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{
"id": "jvasp-87857",
"created_at": "2022-09-04T14:36:11.252994Z",
"updated_at": "2022-09-04T14:36:11.253005Z",
"structure_string": "Al8 Cd12 Si12 O48\n1.0\n9.747744 -0.000000 -3.446348\n-4.873872 8.441794 -3.446348\n0.000000 0.000000 10.339044\nAl Cd Si O\n8 12 12 48\ndirect\n-0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.499999 Al\n0.500000 0.000000 -0.000000 Al\n-0.000000 -0.000000 0.500000 Al\n-0.000000 0.500000 -0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 -0.000000 Al\n0.250000 0.375000 0.125000 Cd\n0.250000 0.875000 0.624999 Cd\n0.375000 0.750000 0.125000 Cd\n0.625000 0.250000 0.874999 Cd\n0.125000 0.250000 0.375000 Cd\n0.375000 0.125000 0.250000 Cd\n0.125000 0.375000 0.750000 Cd\n0.750000 0.125000 0.375000 Cd\n0.750000 0.625000 0.874999 Cd\n0.875000 0.625000 0.249999 Cd\n0.875000 0.750000 0.624999 Cd\n0.625000 0.875000 0.749999 Cd\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.625000 0.750000 0.374999 Si\n0.375000 0.625000 0.749999 Si\n0.750000 0.875000 0.124999 Si\n0.375000 0.250000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.875000 0.250000 0.125000 Si\n0.875000 0.125000 0.749999 Si\n0.750000 0.375000 0.624999 Si\n0.125000 0.750000 0.874999 Si\n0.250000 0.625000 0.375000 Si\n0.188573 0.195058 0.582231 O\n0.304942 0.493515 0.387173 O\n0.006485 0.311427 0.893658 O\n0.112826 0.606341 0.917768 O\n0.195058 0.582232 0.188573 O\n0.195058 0.112826 0.006485 O\n0.582232 0.188573 0.195058 O\n0.606341 0.188573 0.493514 O\n0.695058 0.688573 0.082231 O\n0.917768 0.304942 0.311427 O\n0.811427 0.804942 0.417768 O\n0.106341 0.612826 0.417768 O\n0.688573 0.082232 0.695057 O\n0.082232 0.695058 0.688572 O\n0.993514 0.804942 0.887173 O\n0.811427 0.506485 0.393658 O\n0.417768 0.106341 0.612826 O\n0.393659 0.811427 0.506485 O\n0.887173 0.993514 0.804941 O\n0.612826 0.417768 0.106341 O\n0.106341 0.993514 0.688572 O\n0.393659 0.082232 0.887173 O\n0.082232 0.887173 0.393658 O\n0.506485 0.612826 0.695057 O\n0.612826 0.695058 0.506484 O\n0.688573 0.106341 0.993514 O\n0.506485 0.393659 0.811427 O\n0.311427 0.917768 0.304942 O\n0.417768 0.811427 0.804941 O\n0.804942 0.417768 0.811426 O\n0.006485 0.195058 0.112826 O\n0.188573 0.493515 0.606341 O\n0.582232 0.893659 0.387173 O\n0.112826 0.006485 0.195058 O\n0.493515 0.606341 0.188572 O\n0.387174 0.582232 0.893658 O\n0.893659 0.006485 0.311427 O\n0.804942 0.887173 0.993514 O\n0.606341 0.917768 0.112826 O\n0.493515 0.387174 0.304942 O\n0.387174 0.304942 0.493514 O\n0.311427 0.893659 0.006485 O\n0.304942 0.311427 0.917768 O\n0.695058 0.506485 0.612826 O\n0.993514 0.688573 0.106341 O\n0.887173 0.393659 0.082231 O\n0.917768 0.112826 0.606341 O\n0.893659 0.387174 0.582231 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Al-Cd-O-Si",
"density": 5.21081397878823,
"density_atomic": 0.09403093148064348,
"volume": 850.7838722885374,
"volume_molar": 6.4044252940742945,
"formula_full": "Al8 Cd12 Si12 O48",
"formula_reduced": "Al2Cd3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.1486006325,
"spacegroup": 230
},
{
"id": "jvasp-45379",
"created_at": "2022-09-04T14:37:09.144935Z",
"updated_at": "2022-09-04T14:37:09.144943Z",
"structure_string": "Al6 Cd4 Te1 O12\n1.0\n7.390615 -0.000000 -2.612977\n-3.695307 6.400459 -2.612977\n0.000000 0.000000 7.838930\nAl Cd Te O\n6 4 1 12\ndirect\n0.499999 0.750000 0.249999 Al\n0.500000 0.250000 0.750000 Al\n0.749999 0.500000 0.249999 Al\n0.250000 0.500000 0.750000 Al\n0.749999 0.250000 0.499999 Al\n0.250000 0.750000 0.499999 Al\n0.642784 0.000000 -0.000000 Cd\n-0.000000 -0.000000 0.642784 Cd\n0.357215 0.357216 0.357215 Cd\n-0.000000 0.642784 -0.000000 Cd\n0.000000 0.000000 0.000000 Te\n0.437132 0.722990 -0.000001 O\n-0.000000 0.437132 0.722989 O\n0.722989 0.437132 -0.000001 O\n-0.000000 0.722990 0.437132 O\n0.714143 0.277011 0.277010 O\n0.277010 0.714144 0.277010 O\n0.722989 0.000000 0.437132 O\n0.285856 0.562868 0.562867 O\n0.562867 0.285856 0.562867 O\n0.277010 0.277011 0.714143 O\n0.562867 0.562868 0.285856 O\n0.437132 -0.000000 0.722989 O\n",
