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{
"id": "jvasp-55661",
"created_at": "2022-09-04T14:38:06.618000Z",
"updated_at": "2022-09-04T14:38:06.618010Z",
"structure_string": "Al4 Cu2 Cl16\n1.0\n0.000000 6.361378 -0.127935\n7.344998 0.000000 0.000000\n0.000000 -0.967152 -12.074172\nAl Cu Cl\n4 2 16\ndirect\n0.810639 0.736044 0.812492 Al\n0.810639 0.763956 0.312492 Al\n0.189362 0.263956 0.187509 Al\n0.189362 0.236044 0.687509 Al\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.646569 -0.004976 0.362645 Cl\n0.353431 0.495024 0.137355 Cl\n0.353431 0.004976 0.637355 Cl\n0.646569 0.504976 0.862645 Cl\n0.169361 0.229446 0.361219 Cl\n0.830640 0.729446 0.138782 Cl\n0.830640 0.770554 0.638782 Cl\n0.309633 0.010294 0.113613 Cl\n0.690367 0.510294 0.386387 Cl\n0.129260 0.761068 0.896699 Cl\n0.309633 0.489706 0.613613 Cl\n0.690367 0.989706 0.886387 Cl\n0.870741 0.238932 0.103301 Cl\n0.129260 0.738932 0.396699 Cl\n0.169361 0.270554 0.861218 Cl\n0.870741 0.261068 0.603301 Cl\n",
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{
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"structure_string": "Al4 Cu2\n1.0\n4.264497 -0.000000 2.422724\n2.132249 4.296432 1.211362\n0.009959 0.000000 4.947031\nAl Cu\n4 2\ndirect\n0.158135 0.500000 0.183730 Al\n0.341867 0.816269 0.499999 Al\n0.658135 0.183731 0.499999 Al\n0.841867 0.500000 0.816268 Al\n0.250000 0.000000 -0.000000 Cu\n0.750001 0.000000 -0.000001 Cu\n",
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},
{
"id": "jvasp-58082",
"created_at": "2022-09-04T14:37:31.839364Z",
"updated_at": "2022-09-04T14:37:31.839376Z",
"structure_string": "Al4 Cr4 O14\n1.0\n5.750316 -0.000000 3.319947\n1.916772 5.421450 3.319947\n-0.000000 -0.000000 6.639893\nAl Cr O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n-0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.655971 0.094029 0.094030 O\n0.094029 0.094029 0.655970 O\n0.655971 0.655971 0.094030 O\n0.905971 0.344029 0.344030 O\n0.344029 0.905970 0.344030 O\n0.344030 0.344029 0.905970 O\n0.344029 0.905970 0.905971 O\n0.905971 0.344029 0.905971 O\n0.094029 0.655971 0.655971 O\n0.655971 0.094029 0.655970 O\n0.375000 0.375000 0.375000 O\n0.625000 0.625000 0.625000 O\n0.905971 0.905970 0.344030 O\n0.094029 0.655971 0.094030 O\n",
"nsites": 22,
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],
"chemical_system": "Al-Cr-O",
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"volume": 206.9990007728254,
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"formula_full": "Al4 Cr4 O14",
"formula_reduced": "Al2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.0794495363636365,
"spacegroup": 227
},
{
"id": "jvasp-49633",
"created_at": "2022-09-04T14:37:01.137446Z",
"updated_at": "2022-09-04T14:37:01.137465Z",
"structure_string": "Al4 Cr4 O12\n1.0\n4.973121 0.000000 0.000000\n0.000000 5.017693 0.000000\n0.000000 0.000000 7.470049\nAl Cr O\n4 4 12\ndirect\n0.989598 0.972401 0.750000 Al\n0.489598 0.527598 0.250000 Al\n0.510402 0.472401 0.750000 Al\n0.010402 0.027598 0.250000 Al\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.640684 0.116569 0.750000 O\n0.140684 0.383431 0.250000 O\n0.661678 0.335362 0.078042 O\n0.161678 0.164637 0.921958 O\n0.838322 0.835362 0.421958 O\n0.161678 0.164637 0.578042 O\n0.338322 0.664637 0.921958 O\n0.838322 0.835362 0.078042 O\n0.359316 0.883431 0.250000 O\n0.661678 0.335362 0.421958 O\n0.338322 0.664637 0.578042 O\n0.859316 0.616568 0.750000 O\n",
"nsites": 20,
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"formula_full": "Al4 Cr4 O12",
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{
"id": "jvasp-53571",
"created_at": "2022-09-04T14:36:21.377926Z",
"updated_at": "2022-09-04T14:36:21.377938Z",
"structure_string": "Al4 Cr2 S8\n1.0\n6.130676 0.034988 3.593646\n2.076546 5.768395 3.593646\n-0.000000 -0.000000 7.187295\nAl Cr S\n4 2 8\ndirect\n0.991244 0.991242 0.008758 Al\n0.258758 0.258758 0.241242 Al\n0.625001 0.625000 0.125000 Al\n0.625001 0.625000 0.625000 Al\n0.125001 0.625000 0.625000 Cr\n0.625001 0.125000 0.625000 Cr\n0.385074 0.385073 0.379416 S\n0.385074 0.385073 0.850437 S\n0.382561 0.856355 0.380542 S\n0.856357 0.382560 0.380542 S\n0.393645 0.867439 0.869458 S\n0.867441 0.393644 0.869458 S\n0.864928 0.864926 0.399563 S\n0.864928 0.864926 0.870584 S\n",
