1 2 ``:oss/ 3 `.+s+. .+ys--yh+ `./ss+. 4 -sh//yy+` +yy +yy -+h+-oyy 5 -yh- .oyy/.-sh. .syo-.:sy- /yh 6 `.-.` `yh+ -oyyyo. `/syys: oys `.` 7 `/+ssys+-` `sh+ ` oys` .:osyo` 8 -yh- ./syyooyo` .sys+/oyo--yh/ 9 `yy+ .-:-. `-/+/:` -sh- 10 /yh. oys 11 ``..---hho---------` .---------..` `.-----.` -hd+---. 12 `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:` 13 +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy` 14 -yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs 15 -yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo` 16 .sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh: 17 `sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+ 18 `-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.` 19 +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:` 20 syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo 21 /yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh 22 -yh- ```````````````` ````````` `` `` oys 23 -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd: 24 shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh` 25 26 S. Ponce, E. R. Margine, C. Verdi, and F. Giustino, 27 Comput. Phys. Commun. 209, 116 (2016) 28 29 30 Program EPW v.5.2.0 starts on 9Jul2020 at 18:49:19 31 32 This program is part of the open-source Quantum ESPRESSO suite 33 for quantum simulation of materials; please cite 34 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 35 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 36 URL http://www.quantum-espresso.org", 37 in publications or presentations arising from this work. More details at 38 http://www.quantum-espresso.org/quote 39 40 Parallel version (MPI), running on 4 processors 41 42 MPI processes distributed on 1 nodes 43 K-points division: npool = 4 44 Fft bands division: nmany = 1 45 46 Reading xml data from directory: 47 48 ./diam.save/ 49 file C_3.98148.UPF: wavefunction(s) 3d renormalized 50 51 IMPORTANT: XC functional enforced from input : 52 Exchange-correlation= PZ 53 ( 1 1 0 0 0 0 0) 54 Any further DFT definition will be discarded 55 Please, verify this is what you really want 56 57 58 G-vector sticks info 59 -------------------- 60 sticks: dense smooth PW G-vecs: dense smooth PW 61 Sum 367 367 121 4645 4645 893 62 63 Reading collected, re-writing distributed wavefunctions 64 65Possibly too few bands at point 1 0.00000 0.00000 0.00000 66 67Possibly too few bands at point 2 -0.33333 0.33333 -0.33333 68 69Possibly too few bands at point 3 -0.66667 0.66667 -0.66667 70 71Possibly too few bands at point 4 0.33333 0.33333 0.33333 72 73Possibly too few bands at point 5 0.00000 0.66667 0.00000 74 75Possibly too few bands at point 6 -0.33333 1.00000 -0.33333 76 77Possibly too few bands at point 7 0.66667 0.66667 0.66667 78 autoval = -.1282E+01 79 Irreps are as follows: 80 81 mode # 1 82 ( -0.57421 0.00000 ) 83 ( -0.36125 0.00000 ) 84 ( 0.19945 0.00000 ) 85 ( 0.57421 0.00000 ) 86 ( 0.36125 0.00000 ) 87 ( -0.19945 0.00000 ) 88 autoval = -.1282E+01 89 Irreps are as follows: 90 91 mode # 2 92 ( -0.36974 0.00000 ) 93 ( 0.29866 0.00000 ) 94 ( -0.52354 0.00000 ) 95 ( 0.36974 0.00000 ) 96 ( -0.29866 0.00000 ) 97 ( 0.52354 0.00000 ) 98 autoval = -.1282E+01 99 Irreps are as follows: 100 101 mode # 3 102 ( -0.18322 0.00000 ) 103 ( 0.52944 0.00000 ) 104 ( 0.43142 0.00000 ) 105 ( 0.18322 0.00000 ) 106 ( -0.52944 0.00000 ) 107 ( -0.43142 0.00000 ) 108 autoval = 0.4148E+01 109 Irreps are as follows: 110 111 mode # 4 112 ( -0.14400 0.00000 ) 113 ( 0.06326 0.00000 ) 114 ( -0.68939 0.00000 ) 115 ( -0.14400 0.00000 ) 116 ( 0.06326 0.00000 ) 117 ( -0.68939 0.00000 ) 118 autoval = 0.4148E+01 119 Irreps are as follows: 120 121 mode # 5 122 ( -0.21483 0.00000 ) 123 ( 0.66530 0.00000 ) 124 ( 0.10593 0.00000 ) 125 ( -0.21483 0.00000 ) 126 ( 0.66530 0.00000 ) 127 ( 0.10593 0.00000 ) 128 autoval = 0.4148E+01 129 Irreps are as follows: 130 131 mode # 6 132 ( -0.65811 0.00000 ) 133 ( -0.23102 0.00000 ) 134 ( 0.11627 0.00000 ) 135 ( -0.65811 0.00000 ) 136 ( -0.23102 0.00000 ) 137 ( 0.11627 0.00000 ) 138 139 -- 140 141 bravais-lattice index = 2 142 lattice parameter (a_0) = 6.6425 a.u. 143 unit-cell volume = 73.2698 (a.u.)