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{
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{
"id": "jvasp-118928",
"created_at": "2022-09-04T14:38:54.101897Z",
"updated_at": "2022-09-04T14:38:54.101928Z",
"structure_string": "Au1 C3\n1.0\n6.002237 0.196965 -0.518820\n-1.793399 -2.833615 -0.499318\n-0.364107 -1.731720 -3.782534\nAu C\n1 3\ndirect\n0.437858 0.431897 0.338527 Au\n0.872893 0.089961 0.117684 C\n-0.007052 0.593984 0.732720 C\n-0.003982 0.940177 0.389456 C\n",
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{
"id": "jvasp-118923",
"created_at": "2022-09-04T14:38:49.049510Z",
"updated_at": "2022-09-04T14:38:49.049521Z",
"structure_string": "Au1 C1\n1.0\n3.553168 -0.000000 -0.000000\n-1.776584 3.077134 0.000000\n-0.000000 0.000000 2.980267\nAu C\n1 1\ndirect\n0.000000 0.000000 0.000000 Au\n0.333334 0.666667 0.000000 C\n",
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"formula_full": "Au1 C1",
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"spacegroup": 187
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{
"id": "jvasp-14720",
"created_at": "2022-09-04T14:36:40.665143Z",
"updated_at": "2022-09-04T14:36:40.665163Z",
"structure_string": "Ca2 Au4\n1.0\n4.189455 -0.000000 1.799709\n1.757077 5.425445 1.685852\n-0.072595 0.126054 5.945058\nCa Au\n2 4\ndirect\n0.541358 0.708641 0.208642 Ca\n0.458641 0.291357 0.791359 Ca\n0.158947 0.304932 0.377173 Au\n0.841052 0.695066 0.622827 Au\n0.158947 0.877172 0.804933 Au\n0.841052 0.122826 0.195068 Au\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Au"
],
"chemical_system": "Au-Ca",
"density": 10.649608228125825,
"density_atomic": 0.0443307331509942,
"volume": 135.3462840229485,
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"formula_full": "Ca2 Au4",
"formula_reduced": "CaAu2",
"formula_anonymous": "AB2",
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"spacegroup": 74
},
{
"id": "jvasp-61495",
"created_at": "2022-09-04T14:35:56.122106Z",
"updated_at": "2022-09-04T14:35:56.122124Z",
"structure_string": "Ca1 Au5\n1.0\n-0.000000 3.921931 3.921931\n3.921931 0.000000 3.921931\n3.921931 3.921931 -0.000000\nCa Au\n1 5\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Au\n0.624714 0.624714 0.125857 Au\n0.624714 0.624714 0.624714 Au\n0.125857 0.624714 0.624714 Au\n0.624714 0.125857 0.624714 Au\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Au"
],
"chemical_system": "Au-Ca",
"density": 14.106047577639144,
"density_atomic": 0.04973033773049189,
"volume": 120.65069882525918,
"volume_molar": 12.109591518634625,
"formula_full": "Ca1 Au5",
"formula_reduced": "CaAu5",
"formula_anonymous": "AB5",
"energy_above_hull": 0.3940067133333333,
"spacegroup": 216
},
{
"id": "jvasp-109267",
"created_at": "2022-09-04T14:37:58.482257Z",
"updated_at": "2022-09-04T14:37:58.482282Z",
"structure_string": "Ca1 Au3\n1.0\n4.219381 -0.000000 2.436060\n1.406460 3.978070 2.436060\n-0.000000 -0.000000 4.872121\nCa Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Au"
],
"chemical_system": "Au-Ca",
"density": 12.812205138714576,
"density_atomic": 0.0489126014830811,
"volume": 81.77851675674218,
"volume_molar": 12.312043476328002,
"formula_full": "Ca1 Au3",
"formula_reduced": "CaAu3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.287111285,
"spacegroup": 225
},
