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{
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{
"id": "jvasp-51303",
"created_at": "2022-09-04T14:37:05.561705Z",
"updated_at": "2022-09-04T14:37:05.561731Z",
"structure_string": "Si1 B1 Au1\n1.0\n-0.000000 2.826185 2.826185\n2.826185 0.000000 2.826185\n2.826185 2.826185 -0.000000\nSi B Au\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Si\n0.500001 0.500001 0.500001 B\n0.000000 0.000000 0.000000 Au\n",
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"volume": 45.14729729869177,
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"formula_full": "Si1 B1 Au1",
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{
"id": "jvasp-51307",
"created_at": "2022-09-04T14:36:44.646553Z",
"updated_at": "2022-09-04T14:36:44.646565Z",
"structure_string": "Ta1 Au1 Br1\n1.0\n0.000000 3.159905 3.159905\n3.159905 -0.000000 3.159905\n3.159905 3.159905 -0.000000\nTa Au Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.499999 0.499999 0.499999 Au\n0.250000 0.250000 0.250000 Br\n",
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"volume": 63.1033003791123,
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"formula_full": "Ta1 Au1 Br1",
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},
{
"id": "jvasp-102406",
"created_at": "2022-09-04T14:36:43.264635Z",
"updated_at": "2022-09-04T14:36:43.264649Z",
"structure_string": "Rb2 Y1 Au1 Br6\n1.0\n6.846310 -0.000000 3.952719\n2.282103 6.454763 3.952719\n-0.000000 -0.000000 7.905438\nRb Y Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Au\n0.752087 0.247913 0.247914 Br\n0.247913 0.247913 0.752087 Br\n0.247913 0.752086 0.752087 Br\n0.247913 0.752086 0.247914 Br\n0.752087 0.247913 0.752087 Br\n0.752086 0.752086 0.247914 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Y",
"Au",
"Br"
],
"chemical_system": "Au-Br-Rb-Y",
"density": 4.450100195995516,
"density_atomic": 0.028624453385256193,
"volume": 349.3516492842715,
"volume_molar": 21.038448067280363,
"formula_full": "Rb2 Y1 Au1 Br6",
"formula_reduced": "Rb2YAuBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-104521",
"created_at": "2022-09-04T14:37:11.502408Z",
"updated_at": "2022-09-04T14:37:11.502438Z",
"structure_string": "Rb2 Sc1 Au1 Br6\n1.0\n6.687103 0.000000 3.860800\n2.229034 6.304661 3.860800\n-0.000000 -0.000000 7.721601\nRb Sc Au Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Au\n0.757546 0.242454 0.242454 Br\n0.242454 0.242454 0.757546 Br\n0.242453 0.757546 0.757546 Br\n0.242453 0.757546 0.242454 Br\n0.757546 0.242454 0.757546 Br\n0.757545 0.757546 0.242454 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sc",
"Au",
"Br"
],
"chemical_system": "Au-Br-Rb-Sc",
"density": 4.551391145119641,
"density_atomic": 0.03071799683400801,
"volume": 325.54206102817756,
"volume_molar": 19.604601148121958,
"formula_full": "Rb2 Sc1 Au1 Br6",
"formula_reduced": "Rb2ScAuBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-110701",
"created_at": "2022-09-04T14:38:37.417871Z",
"updated_at": "2022-09-04T14:38:37.417885Z",
"structure_string": "Rb2 Sb1 Au1 Br6\n1.0\n6.832795 -0.000000 3.944916\n2.277598 6.442021 3.944916\n-0.000000 -0.000000 7.889832\nRb Sb Au 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 Sb\n0.500001 0.500000 0.500000 Au\n0.748290 0.251710 0.251711 Br\n0.251711 0.251710 0.748290 Br\n0.251711 0.748290 0.748290 Br\n0.251711 0.748290 0.251711 Br\n0.748290 0.251710 0.748290 Br\n0.748290 0.748290 0.251711 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sb",
"Au",
"Br"
],
"chemical_system": "Au-Br-Rb-Sb",
"density": 4.6336498204150285,
"density_atomic": 0.028794644226040153,
"volume": 347.28680519541194,
"volume_molar": 20.9141002497747,
"formula_full": "Rb2 Sb1 Au1 Br6",
"formula_reduced": "Rb2SbAuBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-13132",
"created_at": "2022-09-04T14:37:07.991231Z",
"updated_at": "2022-09-04T14:37:07.991260Z",
"structure_string": "Rb2 Au2 Br8\n1.0\n0.000000 7.450859 0.023823\n6.081668 0.000000 0.000000\n0.000000 -5.616550 -8.763958\nRb Au Br\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.609321 0.989747 0.877193 Br\n0.390680 0.489746 0.622807 Br\n0.390680 0.010254 0.122807 Br\n0.609321 0.510254 0.377193 Br\n0.959510 0.307399 0.828930 Br\n0.040491 0.807399 0.671071 Br\n0.040491 0.692601 0.171071 Br\n0.959509 0.192601 0.328930 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Au",
"Br"
],
"chemical_system": "Au-Br-Rb",
"density": 5.045142037507089,
"density_atomic": 0.030279083358117288,
"volume": 396.31318617123895,
"volume_molar": 19.888781601394054,
"formula_full": "Rb2 Au2 Br8",
"formula_reduced": "RbAuBr4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-99369",