^3 144 number of atoms/cell = 2 145 number of atomic types = 1 146 kinetic-energy cut-off = 60.0000 Ry 147 charge density cut-off = 240.0000 Ry 148 Exchange-correlation= PZ 149 ( 1 1 0 0 0 0 0) 150 151 152 celldm(1)= 6.64245 celldm(2)= 0.00000 celldm(3)= 0.00000 153 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 154 155 crystal axes: (cart. coord. in units of a_0) 156 a(1) = ( -0.5000 0.0000 0.5000 ) 157 a(2) = ( 0.0000 0.5000 0.5000 ) 158 a(3) = ( -0.5000 0.5000 0.0000 ) 159 160 reciprocal axes: (cart. coord. in units 2 pi/a_0) 161 b(1) = ( -1.0000 -1.0000 1.0000 ) 162 b(2) = ( 1.0000 1.0000 1.0000 ) 163 b(3) = ( -1.0000 1.0000 -1.0000 ) 164 165 166 Atoms inside the unit cell: 167 168 Cartesian axes 169 170 site n. atom mass positions (a_0 units) 171 1 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 ) 172 2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 ) 173 174 49 Sym.Ops. (with q -> -q+G ) 175 176 s frac. trans. 177 178 isym = 1 identity 179 180 cryst. s( 1) = ( 1 0 0 ) 181 ( 0 1 0 ) 182 ( 0 0 1 ) 183 184 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 185 ( 0.0000000 1.0000000 0.0000000 ) 186 ( 0.0000000 0.0000000 1.0000000 ) 187 188 189 isym = 2 180 deg rotation - cart. axis [0,0,1] 190 191 cryst. s( 2) = ( 0 1 -1 ) 192 ( 1 0 -1 ) 193 ( 0 0 -1 ) 194 195 cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) 196 ( 0.0000000 -1.0000000 0.0000000 ) 197 ( 0.0000000 0.0000000 1.0000000 ) 198 199 200 isym = 3 180 deg rotation - cart. axis [0,1,0] 201 202 cryst. s( 3) = ( -1 0 0 ) 203 ( -1 0 1 ) 204 ( -1 1 0 ) 205 206 cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) 207 ( 0.0000000 1.0000000 0.0000000 ) 208 ( 0.0000000 0.0000000 -1.0000000 ) 209 210 211 isym = 4 180 deg rotation - cart. axis [1,0,0] 212 213 cryst. s( 4) = ( 0 -1 1 ) 214 ( 0 -1 0 ) 215 ( 1 -1 0 ) 216 217 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) 218 ( 0.0000000 -1.0000000 0.0000000 ) 219 ( 0.0000000 0.0000000 -1.0000000 ) 220 221 222 isym = 5 180 deg rotation - cart. axis [1,1,0] 223 224 cryst. s( 5) = ( 0 -1 0 ) f =( 0.2500000 ) 225 ( -1 0 0 ) ( 0.2500000 ) 226 ( 0 0 -1 ) ( 0.2500000 ) 227 228 cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 229 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 230 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 231 232 233 isym = 6 180 deg rotation - cart. axis [1,-1,0] 234 235 cryst. s( 6) = ( -1 0 1 ) f =( 0.2500000 ) 236 ( 0 -1 1 ) ( 0.2500000 ) 237 ( 0 0 1 ) ( 0.2500000 ) 238 239 cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 240 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 241 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 242 243 244 isym = 7 90 deg rotation - cart. axis [0,0,-1] 245 246 cryst. s( 7) = ( 0 1 0 ) f =( 0.2500000 ) 247 ( 0 1 -1 ) ( 0.2500000 ) 248 ( -1 1 0 ) ( 0.2500000 ) 249 250 cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 251 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 252 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 253 254 255 isym = 8 90 deg rotation - cart. axis [0,0,1] 256 257 cryst. s( 8) = ( 1 0 -1 ) f =( 0.2500000 ) 258 ( 1 0 0 ) ( 0.2500000 ) 259 ( 1 -1 0 ) ( 0.2500000 ) 260 261 cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 262 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 263 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 264 265 266 isym = 9 180 deg rotation - cart. axis [1,0,1] 267 268 cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 ) 269 ( 0 0 -1 ) ( 0.2500000 ) 270 ( 0 -1 0 ) ( 0.2500000 ) 271 272 cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 273 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 274 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 275 276 277 isym = 10 180 deg rotation - cart. axis [-1,0,1] 278 279 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 280 ( 1 -1 0 ) ( 0.2500000 ) 281 ( 1 0 -1 ) ( 0.2500000 ) 282 283 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 284 