{
"id": "jvasp-63839",
"created_at": "2022-09-04T14:35:44.961703Z",
"updated_at": "2022-09-04T14:35:44.961739Z",
"structure_string": "Ca2 Au2\n1.0\n1.972142 -5.519167 -0.000000\n1.972142 5.519167 0.000000\n0.000000 -0.000000 4.613118\nCa Au\n2 2\ndirect\n0.861550 0.138448 0.750000 Ca\n0.138448 0.861550 0.250000 Ca\n0.584981 0.415018 0.750000 Au\n0.415018 0.584981 0.250000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Au-Ca",
"density": 7.839219516482609,
"density_atomic": 0.03983122970694325,
"volume": 100.42371348888416,
"volume_molar": 15.119143456799277,
"formula_full": "Ca2 Au2",
"formula_reduced": "CaAu",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-62082",
"created_at": "2022-09-04T14:36:08.014093Z",
"updated_at": "2022-09-04T14:36:08.014105Z",
"structure_string": "Ca10 Au6\n1.0\n-3.908568 3.908568 7.174129\n3.908568 -3.908568 7.174129\n3.908568 3.908568 -7.174129\nCa Au\n10 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.023440 0.523440 0.836013 Ca\n0.687427 0.187426 0.163988 Ca\n0.187426 0.023440 0.500000 Ca\n0.523440 0.687427 0.500000 Ca\n0.476561 0.312574 0.500000 Ca\n0.812574 0.976561 0.500000 Ca\n0.312574 0.812574 0.836013 Ca\n0.976561 0.476560 0.163988 Ca\n0.750000 0.750000 0.000000 Au\n0.250000 0.250000 0.000000 Au\n0.368009 0.868010 0.236020 Au\n0.631991 0.131991 0.763981 Au\n0.131991 0.368010 0.500000 Au\n0.868010 0.631991 0.500000 Au\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.994460359126338,
"density_atomic": 0.036496856972637624,
"volume": 438.39391463203253,
"volume_molar": 16.50043663900952,
"formula_full": "Ca10 Au6",
"formula_reduced": "Ca5Au3",
"formula_anonymous": "A3B5",
"energy_above_hull": 0.1814512499999999,
"spacegroup": 140
},
{
"id": "jvasp-85259",
"created_at": "2022-09-04T14:37:17.960722Z",
"updated_at": "2022-09-04T14:37:17.960746Z",
"structure_string": "Ca10 Au8\n1.0\n7.249469 0.000000 -2.607396\n0.000000 8.047824 0.000000\n-0.070891 0.000000 8.047518\nCa Au\n10 8\ndirect\n0.062074 0.321842 0.689986 Ca\n0.500000 0.500000 -0.000000 Ca\n0.755651 0.167523 0.255582 Ca\n0.244349 0.832476 0.744418 Ca\n0.937926 0.678157 0.310014 Ca\n0.744349 0.667523 0.744417 Ca\n0.255651 0.332477 0.255582 Ca\n0.437926 0.821842 0.310014 Ca\n0.562074 0.178158 0.689986 Ca\n0.000000 0.000000 0.000000 Ca\n0.153883 0.034447 0.417998 Au\n0.632755 0.864791 0.014712 Au\n0.846118 0.965553 0.582001 Au\n0.367245 0.135209 0.985288 Au\n0.346118 0.534446 0.582002 Au\n0.867245 0.364791 0.985288 Au\n0.653883 0.465553 0.417998 Au\n0.132755 0.635209 0.014712 Au\n",
"nsites": 18,
"nelements": 2,
"elements": [
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"Au"
],
"chemical_system": "Au-Ca",
"density": 7.012618634177649,
"density_atomic": 0.03845953706164957,
"volume": 468.02435430115816,
"volume_molar": 15.65838078172048,
"formula_full": "Ca10 Au8",
"formula_reduced": "Ca5Au4",
"formula_anonymous": "A4B5",
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"spacegroup": 14
},
{
"id": "jvasp-79766",
"created_at": "2022-09-04T14:37:17.563198Z",
"updated_at": "2022-09-04T14:37:17.563218Z",
"structure_string": "Ca2 Au2\n1.0\n3.713385 0.000000 -1.328101\n-0.000000 4.613700 0.000000\n0.002106 -0.000000 5.861272\nCa Au\n2 2\ndirect\n0.861569 0.250000 0.723135 Ca\n0.138433 0.750000 0.276865 Ca\n0.584976 0.250000 0.169950 Au\n0.415027 0.750000 0.830051 Au\n",
