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{
"id": "jvasp-12438",
"created_at": "2022-09-04T14:37:18.882587Z",
"updated_at": "2022-09-04T14:37:18.882602Z",
"structure_string": "Cd2 In4 Se8\n1.0\n7.057898 -0.000000 4.074879\n2.352633 6.654249 4.074879\n-0.000000 0.000000 8.149757\nCd In Se\n2 4 8\ndirect\n0.875000 0.875000 0.875001 Cd\n0.125000 0.125000 0.125000 Cd\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n-0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.740925 0.740925 0.740926 Se\n0.259075 0.259075 0.722777 Se\n0.259075 0.722776 0.259075 Se\n0.722776 0.259075 0.259075 Se\n0.740925 0.277224 0.740925 Se\n0.277223 0.740925 0.740926 Se\n0.259075 0.259075 0.259075 Se\n0.740925 0.740925 0.277224 Se\n",
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"elements": [
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"density": 5.708359451222767,
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"volume": 382.7534247775041,
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"formula_full": "Cd2 In4 Se8",
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{
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"created_at": "2022-09-04T14:35:53.670084Z",
"updated_at": "2022-09-04T14:35:53.670107Z",
"structure_string": "Cd1 In2 Se4\n1.0\n5.341766 0.000000 -2.383699\n-1.063698 5.234789 -2.383699\n0.033391 0.040858 7.252011\nCd In Se\n1 2 4\ndirect\n0.500000 0.500000 -0.000000 Cd\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.334638 0.334638 0.228508 Se\n0.665363 0.106129 0.771492 Se\n0.893871 0.893871 0.228508 Se\n0.106129 0.665363 0.771492 Se\n",
"nsites": 7,
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"elements": [
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"density": 5.359635286606352,
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"volume": 203.82862013732216,
"volume_molar": 17.535494876907492,
"formula_full": "Cd1 In2 Se4",
"formula_reduced": "Cd(InSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.5038385814285711,
"spacegroup": 121
},
{
"id": "jvasp-3486",
"created_at": "2022-09-04T14:36:54.707818Z",
"updated_at": "2022-09-04T14:36:54.707836Z",
"structure_string": "Cd1 In2 Te4\n1.0\n5.779153 0.000001 -2.586017\n-1.157174 5.662116 -2.586016\n-0.007075 -0.008669 7.734736\nCd In Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 -0.000000 In\n0.250000 0.750000 0.500000 In\n0.417720 0.362809 0.277151 Te\n0.085658 0.582280 0.722849 Te\n0.637190 0.140569 0.722848 Te\n0.859431 0.914343 0.277151 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"In",
"Te"
],
"chemical_system": "Cd-In-Te",
"density": 5.598514796608693,
"density_atomic": 0.027685628449205715,
"volume": 252.83876119491975,
"volume_molar": 21.75186584999761,
"formula_full": "Cd1 In2 Te4",
"formula_reduced": "Cd(InTe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0747958223809523,
"spacegroup": 82
},
{
"id": "jvasp-36590",
"created_at": "2022-09-04T14:37:17.493812Z",
"updated_at": "2022-09-04T14:37:17.493827Z",
"structure_string": "Cd1 Ir1 O3\n1.0\n3.945439 -0.000000 -0.000000\n-0.000000 3.945439 -0.000000\n0.000000 -0.000000 3.945439\nCd Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cd",
"Ir",
"O"
],
"chemical_system": "Cd-Ir-O",
"density": 9.534055483521986,
"density_atomic": 0.08141117159652458,
"volume": 61.416632409862636,
"volume_molar": 7.397192107547416,
"formula_full": "Cd1 Ir1 O3",
"formula_reduced": "CdIrO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.00782027,
"spacegroup": 221
},
{
"id": "jvasp-51171",
"created_at": "2022-09-04T14:37:02.607524Z",
"updated_at": "2022-09-04T14:37:02.607534Z",
"structure_string": "Cd1 Ir1 Ru1\n1.0\n0.000000 3.033675 3.033675\n3.033675 0.000000 3.033675\n3.033675 3.033675 -0.000000\nCd Ir Ru\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.499999 0.499999 0.499999 Ir\n0.749999 0.749999 0.749999 Ru\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Ir",
"Ru"