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 285 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 286 287 288 isym = 11 90 deg rotation - cart. axis [0,1,0] 289 290 cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) 291 ( -1 1 0 ) ( 0.2500000 ) 292 ( 0 1 0 ) ( 0.2500000 ) 293 294 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 295 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 296 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 297 298 299 isym = 12 90 deg rotation - cart. axis [0,-1,0] 300 301 cryst. s(12) = ( 0 -1 1 ) f =( 0.2500000 ) 302 ( 0 0 1 ) ( 0.2500000 ) 303 ( -1 0 1 ) ( 0.2500000 ) 304 305 cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 306 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 307 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 308 309 310 isym = 13 180 deg rotation - cart. axis [0,1,1] 311 312 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 313 ( 0 1 0 ) ( 0.2500000 ) 314 ( 0 1 -1 ) ( 0.2500000 ) 315 316 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 317 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 318 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 319 320 321 isym = 14 180 deg rotation - cart. axis [0,1,-1] 322 323 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 324 ( 0 -1 0 ) ( 0.2500000 ) 325 ( -1 0 0 ) ( 0.2500000 ) 326 327 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 328 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 329 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 330 331 332 isym = 15 90 deg rotation - cart. axis [-1,0,0] 333 334 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 335 ( -1 0 1 ) ( 0.2500000 ) 336 ( 0 -1 1 ) ( 0.2500000 ) 337 338 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 339 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 340 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 341 342 343 isym = 16 90 deg rotation - cart. axis [1,0,0] 344 345 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 346 ( 1 0 -1 ) ( 0.2500000 ) 347 ( 1 0 0 ) ( 0.2500000 ) 348 349 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 350 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 351 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 352 353 354 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 355 356 cryst. s(17) = ( -1 0 1 ) 357 ( -1 1 0 ) 358 ( -1 0 0 ) 359 360 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 361 ( 0.0000000 0.0000000 1.0000000 ) 362 ( 1.0000000 0.0000000 0.0000000 ) 363 364 365 isym = 18 120 deg rotation - cart. axis [-1,1,1] 366 367 cryst. s(18) = ( 0 1 0 ) 368 ( 0 0 1 ) 369 ( 1 0 0 ) 370 371 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 372 ( 0.0000000 0.0000000 1.0000000 ) 373 ( -1.0000000 0.0000000 0.0000000 ) 374 375 376 isym = 19 120 deg rotation - cart. axis [1,1,-1] 377 378 cryst. s(19) = ( 1 0 -1 ) 379 ( 0 0 -1 ) 380 ( 0 1 -1 ) 381 382 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 383 ( 0.0000000 0.0000000 -1.0000000 ) 384 ( -1.0000000 0.0000000 0.0000000 ) 385 386 387 isym = 20 120 deg rotation - cart. axis [1,-1,1] 388 389 cryst. s(20) = ( 0 -1 0 ) 390 ( 1 -1 0 ) 391 ( 0 -1 1 ) 392 393 cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) 394 ( 0.0000000 0.0000000 -1.0000000 ) 395 ( 1.0000000 0.0000000 0.0000000 ) 396 397 398 isym = 21 120 deg rotation - cart. axis [1,1,1] 399 400 cryst. s(21) = ( 0 0 -1 ) 401 ( 0 1 -1 ) 402 ( 1 0 -1 ) 403 404 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 405 ( 1.0000000 0.0000000 0.0000000 ) 406 ( 0.0000000 1.0000000 0.0000000 ) 407 408 409 isym = 22 120 deg rotation - cart. axis [-1,1,-1] 410 411 cryst. s(22) = ( -1 1 0 ) 412 ( -1 0 0 ) 413 ( -1 0 1 ) 414 415 cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) 416 ( -1.0000000 0.0000000 0.0000000 ) 417 ( 0.0000000 -1.0000000 0.0000000 ) 418 419 420 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 421 422 cryst. s(23) = ( 0 0 1 ) 423 ( 1 0 0 ) 424 ( 0 1 0 ) 425 426 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 427 ( -1.0000000 0.0000000 0.0000000 ) 428 ( 0.0000000 