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PO_4888858235891399068887642 | 4888858235891399068887642478886180900822781434160858891600070406064597851094590647383289751443245296443954292203326100523325141947341733220300353993587436 | 2025-04-16T16:45:12 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -8,799.386274 | [] | [
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PO_4900401540409563788122960 | 4900401540409563788122960117730343877459272926541426314834082248750127559954496934968874831983154598285063011300967351394276746063792259978454401295749294 | 2025-04-16T21:28:46 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -35,364.987122 | [] | [
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[
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3.93327363... | [
true,
true,
true
] | Si217 | Si | A | [
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... | 217 | 1 | 3 | [
1,
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PO_4898464649498360537097566 | 4898464649498360537097566775552296646435747066630656212353029540097182253731576505248521040547599061808579379303846277680295890069591717501110731106448469 | 2025-04-16T21:22:14 | DS_u9wd92plbetq_0 | 1 | CASTEP | DFT-PW91 | -8,794.034363 | [] | [
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[
3.57939664,
4.77304677,
... | [
true,
true,
true
] | Si54 | Si | A | [
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1
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... | 54 | 1 | 3 | [
1,
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"bt"
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