Mercurial > repos > muon-spectroscopy-computational-project > cif2cell
view test-data/Si_no_reduce_out.cell @ 5:348d3fb1d1f2 draft default tip
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit 389608650050596b28bc0c055de9f98c513a6f65
author | muon-spectroscopy-computational-project |
---|---|
date | Thu, 18 Jul 2024 09:06:52 +0000 |
parents | 0d13d09ff6b1 |
children |
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#************************************************************************************ #* Generated by cif2cell 2.0.0 2023-10-19 9:28 * #* 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 5.430530000000000 0.000000000000000 0.000000000000000 0.000000000000000 5.430530000000000 0.000000000000000 0.000000000000000 0.000000000000000 5.430530000000000 %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_FRAC Si 0.000000000000000 0.000000000000000 0.000000000000000 Si 0.750000000000000 0.750000000000000 0.250000000000000 Si 0.500000000000000 0.000000000000000 0.500000000000000 Si 0.750000000000000 0.250000000000000 0.750000000000000 Si 0.000000000000000 0.500000000000000 0.500000000000000 Si 0.250000000000000 0.250000000000000 0.250000000000000 Si 0.250000000000000 0.750000000000000 0.750000000000000 Si 0.500000000000000 0.500000000000000 0.000000000000000 %ENDBLOCK POSITIONS_FRAC # Commented out pseudopotential block for easy editing #%BLOCK SPECIES_POT # 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Symm. op. 121 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 122 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 123 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 124 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 125 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 126 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 127 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 128 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 129 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 130 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 131 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 132 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 133 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 134 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 135 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 136 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 137 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 138 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 139 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 140 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 141 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 142 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 143 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 144 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 145 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 146 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 147 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 148 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 149 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 150 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 151 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 152 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 153 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 154 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 155 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 156 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 157 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 158 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 159 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 160 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 161 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 162 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 163 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 164 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 165 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 166 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 167 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 168 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 169 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 170 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 171 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 172 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 173 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 174 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 175 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 176 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 177 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 178 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 179 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 180 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 181 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 182 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 183 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 184 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 185 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 186 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 # Symm. op. 187 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.750000000000000 0.250000000000000 # Symm. op. 188 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 189 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 190 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 191 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.750000000000000 0.250000000000000 0.750000000000000 # Symm. op. 192 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.250000000000000 0.750000000000000 0.750000000000000 %ENDBLOCK SYMMETRY_OPS