Mercurial > repos > muon-spectroscopy-computational-project > pm_nq
comparison test-data/Si.cell @ 0:16ef6bc73b17 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 03 Feb 2023 15:39:49 +0000 |
| parents | |
| children |
comparison
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| -1:000000000000 | 0:16ef6bc73b17 |
|---|---|
| 1 # CELL file written 11:25:56 (GMT+1.0) 6th September 2021 from run Si | |
| 2 | |
| 3 %BLOCK lattice_cart | |
| 4 ANG | |
| 5 5.47545112629462 0.496819156878786E-35 0.110608096941637E-35 | |
| 6 0.496819156878786E-35 5.47545112629462 -0.312695835139248E-35 | |
| 7 0.110608096941637E-35 -0.312695835139248E-35 5.47545112629462 | |
| 8 %ENDBLOCK lattice_cart | |
| 9 | |
| 10 %BLOCK cell_constraints | |
| 11 1 1 1 | |
| 12 0 0 0 | |
| 13 %ENDBLOCK cell_constraints | |
| 14 | |
| 15 %BLOCK positions_frac | |
| 16 Si 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 17 Si 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 18 Si 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 19 Si 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 20 Si 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 21 Si 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 22 Si 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 23 Si 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 24 %ENDBLOCK positions_frac | |
| 25 | |
| 26 FIX_ALL_IONS : true | |
| 27 | |
| 28 %BLOCK species_pot | |
| 29 Si 3|1.8|5|6|7|30:31:32 | |
| 30 %ENDBLOCK species_pot | |
| 31 | |
| 32 SYMMETRY_TOL : 0.001000 | |
| 33 | |
| 34 %BLOCK symmetry_ops | |
| 35 # Symm. op. 1 E | |
| 36 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 37 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 38 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 39 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 40 # Symm. op. 2 2 | |
| 41 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 42 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 43 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 44 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 45 # Symm. op. 3 2 | |
| 46 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 47 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 48 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 49 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 50 # Symm. op. 4 2 | |
| 51 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 52 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 53 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 54 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 55 # Symm. op. 5 -4 | |
| 56 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 57 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 58 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 59 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 60 # Symm. op. 6 -4 | |
| 61 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 62 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 63 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 64 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 65 # Symm. op. 7 3 | |
| 66 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 67 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 68 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 69 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 70 # Symm. op. 8 3 | |
| 71 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 72 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 73 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 74 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 75 # Symm. op. 9 3 | |
| 76 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 77 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 78 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 79 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 80 # Symm. op. 10 3 | |
| 81 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 82 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 83 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 84 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 85 # Symm. op. 11 m | |
| 86 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 87 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 88 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 89 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 90 # Symm. op. 12 m | |
| 91 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 92 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 93 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 94 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 95 # Symm. op. 13 m | |
| 96 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 97 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 98 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 99 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 100 # Symm. op. 14 m | |
| 101 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 102 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 103 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 104 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 105 # Symm. op. 15 3 | |
| 106 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 107 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 108 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 109 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 110 # Symm. op. 16 m | |
| 111 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 112 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 113 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 114 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 115 # Symm. op. 17 m | |
| 116 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 117 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 118 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 119 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 120 # Symm. op. 18 -4 | |
| 121 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 122 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 123 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 124 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 125 # Symm. op. 19 -4 | |
| 126 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 127 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 128 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 129 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 130 # Symm. op. 20 -4 | |
| 131 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 132 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 133 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 134 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 135 # Symm. op. 21 -4 | |
| 136 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 137 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 138 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 139 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 140 # Symm. op. 22 3 | |
| 141 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 142 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 143 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 144 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 145 # Symm. op. 23 3 | |
| 146 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 147 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 148 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 149 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 150 # Symm. op. 24 3 | |
| 151 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 152 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 153 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 154 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 155 # Symm. op. 25 d | |
| 156 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 157 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 158 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 159 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 160 # Symm. op. 26 I | |
| 161 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 162 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 163 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 164 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 165 # Symm. op. 27 d | |
| 166 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 167 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 168 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 169 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 170 # Symm. op. 28 d | |
| 171 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 172 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 173 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 174 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 175 # Symm. op. 29 2 | |
| 176 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 177 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 178 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 179 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 180 # Symm. op. 30 4_1 | |
| 181 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 182 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 183 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 184 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 185 # Symm. op. 31 4_1 | |
| 186 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 187 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 188 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 189 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 190 # Symm. op. 32 4_1 | |
| 191 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 192 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 193 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 194 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 195 # Symm. op. 33 4_1 | |
| 196 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 197 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 198 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 199 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 200 # Symm. op. 34 -3 | |
| 201 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 202 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 203 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 204 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 205 # Symm. op. 35 -3 | |
