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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4636",
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"results": [
{
"id": "jvasp-26790",
"created_at": "2022-09-04T14:38:31.020344Z",
"updated_at": "2022-09-04T14:38:31.020362Z",
"structure_string": "Sr8 Br12 O2\n1.0\n4.938816 -8.554281 -0.000000\n4.938816 8.554281 0.000000\n0.000000 -0.000000 7.546334\nSr Br O\n8 12 2\ndirect\n0.800061 0.600121 0.998559 Sr\n0.399880 0.199940 0.998559 Sr\n0.666667 0.333333 0.583251 Sr\n0.199940 0.800061 0.498560 Sr\n0.600121 0.800061 0.498560 Sr\n0.199940 0.399880 0.498560 Sr\n0.333333 0.666667 0.083251 Sr\n0.800061 0.199940 0.998559 Sr\n0.862604 0.137396 0.611982 Br\n0.466325 0.533675 0.794087 Br\n0.137396 0.274793 0.111982 Br\n0.274793 0.137396 0.611982 Br\n0.932652 0.466326 0.294087 Br\n0.067349 0.533675 0.794087 Br\n0.533675 0.466325 0.294087 Br\n0.725208 0.862605 0.111982 Br\n0.137396 0.862604 0.111982 Br\n0.466326 0.932652 0.794087 Br\n0.533675 0.067349 0.294087 Br\n0.862605 0.725208 0.611982 Br\n0.333333 0.666667 0.398157 O\n0.666667 0.333333 0.898157 O\n",
"nsites": 22,
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"elements": [
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"density": 4.405827467505523,
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"volume": 637.6353375748732,
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"formula_full": "Sr8 Br12 O2",
"formula_reduced": "Sr4Br6O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 186
},
{
"id": "jvasp-12495",
"created_at": "2022-09-04T14:38:34.449463Z",
"updated_at": "2022-09-04T14:38:34.449492Z",
"structure_string": "Na3 Hg6 I3 O6\n1.0\n3.370542 -5.837951 -0.000000\n3.370542 5.837951 0.000000\n0.000000 0.000000 10.085276\nNa Hg I O\n3 6 3 6\ndirect\n0.000000 0.000000 0.666667 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.333333 Na\n0.500000 -0.000000 0.167889 Hg\n-0.000000 0.500000 0.834556 Hg\n0.500000 0.500000 0.501223 Hg\n-0.000000 0.500000 0.498778 Hg\n0.500000 -0.000000 0.832112 Hg\n0.500000 0.500000 0.165445 Hg\n0.500000 0.500000 0.833333 I\n0.500000 -0.000000 0.500000 I\n-0.000000 0.500000 0.166667 I\n0.147045 0.852955 0.833333 O\n0.852955 0.147045 0.833333 O\n0.147045 0.294090 0.500000 O\n0.705910 0.852955 0.166667 O\n0.294090 0.147045 0.166667 O\n0.852955 0.705910 0.500000 O\n",
"nsites": 18,
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"elements": [
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"I",
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],
"chemical_system": "Hg-I-Na-O",
"density": 7.318386477832052,
"density_atomic": 0.045351800428198016,
"volume": 396.89714256213495,
"volume_molar": 13.278724776394244,
"formula_full": "Na3 Hg6 I3 O6",
"formula_reduced": "NaHg2IO2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 0.0,
"spacegroup": 180
},
{
"id": "jvasp-106352",
"created_at": "2022-09-04T14:38:41.299192Z",
"updated_at": "2022-09-04T14:38:41.299228Z",
"structure_string": "Mg1 Cd1 Au2\n1.0\n3.333941 0.000000 0.000000\n0.000000 3.333941 0.000000\n-0.000000 0.000000 6.688734\nMg Cd Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.730030 Au\n0.000000 0.000000 0.269969 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"Au"
],
"chemical_system": "Au-Cd-Mg",
"density": 11.852141165903264,
"density_atomic": 0.05380222623342939,
"volume": 74.34636594116706,
"volume_molar": 11.193107017304449,
"formula_full": "Mg1 Cd1 Au2",
"formula_reduced": "MgCdAu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-12544",
"created_at": "2022-09-04T14:38:35.723428Z",
"updated_at": "2022-09-04T14:38:35.723447Z",
