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‎.gitignore‎

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*.in
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*.xyz
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*/*.in
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*/*.xyz
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!MACE_100K/
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!MACE_100K/100/*.in

‎MACE_100K/100/Cu100_T-100K_3x3x6_highH_relax.in‎

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#=======================================================
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# FHI-aims file: /home/chem/msrkhg/H2onCu/structures/MACE_100K/Cu100_T-100K_3x3x6_highH_relax.in
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# Created using the Atomic Simulation Environment (ASE)
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# Tue Nov 28 12:40:00 2023
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#=======================================================
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atom 1.2904562585656483 1.2904562585656483 0.0000000000000000 Cu
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constrain_relaxation .true.
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‎MACE_100K/100/Cu100_T-100K_3x3x6_lowH_relax.in‎

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#=======================================================
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# FHI-aims file: /home/chem/msrkhg/H2onCu/structures/MACE_100K/Cu100_T-100K_3x3x6_lowH_relax.in
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# Created using the Atomic Simulation Environment (ASE)
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# Tue Nov 28 12:30:07 2023
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#=======================================================
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