Mercurial > repos > muon-spectroscopy-computational-project > pm_nq
view test-data/Si.cell @ 2:37a2a5686710 draft default tip
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 389608650050596b28bc0c055de9f98c513a6f65
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 26 Jul 2024 12:57:47 +0000 |
| parents | 16ef6bc73b17 |
| children |
line wrap: on
line source
# CELL file written 11:25:56 (GMT+1.0) 6th September 2021 from run Si %BLOCK lattice_cart ANG 5.47545112629462 0.496819156878786E-35 0.110608096941637E-35 0.496819156878786E-35 5.47545112629462 -0.312695835139248E-35 0.110608096941637E-35 -0.312695835139248E-35 5.47545112629462 %ENDBLOCK lattice_cart %BLOCK cell_constraints 1 1 1 0 0 0 %ENDBLOCK cell_constraints %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 FIX_ALL_IONS : true %BLOCK species_pot Si 3|1.8|5|6|7|30:31:32 %ENDBLOCK species_pot SYMMETRY_TOL : 0.001000 %BLOCK symmetry_ops # Symm. op. 1 E 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # 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Symm. op. 117 m 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 118 -4 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 119 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 120 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 121 I -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 m? -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 m? -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 m? 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 m? 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 I -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 m? 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 I -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 m? 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 m? -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 m? 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 m? 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 4_1 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 4_2 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 -3 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 -3 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 -3 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 -3 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 2 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 2_1 -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 2_1 -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 4_2 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 4_2 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 4_2 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 4_1 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 -3 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 -3 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 2 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 2_1 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 4_2 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 4_1 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 -3 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 -3 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 -3 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 -3 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 2_1 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 2_1 -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 2_1 -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 4_2 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 4_1 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 4_1 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 4_2 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 -3 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 -3 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 -3 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 -3 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 2_1 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 4_1 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 4_2 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 4_2 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 4_2 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 -3 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 -3 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 -3 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 -3 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 2_1 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 2_1 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 4_2 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 -3 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 -3 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 -3 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 -3 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 2_1 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 2_1 -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 2 -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 2_1 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 2_1 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 -3 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 2_1 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 2_1 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 -3 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 4_2 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 kpoint_mp_grid : 2 2 2 %BLOCK PHONON_KPOINT_LIST 0.0 0.0 0.0 1.0 %ENDBLOCK PHONON_KPOINT_LIST