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{
"id": "jvasp-115856",
"created_at": "2022-09-04T14:38:40.108465Z",
"updated_at": "2022-09-04T14:38:40.108483Z",
"structure_string": "Tl1 Cd1 Te1\n1.0\n3.191747 0.000000 -0.000000\n-0.000000 3.191747 0.000000\n-0.000000 -0.000000 9.392256\nTl Cd Te\n1 1 1\ndirect\n0.000000 0.000000 0.657091 Tl\n0.000000 0.000000 0.332290 Cd\n0.000000 0.000000 0.009010 Te\n",
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{
"id": "jvasp-37024",
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"updated_at": "2022-09-04T14:38:09.778970Z",
"structure_string": "Tl1 Cd1 Se2\n1.0\n4.093003 -0.000170 -0.000644\n-2.046648 3.544899 0.000000\n-0.001379 -0.000796 7.215919\nTl Cd Se\n1 1 2\ndirect\n-0.000000 -0.000001 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n0.666629 0.333314 0.779757 Se\n0.333369 0.666685 0.220244 Se\n",
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{
"id": "jvasp-21484",
"created_at": "2022-09-04T14:38:34.252327Z",
"updated_at": "2022-09-04T14:38:34.252363Z",
"structure_string": "Tl4 Cd4 Sb4\n1.0\n4.968744 0.000000 0.000000\n0.000000 8.383501 0.000000\n0.000000 0.000000 8.551049\nTl Cd Sb\n4 4 4\ndirect\n0.749999 0.997076 0.178509 Tl\n0.250000 0.002924 0.821491 Tl\n0.749999 0.497076 0.321491 Tl\n0.250000 0.502924 0.678509 Tl\n0.250000 0.660123 0.089480 Cd\n0.749999 0.839877 0.589480 Cd\n0.250000 0.160123 0.410520 Cd\n0.749999 0.339877 0.910520 Cd\n0.749999 0.703685 0.905855 Sb\n0.250000 0.796315 0.405855 Sb\n0.749999 0.203685 0.594146 Sb\n0.250000 0.296315 0.094146 Sb\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cd-Sb-Tl",
"density": 8.177885493282714,
"density_atomic": 0.03368913102213093,
"volume": 356.1979675912984,
"volume_molar": 17.875619160505977,
"formula_full": "Tl4 Cd4 Sb4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-37021",
"created_at": "2022-09-04T14:38:09.596544Z",
"updated_at": "2022-09-04T14:38:09.596567Z",
"structure_string": "Tl1 Cd1 S2\n1.0\n1.938425 -3.357451 -0.000000\n1.938425 3.357451 0.000000\n-0.000000 -0.000000 7.079637\nTl Cd S\n1 1 2\ndirect\n0.666666 0.333332 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n0.333332 0.666666 0.772541 S\n0.333332 0.666666 0.227459 S\n",
"nsites": 4,
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"elements": [
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"Cd",
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"chemical_system": "Cd-S-Tl",
"density": 6.864171159753414,
"density_atomic": 0.043407054828534374,
"volume": 92.15091914898892,
"volume_molar": 13.873645156964768,
"formula_full": "Tl1 Cd1 S2",
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"formula_anonymous": "ABC2",
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"spacegroup": 187
},
{
"id": "jvasp-14909",
"created_at": "2022-09-04T14:36:54.495467Z",
"updated_at": "2022-09-04T14:36:54.495492Z",
"structure_string": "Tl1 Cd1 S2\n1.0\n1.962817 -3.399698 -0.000000\n1.962817 3.399698 0.000000\n0.000000 -0.000000 6.968720\nTl Cd S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n0.666668 0.333334 0.220196 S\n0.333334 0.666668 0.779804 S\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cd-S-Tl",
"density": 6.801185407155594,
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"volume": 93.00432846629312,
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"formula_full": "Tl1 Cd1 S2",