1.0000000 0.0000000 ) 429 430 431 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 432 433 cryst. s(24) = ( 1 -1 0 ) 434 ( 0 -1 1 ) 435 ( 0 -1 0 ) 436 437 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 438 ( 1.0000000 0.0000000 0.0000000 ) 439 ( 0.0000000 -1.0000000 0.0000000 ) 440 441 442 isym = 25 inversion 443 444 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 445 ( 0 -1 0 ) ( 0.2500000 ) 446 ( 0 0 -1 ) ( 0.2500000 ) 447 448 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 449 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 450 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 451 452 453 isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] 454 455 cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 ) 456 ( -1 0 1 ) ( 0.2500000 ) 457 ( 0 0 1 ) ( 0.2500000 ) 458 459 cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 460 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 461 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 462 463 464 isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] 465 466 cryst. s(27) = ( 1 0 0 ) f =( 0.2500000 ) 467 ( 1 0 -1 ) ( 0.2500000 ) 468 ( 1 -1 0 ) ( 0.2500000 ) 469 470 cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 471 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 472 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 473 474 475 isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] 476 477 cryst. s(28) = ( 0 1 -1 ) f =( 0.2500000 ) 478 ( 0 1 0 ) ( 0.2500000 ) 479 ( -1 1 0 ) ( 0.2500000 ) 480 481 cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 482 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 483 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 484 485 486 isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] 487 488 cryst. s(29) = ( 0 1 0 ) 489 ( 1 0 0 ) 490 ( 0 0 1 ) 491 492 cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) 493 ( -1.0000000 0.0000000 0.0000000 ) 494 ( 0.0000000 0.0000000 1.0000000 ) 495 496 497 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 498 499 cryst. s(30) = ( 1 0 -1 ) 500 ( 0 1 -1 ) 501 ( 0 0 -1 ) 502 503 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 504 ( 1.0000000 0.0000000 0.0000000 ) 505 ( 0.0000000 0.0000000 1.0000000 ) 506 507 508 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 509 510 cryst. s(31) = ( 0 -1 0 ) 511 ( 0 -1 1 ) 512 ( 1 -1 0 ) 513 514 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 515 ( 1.0000000 0.0000000 0.0000000 ) 516 ( 0.0000000 0.0000000 -1.0000000 ) 517 518 519 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 520 521 cryst. s(32) = ( -1 0 1 ) 522 ( -1 0 0 ) 523 ( -1 1 0 ) 524 525 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 526 ( -1.0000000 0.0000000 0.0000000 ) 527 ( 0.0000000 0.0000000 -1.0000000 ) 528 529 530 isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] 531 532 cryst. s(33) = ( 1 0 0 ) 533 ( 0 0 1 ) 534 ( 0 1 0 ) 535 536 cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) 537 ( 0.0000000 1.0000000 0.0000000 ) 538 ( -1.0000000 0.0000000 0.0000000 ) 539 540 541 isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] 542 543 cryst. s(34) = ( -1 0 0 ) 544 ( -1 1 0 ) 545 ( -1 0 1 ) 546 547 cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) 548 ( 0.0000000 1.0000000 0.0000000 ) 549 ( 1.0000000 0.0000000 0.0000000 ) 550 551 552 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 553 554 cryst. s(35) = ( 0 -1 1 ) 555 ( 1 -1 0 ) 556 ( 0 -1 0 ) 557 558 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 559 ( 0.0000000 -1.0000000 0.0000000 ) 560 ( 1.0000000 0.0000000 0.0000000 ) 561 562 563 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 564 565 cryst. s(36) = ( 0 1 -1 ) 566 ( 0 0 -1 ) 567 ( 1 0 -1 ) 568 569 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 570 ( 0.0000000 -1.0000000 0.0000000 ) 571 ( -1.0000000 0.0000000 0.0000000 ) 572 573 574 isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] 575 576 cryst. s(37) = ( 1 -1 0 ) 577 ( 0 -1 0 ) 578 ( 0 -1 1 ) 579 580 cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) 