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{
"id": "jvasp-114766",
"created_at": "2022-09-04T14:38:43.532472Z",
"updated_at": "2022-09-04T14:38:43.532499Z",
"structure_string": "Cd1 Te2\n1.0\n4.222527 0.000000 0.000000\n0.000000 3.143031 0.000000\n0.000000 0.000000 7.736782\nCd Te\n1 2\ndirect\n0.466650 0.000000 0.000000 Cd\n-0.033325 0.000000 0.732177 Te\n-0.033325 0.000000 0.267823 Te\n",
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"density": 5.9450585494078165,
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{
"id": "jvasp-114768",
"created_at": "2022-09-04T14:38:41.959738Z",
"updated_at": "2022-09-04T14:38:41.959773Z",
"structure_string": "Cd1 Te2\n1.0\n6.424627 0.255181 0.353313\n-2.350188 -2.102125 0.129194\n0.289182 -0.689679 -7.715694\nCd Te\n1 2\ndirect\n0.053061 0.079219 0.970953 Cd\n0.533679 0.312048 0.198216 Te\n0.113321 0.132276 0.618065 Te\n",
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{
"id": "jvasp-102783",
"created_at": "2022-09-04T14:36:54.297907Z",
"updated_at": "2022-09-04T14:36:54.297930Z",
"structure_string": "Cd1 Te2 Pb1\n1.0\n4.496164 -0.000000 0.000000\n0.000000 4.496164 0.000000\n-0.000000 -0.000000 6.342899\nCd Te Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 -0.000000 Te\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
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],
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"density": 7.443926631193358,
"density_atomic": 0.031195209552810053,
"volume": 128.22481584002315,
"volume_molar": 19.30469724784243,
"formula_full": "Cd1 Te2 Pb1",
"formula_reduced": "CdTe2Pb",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.191370985,
"spacegroup": 123
},
{
"id": "jvasp-14832",
"created_at": "2022-09-04T14:37:52.191451Z",
"updated_at": "2022-09-04T14:37:52.191476Z",
"structure_string": "Cd2\n1.0\n1.510302 -2.615919 -0.000000\n1.510302 2.615919 -0.000000\n0.000000 0.000000 5.731452\nCd\n2\ndirect\n0.333332 0.666667 0.250000 Cd\n0.666667 0.333332 0.750000 Cd\n",
"nsites": 2,
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"elements": [
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"density": 8.24337694672669,
"density_atomic": 0.04416184922123514,
"volume": 45.28795861741913,
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"formula_full": "Cd2",
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"formula_anonymous": "A",
"energy_above_hull": 0.0099200000000001,
"spacegroup": 194
},
{
"id": "jvasp-849",
"created_at": "2022-09-04T14:38:20.448395Z",
"updated_at": "2022-09-04T14:38:20.448411Z",
"structure_string": "Cd2\n1.0\n1.510358 -2.616016 0.000000\n1.510358 2.616016 0.000000\n0.000000 0.000000 5.730476\nCd\n2\ndirect\n0.333334 0.666668 0.250000 Cd\n0.666668 0.333334 0.750001 Cd\n",
"nsites": 2,
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"elements": [
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"density": 8.244169544109175,
"density_atomic": 0.044166095365300195,
"volume": 45.283604617023315,
"volume_molar": 13.635212056195014,
"formula_full": "Cd2",
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"formula_anonymous": "A",
"energy_above_hull": 0.0099200000000001,
"spacegroup": 194
},
{
"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,
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"elements": [
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"N"
],
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"density": 7.367901420777007,
"density_atomic": 0.06074055689126113,
"volume": 658.5385786239784,
"volume_molar": 9.914530040909813,
"formula_full": "Cd24 N16",
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"formula_anonymous": "A2B3",
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"spacegroup": 206
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{
"id": "jvasp-18821",
"created_at": "2022-09-04T14:37:03.559941Z",
"updated_at": "2022-09-04T14:37:03.559953Z",