"structure_string": "K2 Br2 F8\n1.0\n5.540860 -0.000000 -2.691991\n-1.307886 5.384289 -2.691991\n0.015022 0.019108 7.079225\nK Br F\n2 2 8\ndirect\n0.250000 0.250000 0.500000 K\n0.749999 0.750000 0.500000 K\n-0.000000 0.500000 -0.000000 Br\n0.500000 0.000000 0.000000 Br\n0.965160 0.465160 0.246044 F\n0.719116 0.219116 0.753956 F\n0.034839 0.534840 0.753956 F\n0.219116 0.034840 0.753956 F\n0.280883 0.780884 0.246044 F\n0.465160 0.280884 0.246044 F\n0.780883 0.965161 0.246044 F\n0.534839 0.719116 0.753956 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Br",
"F"
],
"chemical_system": "Br-F-K",
"density": 3.058037200884255,
"density_atomic": 0.05666558918584329,
"volume": 211.76873253085225,
"volume_molar": 10.627509298896529,
"formula_full": "K2 Br2 F8",
"formula_reduced": "KBrF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 140
},
{
"id": "jvasp-115552",
"created_at": "2022-09-04T14:38:46.783649Z",
"updated_at": "2022-09-04T14:38:46.783674Z",
"structure_string": "Ba1 Cd1 O1\n1.0\n4.461126 -0.000000 0.000000\n-0.000000 4.461126 0.000000\n-0.000000 -0.000000 7.815459\nBa Cd O\n1 1 1\ndirect\n0.000000 0.000000 0.426140 Ba\n0.000000 0.000000 -0.028174 Cd\n0.000000 0.000000 0.704918 O\n",
"nsites": 3,
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"elements": [
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"Cd",
"O"
],
"chemical_system": "Ba-Cd-O",
"density": 2.83699330307681,
"density_atomic": 0.019287582040251043,
"volume": 155.54049199839218,
"volume_molar": 31.222891223132383,
"formula_full": "Ba1 Cd1 O1",
"formula_reduced": "BaCdO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 99
},
{
"id": "jvasp-24951",
"created_at": "2022-09-04T14:38:30.798672Z",
"updated_at": "2022-09-04T14:38:30.798687Z",
"structure_string": "Rb2 Na1 Fe1 F6\n1.0\n5.113146 -0.000000 2.952076\n1.704382 4.820720 2.952076\n0.000000 0.000000 5.904153\nRb Na Fe F\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 Na\n0.000000 0.000000 0.000000 Fe\n0.226228 0.773771 0.773772 F\n0.226228 0.773771 0.226229 F\n0.773772 0.226229 0.773771 F\n0.226229 0.226229 0.773771 F\n0.773772 0.226229 0.226229 F\n0.773772 0.773771 0.226229 F\n",
"nsites": 10,
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"elements": [
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"Na",
"Fe",
"F"
],
"chemical_system": "F-Fe-Na-Rb",
"density": 4.1505655381611755,
"density_atomic": 0.06871353566582634,
"volume": 145.53173407686182,
"volume_molar": 8.764125876577506,
"formula_full": "Rb2 Na1 Fe1 F6",
"formula_reduced": "Rb2NaFeF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-112603",
"created_at": "2022-09-04T14:38:42.422401Z",
"updated_at": "2022-09-04T14:38:42.422426Z",
"structure_string": "Ca12 Sb4 I12\n1.0\n10.362414 -0.000000 -3.663667\n-5.181207 8.974114 -3.663667\n-0.000000 -0.000000 10.991000\nCa Sb I\n12 4 12\ndirect\n0.484525 0.492262 0.242262 Ca\n0.750000 0.242263 0.257737 Ca\n0.750000 0.007737 0.492262 Ca\n0.242262 0.484525 0.492262 Ca\n0.257737 0.750000 0.242262 Ca\n0.015475 0.257737 0.007737 Ca\n0.007737 0.015475 0.257737 Ca\n0.492262 0.750000 0.007737 Ca\n0.492262 0.242263 0.484525 Ca\n0.007737 0.492262 0.750000 Ca\n0.257737 0.007737 0.015475 Ca\n0.242262 0.257737 0.750000 Ca\n0.250000 0.500000 -0.000000 Sb\n-0.000000 0.250000 0.500000 Sb\n0.500000 0.000000 0.250000 Sb\n0.250000 0.250000 0.250000 Sb\n0.250000 0.753853 0.746146 I\n0.507707 0.503853 0.753853 I\n0.992292 0.746147 0.996146 I\n0.746146 0.250000 0.753853 I\n0.996146 0.992292 0.746146 I\n0.249999 0.996146 0.503852 I\n0.753853 0.507707 0.503852 I\n0.503853 0.250000 0.996147 I\n0.753852 0.746147 0.249999 I\n0.746146 0.996146 0.992292 I\n0.996146 0.503853 0.249999 I\n0.503853 0.753853 0.507707 I\n",
"nsites": 28,
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"elements": [
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"Sb",
"I"
],
"chemical_system": "Ca-I-Sb",
"density": 4.046722212107735,
"density_atomic": 0.027394810590815288,
"volume": 1022.0913887021951,
"volume_molar": 21.982779329816047,
