Mercurial > repos > muon-spectroscopy-computational-project > cif2cell
view test-data/diamond_out.cell @ 0:53df1118d404 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author | muon-spectroscopy-computational-project |
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date | Thu, 25 Aug 2022 16:15:39 +0000 |
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#************************************************************************************ #* Generated by cif2cell 2.0.0 2022-03-30 10:03 * #* T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. * #* * #* Data obtained from COD * #* None () * #* Failed to get author information, No journal information * #************************************************************************************ %BLOCK LATTICE_CART ang # angstrom units 2.524370000000000 0.000000000000000 0.000000000000000 1.262185000000000 2.186168548551323 0.000000000000000 1.262185000000000 0.728722849517108 2.061139473996524 %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_FRAC C 0.000000000000000 0.000000000000000 0.000000000000000 C 0.250000000000000 0.250000000000000 0.250000000000000 %ENDBLOCK POSITIONS_FRAC # Commented out pseudopotential block for easy editing #%BLOCK SPECIES_POT # C C_00.usp #%ENDBLOCK SPECIES_POT %BLOCK SYMMETRY_OPS # Symm. op. 1 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 %ENDBLOCK SYMMETRY_OPS