Mercurial > repos > muon-spectroscopy-computational-project > cif2cell
diff test-data/Si_cartesian_out.cell @ 4:0d13d09ff6b1 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit bb4b06ffc1264bd7cf5ffcfa855732768eea5a10
author | muon-spectroscopy-computational-project |
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date | Fri, 01 Dec 2023 11:17:36 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/Si_cartesian_out.cell Fri Dec 01 11:17:36 2023 +0000 @@ -0,0 +1,269 @@ +#************************************************************************************ +#* Generated by cif2cell 2.0.0 2023-10-19 9:39 * +#* T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. * +#* * +#* Data obtained from ICSD. Reference number : 51688 * +#* Si (Silicon) * +#* Toebbens, D.M. et al., Materials Science Forum 378, 288-293 (2001) * +#************************************************************************************ + +%BLOCK LATTICE_CART +ang # angstrom units + 2.715265000000000 2.715265000000000 0.000000000000000 + 2.715265000000000 0.000000000000000 2.715265000000000 + 0.000000000000000 2.715265000000000 2.715265000000000 +%ENDBLOCK LATTICE_CART + +%BLOCK POSITIONS_ABS +ang # angstrom units +Si 0.000000000000000 0.000000000000000 0.000000000000000 +Si 1.357632500000000 1.357632500000000 1.357632500000000 +%ENDBLOCK POSITIONS_ABS + +# Commented out pseudopotential block for easy editing +#%BLOCK SPECIES_POT +# Si Si_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 +# Symm. op. 2 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 3 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 4 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 5 + 0.000000000000000 0.000000000000000 -1.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 6 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 7 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 8 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 9 + 0.000000000000000 -1.000000000000000 0.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 10 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 11 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 12 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 13 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 14 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 15 + 0.000000000000000 1.000000000000000 0.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 16 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 17 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 18 + 0.000000000000000 0.000000000000000 1.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 19 + 0.000000000000000 0.000000000000000 1.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 20 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 21 + 0.000000000000000 1.000000000000000 0.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 22 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 23 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 24 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 25 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 26 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 27 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 28 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 29 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 30 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 31 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 32 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 33 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 34 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 35 + 0.000000000000000 0.000000000000000 -1.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 36 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 37 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 38 + 0.000000000000000 -1.000000000000000 0.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 39 + 0.000000000000000 1.000000000000000 0.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 40 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 41 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 42 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 43 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 44 + 0.000000000000000 0.000000000000000 1.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 45 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 46 + 0.000000000000000 0.000000000000000 1.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 47 + 0.000000000000000 1.000000000000000 0.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +# Symm. op. 48 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 +%ENDBLOCK SYMMETRY_OPS