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PO_1075805831502383289490993 | 10758058315023832894909935473570611867073518250239394458475180197017208033937226300148433045426211445240943181575244486294292758878860978086774927577873870 | 2025-04-16T21:14:40 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -10,263.284825 | [] | [
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... | 63 | 1 | 3 | [
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... | 214 | 1 | 3 | [
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PO_1075116859362918062579575 | 10751168593629180625795757573495548619780137831156994096752382600477614862853908272719675660881325164203858371654087677489483126949277756582999052616199337 | 2025-04-17T17:45:49 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -324.864895 | [] | [
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[
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[
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true,
true,
true
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"Si"
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1
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14,
14
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bt"
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