"formula_full": "Ca12 Sb4 I12",
"formula_reduced": "Ca3SbI3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.0,
"spacegroup": 214
},
{
"id": "jvasp-115560",
"created_at": "2022-09-04T14:38:42.461665Z",
"updated_at": "2022-09-04T14:38:42.461692Z",
"structure_string": "Ba1 Tl1 Cl2\n1.0\n3.782057 0.000000 0.000000\n0.000000 3.782057 0.000000\n0.000000 0.000000 9.310380\nBa Tl Cl\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.184580 Cl\n0.000000 0.000000 0.815419 Cl\n",
"nsites": 4,
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"elements": [
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"Tl",
"Cl"
],
"chemical_system": "Ba-Cl-Tl",
"density": 5.1448406870452885,
"density_atomic": 0.030035609175758576,
"volume": 133.17525796108566,
"volume_molar": 20.05000372977421,
"formula_full": "Ba1 Tl1 Cl2",
"formula_reduced": "BaTlCl2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-115556",
"created_at": "2022-09-04T14:38:42.462119Z",
"updated_at": "2022-09-04T14:38:42.462135Z",
"structure_string": "Ba1 Te1 Cl1\n1.0\n0.000000 3.942556 3.942556\n3.942556 0.000000 3.942556\n3.942556 3.942556 0.000000\nBa Te Cl\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"density": 4.069644771710152,
"density_atomic": 0.02447696950553236,
"volume": 122.56419240633244,
"volume_molar": 24.603293960221905,
"formula_full": "Ba1 Te1 Cl1",
"formula_reduced": "BaTeCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-112650",
"created_at": "2022-09-04T14:38:42.474001Z",
"updated_at": "2022-09-04T14:38:42.474032Z",
"structure_string": "Rb4 Tl1 Sb1 Cl12\n1.0\n7.207016 -0.000000 0.000000\n0.000000 7.207016 0.000000\n-0.000000 -0.000000 10.003746\nRb Tl Sb Cl\n4 1 1 12\ndirect\n0.500000 0.000000 0.773685 Rb\n-0.000000 0.500000 0.226315 Rb\n0.500000 0.000000 0.226315 Rb\n-0.000000 0.500000 0.773685 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sb\n0.743846 0.743846 -0.000000 Cl\n0.261637 0.261637 0.500000 Cl\n0.500000 0.500000 0.742019 Cl\n0.000000 0.000000 0.264869 Cl\n0.256155 0.743846 -0.000000 Cl\n0.738363 0.738363 0.500000 Cl\n0.256155 0.256155 -0.000000 Cl\n0.261637 0.738363 0.500000 Cl\n0.500000 0.500000 0.257981 Cl\n0.000000 0.000000 0.735131 Cl\n0.738363 0.261637 0.500000 Cl\n0.743846 0.256155 -0.000000 Cl\n",
"nsites": 18,
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"volume": 519.6053675268325,
"volume_molar": 17.384092571656215,
"formula_full": "Rb4 Tl1 Sb1 Cl12",
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"spacegroup": 123
},
{
"id": "jvasp-116313",
"created_at": "2022-09-04T14:38:41.266518Z",
"updated_at": "2022-09-04T14:38:41.266556Z",
"structure_string": "Mg2 Cl1\n1.0\n3.271829 0.000000 -1.217251\n0.000000 3.480595 0.000000\n-0.774880 0.000000 7.466535\nMg Cl\n2 1\ndirect\n-0.176919 0.000000 -0.175611 Mg\n-0.012889 0.000000 0.476260 Mg\n0.589808 0.000000 0.099351 Cl\n",
"nsites": 3,
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"volume": 81.74526213233094,
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"formula_full": "Mg2 Cl1",
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"spacegroup": 6
},
{
"id": "jvasp-114936",
"created_at": "2022-09-04T14:38:42.529870Z",
"updated_at": "2022-09-04T14:38:42.529901Z",
"structure_string": "Sr2 P1 F1\n1.0\n2.150804 1.241767 6.135699\n-2.150804 1.241767 6.135699\n0.000000 -2.483534 6.135699\nSr P F\n2 1 1\ndirect\n0.747239 0.747239 0.747233 Sr\n0.252763 0.252763 0.252761 Sr\n0.500001 0.500001 0.499997 P\n0.000000 0.000000 0.000000 F\n",
"nsites": 4,
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"volume": 98.32325474731331,
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"formula_full": "Sr2 P1 F1",
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"formula_anonymous": "ABC2",
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"spacegroup": 166
}
]
}