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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4555",
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"results": [
{
"id": "jvasp-20309",
"created_at": "2022-09-04T14:38:17.136752Z",
"updated_at": "2022-09-04T14:38:17.136772Z",
"structure_string": "K1 F1\n1.0\n3.261967 0.000000 1.883297\n1.087322 3.075412 1.883297\n0.000000 0.000000 3.766595\nK F\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 F\n",
"nsites": 2,
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"elements": [
"K",
"F"
],
"chemical_system": "F-K",
"density": 2.553105683653702,
"density_atomic": 0.052929550079640154,
"volume": 37.78607596306243,
"volume_molar": 11.377653410880725,
"formula_full": "K1 F1",
"formula_reduced": "KF",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-38055",
"created_at": "2022-09-04T14:38:06.220401Z",
"updated_at": "2022-09-04T14:38:06.220423Z",
"structure_string": "Rb2 S1 Br1 Cl6\n1.0\n-0.000000 5.246253 5.246253\n5.246253 0.000000 5.246253\n5.246253 5.246253 -0.000000\nRb S Br Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n0.224325 0.775674 0.775674 Cl\n0.224325 0.775674 0.224325 Cl\n0.775674 0.224325 0.775674 Cl\n0.775674 0.775674 0.224325 Cl\n0.224325 0.224325 0.775674 Cl\n0.775674 0.224325 0.224325 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"S",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Rb-S",
"density": 2.8498533462685978,
"density_atomic": 0.03462759366202714,
"volume": 288.7870320300677,
"volume_molar": 17.391161565476963,
"formula_full": "Rb2 S1 Br1 Cl6",
"formula_reduced": "Rb2SBrCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109026",
"created_at": "2022-09-04T14:38:17.221749Z",
"updated_at": "2022-09-04T14:38:17.221784Z",
"structure_string": "Ca2 Zn1 Ga1\n1.0\n4.463859 -0.000000 2.577210\n1.487953 4.208566 2.577210\n-0.000000 -0.000000 5.154420\nCa Zn Ga\n2 1 1\ndirect\n0.750000 0.750001 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Ga"
],
"chemical_system": "Ca-Ga-Zn",
"density": 3.6918539063707283,
"density_atomic": 0.04130813402921406,
"volume": 96.8332289512547,
"volume_molar": 14.578583374744074,
"formula_full": "Ca2 Zn1 Ga1",
"formula_reduced": "Ca2ZnGa",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-33830",
"created_at": "2022-09-04T14:38:06.207491Z",
"updated_at": "2022-09-04T14:38:06.207508Z",
"structure_string": "Lu2 Br6\n1.0\n9.573194 -0.000000 0.000000\n-4.786597 8.290631 0.000000\n-0.000000 -0.000000 3.647041\nLu Br\n2 6\ndirect\n0.333333 0.666666 0.750001 Lu\n0.666668 0.333333 0.250000 Lu\n0.208396 0.416794 0.250000 Br\n0.583205 0.791603 0.250000 Br\n0.208397 0.791603 0.250000 Br\n0.791603 0.583207 0.750001 Br\n0.416793 0.208397 0.750001 Br\n0.791603 0.208397 0.750001 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Lu",
"Br"
],
"chemical_system": "Br-Lu",
"density": 4.757798489548224,
"density_atomic": 0.027637890726732114,
"volume": 289.45768977450166,
"volume_molar": 21.789436898580774,
"formula_full": "Lu2 Br6",
"formula_reduced": "LuBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-109486",
"created_at": "2022-09-04T14:38:16.529733Z",
"updated_at": "2022-09-04T14:38:16.529764Z",
"structure_string": "Rb2 Al1 Tl1 Br6\n1.0\n6.869209 -0.000000 3.965940\n2.289736 6.476352 3.965940\n-0.000000 -0.000000 7.931879\nRb Al Tl Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.775632 0.224368 0.224369 Br\n0.224369 0.224368 0.775631 Br\n0.224369 0.775631 0.775631 Br\n0.224369 0.775631 0.224368 Br\n0.775632 0.224368 0.775631 Br\n0.775632 0.775631 0.224368 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Tl",
"Br"
],
"chemical_system": "Al-Br-Rb-Tl",
"density": 4.149241563635046,
"density_atomic": 0.028339145041462878,
"volume": 352.86879633697646,
"volume_molar": 21.25025561353045,
"formula_full": "Rb2 Al1 Tl1 Br6",
"formula_reduced": "Rb2AlTlBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-108973",
"created_at": "2022-09-04T14:38:18.180453Z",
"updated_at": "2022-09-04T14:38:18.180482Z",
"structure_string": "K3 Ru1 F6\n1.0\n5.442484 -0.000000 3.142219\n1.814161 5.131223 3.142219\n-0.000000 -0.000000 6.284439\nK Ru F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750001 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 Ru\n0.225557 0.225557 0.774443 F\n0.225557 0.774442 0.774443 F\n0.774442 0.774442 0.225558 F\n0.225557 0.774442 0.225558 F\n0.774442 0.225557 0.774443 F\n0.774442 0.225557 0.225558 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Ru",
"F"
],
"chemical_system": "F-K-Ru",
"density": 3.144612714104633,
"density_atomic": 0.0569790802570915,
"volume": 175.5030083827199,
"volume_molar": 10.569038202841993,
