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{
"id": "jvasp-105134",
"created_at": "2022-09-04T14:36:54.734460Z",
"updated_at": "2022-09-04T14:36:54.734484Z",
"structure_string": "Cd3 Ir1\n1.0\n4.205430 -0.000000 0.000000\n0.000000 4.205430 0.000000\n-0.000000 -0.000000 4.205430\nCd Ir\n3 1\ndirect\n-0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 -0.000000 Cd\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"density": 11.820689908975808,
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"volume": 74.375727269843,
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"formula_full": "Cd3 Ir1",
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{
"id": "jvasp-107648",
"created_at": "2022-09-04T14:36:58.602045Z",
"updated_at": "2022-09-04T14:36:58.602066Z",
"structure_string": "Cd3 Ir1\n1.0\n3.784392 -0.028055 -3.635603\n-0.705941 3.718071 -3.635603\n0.023405 0.028055 5.247731\nCd Ir\n3 1\ndirect\n0.750000 0.250000 0.500001 Cd\n0.250001 0.749999 0.500000 Cd\n0.500000 0.500000 0.000001 Cd\n0.000000 0.000000 0.000000 Ir\n",
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"elements": [
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"volume": 74.51175424206333,
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"formula_full": "Cd3 Ir1",
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"spacegroup": 139
},
{
"id": "jvasp-98405",
"created_at": "2022-09-04T14:35:42.325865Z",
"updated_at": "2022-09-04T14:35:42.325890Z",
"structure_string": "Cd24 N16\n1.0\n8.950036 0.000000 -3.164316\n-4.475017 7.750958 -3.164316\n-0.000000 -0.000000 9.492947\nCd N\n24 16\ndirect\n0.755455 0.030540 0.476978 Cd\n0.476978 0.755455 0.030540 Cd\n0.969460 0.523022 0.244545 Cd\n0.255455 0.778477 0.724914 Cd\n0.446438 0.469460 0.224914 Cd\n0.023022 0.053562 0.278476 Cd\n0.778477 0.724915 0.255454 Cd\n0.775086 0.553562 0.530540 Cd\n0.553562 0.530540 0.775086 Cd\n0.469460 0.224914 0.446438 Cd\n0.721524 0.976979 0.946438 Cd\n0.976979 0.946438 0.721523 Cd\n0.278477 0.023022 0.053562 Cd\n0.523022 0.244545 0.969460 Cd\n0.724915 0.255455 0.778476 Cd\n0.221524 0.275086 0.744545 Cd\n0.744546 0.221524 0.275085 Cd\n0.030540 0.476978 0.755455 Cd\n0.275086 0.744545 0.221523 Cd\n0.244545 0.969460 0.523021 Cd\n0.946438 0.721524 0.976978 Cd\n0.224914 0.446438 0.469460 Cd\n0.530540 0.775086 0.553562 Cd\n0.053562 0.278477 0.023022 Cd\n0.500000 0.500000 0.500000 N\n0.278533 0.528533 0.750000 N\n0.750000 0.778533 0.028532 N\n0.528533 0.750000 0.278532 N\n0.721468 0.471468 0.250000 N\n0.028533 0.750000 0.778533 N\n0.750000 0.278533 0.528532 N\n0.778533 0.028533 0.750000 N\n0.250000 0.721468 0.471467 N\n0.471468 0.250000 0.721467 N\n0.971468 0.250000 0.221467 N\n0.250000 0.221467 0.971468 N\n0.221467 0.971468 0.250000 N\n0.500000 -0.000000 -0.000000 N\n0.000000 0.000000 0.500000 N\n-0.000000 0.500000 -0.000000 N\n",
"nsites": 40,
"nelements": 2,
"elements": [
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"N"
],
"chemical_system": "Cd-N",
"density": 7.367901420777007,
"density_atomic": 0.06074055689126113,
"volume": 658.5385786239784,
"volume_molar": 9.914530040909813,
"formula_full": "Cd24 N16",
"formula_reduced": "Cd3N2",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.0751931499999998,
"spacegroup": 206
},
{
"id": "jvasp-36267",
"created_at": "2022-09-04T14:37:58.042841Z",
"updated_at": "2022-09-04T14:37:58.042863Z",
"structure_string": "Cd1 N1\n1.0\n2.372891 2.372891 0.000000\n2.372891 -0.000000 -2.372891\n0.000000 2.372891 -2.372891\nCd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
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"elements": [
"Cd",
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],
"chemical_system": "Cd-N",
"density": 7.855857898558899,
"density_atomic": 0.07484566175785275,
"volume": 26.72165564479309,
"volume_molar": 8.046078581659627,
"formula_full": "Cd1 N1",
"formula_reduced": "CdN",
"formula_anonymous": "AB",
"energy_above_hull": 1.5358565,
"spacegroup": 225
},
{
"id": "jvasp-36181",
"created_at": "2022-09-04T14:37:16.753200Z",
"updated_at": "2022-09-04T14:37:16.753219Z",
"structure_string": "Cd2 N2\n1.0\n1.665170 -2.884160 -0.000000\n1.665170 2.884160 0.000000\n-0.000000 0.000000 5.835098\nCd N\n2 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"N"
],
"chemical_system": "Cd-N",
"density": 7.490846545812728,
"density_atomic": 0.07136806369050128,
"volume": 56.04747828589862,
"volume_molar": 8.438145087018125,
"formula_full": "Cd2 N2",
"formula_reduced": "CdN",
"formula_anonymous": "AB",
"energy_above_hull": 1.5922164999999997,
"spacegroup": 194
},
{
"id": "jvasp-36184",
"created_at": "2022-09-04T14:37:16.469791Z",
"updated_at": "2022-09-04T14:37:16.469809Z",
"structure_string": "Cd1 N1\n1.0\n2.975695 0.000000 0.000000\n0.000000 2.975695 0.000000\n-0.000000 0.000000 2.975695\nCd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500001 0.500001 0.500001 N\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Cd-N",
"density": 7.966943484259381,
