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{
"id": "jvasp-25872",
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"updated_at": "2022-09-04T14:38:15.664471Z",
"structure_string": "Al2 S2 Cl6 O4\n1.0\n6.127764 0.082250 0.044033\n-2.417242 6.812268 -0.116792\n-2.086350 -1.370545 7.341605\nAl S Cl O\n2 2 6 4\ndirect\n0.720386 0.199516 0.844922 Al\n0.279614 0.800484 0.155079 Al\n0.376835 0.748238 0.760836 S\n0.623165 0.251761 0.239164 S\n0.900189 0.722811 0.088615 Cl\n0.063433 0.801359 0.618696 Cl\n0.099810 0.277188 0.911385 Cl\n0.444017 0.657290 0.346931 Cl\n0.936567 0.198640 0.381305 Cl\n0.555983 0.342709 0.653069 Cl\n0.581431 0.932478 0.758601 O\n0.633363 0.231057 0.046223 O\n0.366637 0.768943 0.953778 O\n0.418569 0.067522 0.241400 O\n",
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{
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"structure_string": "Al2 S2 Cl14\n1.0\n0.000000 6.577717 -0.111652\n6.256506 0.000000 0.000000\n0.000000 -2.806451 -11.883786\nAl S Cl\n2 2 14\ndirect\n0.540727 0.495698 0.145811 Al\n0.540727 0.504303 0.645811 Al\n0.882893 0.084938 0.305726 S\n0.882893 0.915062 0.805726 S\n0.815606 0.879244 0.421703 Cl\n0.517631 0.623673 0.809006 Cl\n0.852693 0.575638 0.623373 Cl\n0.502462 0.838273 0.136314 Cl\n0.852693 0.424362 0.123373 Cl\n0.502462 0.161728 0.636314 Cl\n0.106791 0.926392 0.245483 Cl\n0.517631 0.376328 0.309006 Cl\n0.057856 0.305321 0.405952 Cl\n0.315045 0.336795 0.018734 Cl\n0.815606 0.120757 0.921703 Cl\n0.057856 0.694679 0.905952 Cl\n0.315045 0.663206 0.518734 Cl\n0.106792 0.073609 0.745484 Cl\n",
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"formula_full": "Al2 S2 Cl14",
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{
"id": "jvasp-113687",
"created_at": "2022-09-04T14:38:46.811070Z",
"updated_at": "2022-09-04T14:38:46.811094Z",
"structure_string": "Al2 S1 O2\n1.0\n3.094106 0.000000 0.000000\n-1.547053 2.679575 0.000000\n-0.000000 -0.000000 6.946680\nAl S O\n2 1 2\ndirect\n0.666669 0.333333 0.251778 Al\n0.333335 0.666666 0.748222 Al\n0.000000 0.000000 0.000000 S\n0.333335 0.666666 0.337958 O\n0.666669 0.333333 0.662042 O\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Al-O-S",
"density": 3.4029190285494573,
"density_atomic": 0.0868143675324199,
"volume": 57.59415338864046,
"volume_molar": 6.9368019731884765,
"formula_full": "Al2 S1 O2",
"formula_reduced": "Al2SO2",
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"spacegroup": 164
},
{
"id": "jvasp-40420",
"created_at": "2022-09-04T14:37:50.517202Z",
"updated_at": "2022-09-04T14:37:50.517224Z",
"structure_string": "Al2 Ru1 Rh1\n1.0\n0.000000 3.001168 3.001168\n3.001168 -0.000000 3.001168\n3.001168 3.001168 -0.000000\nAl Ru Rh\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Rh\n",
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"elements": [
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"volume": 54.06309655921881,
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"formula_full": "Al2 Ru1 Rh1",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-40239",
"created_at": "2022-09-04T14:37:50.213258Z",
"updated_at": "2022-09-04T14:37:50.213277Z",
"structure_string": "Al2 Ru1 Pt1\n1.0\n-0.000000 3.030741 3.030741\n3.030741 -0.000000 3.030741\n3.030741 3.030741 0.000000\nAl Ru Pt\n2 1 1\ndirect\n0.500001 0.500001 0.500001 Al\n0.000000 0.000000 0.000000 Al\n0.749999 0.749999 0.749999 Ru\n0.250000 0.250000 0.250000 Pt\n",
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"volume": 55.67708226450632,
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{
"id": "jvasp-36419",
"created_at": "2022-09-04T14:37:28.467625Z",
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"structure_string": "Al2 Ru1\n1.0\n3.159781 0.000000 0.000000\n0.000000 3.159781 0.000000\n-1.579891 -1.579891 4.236208\nAl Ru\n2 1\ndirect\n0.659127 0.659127 0.318253 Al\n0.340873 0.340873 0.681747 Al\n0.000000 0.000000 0.000000 Ru\n",
