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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=72",
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{
"id": "jvasp-66148",
"created_at": "2022-09-04T14:36:03.746243Z",
"updated_at": "2022-09-04T14:36:03.746276Z",
"structure_string": "Ba1 Mg1 Cd1\n1.0\n0.000000 3.991592 3.991592\n3.991592 0.000000 3.991592\n3.991592 3.991592 -0.000000\nBa Mg Cd\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 3,
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],
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"density": 3.5776626278655237,
"density_atomic": 0.02358592039670041,
"volume": 127.19452747833787,
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"formula_full": "Ba1 Mg1 Cd1",
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"formula_anonymous": "ABC",
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{
"id": "jvasp-85870",
"created_at": "2022-09-04T14:35:43.475959Z",
"updated_at": "2022-09-04T14:35:43.475979Z",
"structure_string": "La1 Zn5\n1.0\n5.478040 -0.000000 0.000000\n-2.739020 4.744122 0.000000\n0.000000 -0.000000 4.261491\nLa Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 La\n-0.000000 0.500000 0.500000 Zn\n0.333333 0.666667 0.000000 Zn\n0.666667 0.333333 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 6,
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"volume": 110.7497165832594,
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"formula_full": "La1 Zn5",
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"spacegroup": 191
},
{
"id": "jvasp-65592",
"created_at": "2022-09-04T14:36:15.076474Z",
"updated_at": "2022-09-04T14:36:15.076493Z",
"structure_string": "Ba2 Ga1 Pb1\n1.0\n-0.000000 4.198947 4.198947\n4.198947 0.000000 4.198947\n4.198947 4.198947 -0.000000\nBa Ga Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"Ga",
"Pb"
],
"chemical_system": "Ba-Ga-Pb",
"density": 6.185916756822807,
"density_atomic": 0.027015239179373537,
"volume": 148.0645784196517,
"volume_molar": 22.29164332033002,
"formula_full": "Ba2 Ga1 Pb1",
"formula_reduced": "Ba2GaPb",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-105626",
"created_at": "2022-09-04T14:35:44.357565Z",
"updated_at": "2022-09-04T14:35:44.357591Z",
"structure_string": "Na3 Sb1 I6\n1.0\n7.384719 -0.000000 4.263569\n2.461573 6.962380 4.263569\n-0.000000 0.000000 8.527138\nNa Sb I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.751589 0.248411 0.248411 I\n0.248411 0.248411 0.751589 I\n0.248411 0.751589 0.751590 I\n0.248411 0.751589 0.248411 I\n0.751589 0.248411 0.751589 I\n0.751589 0.751589 0.248411 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Sb",
"I"
],
"chemical_system": "I-Na-Sb",
"density": 3.606303516716892,
"density_atomic": 0.022808935187682507,
"volume": 438.4246751422352,
"volume_molar": 26.402551063638132,
"formula_full": "Na3 Sb1 I6",
"formula_reduced": "Na3SbI6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-91866",
"created_at": "2022-09-04T14:35:46.169419Z",
"updated_at": "2022-09-04T14:35:46.169451Z",
"structure_string": "Mg7 Cd1\n1.0\n6.332018 0.000000 0.000000\n-3.166009 5.483688 0.000000\n0.000000 -0.000000 5.136831\nMg Cd\n7 1\ndirect\n0.164965 0.832482 0.250000 Mg\n0.667518 0.335036 0.250000 Mg\n0.667518 0.832482 0.250000 Mg\n0.333143 0.166858 0.750000 Mg\n0.333143 0.666287 0.750000 Mg\n0.833713 0.166858 0.750000 Mg\n0.833333 0.666667 0.750000 Mg\n0.166667 0.333333 0.250000 Cd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 2.630438213390585,
"density_atomic": 0.04485179528146294,
"volume": 178.3652125806069,
"volume_molar": 13.426755210596719,
"formula_full": "Mg7 Cd1",
"formula_reduced": "Mg7Cd",
"formula_anonymous": "AB7",
"energy_above_hull": 0.0,
"spacegroup": 187
},
{
"id": "jvasp-90637",
"created_at": "2022-09-04T14:35:42.923581Z",
"updated_at": "2022-09-04T14:35:42.923603Z",
"structure_string": "Y1 Mg6 Cu1\n1.0\n6.679825 -0.284874 0.000000\n-3.586621 5.642461 0.000000\n0.000000 0.000000 4.874415\nY Mg Cu\n1 6 1\ndirect\n0.195920 0.304080 0.250000 Y\n0.176335 0.823520 0.250000 Mg\n0.676480 0.323666 0.250000 Mg\n0.655033 0.844967 0.250000 Mg\n0.314115 0.682615 0.749999 Mg\n0.817385 0.185886 0.749999 Mg\n0.810465 0.689536 0.749999 Mg\n0.354265 0.145735 0.749999 Cu\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Y",
"density": 2.7711200504568447,
"density_atomic": 0.04475786914282976,
"volume": 178.7395189541012,
"volume_molar": 13.454931781453567,
"formula_full": "Y1 Mg6 Cu1",
"formula_reduced": "YMg6Cu",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-105679",
"created_at": "2022-09-04T14:36:03.103722Z",
