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Handy scripts: CIF <=> POSCAR conversion, find primitive cell, find SG across precision

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MTD-group/sim_util_scripts

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sim_util_scripts

Handy scripts for miscellaneous tasks relevant to first-principles calculations

  • CIF <=> POSCAR conversion
  • Find primitive cell
  • Find space group across many precisions at once to get an idea of the scale of symmetry-breaking distortions

Usage

Just add this repo to your PATH and call these scripts from command line.

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Handy scripts: CIF <=> POSCAR conversion, find primitive cell, find SG across precision

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