935092 -0.000000 0.000000\n0.000000 9.935092 0.000000\n0.000000 0.000000 9.935092\nCa Hg\n3 33\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.657380 0.000000 0.657380 Hg\n0.342619 0.657380 0.000000 Hg\n0.000000 0.657380 0.657380 Hg\n0.500000 0.263515 0.263515 Hg\n0.500000 0.736485 0.263515 Hg\n0.500000 0.263515 0.736485 Hg\n0.736485 0.263515 0.500000 Hg\n0.342619 0.000000 0.657380 Hg\n0.736485 0.500000 0.263515 Hg\n0.263515 0.500000 0.263515 Hg\n0.736485 0.736485 0.500000 Hg\n0.263515 0.500000 0.736485 Hg\n0.736485 0.500000 0.736485 Hg\n0.263515 0.263515 0.500000 Hg\n0.657380 0.657380 0.000000 Hg\n0.657380 0.000000 0.342619 Hg\n0.263515 0.736485 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.152416 0.152416 0.152416 Hg\n0.152416 0.847584 0.152416 Hg\n0.152416 0.152416 0.847584 Hg\n0.847584 0.152416 0.152416 Hg\n0.847584 0.847584 0.152416 Hg\n0.342619 0.000000 0.342619 Hg\n0.152416 0.847584 0.847584 Hg\n0.847584 0.847584 0.847584 Hg\n0.000000 0.342619 0.342619 Hg\n0.000000 0.657380 0.342619 Hg\n0.000000 0.342619 0.657380 Hg\n0.342619 0.342619 0.000000 Hg\n0.657380 0.342619 0.000000 Hg\n0.847584 0.152416 0.847584 Hg\n0.500000 0.736485 0.736485 Hg\n",
"nsites": 36,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Ca-Hg",
"density": 11.412327903289455,
"density_atomic": 0.03671020599775403,
"volume": 980.65371799337,
"volume_molar": 16.404540907148387,
"formula_full": "Ca3 Hg33",
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},
{
"id": "jvasp-107636",
"created_at": "2022-09-04T14:36:55.312514Z",
"updated_at": "2022-09-04T14:36:55.312531Z",
"structure_string": "Na2 Cu1 I2 Cl2\n1.0\n5.361889 0.000000 0.000000\n0.000000 5.361889 0.000000\n-0.000000 0.000000 6.501115\nNa Cu I Cl\n2 1 2 2\ndirect\n-0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 -0.000000 I\n0.500000 0.000000 -0.000000 I\n0.000000 0.000000 0.500000 Cl\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"I",
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],
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"density": 3.8579439645166187,
"density_atomic": 0.03745196020994885,
"volume": 186.90610480090436,
"volume_molar": 16.079641028776543,
"formula_full": "Na2 Cu1 I2 Cl2",
"formula_reduced": "Na2Cu(ICl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-106925",
"created_at": "2022-09-04T14:36:57.014684Z",
"updated_at": "2022-09-04T14:36:57.014704Z",
"structure_string": "Rb2 Li1 Nd1 F6\n1.0\n5.331822 -0.000000 3.078329\n1.777274 5.026890 3.078329\n-0.000000 -0.000000 6.156658\nRb Li Nd F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Nd\n0.738944 0.261055 0.261056 F\n0.261055 0.261055 0.738945 F\n0.261055 0.738945 0.738946 F\n0.261055 0.738945 0.261056 F\n0.738944 0.261055 0.738945 F\n0.738944 0.738945 0.261056 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.388580936743723,
"density_atomic": 0.060601021724653495,
"volume": 165.01371949529087,
"volume_molar": 9.937358461317979,
"formula_full": "Rb2 Li1 Nd1 F6",
"formula_reduced": "Rb2LiNdF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-103560",
"created_at": "2022-09-04T14:36:43.201504Z",
"updated_at": "2022-09-04T14:36:43.201522Z",
"structure_string": "K2 Ce1 Ag1 Cl6\n1.0\n6.602237 -0.000000 3.811803\n2.200746 6.224649 3.811803\n-0.000000 -0.000000 7.623607\nK Ce Ag Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.499999 Ce\n0.000000 0.000000 0.000000 Ag\n0.752038 0.247963 0.247962 Cl\n0.247963 0.247963 0.752037 Cl\n0.247964 0.752037 0.752037 Cl\n0.247964 0.752037 0.247962 Cl\n0.752038 0.247963 0.752037 Cl\n0.752038 0.752037 0.247962 Cl\n",
"nsites": 10,
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],
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"density": 2.8562080351085286,
"density_atomic": 0.03191784214997454,
"volume": 313.30438796621394,
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"formula_full": "K2 Ce1 Ag1 Cl6",
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}
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}