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"formula_anonymous": "ABC2",
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"spacegroup": 164
},
{
"id": "jvasp-14255",
"created_at": "2022-09-04T14:37:36.952612Z",
"updated_at": "2022-09-04T14:37:36.952626Z",
"structure_string": "Tl1 Cd1 S2\n1.0\n1.962817 -3.399698 -0.000000\n1.962817 3.399698 0.000000\n0.000000 -0.000000 6.968720\nTl Cd S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n0.666668 0.333334 0.220196 S\n0.333334 0.666668 0.779804 S\n",
"nsites": 4,
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"elements": [
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"density": 6.801185407155594,
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},
{
"id": "jvasp-40065",
"created_at": "2022-09-04T14:37:44.114832Z",
"updated_at": "2022-09-04T14:37:44.114865Z",
"structure_string": "Tl1 Cd1 Rh2\n1.0\n0.000000 3.259225 3.259225\n3.259225 0.000000 3.259225\n3.259225 3.259225 0.000000\nTl Cd Rh\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Tl\n0.249999 0.249999 0.249999 Cd\n0.000000 0.000000 0.000000 Rh\n0.500001 0.500001 0.500001 Rh\n",
"nsites": 4,
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"volume": 69.24254540729402,
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"formula_full": "Tl1 Cd1 Rh2",
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"formula_anonymous": "ABC2",
"energy_above_hull": 0.8064420875,
"spacegroup": 225
},
{
"id": "jvasp-120961",
"created_at": "2022-09-04T14:38:53.961440Z",
"updated_at": "2022-09-04T14:38:53.961466Z",
"structure_string": "Tl1 Cd1 O1\n1.0\n3.485108 -0.791302 0.000000\n-1.944978 6.623230 0.000000\n0.000000 0.000000 3.296724\nTl Cd O\n1 1 1\ndirect\n0.600918 0.602700 0.000000 Tl\n0.516286 0.023660 0.000000 Cd\n-0.117204 0.373640 0.000000 O\n",
"nsites": 3,
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"elements": [
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"O"
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"chemical_system": "Cd-O-Tl",
"density": 7.780780939724755,
"density_atomic": 0.042239644011837045,
"volume": 71.02332583956658,
"volume_molar": 14.257082181640506,
"formula_full": "Tl1 Cd1 O1",
"formula_reduced": "TlCdO",
"formula_anonymous": "ABC",
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"spacegroup": 25
},
{
"id": "jvasp-56482",
"created_at": "2022-09-04T14:37:42.204538Z",
"updated_at": "2022-09-04T14:37:42.204567Z",
"structure_string": "Tl8 Cd2 I12\n1.0\n9.233272 -0.000000 0.000000\n0.000000 9.233272 -0.000000\n0.000000 0.000000 9.684566\nTl Cd I\n8 2 12\ndirect\n0.148337 0.351663 0.250000 Tl\n0.851663 0.648337 0.750000 Tl\n0.148337 0.351663 0.750000 Tl\n0.351663 0.851663 0.250000 Tl\n0.351663 0.851663 0.750000 Tl\n0.851663 0.648337 0.250000 Tl\n0.648337 0.148337 0.250000 Tl\n0.648337 0.148337 0.750000 Tl\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.314542 0.138629 0.000000 I\n0.500000 0.500000 0.204970 I\n0.638629 0.814542 0.500000 I\n0.361371 0.185458 0.500000 I\n0.185458 0.638629 0.500000 I\n0.814542 0.361371 0.500000 I\n0.138629 0.685457 0.000000 I\n0.000000 0.000000 0.704970 I\n0.000000 0.000000 0.295031 I\n0.861371 0.314542 0.000000 I\n0.685457 0.861371 0.000000 I\n0.500000 0.500000 0.795031 I\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Cd-I-Tl",
