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Pdn Structures obtained from DFT calculations
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DFT structures in each active learning iteration
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In each iteraction folder,
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- CONTCAR of DFT structures
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- the folder png contains the visualization of DFT structures

‎dataset/DFT_structures/batch_1/POV/Pdpd10-ceria.POV‎

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‎dataset/DFT_structures/batch_1/POV/Pdpd10-ceria.POV.ini‎

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