| 206 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 207 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 208 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 209 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 210 # Symm. op. 36 -3 | |
| 211 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 212 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 213 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 214 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 215 # Symm. op. 37 -3 | |
| 216 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 217 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 218 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 219 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 220 # Symm. op. 38 2_1 | |
| 221 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 222 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 223 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 224 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 225 # Symm. op. 39 2_1 | |
| 226 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 227 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 228 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 229 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 230 # Symm. op. 40 4_1 | |
| 231 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 232 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 233 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 234 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 235 # Symm. op. 41 4_1 | |
| 236 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 237 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 238 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 239 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 240 # Symm. op. 42 -3 | |
| 241 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 242 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 243 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 244 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 245 # Symm. op. 43 -3 | |
| 246 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 247 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 248 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 249 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 250 # Symm. op. 44 -3 | |
| 251 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 252 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 253 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 254 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 255 # Symm. op. 45 -3 | |
| 256 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 257 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 258 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 259 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 260 # Symm. op. 46 2 | |
| 261 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 262 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 263 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 264 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 265 # Symm. op. 47 2_1 | |
| 266 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 267 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 268 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 269 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 270 # Symm. op. 48 2 | |
| 271 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 272 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 273 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 274 0.250000000000000 0.250000000000000 0.250000000000000 | |
| 275 # Symm. op. 49 E | |
| 276 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 277 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 278 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 279 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 280 # Symm. op. 50 E | |
| 281 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 282 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 283 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 284 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 285 # Symm. op. 51 E | |
| 286 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 287 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 288 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 289 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 290 # Symm. op. 52 2_1 | |
| 291 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 292 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 293 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 294 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 295 # Symm. op. 53 2_1 | |
| 296 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 297 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 298 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 299 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 300 # Symm. op. 54 2 | |
| 301 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 302 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 303 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 304 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 305 # Symm. op. 55 2 | |
| 306 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 307 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 308 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 309 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 310 # Symm. op. 56 2_1 | |
| 311 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 312 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 313 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 314 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 315 # Symm. op. 57 2_1 | |
| 316 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 317 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 318 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 319 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 320 # Symm. op. 58 2_1 | |
| 321 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 322 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 323 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 324 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 325 # Symm. op. 59 2 | |
| 326 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 327 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 328 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 329 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 330 # Symm. op. 60 2_1 | |
| 331 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 332 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 333 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 334 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 335 # Symm. op. 61 -4 | |
| 336 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 337 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 338 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 339 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 340 # Symm. op. 62 -4 | |
| 341 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 342 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 343 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 344 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 345 # Symm. op. 63 3_1 | |
| 346 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 347 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 348 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 349 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 350 # Symm. op. 64 3_1 | |
| 351 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 352 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 353 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 354 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 355 # Symm. op. 65 3_1 | |
| 356 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 357 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 358 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 359 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 360 # Symm. op. 66 3 | |
| 361 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 362 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 363 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 364 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 365 # Symm. op. 67 m | |
| 366 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 367 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 368 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 369 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 370 # Symm. op. 68 m | |
| 371 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 372 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 373 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 374 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 375 # Symm. op. 69 3 | |
| 376 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 377 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 378 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 379 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 380 # Symm. op. 70 3_1 | |
| 381 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 382 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 383 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 384 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 385 # Symm. op. 71 m | |
| 386 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 387 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 388 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 389 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 390 # Symm. op. 72 m | |
| 391 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 392 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 393 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 394 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 395 # Symm. op. 73 -4 | |
| 396 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 397 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 398 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 399 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 400 # Symm. op. 74 3 | |
| 401 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 402 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 403 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 404 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 405 # Symm. op. 75 3 | |
