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{
"id": "jvasp-102790",
"created_at": "2022-09-04T14:36:56.526748Z",
"updated_at": "2022-09-04T14:36:56.526770Z",
"structure_string": "Cd2 Te1 Se1\n1.0\n4.524792 0.000000 0.000000\n0.000000 4.524792 0.000000\n-0.000000 -0.000000 6.372446\nCd Te Se\n2 1 1\ndirect\n0.500000 0.000000 0.767187 Cd\n-0.000000 0.500000 0.232814 Cd\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 -0.000000 Se\n",
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{
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"structure_string": "Cd2 Te2\n1.0\n2.321890 -4.021631 0.000000\n2.321890 4.021631 0.000000\n0.000000 0.000000 7.640303\nCd Te\n2 2\ndirect\n0.333333 0.666667 0.000708 Cd\n0.666667 0.333333 0.500708 Cd\n0.333333 0.666667 0.374292 Te\n0.666667 0.333333 0.874291 Te\n",
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{
"id": "jvasp-36179",
"created_at": "2022-09-04T14:38:31.772972Z",
"updated_at": "2022-09-04T14:38:31.772998Z",
"structure_string": "Cd2 Te2\n1.0\n-3.056817 -3.056974 -0.000000\n-3.056817 3.056974 0.000000\n0.000000 -0.000000 -6.112539\nCd Te\n2 2\ndirect\n0.250358 0.749643 0.750000 Cd\n0.749643 0.250358 0.250000 Cd\n0.750260 0.249741 0.750000 Te\n0.249741 0.750260 0.250000 Te\n",
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"volume": 114.23858725132871,
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"formula_reduced": "CdTe",
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},
{
"id": "jvasp-79598",
"created_at": "2022-09-04T14:37:17.397203Z",
"updated_at": "2022-09-04T14:37:17.397225Z",
"structure_string": "Cd2 Te2\n1.0\n-3.056842 -3.056918 -0.000000\n-3.056842 3.056918 0.000000\n0.000000 -0.000000 -6.112424\nCd Te\n2 2\ndirect\n0.250268 0.749732 0.749999 Cd\n0.749732 0.250268 0.250000 Cd\n0.750179 0.249821 0.749999 Te\n0.249821 0.750179 0.250000 Te\n",
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"elements": [
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"density": 6.977663001873565,
"density_atomic": 0.03501545244813623,
"volume": 114.23527957905648,
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"formula_full": "Cd2 Te2",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-22685",
"created_at": "2022-09-04T14:36:56.749173Z",
"updated_at": "2022-09-04T14:36:56.749205Z",
"structure_string": "Cd2 Te2\n1.0\n4.485719 1.202176 0.000000\n1.202176 4.485719 0.000000\n0.000000 0.000000 7.640479\nCd Te\n2 2\ndirect\n0.833404 0.833404 -0.000697 Cd\n0.166597 0.166597 0.499303 Cd\n0.166727 0.166727 0.125697 Te\n0.833274 0.833274 0.625697 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"chemical_system": "Cd-Te",
"density": 5.585928527149409,
"density_atomic": 0.02803142179101643,
"volume": 142.6970073020673,
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"formula_full": "Cd2 Te2",
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"spacegroup": 186
},
{
"id": "jvasp-120576",
"created_at": "2022-09-04T14:38:46.320987Z",
"updated_at": "2022-09-04T14:38:46.321008Z",
"structure_string": "Cd2 Te2 Mo2 O12\n1.0\n5.314162 -0.000000 0.000000\n0.000000 5.314162 0.000000\n-0.000000 -0.000000 9.079614\nCd Te Mo O\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.763764 Te\n-0.000000 0.500000 0.236235 Te\n0.500000 0.000000 0.182863 Mo\n-0.000000 0.500000 0.817136 Mo\n0.818459 0.681540 0.933472 O\n0.305396 0.194604 0.626721 O\n0.283322 0.216677 0.284282 O\n0.694604 0.805396 0.626721 O\n0.216677 0.716677 0.715717 O\n0.194604 0.694604 0.373278 O\n0.805396 0.305396 0.373278 O\n0.181540 0.318460 0.933472 O\n0.318460 0.818459 0.066528 O\n0.681540 0.181540 0.066528 O\n0.783322 0.283322 0.715717 O\n0.716677 0.783322 0.284282 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Cd-Mo-O-Te",
"density": 5.594650902324367,
"density_atomic": 0.07019974590343954,
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"volume_molar": 8.578579142271419,
"formula_full": "Cd2 Te2 Mo2 O12",
"formula_reduced": "CdTeMoO6",
"formula_anonymous": "ABCD6",
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"spacegroup": 113
},
{
"id": "jvasp-29516",
"created_at": "2022-09-04T14:36:50.786235Z",