"updated_at": "2022-09-04T14:36:03.103746Z",
"structure_string": "Rb2 In1 Sb1 Br6\n1.0\n7.093599 0.000000 4.095491\n2.364533 6.687910 4.095491\n0.000000 0.000000 8.190984\nRb In Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.757258 0.242742 0.242742 Br\n0.242742 0.242742 0.757257 Br\n0.242742 0.757258 0.757257 Br\n0.242742 0.757258 0.242742 Br\n0.757258 0.242742 0.757257 Br\n0.757258 0.757258 0.242742 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"In",
"Sb",
"Br"
],
"chemical_system": "Br-In-Rb-Sb",
"density": 3.790085714783425,
"density_atomic": 0.02573397460517925,
"volume": 388.5913526155182,
"volume_molar": 23.40151823569445,
"formula_full": "Rb2 In1 Sb1 Br6",
"formula_reduced": "Rb2InSbBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-70855",
"created_at": "2022-09-04T14:35:51.745517Z",
"updated_at": "2022-09-04T14:35:51.745536Z",
"structure_string": "Be1 Hg4 Pd1\n1.0\n0.000000 4.037263 4.037263\n4.037263 -0.000000 4.037263\n4.037263 4.037263 0.000000\nBe Hg Pd\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.125718 0.624761 0.624761 Hg\n0.624761 0.624761 0.624761 Hg\n0.624761 0.125718 0.624761 Hg\n0.624761 0.624761 0.125718 Hg\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Be",
"Hg",
"Pd"
],
"chemical_system": "Be-Hg-Pd",
"density": 11.579833922977668,
"density_atomic": 0.045589006696742755,
"volume": 131.61067622972993,
"volume_molar": 13.209633629570328,
"formula_full": "Be1 Hg4 Pd1",
"formula_reduced": "BeHg4Pd",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-105604",
"created_at": "2022-09-04T14:36:32.109356Z",
"updated_at": "2022-09-04T14:36:32.109377Z",
"structure_string": "K2 Tl1 Cu1 F6\n1.0\n5.314026 -0.000000 3.068055\n1.771342 5.010112 3.068055\n-0.000000 0.000000 6.136109\nK Tl Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.749999 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.499999 Cu\n0.266747 0.266747 0.733253 F\n0.266747 0.733253 0.733253 F\n0.733253 0.733253 0.266746 F\n0.266747 0.733253 0.266746 F\n0.733253 0.266747 0.733252 F\n0.733253 0.266747 0.266746 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Cu",
"F"
],
"chemical_system": "Cu-F-K-Tl",
"density": 4.676840503207,
"density_atomic": 0.06121189502924909,
"volume": 163.36694028540802,
"volume_molar": 9.838187099292417,
"formula_full": "K2 Tl1 Cu1 F6",
"formula_reduced": "K2TlCuF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-74873",
"created_at": "2022-09-04T14:36:20.275949Z",
"updated_at": "2022-09-04T14:36:20.275956Z",
"structure_string": "K1 Be1 Cd2\n1.0\n-2.571636 2.571636 3.651757\n2.571636 -2.571636 3.651757\n2.571636 2.571636 -3.651757\nK Be Cd\n1 1 2\ndirect\n0.500000 0.500000 0.000000 K\n0.750001 0.250000 0.500001 Be\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750001 0.500001 Cd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Be-Cd-K",
"density": 4.691626890234357,
"density_atomic": 0.041407511966503455,
"volume": 96.60082941558512,
"volume_molar": 14.543594806835054,
"formula_full": "K1 Be1 Cd2",
"formula_reduced": "KBeCd2",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-92871",
"created_at": "2022-09-04T14:35:41.846052Z",
"updated_at": "2022-09-04T14:35:41.846079Z",
"structure_string": "Mg6 Nb1 Cd1\n1.0\n6.299423 0.040427 0.000000\n-3.114701 5.394820 0.000000\n0.000000 0.000000 4.911869\nMg Nb Cd\n6 1 1\ndirect\n0.661132 0.328275 0.250000 Mg\n0.661132 0.832857 0.250000 Mg\n0.330050 0.176847 0.750000 Mg\n0.330050 0.653205 0.750000 Mg\n0.848333 0.174168 0.750000 Mg\n0.842905 0.671454 0.750000 Mg\n0.158856 0.329427 0.250000 Nb\n0.167542 0.833771 0.250000 Cd\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cd-Mg-Nb",
"density": 3.480229267851062,
"density_atomic": 0.047748453735439796,
"volume": 167.54469253236257,
"volume_molar": 12.612221525260102,
"formula_full": "Mg6 Nb1 Cd1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-81624",
"created_at": "2022-09-04T14:37:15.509842Z",
"updated_at": "2022-09-04T14:37:15.509862Z",
"structure_string": "Li1 Cd2 In1\n1.0\n-11.684035 2.085496 -3.340181\n-7.782079 0.152403 0.424185\n-6.434458 3.964054 -1.909965\nLi Cd In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.806584 -0.037603 -0.037602 Cd\n0.193415 0.037604 0.037604 Cd\n0.499999 0.000001 0.000001 In\n",
"nsites": 4,
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"elements": [
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"density": 6.682504514114298,
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"formula_full": "Li1 Cd2 In1",
"formula_reduced": "LiCd2In",
"formula_anonymous": "ABC2",
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"spacegroup": 71
}
]
}