"nsites": 4,
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"elements": [
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"Au"
],
"chemical_system": "Au-Ca",
"density": 7.838664738381861,
"density_atomic": 0.03982841086841975,
"volume": 100.43082093369763,
"volume_molar": 15.120213507627046,
"formula_full": "Ca2 Au2",
"formula_reduced": "CaAu",
"formula_anonymous": "AB",
"energy_above_hull": 3.4999999999951736e-05,
"spacegroup": 63
},
{
"id": "jvasp-93436",
"created_at": "2022-09-04T14:35:57.760847Z",
"updated_at": "2022-09-04T14:35:57.760876Z",
"structure_string": "Ca1 Au5\n1.0\n4.803397 -0.000000 2.773243\n1.601133 4.528688 2.773243\n0.000000 -0.000000 5.546486\nCa Au\n1 5\ndirect\n0.000000 0.000000 0.000000 Ca\n0.624715 0.624715 0.125853 Au\n0.125853 0.624715 0.624715 Au\n0.250000 0.250000 0.250000 Au\n0.624715 0.125854 0.624715 Au\n0.624715 0.624715 0.624715 Au\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Au-Ca",
"density": 14.105756451336939,
"density_atomic": 0.04972931137571383,
"volume": 120.65318891445989,
"volume_molar": 12.10984144642915,
"formula_full": "Ca1 Au5",
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"formula_anonymous": "AB5",
"energy_above_hull": 0.3940017133333333,
"spacegroup": 216
},
{
"id": "jvasp-61492",
"created_at": "2022-09-04T14:35:51.798487Z",
"updated_at": "2022-09-04T14:35:51.798506Z",
"structure_string": "Ca12 Au4\n1.0\n6.738890 -0.000000 0.000000\n0.000000 7.805322 0.000000\n0.000000 0.000000 9.700044\nCa Au\n12 4\ndirect\n0.862933 0.033388 0.750000 Ca\n0.362933 0.466612 0.250000 Ca\n0.137067 0.966612 0.250000 Ca\n0.637067 0.533388 0.750000 Ca\n0.338220 0.175494 0.937809 Ca\n0.838220 0.324506 0.062190 Ca\n0.661780 0.824506 0.437809 Ca\n0.161780 0.675494 0.562190 Ca\n0.661780 0.824506 0.062190 Ca\n0.161780 0.675494 0.937809 Ca\n0.338220 0.175494 0.562190 Ca\n0.838220 0.324506 0.437809 Ca\n0.047539 0.378441 0.750000 Au\n0.547539 0.121559 0.250000 Au\n0.952461 0.621559 0.250000 Au\n0.452461 0.878440 0.750000 Au\n",
"nsites": 16,
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"density": 4.129430401008716,
"density_atomic": 0.03135935250115089,
"volume": 510.2146161791064,
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"formula_full": "Ca12 Au4",
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"spacegroup": 62
},
{
"id": "jvasp-104759",
"created_at": "2022-09-04T14:36:55.292026Z",
"updated_at": "2022-09-04T14:36:55.292055Z",
"structure_string": "Ca4 Cd3 Au1\n1.0\n3.731226 -0.000000 0.000000\n0.000000 3.731226 0.000000\n-0.000000 -0.000000 15.168946\nCa Cd Au\n4 3 1\ndirect\n0.500001 0.500001 0.113598 Ca\n0.500001 0.500001 0.371911 Ca\n0.500001 0.500001 0.628090 Ca\n0.500001 0.500001 0.886403 Ca\n0.000000 0.000000 0.245146 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.754854 Cd\n0.000000 0.000000 0.000000 Au\n",
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"elements": [
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],
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"volume": 211.18278617683683,
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"formula_full": "Ca4 Cd3 Au1",
"formula_reduced": "Ca4Cd3Au",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.0,
"spacegroup": 123
}
]
}