"formula_full": "K3 Ru1 F6",
"formula_reduced": "K3RuF6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-19693",
"created_at": "2022-09-04T14:38:28.006393Z",
"updated_at": "2022-09-04T14:38:28.006403Z",
"structure_string": "Ag2 F1\n1.0\n1.504144 -2.605254 -0.000000\n1.504144 2.605254 0.000000\n0.000000 0.000000 5.768739\nAg F\n2 1\ndirect\n0.333332 0.666665 0.692301 Ag\n0.666665 0.333332 0.307699 Ag\n0.000000 0.000000 0.000000 F\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ag",
"F"
],
"chemical_system": "Ag-F",
"density": 8.621368532810134,
"density_atomic": 0.06635457651602228,
"volume": 45.2116516676978,
"volume_molar": 9.075697677832164,
"formula_full": "Ag2 F1",
"formula_reduced": "Ag2F",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-37478",
"created_at": "2022-09-04T14:38:06.392988Z",
"updated_at": "2022-09-04T14:38:06.392999Z",
"structure_string": "Yb1 Ac1 Mg2\n1.0\n-0.000000 4.018213 4.018213\n4.018213 0.000000 4.018213\n4.018213 4.018213 -0.000000\nYb Ac Mg\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Yb\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500001 0.500001 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Ac",
"Mg"
],
"chemical_system": "Ac-Mg-Yb",
"density": 5.741533600558344,
"density_atomic": 0.03082699077925403,
"volume": 129.7564212038472,
"volume_molar": 19.535285825085413,
"formula_full": "Yb1 Ac1 Mg2",
"formula_reduced": "AcYbMg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-36988",
"created_at": "2022-09-04T14:38:09.481613Z",
"updated_at": "2022-09-04T14:38:09.481640Z",
"structure_string": "Tl1 Zn1 F3\n1.0\n4.160985 -0.000377 -0.005654\n0.000403 4.161116 -0.002823\n0.005939 0.002942 4.161209\nTl Zn F\n1 1 3\ndirect\n0.988039 0.000002 0.997990 Tl\n0.487958 0.500002 0.498004 Zn\n0.488008 -0.000005 0.498006 F\n0.987989 0.499998 0.498005 F\n0.488004 0.499999 0.998006 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tl",
"Zn",
"F"
],
"chemical_system": "F-Tl-Zn",
"density": 7.531612882384302,
"density_atomic": 0.06939743963705917,
"volume": 72.04876759358038,
"volume_molar": 8.677756400661352,
"formula_full": "Tl1 Zn1 F3",
"formula_reduced": "TlZnF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-108958",
"created_at": "2022-09-04T14:38:28.003139Z",
"updated_at": "2022-09-04T14:38:28.003150Z",
"structure_string": "Ti1 Zn1 F6\n1.0\n4.529659 0.096697 2.976198\n1.655128 4.217548 2.976198\n0.138622 0.096697 5.418150\nTi Zn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500001 0.500000 Zn\n0.628281 0.893367 0.238989 F\n0.893365 0.238990 0.628281 F\n0.761011 0.371720 0.106634 F\n0.106634 0.761012 0.371719 F\n0.371718 0.106635 0.761011 F\n0.238988 0.628282 0.893366 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"F"
],
"chemical_system": "F-Ti-Zn",
"density": 3.7695468473377107,
"density_atomic": 0.07990882877931776,
"volume": 100.11409405202775,
"volume_molar": 7.536264580514874,
"formula_full": "Ti1 Zn1 F6",
"formula_reduced": "TiZnF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 148
},
{
"id": "jvasp-109230",
"created_at": "2022-09-04T14:38:10.328855Z",
"updated_at": "2022-09-04T14:38:10.328876Z",
"structure_string": "K2 Li1 Bi1 Br6\n1.0\n6.741386 -0.000000 3.892141\n2.247129 6.355839 3.892141\n-0.000000 -0.000000 7.784282\nK Li Bi Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.741791 0.258209 0.258209 Br\n0.258209 0.258209 0.741791 Br\n0.258209 0.741791 0.741790 Br\n0.258209 0.741791 0.258209 Br\n0.741791 0.258209 0.741790 Br\n0.741791 0.741791 0.258209 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-K-Li",
"density": 3.8511670168928003,
"density_atomic": 0.029981914199891532,
"volume": 333.5344078876784,
"volume_molar": 20.08591152602854,
"formula_full": "K2 Li1 Bi1 Br6",
"formula_reduced": "K2LiBiBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-36977",
"created_at": "2022-09-04T14:38:17.748959Z",
"updated_at": "2022-09-04T14:38:17.748973Z",
"structure_string": "Tl1 Cd1 F3\n1.0\n4.450490 -0.006970 -0.030563\n0.002130 4.452205 -0.010127\n0.027557 0.015755 4.451620\nTl Cd F\n1 1 3\ndirect\n0.012995 0.972420 0.970527 Tl\n0.493504 0.493976 0.491994 Cd\n0.471821 0.997818 0.515782 F\n0.990026 0.517440 0.515893 F\n0.471657 0.518337 0.995804 F\n",
"nsites": 5,
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"elements": [
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"Cd",
"F"
],
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"density": 7.036437765926595,
"density_atomic": 0.05668219358988878,
"volume": 88.21112387033521,
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"formula_full": "Tl1 Cd1 F3",
"formula_reduced": "TlCdF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 160
}
]
}