"structure_string": "Cd2 Ag1 Au1\n1.0\n4.133191 0.000000 2.386299\n1.377730 3.896810 2.386299\n0.000000 0.000000 4.772598\nCd Ag Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750001 Cd\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500001 Au\n",
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"elements": [
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"Ag",
"Au"
],
"chemical_system": "Ag-Au-Cd",
"density": 11.441792392753696,
"density_atomic": 0.052036781850075244,
"volume": 76.86870436232051,
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"formula_full": "Cd2 Ag1 Au1",
"formula_reduced": "Cd2AgAu",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-101547",
"created_at": "2022-09-04T14:36:39.149753Z",
"updated_at": "2022-09-04T14:36:39.149770Z",
"structure_string": "Cd2 Ag1 Pt1\n1.0\n4.070857 -0.000000 2.350310\n1.356952 3.838041 2.350310\n-0.000000 -0.000000 4.700621\nCd Ag Pt\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
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"elements": [
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"Pt"
],
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"density": 11.932915367644878,
"density_atomic": 0.054463970422168016,
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"formula_full": "Cd2 Ag1 Pt1",
"formula_reduced": "Cd2AgPt",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-41739",
"created_at": "2022-09-04T14:37:41.883954Z",
"updated_at": "2022-09-04T14:37:41.883980Z",
"structure_string": "Cd2 Ag1 Rh1\n1.0\n-0.000002 3.287063 3.287065\n3.287065 -0.000003 3.287067\n3.287066 3.287066 -0.000004\nCd Ag Rh\n2 1 1\ndirect\n0.500000 0.500001 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250001 0.250000 Ag\n0.750000 0.750002 0.750000 Rh\n",
"nsites": 4,
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],
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"density": 10.183031395167163,
"density_atomic": 0.05631244610209695,
"volume": 71.03225444598559,
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"formula_full": "Cd2 Ag1 Rh1",
"formula_reduced": "Cd2AgRh",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-36757",
"created_at": "2022-09-04T14:38:09.975354Z",
"updated_at": "2022-09-04T14:38:09.975377Z",
"structure_string": "Cd2 Ag2 O4\n1.0\n-1.752786 2.927650 -0.069564\n-4.617039 -2.932239 -1.734088\n0.005487 0.012810 5.737764\nCd Ag O\n2 2 4\ndirect\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Ag\n-0.000000 0.500000 0.499999 Ag\n-0.000000 0.226637 0.773362 O\n0.632934 0.748487 0.748486 O\n-0.000000 0.773363 0.226637 O\n0.367066 0.251514 0.251514 O\n",
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"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-36758",
"created_at": "2022-09-04T14:38:05.191031Z",
"updated_at": "2022-09-04T14:38:05.191058Z",
"structure_string": "Cd2 Ag2 O4\n1.0\n3.443513 0.000000 -0.000000\n0.000000 4.513540 0.000000\n0.000000 0.000000 6.839225\nCd Ag O\n2 2 4\ndirect\n0.513268 0.500000 0.250000 Cd\n0.486731 0.500000 0.750001 Cd\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.634796 0.000000 0.750001 O\n0.365203 0.000000 0.250000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 51
},
{
"id": "jvasp-49812",
"created_at": "2022-09-04T14:36:46.629536Z",
"updated_at": "2022-09-04T14:36:46.629546Z",
"structure_string": "Cd2 Ag4 O8\n1.0\n0.000000 5.959930 0.000000\n2.979965 -2.979965 5.774788\n5.959930 0.000000 0.000000\nCd Ag O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.500000 0.750000 Cd\n0.375000 0.250000 0.375000 Ag\n0.875000 0.250000 0.375000 Ag\n0.375000 0.750000 0.375000 Ag\n0.375000 0.750000 0.875000 Ag\n0.132070 0.264141 0.137774 O\n0.617929 0.235859 0.151914 O\n0.598085 0.735860 0.132071 O\n0.137773 0.735860 0.132071 O\n0.617929 0.235859 0.612227 O\n0.132070 0.264141 0.598086 O\n0.151914 0.764141 0.617930 O\n0.612226 0.764141 0.617930 O\n",
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}
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}