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"elements": [
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{
"id": "jvasp-102272",
"created_at": "2022-09-04T14:36:47.055717Z",
"updated_at": "2022-09-04T14:36:47.055747Z",
"structure_string": "Al2 Rh6\n1.0\n5.444892 -0.000000 0.000000\n-2.722446 4.715415 0.000000\n-0.000000 -0.000000 4.357664\nAl Rh\n2 6\ndirect\n0.333332 0.666666 0.749999 Al\n0.666666 0.333333 0.250000 Al\n0.167475 0.334951 0.250000 Rh\n0.665047 0.832524 0.250000 Rh\n0.167474 0.832524 0.250000 Rh\n0.832523 0.665048 0.749999 Rh\n0.334951 0.167475 0.749999 Rh\n0.832524 0.167475 0.749999 Rh\n",
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"volume": 111.88269816262662,
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"formula_full": "Al2 Rh6",
"formula_reduced": "AlRh3",
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{
"id": "jvasp-99596",
"created_at": "2022-09-04T14:36:36.830091Z",
"updated_at": "2022-09-04T14:36:36.830126Z",
"structure_string": "Al2 Rh2 O6\n1.0\n3.141560 -0.000000 0.000000\n-1.570780 2.720671 0.000000\n-0.000000 -0.000000 11.826342\nAl Rh O\n2 2 6\ndirect\n0.333333 0.666666 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.333333 0.666666 0.085569 O\n0.000000 0.000000 0.250000 O\n0.333333 0.666666 0.414430 O\n0.000000 0.000000 0.750000 O\n0.666667 0.333333 0.585569 O\n0.666667 0.333333 0.914430 O\n",
"nsites": 10,
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"formula_full": "Al2 Rh2 O6",
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{
"id": "jvasp-91675",
"created_at": "2022-09-04T14:35:41.417407Z",
"updated_at": "2022-09-04T14:35:41.417432Z",
"structure_string": "Al2 Pt6\n1.0\n0.000000 -0.000000 3.924818\n5.551413 -0.000000 0.000000\n0.000000 5.551413 -0.000000\nAl Pt\n2 6\ndirect\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.251100 0.751100 Pt\n0.000000 0.748900 0.248900 Pt\n0.000000 0.248900 0.251100 Pt\n0.000000 0.751100 0.748900 Pt\n0.500000 0.500000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n",
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},
{
"id": "jvasp-90852",
"created_at": "2022-09-04T14:36:13.994568Z",
"updated_at": "2022-09-04T14:36:13.994583Z",
"structure_string": "Al2 Pt6\n1.0\n-5.520064 0.000000 -0.000000\n0.000000 5.520064 0.000000\n2.760032 -2.760032 -3.984933\nAl Pt\n2 6\ndirect\n0.250000 0.749999 0.500000 Al\n0.749999 0.250000 0.500000 Al\n0.749999 0.749999 0.500000 Pt\n0.250000 0.250000 0.500000 Pt\n0.794071 0.705928 0.000000 Pt\n0.205928 0.294071 0.000000 Pt\n0.705928 0.205928 0.000000 Pt\n0.294071 0.794071 0.000000 Pt\n",
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{
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"created_at": "2022-09-04T14:38:28.565162Z",
"updated_at": "2022-09-04T14:38:28.565196Z",
"structure_string": "Al2 Pt1\n1.0\n3.643281 0.000000 2.103449\n1.214427 3.434918 2.103449\n-0.000000 0.000000 4.206898\nAl Pt\n2 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Pt\n",
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},
{
"id": "jvasp-105701",
"created_at": "2022-09-04T14:36:01.158954Z",
"updated_at": "2022-09-04T14:36:01.158979Z",
"structure_string": "Al2 Pd2 O6\n1.0\n3.205229 0.000000 -0.000000\n-1.602615 2.775810 0.000000\n-0.000000 -0.000000 11.868151\nAl Pd O\n2 2 6\ndirect\n0.333334 0.666667 0.250000 Al\n0.666668 0.333333 0.750000 Al\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.333334 0.666667 0.087190 O\n0.333334 0.666667 0.412810 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.666668 0.333333 0.587189 O\n0.666668 0.333333 0.912810 O\n",
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]
}