"density": 6.803408621762064,
"density_atomic": 0.026645953068551588,
"volume": 825.6413250973225,
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"formula_full": "Tl8 Cd2 I12",
"formula_reduced": "Tl4CdI6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 128
},
{
"id": "jvasp-97694",
"created_at": "2022-09-04T14:36:20.800988Z",
"updated_at": "2022-09-04T14:36:20.801005Z",
"structure_string": "Tl6 Cd4 I14\n1.0\n4.560960 0.000000 0.000000\n0.000000 13.699295 0.000000\n0.000000 0.000000 14.992255\nTl Cd I\n6 4 14\ndirect\n0.000000 0.888434 0.857155 Tl\n0.000000 0.388434 0.642845 Tl\n0.000000 0.611566 0.357155 Tl\n0.000000 0.500000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.000000 0.111566 0.142845 Tl\n0.500000 0.230288 0.892041 Cd\n0.500000 0.769712 0.107959 Cd\n0.500000 0.269712 0.392041 Cd\n0.500000 0.730288 0.607959 Cd\n0.000000 0.847744 0.200186 I\n0.000000 0.347744 0.299814 I\n0.500000 0.571115 0.181204 I\n0.500000 0.428886 0.818796 I\n0.000000 0.152256 0.799814 I\n0.500000 0.071114 0.318796 I\n0.500000 0.798782 0.431550 I\n0.500000 0.201218 0.568449 I\n0.000000 0.652257 0.700186 I\n0.500000 0.701218 0.931550 I\n0.500000 0.000000 0.000000 I\n0.500000 0.500000 0.500000 I\n0.500000 0.928886 0.681203 I\n0.500000 0.298782 0.068450 I\n",
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"elements": [
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"chemical_system": "Cd-I-Tl",
"density": 6.120328380737078,
"density_atomic": 0.025620629724231958,
"volume": 936.7451252496277,
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"formula_full": "Tl6 Cd4 I14",
"formula_reduced": "Tl3Cd2I7",
"formula_anonymous": "A2B3C7",
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"spacegroup": 55
},
{
"id": "jvasp-89134",
"created_at": "2022-09-04T14:35:50.400905Z",
"updated_at": "2022-09-04T14:35:50.400931Z",
"structure_string": "Tl4 Cd4 I12\n1.0\n4.436568 0.000000 0.000000\n-0.000000 10.134274 0.000000\n0.000000 0.000000 16.361685\nTl Cd I\n4 4 12\ndirect\n0.750000 0.559515 0.175758 Tl\n0.750000 0.059515 0.324242 Tl\n0.250000 0.940484 0.675758 Tl\n0.250000 0.440484 0.824242 Tl\n0.250000 0.667405 0.443434 Cd\n0.750000 0.832595 0.943435 Cd\n0.250000 0.167405 0.056566 Cd\n0.750000 0.332595 0.556566 Cd\n0.250000 0.023716 0.892133 I\n0.750000 0.476284 0.392133 I\n0.250000 0.523716 0.607867 I\n0.750000 0.838483 0.510191 I\n0.750000 0.338483 0.989809 I\n0.250000 0.661516 0.010191 I\n0.750000 0.708311 0.783626 I\n0.250000 0.291688 0.216374 I\n0.750000 0.208312 0.716374 I\n0.250000 0.791688 0.283626 I\n0.750000 0.976283 0.107867 I\n0.250000 0.161516 0.489809 I\n",
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"density_atomic": 0.027187056133691184,
"volume": 735.6441941213075,
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"formula_full": "Tl4 Cd4 I12",
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{
"id": "jvasp-36977",
"created_at": "2022-09-04T14:38:17.748959Z",
"updated_at": "2022-09-04T14:38:17.748973Z",
"structure_string": "Tl1 Cd1 F3\n1.0\n4.450490 -0.006970 -0.030563\n0.002130 4.452205 -0.010127\n0.027557 0.015755 4.451620\nTl Cd F\n1 1 3\ndirect\n0.012995 0.972420 0.970527 Tl\n0.493504 0.493976 0.491994 Cd\n0.471821 0.997818 0.515782 F\n0.990026 0.517440 0.515893 F\n0.471657 0.518337 0.995804 F\n",
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}
]
}