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PO_1252256821220458898825110
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| 2025-10-21T10:36:33
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DS_m0z5hh54l9sq_0
| 1
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CASTEP
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DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1074786991820136542514004
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10747869918201365425140048442133666980579214239923891392493608458610053488119898744759050871454469363365448291023749080308369580860094361699133813044673755
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data/MD/2474/MD_6320041919351080924602474.json
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PO_6600545014044650146159911
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| 2025-10-21T10:36:33
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DS_m0z5hh54l9sq_0
| 1
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CASTEP
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DFT-PBE
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CO_1290130972673093308142848
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C6
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C
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data/MD/4646/MD_6442578210150862444814646.json
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PO_1777066710416411106629807
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| 2025-10-21T10:36:33
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DS_m0z5hh54l9sq_0
| 1
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CASTEP
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DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1304435696135384788103602
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1304435696135384788103602438427889019954980534870186609574725148330969250534990811732705319628885454668558445542187995724436478622685260721512144609302623
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[
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C6
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C
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A
|
[
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[
1
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[
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data/MD/9241/MD_1313505886635019447899241.json
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PO_5307280118415092860873002
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| 2025-10-21T10:36:33
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DS_m0z5hh54l9sq_0
| 1
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CASTEP
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DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1196551166343909815929013
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11965511663439098159290132703867775166506139083709595148345616967990251776891082391254789875674135058576528027714821472269211725464800945389186227626999342
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[
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C6
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C
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A
|
[
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[
1
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[
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data/MD/9377/MD_6162130147398379863939377.json
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