"nsites": 23,
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"elements": [
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"O"
],
"chemical_system": "Al-Cd-O-Te",
"density": 4.169741005565271,
"density_atomic": 0.062026796348620336,
"volume": 370.80747925024167,
"volume_molar": 9.708934064807542,
"formula_full": "Al6 Cd4 Te1 O12",
"formula_reduced": "Al6Cd4TeO12",
"formula_anonymous": "AB4C6D12",
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"spacegroup": 217
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{
"id": "jvasp-106271",
"created_at": "2022-09-04T14:38:38.022096Z",
"updated_at": "2022-09-04T14:38:38.022116Z",
"structure_string": "Pm2 Al1 Cd1\n1.0\n4.607372 -0.000000 2.660068\n1.535791 4.343872 2.660068\n0.000000 -0.000000 5.320135\nPm Al Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250001 Pm\n0.750000 0.750000 0.750002 Pm\n0.500000 0.500000 0.500001 Al\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.696542663904047,
"density_atomic": 0.03756704545709763,
"volume": 106.47629994134316,
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"formula_full": "Pm2 Al1 Cd1",
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},
{
"id": "jvasp-10594",
"created_at": "2022-09-04T14:37:53.272950Z",
"updated_at": "2022-09-04T14:37:53.272968Z",
"structure_string": "Al4 Cd2 S8\n1.0\n6.336935 -0.000000 3.658631\n2.112312 5.974519 3.658631\n0.000000 0.000000 7.317262\nAl Cd S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Al\n-0.000000 0.500000 0.500000 Al\n0.499999 0.500000 0.500000 Al\n0.499999 0.500000 0.000000 Al\n0.874999 0.875000 0.875000 Cd\n0.125000 0.125000 0.125000 Cd\n0.264431 0.264431 0.706706 S\n0.735568 0.735569 0.735569 S\n0.264431 0.264431 0.264431 S\n0.735568 0.735569 0.293294 S\n0.293293 0.735569 0.735569 S\n0.735568 0.293294 0.735569 S\n0.706705 0.264431 0.264431 S\n0.264431 0.706706 0.264431 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Al-Cd-S",
"density": 3.5320859581353448,
"density_atomic": 0.05053557727626916,
"volume": 277.0325531944446,
"volume_molar": 11.916635931708093,
"formula_full": "Al4 Cd2 S8",
"formula_reduced": "Al2CdS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.3208536214285715,
"spacegroup": 227
},
{
"id": "jvasp-2481",
"created_at": "2022-09-04T14:36:52.675337Z",
"updated_at": "2022-09-04T14:36:52.675358Z",
"structure_string": "Al2 Cd1 S4\n1.0\n5.039406 0.000000 -2.391539\n-1.134947 4.909939 -2.391539\n-0.022436 -0.028213 6.457964\nAl Cd S\n2 1 4\ndirect\n0.249999 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 -0.000000 Cd\n0.911596 0.904236 0.272058 S\n0.360461 0.367821 0.272058 S\n0.095763 0.639539 0.727941 S\n0.632179 0.088404 0.727941 S\n",
"nsites": 7,
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"density": 3.074916010793661,
"density_atomic": 0.043994584934601955,
"volume": 159.11049076620486,
"volume_molar": 13.688368168382372,
"formula_full": "Al2 Cd1 S4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"id": "jvasp-39121",
"created_at": "2022-09-04T14:37:50.141655Z",
"updated_at": "2022-09-04T14:37:50.141678Z",
"structure_string": "Sc2 Al1 Cd1\n1.0\n-0.000000 3.457830 3.457830\n3.457830 0.000000 3.457830\n3.457830 3.457830 0.000000\nSc Al Cd\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.249999 0.249999 0.249999 Al\n0.750000 0.750000 0.750000 Cd\n",
"nsites": 4,
