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{
"id": "jvasp-101545",
"created_at": "2022-09-04T14:36:38.220918Z",
"updated_at": "2022-09-04T14:36:38.220926Z",
"structure_string": "Ca3 Cd1\n1.0\n5.072483 -0.000000 0.000000\n0.000000 5.072483 0.000000\n-0.000000 -0.000000 5.072483\nCa Cd\n3 1\ndirect\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"volume": 130.51541258945412,
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"formula_full": "Ca3 Cd1",
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{
"id": "jvasp-105729",
"created_at": "2022-09-04T14:36:18.165605Z",
"updated_at": "2022-09-04T14:36:18.165631Z",
"structure_string": "Ca2 Cd6\n1.0\n6.682755 -0.000000 -0.000000\n-3.341376 5.787436 0.000000\n0.000000 -0.000000 5.059167\nCa Cd\n2 6\ndirect\n0.333333 0.666667 0.750001 Ca\n0.666666 0.333333 0.250000 Ca\n0.160354 0.320709 0.250000 Cd\n0.679290 0.839646 0.250000 Cd\n0.160354 0.839646 0.250000 Cd\n0.839645 0.679291 0.750001 Cd\n0.320709 0.160355 0.750001 Cd\n0.839645 0.160355 0.750001 Cd\n",
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"elements": [
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"density": 6.404095555475433,
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"volume": 195.66842822082128,
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"formula_full": "Ca2 Cd6",
"formula_reduced": "CaCd3",
"formula_anonymous": "AB3",
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"spacegroup": 194
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{
"id": "jvasp-20066",
"created_at": "2022-09-04T14:35:58.829081Z",
"updated_at": "2022-09-04T14:35:58.829101Z",
"structure_string": "Ca1 Cd1\n1.0\n3.800561 0.000000 0.000000\n-0.000000 3.800561 0.000000\n-0.000000 -0.000000 3.800561\nCa Cd\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Ca-Cd",
"density": 4.612586158868807,
"density_atomic": 0.036432323808189504,
"volume": 54.89630610799596,
"volume_molar": 16.529664129319972,
"formula_full": "Ca1 Cd1",
"formula_reduced": "CaCd",
"formula_anonymous": "AB",
"energy_above_hull": 0.2334612499999999,
"spacegroup": 221
},
{
"id": "jvasp-19714",
"created_at": "2022-09-04T14:38:29.457697Z",
"updated_at": "2022-09-04T14:38:29.457721Z",
"structure_string": "Ca2 Cd4\n1.0\n4.565579 0.000000 1.961658\n1.961801 5.560472 1.727899\n0.065009 0.136008 6.142510\nCa Cd\n2 4\ndirect\n0.478477 0.271523 0.771523 Ca\n0.521523 0.728477 0.228477 Ca\n0.834043 0.140641 0.191275 Cd\n0.165957 0.859359 0.808725 Cd\n0.165957 0.308725 0.359359 Cd\n0.834043 0.691275 0.640641 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
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],
"chemical_system": "Ca-Cd",
"density": 5.68757631780144,
"density_atomic": 0.038789790691822555,
"volume": 154.6798756319375,
"volume_molar": 15.525066396580362,
"formula_full": "Ca2 Cd4",
"formula_reduced": "CaCd2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.09990375,
"spacegroup": 74
},
{
"id": "jvasp-57638",
"created_at": "2022-09-04T14:38:36.694286Z",
"updated_at": "2022-09-04T14:38:36.694317Z",
"structure_string": "Ca4 Cd8\n1.0\n3.008589 -5.211028 0.000000\n3.008589 5.211028 -0.000000\n0.000000 -0.000000 9.578587\nCa Cd\n4 8\ndirect\n0.333333 0.666667 0.059836 Ca\n0.666667 0.333333 0.559836 Ca\n0.666667 0.333333 0.940165 Ca\n0.333333 0.666667 0.440164 Ca\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.341753 0.170876 0.250000 Cd\n0.170876 0.341753 0.750000 Cd\n0.170876 0.829124 0.750000 Cd\n0.829124 0.170876 0.250000 Cd\n0.829124 0.658247 0.250000 Cd\n0.658247 0.829124 0.750000 Cd\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"chemical_system": "Ca-Cd",
"density": 5.858323273428403,
"density_atomic": 0.039954300546275995,
"volume": 300.3431379333327,
"volume_molar": 15.072572107788542,
"formula_full": "Ca4 Cd8",
"formula_reduced": "CaCd2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.10738375,
"spacegroup": 194
},
{
"id": "jvasp-8195",
"created_at": "2022-09-04T14:37:51.446730Z",
"updated_at": "2022-09-04T14:37:51.446753Z",
"structure_string": "Ca2 C4\n1.0\n3.812333 0.000000 0.000000\n-1.906167 3.403787 -1.074783\n0.000000 0.071092 7.414763\nCa C\n2 4\ndirect\n0.797280 0.594562 0.753334 Ca\n0.202719 0.405438 0.246666 Ca\n0.079449 0.158899 0.564612 C\n0.920550 0.841102 0.435388 C\n0.452280 0.904561 0.058886 C\n0.547719 0.095439 0.941114 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"density": 2.2058183554175863,
"density_atomic": 0.06217101235849474,
"volume": 96.50799902376352,
"volume_molar": 9.686412576450774,
"formula_full": "Ca2 C4",
"formula_reduced": "CaC2",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-36373",
"created_at": "2022-09-04T14:37:18.552688Z",