"density_atomic": 0.0759040151905232,
"volume": 26.349067239458826,
"volume_molar": 7.9338895905362845,
"formula_full": "Cd1 N1",
"formula_reduced": "CdN",
"formula_anonymous": "AB",
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"spacegroup": 221
},
{
"id": "jvasp-36279",
"created_at": "2022-09-04T14:37:11.526912Z",
"updated_at": "2022-09-04T14:37:11.526927Z",
"structure_string": "Cd1 N1\n1.0\n1.651962 -2.861283 -0.000000\n1.651962 2.861283 0.000000\n0.000000 -0.000000 2.978898\nCd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666666 0.500000 N\n",
"nsites": 2,
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"elements": [
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],
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"density": 7.45436211656225,
"density_atomic": 0.07102046304823272,
"volume": 28.16089777733107,
"volume_molar": 8.479444517152944,
"formula_full": "Cd1 N1",
"formula_reduced": "CdN",
"formula_anonymous": "AB",
"energy_above_hull": 1.6116965,
"spacegroup": 187
},
{
"id": "jvasp-36269",
"created_at": "2022-09-04T14:36:52.101657Z",
"updated_at": "2022-09-04T14:36:52.101684Z",
"structure_string": "Cd1 N1\n1.0\n2.551903 2.551903 -0.000000\n2.551903 0.000000 -2.551903\n-0.000000 2.551903 -2.551903\nCd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.749999 0.749999 0.749999 N\n",
"nsites": 2,
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"elements": [
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"N"
],
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"density": 6.315889149500861,
"density_atomic": 0.060173810306618475,
"volume": 33.237050966340774,
"volume_molar": 10.007909968329908,
"formula_full": "Cd1 N1",
"formula_reduced": "CdN",
"formula_anonymous": "AB",
"energy_above_hull": 1.5963065,
"spacegroup": 216
},
{
"id": "jvasp-78362",
"created_at": "2022-09-04T14:37:51.305683Z",
"updated_at": "2022-09-04T14:37:51.305708Z",
"structure_string": "Cd1 N1\n1.0\n-2.551772 -2.551772 0.000000\n-2.551772 0.000000 -2.551772\n0.000000 -2.551772 -2.551772\nCd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.749999 0.749999 0.749999 N\n",
"nsites": 2,
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"elements": [
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],
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"density": 6.316861913471727,
"density_atomic": 0.0601830781885066,
"volume": 33.23193263288331,
"volume_molar": 10.006368802103035,
"formula_full": "Cd1 N1",
"formula_reduced": "CdN",
"formula_anonymous": "AB",
"energy_above_hull": 1.5964465,
"spacegroup": 216
},
{
"id": "jvasp-105133",
"created_at": "2022-09-04T14:36:53.984072Z",
"updated_at": "2022-09-04T14:36:53.984097Z",
"structure_string": "Cd3 Ni1\n1.0\n4.168115 0.000000 0.000000\n0.000000 4.168115 0.000000\n0.000000 0.000000 4.168115\nCd Ni\n3 1\ndirect\n-0.000000 0.500001 0.500001 Cd\n0.500001 0.000000 0.500001 Cd\n0.500001 0.500001 -0.000000 Cd\n0.000000 0.000000 0.000000 Ni\n",
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"elements": [
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],
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"density": 9.079135131472652,
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"volume": 72.41342321464693,
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"formula_full": "Cd3 Ni1",
"formula_reduced": "Cd3Ni",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-9118",
"created_at": "2022-09-04T14:38:08.777998Z",
"updated_at": "2022-09-04T14:38:08.778020Z",
"structure_string": "Cd4 O8\n1.0\n5.367882 -0.000000 0.000000\n-0.000000 5.367882 -0.000000\n0.000000 -0.000000 5.367882\nCd O\n4 8\ndirect\n0.500000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.081002 0.418998 0.581001 O\n0.418998 0.581001 0.081002 O\n0.581001 0.081002 0.418998 O\n0.918998 0.918998 0.918998 O\n0.081002 0.081002 0.081002 O\n0.418998 0.918998 0.581001 O\n0.581001 0.418998 0.918998 O\n0.918998 0.581001 0.418998 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cd-O",
"density": 6.201501802601332,
"density_atomic": 0.07758403541497541,
"volume": 154.67099559613445,
"volume_molar": 7.762087558077182,
"formula_full": "Cd4 O8",
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"energy_above_hull": 0.9252384166666672,
"spacegroup": 205
},
{
"id": "jvasp-118005",
"created_at": "2022-09-04T14:38:49.434110Z",
"updated_at": "2022-09-04T14:38:49.434137Z",
"structure_string": "Cd2 O2\n1.0\n4.015627 -0.458270 -0.618562\n1.181189 -6.085158 -0.153969\n1.763463 -1.848273 -2.979866\nCd O\n2 2\ndirect\n0.158520 0.895071 -0.024156 Cd\n0.840892 0.513973 0.009696 Cd\n0.401761 0.243339 0.858673 O\n0.597618 0.165714 0.126864 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.57140075501756,
"density_atomic": 0.0616365969590655,
"volume": 64.89650949835057,
"volume_molar": 9.770397875793602,
"formula_full": "Cd2 O2",
"formula_reduced": "CdO",
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"spacegroup": 2
}
]
}