| 406 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 407 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 408 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 409 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 410 # Symm. op. 76 3 | |
| 411 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 412 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 413 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 414 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 415 # Symm. op. 77 3_1 | |
| 416 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 417 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 418 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 419 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 420 # Symm. op. 78 m | |
| 421 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 422 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 423 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 424 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 425 # Symm. op. 79 m | |
| 426 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 427 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 428 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 429 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 430 # Symm. op. 80 n | |
| 431 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 432 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 433 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 434 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 435 # Symm. op. 81 -4 | |
| 436 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 437 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 438 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 439 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 440 # Symm. op. 82 -4 | |
| 441 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 442 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 443 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 444 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 445 # Symm. op. 83 -4 | |
| 446 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 447 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 448 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 449 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 450 # Symm. op. 84 -4 | |
| 451 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 452 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 453 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 454 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 455 # Symm. op. 85 3_1 | |
| 456 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 457 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 458 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 459 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 460 # Symm. op. 86 3 | |
| 461 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 462 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 463 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 464 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 465 # Symm. op. 87 3 | |
| 466 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 467 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 468 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 469 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 470 # Symm. op. 88 3 | |
| 471 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 472 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 473 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 474 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 475 # Symm. op. 89 m | |
| 476 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 477 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 478 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 479 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 480 # Symm. op. 90 -4 | |
| 481 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 482 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 483 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 484 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 485 # Symm. op. 91 -4 | |
| 486 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 487 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 488 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 489 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 490 # Symm. op. 92 3_1 | |
| 491 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 492 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 493 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 494 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 495 # Symm. op. 93 3_1 | |
| 496 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 497 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 498 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 499 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 500 # Symm. op. 94 3 | |
| 501 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 502 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 503 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 504 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 505 # Symm. op. 95 3 | |
| 506 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 507 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 508 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 509 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 510 # Symm. op. 96 m | |
| 511 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 512 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 513 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 514 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 515 # Symm. op. 97 m | |
| 516 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 517 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 518 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 519 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 520 # Symm. op. 98 -4 | |
| 521 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 522 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 523 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 524 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 525 # Symm. op. 99 -4 | |
| 526 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 527 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 528 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 529 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 530 # Symm. op. 100 3_1 | |
| 531 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 532 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 533 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 534 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 535 # Symm. op. 101 3_1 | |
| 536 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 537 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 538 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 539 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 540 # Symm. op. 102 3 | |
| 541 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 542 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 543 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 544 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 545 # Symm. op. 103 3_1 | |
| 546 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 547 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 548 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 549 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 550 # Symm. op. 104 n | |
| 551 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 552 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 553 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 554 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 555 # Symm. op. 105 m | |
| 556 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 557 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 558 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 559 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 560 # Symm. op. 106 m | |
| 561 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 562 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 563 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 564 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 565 # Symm. op. 107 m | |
| 566 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 567 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 568 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 569 0.500000000000000 0.000000000000000 0.500000000000000 | |
| 570 # Symm. op. 108 n | |
| 571 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 572 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 573 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 574 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 575 # Symm. op. 109 m | |
| 576 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 577 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 578 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 579 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 580 # Symm. op. 110 3_1 | |
| 581 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 582 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 583 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 584 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 585 # Symm. op. 111 3 | |
| 586 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 587 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 588 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 589 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 590 # Symm. op. 112 -4 | |
| 591 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 592 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 593 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 594 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 595 # Symm. op. 113 -4 | |
| 596 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 597 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 598 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 599 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 600 # Symm. op. 114 -4 | |
| 601 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 602 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 603 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 604 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 605 # Symm. op. 115 -4 | |