],
"chemical_system": "Cd-Ir-Ru",
"density": 12.064652312913472,
"density_atomic": 0.05372594970194517,
"volume": 55.83893847652885,
"volume_molar": 11.20899824648789,
"formula_full": "Cd1 Ir1 Ru1",
"formula_reduced": "CdIrRu",
"formula_anonymous": "ABC",
"energy_above_hull": 2.341387116666666,
"spacegroup": 216
},
{
"id": "jvasp-119575",
"created_at": "2022-09-04T14:38:51.686877Z",
"updated_at": "2022-09-04T14:38:51.686890Z",
"structure_string": "Cd1 Mo6 S8\n1.0\n6.537221 0.027397 -0.258082\n-0.269549 6.531719 -0.258082\n0.026179 0.027397 6.542261\nCd Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.777309 0.587574 0.445680 Mo\n0.445679 0.777310 0.587573 Mo\n0.587573 0.445680 0.777309 Mo\n0.222691 0.412427 0.554321 Mo\n0.554321 0.222692 0.412427 Mo\n0.412427 0.554321 0.222691 Mo\n0.772453 0.772454 0.772453 S\n0.227547 0.227548 0.227547 S\n0.266749 0.623113 0.870360 S\n0.870360 0.266750 0.623113 S\n0.623113 0.870361 0.266750 S\n0.733251 0.376888 0.129640 S\n0.129640 0.733251 0.376887 S\n0.376887 0.129640 0.733251 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
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"Mo",
"S"
],
"chemical_system": "Cd-Mo-S",
"density": 5.611991175419039,
"density_atomic": 0.05366912727671697,
"volume": 279.4902909946773,
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"formula_full": "Cd1 Mo6 S8",
"formula_reduced": "Cd(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy_above_hull": 4.023611010000001,
"spacegroup": 148
},
{
"id": "jvasp-114188",
"created_at": "2022-09-04T14:38:39.902688Z",
"updated_at": "2022-09-04T14:38:39.902713Z",
"structure_string": "Cd1 Mo1 O1\n1.0\n2.831028 0.000000 -0.000000\n0.000000 2.831028 0.000000\n-0.000000 -0.000000 6.884123\nCd Mo O\n1 1 1\ndirect\n0.000000 0.000000 0.435117 Cd\n0.000000 0.000000 0.853006 Mo\n0.000000 0.000000 0.102961 O\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Cd-Mo-O",
"density": 6.752102008343651,
"density_atomic": 0.054373126235802725,
"volume": 55.174315101724076,
"volume_molar": 11.075583062639204,
"formula_full": "Cd1 Mo1 O1",
"formula_reduced": "CdMoO",
"formula_anonymous": "ABC",
"energy_above_hull": 1.8406297166666663,
"spacegroup": 99
},
{
"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,
"nelements": 2,
"elements": [
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"N"
],
"chemical_system": "Cd-N",
"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-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,
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"formula_full": "Cd1 N1",
"formula_reduced": "CdN",
"formula_anonymous": "AB",
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"spacegroup": 187
},
{
"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",
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"elements": [
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"density": 7.966943484259381,
"density_atomic": 0.0759040151905232,
"volume": 26.349067239458826,
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"formula_full": "Cd1 N1",
"formula_reduced": "CdN",
"formula_anonymous": "AB",
"energy_above_hull": 1.6974714999999998,
"spacegroup": 221
},
{
"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",
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"elements": [
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"density": 7.490846545812728,
"density_atomic": 0.07136806369050128,
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"formula_full": "Cd2 N2",
"formula_reduced": "CdN",
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"spacegroup": 194
},
{
"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",
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"volume": 26.72165564479309,
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"formula_full": "Cd1 N1",
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"spacegroup": 225
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]
}