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spglib

C library for finding and handling crystal symmetries and space groups

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About

C library for finding and handling crystal symmetries

Commands

spglib

Examples

Analyze crystal symmetry of a structure using spglib API in C code compilation$ gcc -o symmetry_analysis symmetry_analysis.c -lsymspacegroup

Use spglib in Python after installing python bindings to get space group info$ python3 -c "import spglib; print(spglib.get_spacegroup(cell, symprec=1e-5))"

Link against spglib library in CMake project build configuration$ cmake -DCMAKE_PREFIX_PATH=$(brew --prefix spglib) .