| 606 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 607 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 608 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 609 0.000000000000000 0.500000000000000 0.500000000000000 | |
| 610 # Symm. op. 116 m | |
| 611 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 612 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 613 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 614 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 615 # Symm. op. 117 m | |
| 616 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 617 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 618 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 619 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 620 # Symm. op. 118 -4 | |
| 621 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 622 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 623 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 624 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 625 # Symm. op. 119 -4 | |
| 626 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 627 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 628 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 629 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 630 # Symm. op. 120 -4 | |
| 631 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 632 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 633 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 634 0.500000000000000 0.500000000000000 0.000000000000000 | |
| 635 # Symm. op. 121 I | |
| 636 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 637 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 638 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 639 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 640 # Symm. op. 122 m? | |
| 641 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 642 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 643 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 644 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 645 # Symm. op. 123 m? | |
| 646 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 647 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 648 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 649 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 650 # Symm. op. 124 m? | |
| 651 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 652 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 653 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 654 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 655 # Symm. op. 125 m? | |
| 656 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 657 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 658 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 659 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 660 # Symm. op. 126 I | |
| 661 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 662 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 663 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 664 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 665 # Symm. op. 127 m? | |
| 666 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 667 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 668 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 669 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 670 # Symm. op. 128 I | |
| 671 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 672 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 673 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 674 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 675 # Symm. op. 129 m? | |
| 676 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 677 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 678 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 679 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 680 # Symm. op. 130 m? | |
| 681 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 682 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 683 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 684 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 685 # Symm. op. 131 m? | |
| 686 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 687 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 688 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 689 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 690 # Symm. op. 132 m? | |
| 691 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 692 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 693 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 694 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 695 # Symm. op. 133 4_1 | |
| 696 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 697 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 698 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 699 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 700 # Symm. op. 134 4_2 | |
| 701 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 702 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 703 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 704 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 705 # Symm. op. 135 -3 | |
| 706 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 707 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 708 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 709 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 710 # Symm. op. 136 -3 | |
| 711 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 712 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 713 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 714 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 715 # Symm. op. 137 -3 | |
| 716 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 717 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 718 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 719 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 720 # Symm. op. 138 -3 | |
| 721 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 722 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 723 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 724 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 725 # Symm. op. 139 2 | |
| 726 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 727 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 728 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 729 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 730 # Symm. op. 140 2_1 | |
| 731 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 732 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 733 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 734 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 735 # Symm. op. 141 2_1 | |
| 736 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 737 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 738 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 739 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 740 # Symm. op. 142 4_2 | |
| 741 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 742 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 743 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 744 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 745 # Symm. op. 143 4_2 | |
| 746 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 747 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 748 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 749 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 750 # Symm. op. 144 4_2 | |
| 751 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 752 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 753 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 754 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 755 # Symm. op. 145 4_1 | |
| 756 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 757 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 758 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 759 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 760 # Symm. op. 146 -3 | |
| 761 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 762 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 763 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 764 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 765 # Symm. op. 147 -3 | |
| 766 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 767 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 768 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 769 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 770 # Symm. op. 148 2 | |
| 771 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 772 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 773 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 774 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 775 # Symm. op. 149 2_1 | |
| 776 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 777 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 778 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 779 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 780 # Symm. op. 150 4_2 | |
| 781 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 782 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 783 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 784 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 785 # Symm. op. 151 4_1 | |
| 786 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 787 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 788 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 789 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 790 # Symm. op. 152 -3 | |
| 791 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 792 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 793 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 794 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 795 # Symm. op. 153 -3 | |
| 796 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 797 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 798 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 799 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 800 # Symm. op. 154 -3 | |