"updated_at": "2022-09-04T14:37:18.552719Z",
"structure_string": "Ca1 C2\n1.0\n2.398884 1.384997 2.152067\n-2.398884 1.384997 2.152067\n0.000000 -2.769993 2.152067\nCa C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.597624 0.597624 0.597622 C\n0.402379 0.402379 0.402377 C\n",
"nsites": 3,
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"elements": [
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"density": 2.481064458183001,
"density_atomic": 0.06992882651151758,
"volume": 42.90076281354281,
"volume_molar": 8.611814412484282,
"formula_full": "Ca1 C2",
"formula_reduced": "CaC2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.439830139999999,
"spacegroup": 166
},
{
"id": "jvasp-7816",
"created_at": "2022-09-04T14:36:39.640245Z",
"updated_at": "2022-09-04T14:36:39.640264Z",
"structure_string": "Ca2 C4\n1.0\n3.764017 0.006832 0.966895\n1.476924 3.462161 0.966895\n-0.043238 -0.028620 7.359972\nCa C\n2 4\ndirect\n0.824850 0.175151 0.249999 Ca\n0.175150 0.824848 0.749999 Ca\n0.141894 0.423071 0.439781 C\n0.576929 0.858105 0.060218 C\n0.423071 0.141894 0.939781 C\n0.858106 0.576928 0.560218 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"density": 2.2164302830479823,
"density_atomic": 0.06247010964464997,
"volume": 96.04593355334136,
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"formula_full": "Ca2 C4",
"formula_reduced": "CaC2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.3787468066666664,
"spacegroup": 15
},
{
"id": "jvasp-56582",
"created_at": "2022-09-04T14:38:27.078326Z",
"updated_at": "2022-09-04T14:38:27.078353Z",
"structure_string": "Ca4 C8\n1.0\n6.060389 0.000000 0.000000\n-0.000000 6.060389 0.000000\n-0.000000 -0.000000 6.060389\nCa C\n4 8\ndirect\n0.250000 0.250000 0.750000 Ca\n0.750000 0.750000 0.750000 Ca\n0.250000 0.750000 0.250000 Ca\n0.750000 0.250000 0.250000 Ca\n0.591082 0.408918 0.591082 C\n0.091082 0.908918 0.908918 C\n0.091082 0.091082 0.091082 C\n0.408918 0.591082 0.591082 C\n0.591082 0.591082 0.408918 C\n0.908918 0.908918 0.091082 C\n0.408918 0.408918 0.408918 C\n0.908918 0.091082 0.908918 C\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "C-Ca",
"density": 1.9127647047922265,
"density_atomic": 0.05391129229134437,
"volume": 222.58787519227465,
"volume_molar": 11.170462632309919,
"formula_full": "Ca4 C8",
"formula_reduced": "CaC2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.684566806666666,
"spacegroup": 224
},
{
"id": "jvasp-52602",
"created_at": "2022-09-04T14:37:05.057660Z",
"updated_at": "2022-09-04T14:37:05.057680Z",
"structure_string": "Ca2 C4\n1.0\n3.764497 0.000000 0.000000\n0.000000 4.869180 0.000000\n0.000000 0.000000 5.329022\nCa C\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.871313 0.500002 C\n0.500000 0.628687 0.000002 C\n0.500000 0.371313 -0.000002 C\n0.000000 0.128687 0.499998 C\n",
"nsites": 6,
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"density": 2.1793288065549294,
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"volume": 97.6810452149064,
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"formula_full": "Ca2 C4",
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"formula_anonymous": "AB2",
"energy_above_hull": 3.380816806666666,
"spacegroup": 71
},
{
"id": "jvasp-8004",
"created_at": "2022-09-04T14:37:01.439400Z",
"updated_at": "2022-09-04T14:37:01.439429Z",
"structure_string": "Ca1 C2\n1.0\n3.422761 0.000000 -1.778490\n-0.924116 3.295649 -1.778490\n0.008498 0.011209 4.199206\nCa C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.598340 0.598341 0.196681 C\n0.401659 0.401660 0.803320 C\n",
"nsites": 3,
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"elements": [
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"density": 2.2406239565545807,
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"volume": 47.504427297694654,
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"formula_full": "Ca1 C2",
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"formula_anonymous": "AB2",
"energy_above_hull": 3.380920139999999,
"spacegroup": 139
},
{
"id": "jvasp-117955",
"created_at": "2022-09-04T14:38:53.960865Z",
"updated_at": "2022-09-04T14:38:53.960895Z",
"structure_string": "Ca2 C2\n1.0\n5.182627 0.106237 0.496392\n2.648209 -2.563289 0.213297\n0.730929 0.096513 -6.178347\nCa C\n2 2\ndirect\n0.115706 0.133131 0.919685 Ca\n0.615674 0.133377 0.419674 Ca\n0.114858 0.133390 0.523243 C\n0.116453 0.133407 0.316123 C\n",
"nsites": 4,
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"formula_full": "Ca2 C2",
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"formula_anonymous": "AB",
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"spacegroup": 123
}
]
}