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"spacegroup": 74
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{
"id": "jvasp-49685",
"created_at": "2022-09-04T14:37:12.132251Z",
"updated_at": "2022-09-04T14:37:12.132274Z",
"structure_string": "Al4 Co4 O12\n1.0\n4.722230 0.000000 0.000000\n0.000000 4.918390 0.000000\n0.000000 0.000000 7.361061\nAl Co O\n4 4 12\ndirect\n0.031540 0.930252 0.750000 Al\n0.531540 0.569748 0.250000 Al\n0.468460 0.430252 0.750000 Al\n0.968460 0.069748 0.250000 Al\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.656687 0.084827 0.750000 O\n0.156687 0.415173 0.250000 O\n0.685538 0.310812 0.087022 O\n0.185538 0.189188 0.912978 O\n0.814462 0.810812 0.412978 O\n0.185538 0.189188 0.587022 O\n0.314462 0.689188 0.912978 O\n0.814462 0.810812 0.087022 O\n0.343313 0.915173 0.250000 O\n0.685538 0.310812 0.412978 O\n0.314462 0.689188 0.587022 O\n0.843313 0.584827 0.750000 O\n",
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"formula_full": "Al4 Co4 O12",
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},
{
"id": "jvasp-44658",
"created_at": "2022-09-04T14:38:05.793823Z",
"updated_at": "2022-09-04T14:38:05.793833Z",
"structure_string": "Al4 Co4 O12\n1.0\n6.219081 -0.047702 0.091750\n-0.495114 6.199525 -0.091750\n-0.625373 0.581879 4.939383\nAl Co O\n4 4 12\ndirect\n0.217478 0.593002 0.700576 Al\n0.406999 0.782522 0.200576 Al\n0.593002 0.217478 0.799423 Al\n0.782523 0.406998 0.299424 Al\n0.087308 0.087308 0.750000 Co\n0.260806 0.260805 0.250000 Co\n0.739195 0.739195 0.750000 Co\n0.912693 0.912692 0.250000 Co\n0.800798 0.020622 0.883646 O\n0.716916 0.451026 0.622594 O\n0.548974 0.283085 0.122594 O\n0.645443 0.869312 0.397643 O\n0.354558 0.130688 0.602356 O\n0.130688 0.354558 0.897643 O\n0.283085 0.548974 0.377405 O\n0.199203 0.979378 0.116353 O\n0.869313 0.645442 0.102356 O\n0.020622 0.800797 0.616353 O\n0.451026 0.716915 0.877405 O\n0.979379 0.199203 0.383647 O\n",
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{
"id": "jvasp-13329",
"created_at": "2022-09-04T14:36:54.639591Z",
"updated_at": "2022-09-04T14:36:54.639613Z",
"structure_string": "Al4 Co2 O8\n1.0\n5.765619 -0.000000 -0.000000\n2.882810 4.993173 0.000000\n2.882810 1.664390 4.707609\nAl Co O\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n0.832032 0.389322 0.389323 O\n0.860678 0.860677 0.860678 O\n0.389323 0.832031 0.389323 O\n0.389323 0.389322 0.832032 O\n0.860678 0.860677 0.417969 O\n0.860678 0.417968 0.860678 O\n0.389323 0.389322 0.389323 O\n0.417969 0.860677 0.860678 O\n",
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{
"id": "jvasp-11601",
"created_at": "2022-09-04T14:37:19.563422Z",
"updated_at": "2022-09-04T14:37:19.563448Z",
"structure_string": "Al4 Co2 O8\n1.0\n5.765617 -0.000000 -0.000000\n2.882809 4.993172 0.000000\n2.882809 1.664390 4.707608\nAl Co O\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n0.832033 0.389322 0.389323 O\n0.860678 0.860677 0.860678 O\n0.389323 0.832032 0.389323 O\n0.389323 0.389322 0.832033 O\n0.860678 0.860677 0.417968 O\n0.860678 0.417967 0.860678 O\n0.389323 0.389322 0.389323 O\n0.417968 0.860677 0.860678 O\n",
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{
"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",
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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",
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"volume": 277.0325531944446,
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"formula_full": "Al4 Cd2 S8",
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"spacegroup": 227
},
{
"id": "jvasp-13341",
"created_at": "2022-09-04T14:36:56.593402Z",
"updated_at": "2022-09-04T14:36:56.593421Z",
"structure_string": "Al4 Cd2 O8\n1.0\n5.976278 -0.000000 -0.000000\n2.988139 5.175608 0.000000\n2.988139 1.725202 4.879609\nAl Cd O\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cd\n0.395350 0.395350 0.395350 O\n0.395350 0.395350 0.813951 O\n0.395350 0.813951 0.395350 O\n0.813952 0.395350 0.395350 O\n0.436049 0.854650 0.854650 O\n0.854651 0.436048 0.854650 O\n0.854651 0.854650 0.436049 O\n0.854651 0.854650 0.854650 O\n",
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}
]
}