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],
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"density_atomic": 0.048374788801454856,
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"formula_full": "Sc2 Al1 Cd1",
"formula_reduced": "Sc2AlCd",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.1493207625,
"spacegroup": 225
},
{
"id": "jvasp-9440",
"created_at": "2022-09-04T14:37:09.977904Z",
"updated_at": "2022-09-04T14:37:09.977934Z",
"structure_string": "Al4 Cd2 Se8\n1.0\n6.692758 0.000000 3.864065\n2.230919 6.309993 3.864065\n0.000000 0.000000 7.728131\nAl Cd Se\n4 2 8\ndirect\n0.500000 -0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500001 Al\n0.500000 0.500000 0.000001 Al\n0.875001 0.875000 0.875001 Cd\n0.125000 0.125000 0.125000 Cd\n0.263613 0.263613 0.709162 Se\n0.736388 0.736387 0.736388 Se\n0.263613 0.263613 0.263613 Se\n0.736388 0.736387 0.290839 Se\n0.290838 0.736387 0.736388 Se\n0.736388 0.290838 0.736388 Se\n0.709162 0.263613 0.263613 Se\n0.263613 0.709162 0.263613 Se\n",
"nsites": 14,
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"volume": 326.3686796725564,
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"formula_full": "Al4 Cd2 Se8",
"formula_reduced": "Al2CdSe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
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"created_at": "2022-09-04T14:36:56.611558Z",
"updated_at": "2022-09-04T14:36:56.611575Z",
"structure_string": "Al2 Cd1 Se4\n1.0\n5.248257 -0.000000 -2.486932\n-1.178454 5.114239 -2.486932\n0.009395 0.011806 6.801079\nAl Cd Se\n2 1 4\ndirect\n0.250000 0.750000 0.500001 Al\n0.500001 0.500000 0.000001 Al\n0.000000 0.000000 0.000000 Cd\n0.864715 0.873895 0.276812 Se\n0.412097 0.402917 0.276812 Se\n0.126106 0.587904 0.723189 Se\n0.597083 0.135286 0.723189 Se\n",
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"spacegroup": 82
},
{
"id": "jvasp-37234",
"created_at": "2022-09-04T14:37:48.604742Z",
"updated_at": "2022-09-04T14:37:48.604752Z",
"structure_string": "Sm2 Al1 Cd1\n1.0\n0.000000 3.740132 3.740132\n3.740132 0.000000 3.740132\n3.740132 3.740132 0.000000\nSm Al Cd\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.250001 0.250001 0.250001 Al\n0.750000 0.750000 0.750000 Cd\n",
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{
"id": "jvasp-2670",
"created_at": "2022-09-04T14:36:35.653231Z",
"updated_at": "2022-09-04T14:36:35.653255Z",
"structure_string": "Al2 Cd1 Te4\n1.0\n5.694669 0.000001 -2.515219\n-1.110922 5.585258 -2.515218\n-0.130260 -0.158721 7.409296\nAl Cd Te\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.000000 0.000000 0.000000 Cd\n0.414415 0.391058 0.277022 Te\n0.114036 0.585585 0.722978 Te\n0.608942 0.137393 0.722978 Te\n0.862608 0.885964 0.277022 Te\n",
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"formula_full": "Al2 Cd1 Te4",
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},
{
"id": "jvasp-103329",
"created_at": "2022-09-04T14:36:41.810257Z",
"updated_at": "2022-09-04T14:36:41.810271Z",
"structure_string": "Y2 Al1 Cd1\n1.0\n4.498788 -0.000000 2.597377\n1.499596 4.241498 2.597377\n-0.000000 -0.000000 5.194753\nY Al Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.750001 0.750000 0.750000 Y\n0.500001 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cd\n",
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},
{
"id": "jvasp-18542",
"created_at": "2022-09-04T14:36:58.859763Z",
"updated_at": "2022-09-04T14:36:58.859791Z",
"structure_string": "Dy3 Al1 C1\n1.0\n4.869363 0.000000 -0.000000\n0.000000 4.869363 -0.000000\n0.000000 0.000000 4.869363\nDy Al C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 C\n",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
}
]
}