"updated_at": "2022-09-04T14:36:50.786259Z",
"structure_string": "Cd2 Te2 Mo2 O12\n1.0\n5.316959 0.000000 0.000000\n0.000000 5.316959 -0.000000\n0.000000 0.000000 9.105014\nCd Te Mo O\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.762831 Te\n0.000000 0.500000 0.237169 Te\n0.500000 0.000000 0.183130 Mo\n0.000000 0.500000 0.816870 Mo\n0.818296 0.681704 0.932690 O\n0.306112 0.193889 0.625967 O\n0.283116 0.216884 0.284193 O\n0.693889 0.806112 0.625967 O\n0.216884 0.716884 0.715806 O\n0.193889 0.693889 0.374032 O\n0.806112 0.306112 0.374032 O\n0.181704 0.318296 0.932690 O\n0.318296 0.818296 0.067310 O\n0.681704 0.181704 0.067310 O\n0.783116 0.283116 0.715806 O\n0.716884 0.783116 0.284193 O\n",
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],
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"density": 5.573175466229252,
"density_atomic": 0.06993027955364166,
"volume": 257.3992284156776,
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"formula_full": "Cd2 Te2 Mo2 O12",
"formula_reduced": "CdTeMoO6",
"formula_anonymous": "ABCD6",
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"spacegroup": 113
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{
"id": "jvasp-96044",
"created_at": "2022-09-04T14:36:21.418858Z",
"updated_at": "2022-09-04T14:36:21.418881Z",
"structure_string": "Cd2 W2 O8\n1.0\n5.071157 0.012354 0.000000\n-0.118482 5.120634 0.000000\n0.000000 0.000000 5.946051\nCd W O\n2 2 8\ndirect\n0.500000 0.249999 0.693187 Cd\n0.500001 0.749999 0.306813 Cd\n0.000000 0.250000 0.177732 W\n0.000000 0.749999 0.822268 W\n0.757577 0.115337 0.370390 O\n0.242424 0.384662 0.370390 O\n0.242424 0.884662 0.629610 O\n0.757577 0.615336 0.629610 O\n0.798626 0.051773 0.904412 O\n0.201374 0.448226 0.904412 O\n0.201375 0.948225 0.095588 O\n0.798626 0.551773 0.095588 O\n",
"nsites": 12,
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"volume": 154.4130143554037,
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"formula_full": "Cd2 W2 O8",
"formula_reduced": "CdWO4",
"formula_anonymous": "ABC4",
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"spacegroup": 13
},
{
"id": "jvasp-101222",
"created_at": "2022-09-04T14:36:51.208630Z",
"updated_at": "2022-09-04T14:36:51.208662Z",
"structure_string": "Cd3 Ag1\n1.0\n3.149810 -0.000000 0.000000\n-1.574905 2.727816 0.000000\n-0.000000 -0.000000 9.656256\nCd Ag\n3 1\ndirect\n0.333335 0.666668 0.500000 Cd\n0.000000 0.000000 0.237997 Cd\n0.000000 0.000000 0.762003 Cd\n0.333335 0.666668 -0.000000 Ag\n",
"nsites": 4,
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},
{
"id": "jvasp-53094",
"created_at": "2022-09-04T14:36:06.202842Z",
"updated_at": "2022-09-04T14:36:06.202863Z",
"structure_string": "Cd3 As1 I3\n1.0\n0.000000 7.427256 -0.021753\n4.575404 0.000000 0.000000\n0.000000 -0.097946 -7.746333\nCd As I\n3 1 3\ndirect\n0.396769 0.500000 0.864201 Cd\n0.958054 0.000000 0.685427 Cd\n0.921914 0.500000 0.117869 Cd\n0.052620 0.500000 0.811726 As\n0.073514 0.000000 0.317539 I\n0.553488 0.000000 0.668455 I\n0.551640 0.500000 0.201449 I\n",
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"spacegroup": 6
},
{
"id": "jvasp-101392",
"created_at": "2022-09-04T14:36:31.838009Z",
"updated_at": "2022-09-04T14:36:31.838035Z",
"structure_string": "Cd3 Bi1\n1.0\n4.323193 0.123596 -3.811725\n-0.801717 4.250003 -3.811725\n-0.099515 -0.123596 5.762754\nCd Bi\n3 1\ndirect\n0.749999 0.250000 0.500000 Cd\n0.249999 0.749999 0.499999 Cd\n0.499999 0.500000 0.000001 Cd\n0.000000 0.000000 0.000000 Bi\n",
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{
"id": "jvasp-103117",
"created_at": "2022-09-04T14:36:35.630316Z",
"updated_at": "2022-09-04T14:36:35.630344Z",
"structure_string": "Cd3 Fe1 S4\n1.0\n4.071069 0.000000 -0.000000\n0.000000 4.071069 0.000000\n-0.000000 0.000000 11.577871\nCd Fe S\n3 1 4\ndirect\n0.000000 0.000000 0.764432 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.235568 Cd\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.367814 S\n0.500000 0.000000 0.101681 S\n0.000000 0.500000 0.898319 S\n0.500000 0.000000 0.632186 S\n",
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