| 801 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 802 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 803 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 804 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 805 # Symm. op. 155 -3 | |
| 806 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 807 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 808 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 809 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 810 # Symm. op. 156 2_1 | |
| 811 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 812 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 813 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 814 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 815 # Symm. op. 157 2_1 | |
| 816 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 817 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 818 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 819 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 820 # Symm. op. 158 2_1 | |
| 821 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 822 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 823 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 824 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 825 # Symm. op. 159 4_2 | |
| 826 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 827 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 828 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 829 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 830 # Symm. op. 160 4_1 | |
| 831 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 832 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 833 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 834 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 835 # Symm. op. 161 4_1 | |
| 836 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 837 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 838 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 839 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 840 # Symm. op. 162 4_2 | |
| 841 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 842 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 843 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 844 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 845 # Symm. op. 163 -3 | |
| 846 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 847 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 848 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 849 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 850 # Symm. op. 164 -3 | |
| 851 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 852 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 853 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 854 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 855 # Symm. op. 165 -3 | |
| 856 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 857 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 858 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 859 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 860 # Symm. op. 166 -3 | |
| 861 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 862 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 863 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 864 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 865 # Symm. op. 167 2_1 | |
| 866 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 867 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 868 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 869 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 870 # Symm. op. 168 4_1 | |
| 871 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 872 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 873 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 874 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 875 # Symm. op. 169 4_2 | |
| 876 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 877 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 878 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 879 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 880 # Symm. op. 170 4_2 | |
| 881 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 882 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 883 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 884 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 885 # Symm. op. 171 4_2 | |
| 886 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 887 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 888 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 889 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 890 # Symm. op. 172 -3 | |
| 891 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 892 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 893 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 894 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 895 # Symm. op. 173 -3 | |
| 896 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 897 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 898 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 899 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 900 # Symm. op. 174 -3 | |
| 901 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 902 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 903 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 904 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 905 # Symm. op. 175 -3 | |
| 906 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 907 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 908 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 909 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 910 # Symm. op. 176 2_1 | |
| 911 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 912 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 913 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 914 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 915 # Symm. op. 177 2_1 | |
| 916 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 917 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 918 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 919 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 920 # Symm. op. 178 4_2 | |
| 921 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 922 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 923 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 924 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 925 # Symm. op. 179 -3 | |
| 926 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 927 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 928 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 929 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 930 # Symm. op. 180 -3 | |
| 931 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 932 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 933 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 934 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 935 # Symm. op. 181 -3 | |
| 936 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 937 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 938 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 939 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 940 # Symm. op. 182 -3 | |
| 941 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 942 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 943 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 944 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 945 # Symm. op. 183 2_1 | |
| 946 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 947 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 948 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 949 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 950 # Symm. op. 184 2_1 | |
| 951 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 952 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 953 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 954 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 955 # Symm. op. 185 2 | |
| 956 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 957 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 958 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 959 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 960 # Symm. op. 186 2_1 | |
| 961 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 962 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 963 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 964 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 965 # Symm. op. 187 2_1 | |
| 966 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 967 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 968 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 969 0.750000000000000 0.750000000000000 0.250000000000000 | |
| 970 # Symm. op. 188 -3 | |
| 971 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 972 -1.000000000000000 0.000000000000000 0.000000000000000 | |
| 973 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 974 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 975 # Symm. op. 189 2_1 | |
| 976 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 977 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 978 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 979 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 980 # Symm. op. 190 2_1 | |
| 981 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 982 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 983 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 984 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 985 # Symm. op. 191 -3 | |
| 986 0.000000000000000 1.000000000000000 0.000000000000000 | |
| 987 0.000000000000000 0.000000000000000 -1.000000000000000 | |
| 988 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 989 0.750000000000000 0.250000000000000 0.750000000000000 | |
| 990 # Symm. op. 192 4_2 | |
| 991 0.000000000000000 -1.000000000000000 0.000000000000000 | |
| 992 1.000000000000000 0.000000000000000 0.000000000000000 | |
| 993 0.000000000000000 0.000000000000000 1.000000000000000 | |
| 994 0.250000000000000 0.750000000000000 0.750000000000000 | |
| 995 %ENDBLOCK symmetry_ops | |
| 996 | |
| 997 kpoint_mp_grid : 2 2 2 | |
| 998 | |
| 999 %BLOCK PHONON_KPOINT_LIST | |
| 1000 0.0 0.0 0.0 1.0 | |
| 1001 %ENDBLOCK PHONON_KPOINT_LIST |