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{
"id": "jvasp-106501",
"created_at": "2022-09-04T14:36:44.021899Z",
"updated_at": "2022-09-04T14:36:44.021909Z",
"structure_string": "Cd1 Pb3\n1.0\n4.396907 -0.122010 -4.206223\n-0.885994 4.308444 -4.206223\n0.102323 0.122010 6.083965\nCd Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500001 Pb\n0.250000 0.749999 0.500001 Pb\n0.500001 0.500000 0.000001 Pb\n",
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"elements": [
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"volume": 119.21393604327324,
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"formula_full": "Cd1 Pb3",
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{
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"created_at": "2022-09-04T14:36:57.701945Z",
"updated_at": "2022-09-04T14:36:57.701966Z",
"structure_string": "Cd1 Pb3 Se4\n1.0\n4.280142 0.020231 13.573881\n2.106206 3.726114 13.573881\n0.034488 0.020231 14.232662\nCd Pb Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.253270 0.253269 0.253270 Pb\n0.500001 0.499999 0.500000 Pb\n0.746732 0.746729 0.746730 Pb\n0.123294 0.123294 0.123294 Se\n0.369403 0.369401 0.369402 Se\n0.630599 0.630597 0.630598 Se\n0.876708 0.876704 0.876706 Se\n",
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"elements": [
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"density": 7.780990747471495,
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"volume": 224.0484092820164,
"volume_molar": 16.865638221879916,
"formula_full": "Cd1 Pb3 Se4",
"formula_reduced": "CdPb3Se4",
"formula_anonymous": "AB3C4",
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},
{
"id": "jvasp-81103",
"created_at": "2022-09-04T14:37:17.841243Z",
"updated_at": "2022-09-04T14:37:17.841263Z",
"structure_string": "Cd1 Pd1 Au2\n1.0\n-9.736063 0.000000 -5.621119\n-6.273993 0.292536 -0.375363\n-5.474588 2.553595 -1.759973\nCd Pd Au\n1 1 2\ndirect\n0.500000 -0.000000 -0.000000 Cd\n0.000000 0.000000 0.000000 Pd\n0.756768 -0.000001 -0.000000 Au\n0.243232 -0.000000 -0.000000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
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],
"chemical_system": "Au-Cd-Pd",
"density": 13.260099010869444,
"density_atomic": 0.05212719074796016,
"volume": 76.73538402137137,
"volume_molar": 11.55278209623383,
"formula_full": "Cd1 Pd1 Au2",
"formula_reduced": "CdPdAu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.1470751475,
"spacegroup": 71
},
{
"id": "jvasp-85389",
"created_at": "2022-09-04T14:36:12.485486Z",
"updated_at": "2022-09-04T14:36:12.485499Z",
"structure_string": "Cd1 Pd1 C6 N6\n1.0\n6.746639 0.000015 3.895170\n2.248887 6.360804 3.895182\n-0.000006 0.000010 7.790352\nCd Pd C N\n1 1 6 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.499998 0.499999 0.499999 Pd\n0.317459 0.682542 0.317457 C\n0.317457 0.682542 0.682543 C\n0.682544 0.317456 0.317457 C\n0.317457 0.317458 0.682543 C\n0.682544 0.682542 0.317457 C\n0.682545 0.317456 0.682544 C\n0.787822 0.787819 0.212178 N\n0.787820 0.212180 0.787820 N\n0.212179 0.787821 0.787821 N\n0.787820 0.212180 0.212181 N\n0.212179 0.787819 0.212179 N\n0.212179 0.212178 0.787821 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Pd",
"C",
"N"
],
"chemical_system": "C-Cd-N-Pd",
"density": 1.8622987543384895,
"density_atomic": 0.041876641510896546,
"volume": 334.3152529640448,
"volume_molar": 14.380667939746322,
"formula_full": "Cd1 Pd1 C6 N6",
"formula_reduced": "CdPd(CN)6",
"formula_anonymous": "ABC6D6",
"energy_above_hull": 5.940072496428571,
"spacegroup": 225
},
{
"id": "jvasp-115821",
"created_at": "2022-09-04T14:38:40.210832Z",
"updated_at": "2022-09-04T14:38:40.210857Z",
"structure_string": "Cd1 Pd1 F1\n1.0\n4.544428 0.000000 0.000000\n-2.272214 3.935590 -0.000000\n-0.000000 -0.000000 2.867797\nCd Pd F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.666668 0.333333 0.000000 Pd\n0.333335 0.666666 0.000000 F\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Pd",
"F"
],
"chemical_system": "Cd-F-Pd",
"density": 7.69975953014734,
"density_atomic": 0.058490289805414895,
"volume": 51.29056480965268,
"volume_molar": 10.295966698121035,
"formula_full": "Cd1 Pd1 F1",
"formula_reduced": "CdPdF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 187
},
{
"id": "jvasp-3264",
"created_at": "2022-09-04T14:37:40.280978Z",
"updated_at": "2022-09-04T14:37:40.281004Z",
"structure_string": "Cd1 Pd1 F6\n1.0\n4.559390 0.013280 3.371710\n1.707423 4.227638 3.371710\n0.019624 0.013280 5.670634\nCd Pd F\n1 1 6\ndirect\n0.499999 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pd\n0.398143 0.054418 0.780851 F\n0.054417 0.780852 0.398144 F\n0.219147 0.601856 0.945582 F\n0.945581 0.219149 0.601856 F\n0.601855 0.945582 0.219149 F\n0.780851 0.398144 0.054418 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"F"