"created_at": "2022-09-04T14:36:39.642443Z",
"updated_at": "2022-09-04T14:36:39.642463Z",
"structure_string": "Rb3 Au1 Br6\n1.0\n7.058644 -0.000000 4.075310\n2.352881 6.654954 4.075310\n-0.000000 -0.000000 8.150620\nRb Au Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.771022 0.228977 0.228977 Br\n0.228977 0.228977 0.771023 Br\n0.228977 0.771022 0.771023 Br\n0.228977 0.771022 0.228977 Br\n0.771022 0.228977 0.771023 Br\n0.771022 0.771022 0.228978 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Au",
"Br"
],
"chemical_system": "Au-Br-Rb",
"density": 4.045552525584215,
"density_atomic": 0.026118186415355068,
"volume": 382.87497611706027,
"volume_molar": 23.057269996585752,
"formula_full": "Rb3 Au1 Br6",
"formula_reduced": "Rb3AuBr6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109831",
"created_at": "2022-09-04T14:38:18.917815Z",
"updated_at": "2022-09-04T14:38:18.917842Z",
"structure_string": "Rb1 Au1 Br3\n1.0\n5.387470 -0.000000 0.000000\n0.000000 5.387470 0.000000\n-0.000000 -0.000000 5.387470\nRb Au Br\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 -0.000000 Br\n0.000000 0.000000 0.500000 Br\n-0.000000 0.500000 -0.000000 Br\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.54481122823407,
"density_atomic": 0.03197535757985276,
"volume": 156.37041704735876,
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"formula_full": "Rb1 Au1 Br3",
"formula_reduced": "RbAuBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0002079999999999,
"spacegroup": 221
},
{
"id": "jvasp-12746",
"created_at": "2022-09-04T14:38:29.315956Z",
"updated_at": "2022-09-04T14:38:29.315966Z",
"structure_string": "Rb2 Au2 Br6\n1.0\n6.621581 0.000000 3.125332\n2.543474 6.052507 3.188364\n0.098294 0.123278 8.368921\nRb Au Br\n2 2 6\ndirect\n0.268870 0.231240 0.231019 Rb\n0.731129 0.768761 0.768981 Rb\n0.000000 0.000000 0.000000 Au\n0.499999 0.500000 0.500000 Au\n0.203666 0.257147 0.816244 Br\n0.277056 0.742854 0.183756 Br\n0.796332 0.742854 0.183756 Br\n0.722942 0.257147 0.816243 Br\n0.722247 0.198534 0.356969 Br\n0.277751 0.801467 0.643030 Br\n",
"nsites": 10,
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"elements": [
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"Au",
"Br"
],
"chemical_system": "Au-Br-Rb",
"density": 5.224408638636026,
"density_atomic": 0.030127686495985916,
"volume": 331.9206073567035,
"volume_molar": 19.9887261864676,
"formula_full": "Rb2 Au2 Br6",
"formula_reduced": "RbAuBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-77247",
"created_at": "2022-09-04T14:38:03.802874Z",
"updated_at": "2022-09-04T14:38:03.802900Z",
"structure_string": "Rb2 Au1 Br1\n1.0\n-11.047402 0.000025 -6.378240\n-9.833753 0.067703 4.276124\n-6.992303 8.104574 -0.645441\nRb Au Br\n2 1 1\ndirect\n0.751764 -0.000000 0.000000 Rb\n0.248236 -0.000000 0.000000 Rb\n0.500000 -0.000000 0.000000 Au\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.8367666177816834,
"density_atomic": 0.0045011674301358995,
"volume": 888.6583452149505,
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"formula_full": "Rb2 Au1 Br1",
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},
{
"id": "jvasp-36820",
"created_at": "2022-09-04T14:38:02.450870Z",
"updated_at": "2022-09-04T14:38:02.450895Z",
"structure_string": "Au2 Br2 O4\n1.0\n-2.179247 2.985111 -0.044083\n3.434401 2.665063 -0.982431\n-3.374354 -2.681929 -8.962433\nAu Br O\n2 2 4\ndirect\n-0.000001 0.500000 0.500000 Au\n0.500000 -0.000000 0.500000 Au\n0.249999 0.356760 0.713520 Br\n0.750000 0.643239 0.286480 Br\n0.255285 0.894528 0.066935 O\n0.755284 0.827592 0.933064 O\n0.744714 0.105471 0.933064 O\n0.244715 0.172406 0.066935 O\n",
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],
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"density": 6.427868134516859,
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"volume": 159.58312864149678,
"volume_molar": 12.012900795003514,
"formula_full": "Au2 Br2 O4",
"formula_reduced": "AuBrO2",
"formula_anonymous": "ABC2",
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"spacegroup": 15
},
{
"id": "jvasp-30512",
"created_at": "2022-09-04T14:37:08.641094Z",
"updated_at": "2022-09-04T14:37:08.641115Z",
"structure_string": "Au2 Br2 O4\n1.0\n-0.000000 0.000000 3.924814\n6.514760 0.105700 0.000000\n-2.381228 6.064901 -0.000000\nAu Br O\n2 2 4\ndirect\n0.499999 0.262477 0.262477 Au\n0.000000 0.737523 0.737523 Au\n0.250000 0.355626 0.644373 Br\n0.749999 0.644373 0.355627 Br\n0.710236 0.020257 0.804552 O\n0.789763 0.195447 0.979743 O\n0.289763 0.804552 0.020257 O\n0.210236 0.979743 0.195448 O\n",
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"formula_full": "Au2 Br2 O4",
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"spacegroup": 20
}
]
}