],
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"density": 5.081075479436893,
"density_atomic": 0.07355043875115547,
"volume": 108.76889568349885,
"volume_molar": 8.187770001447332,
"formula_full": "Cd1 Pd1 F6",
"formula_reduced": "CdPdF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 148
},
{
"id": "jvasp-113581",
"created_at": "2022-09-04T14:38:48.080035Z",
"updated_at": "2022-09-04T14:38:48.080061Z",
"structure_string": "Cd1 Pd1 Se1\n1.0\n2.826801 0.000000 0.000000\n0.000000 2.826801 0.000000\n0.000000 -0.000000 8.127634\nCd Pd Se\n1 1 1\ndirect\n0.000000 0.000000 0.014750 Cd\n0.000000 0.000000 0.346270 Pd\n0.000000 0.000000 0.647084 Se\n",
"nsites": 3,
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"elements": [
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],
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"density": 7.613880471021279,
"density_atomic": 0.04619198693931381,
"volume": 64.94632941296388,
"volume_molar": 13.037197919006553,
"formula_full": "Cd1 Pd1 Se1",
"formula_reduced": "CdPdSe",
"formula_anonymous": "ABC",
"energy_above_hull": 0.3928829388888887,
"spacegroup": 99
},
{
"id": "jvasp-107904",
"created_at": "2022-09-04T14:38:17.613010Z",
"updated_at": "2022-09-04T14:38:17.613030Z",
"structure_string": "Cd1 Pd2 Au1\n1.0\n3.969590 -0.000000 2.291844\n1.323197 3.742565 2.291844\n-0.000000 -0.000000 4.583687\nCd Pd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750001 0.749999 Pd\n0.500000 0.500001 0.499999 Au\n",
"nsites": 4,
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"elements": [
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"Pd",
"Au"
],
"chemical_system": "Au-Cd-Pd",
"density": 12.734169245265507,
"density_atomic": 0.05873947123609949,
"volume": 68.09731030642513,
"volume_molar": 10.252289701067271,
"formula_full": "Cd1 Pd2 Au1",
"formula_reduced": "CdPd2Au",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.38701718,
"spacegroup": 225
},
{
"id": "jvasp-80630",
"created_at": "2022-09-04T14:37:17.579554Z",
"updated_at": "2022-09-04T14:37:17.579573Z",
"structure_string": "Cd1 Pd2 Pt1\n1.0\n-10.447173 1.520642 -3.543590\n-6.868628 -0.399857 0.182727\n-5.482455 3.518960 -2.215637\nCd Pd Pt\n1 2 1\ndirect\n-0.000000 0.000000 0.000000 Cd\n0.736692 0.008900 0.008906 Pd\n0.263309 0.991099 0.991092 Pd\n0.500000 -0.000000 -0.000000 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 13.048890791193848,
"density_atomic": 0.06040897278375929,
"volume": 66.21532887702709,
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"formula_full": "Cd1 Pd2 Pt1",
"formula_reduced": "CdPd2Pt",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.9728706375,
"spacegroup": 71
},
{
"id": "jvasp-100154",
"created_at": "2022-09-04T14:36:53.583624Z",
"updated_at": "2022-09-04T14:36:53.583651Z",
"structure_string": "Cd1 Pd3\n1.0\n4.022728 -0.000000 0.000000\n0.000000 4.022728 -0.000000\n-0.000000 -0.000000 4.022728\nCd Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"density": 11.01133475184312,
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"volume": 65.09715448422877,
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"formula_full": "Cd1 Pd3",
"formula_reduced": "CdPd3",
"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-39901",
"created_at": "2022-09-04T14:37:46.366504Z",
"updated_at": "2022-09-04T14:37:46.366531Z",
"structure_string": "Cd1 Pd3\n1.0\n-2.019123 2.019123 3.993371\n2.019123 -2.019123 3.993371\n2.019123 2.019123 -3.993371\nCd Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750001 0.250000 0.500001 Pd\n0.250000 0.750001 0.500001 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"density": 11.007197727378937,
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"volume": 65.12162106757906,
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"formula_full": "Cd1 Pd3",
"formula_reduced": "CdPd3",
"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "jvasp-35525",
"created_at": "2022-09-04T14:37:44.312919Z",
"updated_at": "2022-09-04T14:37:44.312947Z",
"structure_string": "Cd1 Pd5 Se1\n1.0\n4.054183 0.000000 0.000000\n0.000000 4.054183 -0.000000\n-0.000000 0.000000 7.167863\nCd Pd Se\n1 5 1\ndirect\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.281988 Pd\n0.000000 0.500000 0.718012 Pd\n0.500000 0.000000 0.281988 Pd\n0.500000 0.000000 0.718012 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Se\n",
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],
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"volume": 117.81386196162889,
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"formula_full": "Cd1 Pd5 Se1",
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"formula_anonymous": "ABC5",
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}
]
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