581 ( 0.0000000 0.0000000 -1.0000000 ) 582 ( 0.0000000 -1.0000000 0.0000000 ) 583 584 585 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 586 587 cryst. s(38) = ( 0 0 1 ) 588 ( 0 1 0 ) 589 ( 1 0 0 ) 590 591 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 592 ( 0.0000000 0.0000000 1.0000000 ) 593 ( 0.0000000 1.0000000 0.0000000 ) 594 595 596 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 597 598 cryst. s(39) = ( 0 0 -1 ) 599 ( 1 0 -1 ) 600 ( 0 1 -1 ) 601 602 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 603 ( 0.0000000 0.0000000 -1.0000000 ) 604 ( 0.0000000 1.0000000 0.0000000 ) 605 606 607 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 608 609 cryst. s(40) = ( -1 1 0 ) 610 ( -1 0 1 ) 611 ( -1 0 0 ) 612 613 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 614 ( 0.0000000 0.0000000 1.0000000 ) 615 ( 0.0000000 -1.0000000 0.0000000 ) 616 617 618 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 619 620 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 621 ( 1 -1 0 ) ( 0.2500000 ) 622 ( 1 0 0 ) ( 0.2500000 ) 623 624 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 625 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 626 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 627 628 629 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 630 631 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 632 ( 0 0 -1 ) ( 0.2500000 ) 633 ( -1 0 0 ) ( 0.2500000 ) 634 635 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 636 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 637 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 638 639 640 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 641 642 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 643 ( 0 0 1 ) ( 0.2500000 ) 644 ( 0 -1 1 ) ( 0.2500000 ) 645 646 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 647 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 648 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 649 650 651 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 652 653 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 654 ( -1 1 0 ) ( 0.2500000 ) 655 ( 0 1 -1 ) ( 0.2500000 ) 656 657 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 658 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 659 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 660 661 662 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 663 664 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 665 ( 0 -1 1 ) ( 0.2500000 ) 666 ( -1 0 1 ) ( 0.2500000 ) 667 668 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 669 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 670 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 671 672 673 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 674 675 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 676 ( 1 0 0 ) ( 0.2500000 ) 677 ( 1 0 -1 ) ( 0.2500000 ) 678 679 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 680 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 681 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 682 683 684 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 685 686 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 687 ( -1 0 0 ) ( 0.2500000 ) 688 ( 0 -1 0 ) ( 0.2500000 ) 689 690 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 691 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 692 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 693 694 695 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 696 697 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 698 ( 0 1 -1 ) ( 0.2500000 ) 699 ( 0 1 0 ) ( 0.2500000 ) 700 701 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 702 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 703 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 704 705 706 This transformation sends q -> -q+G 707 708 isym = 49 identity 709 710 cryst. s(49) = ( 1 0 0 ) 711 ( 0 1 0 ) 712 ( 0 0 1 ) 713 714 cart. s(49) = ( 1.0000000 0.0000000 0.0000000 ) 715 ( 0.0000000 1.0000000 0.0000000 ) 716 ( 0.0000000 0.0000000 1.0000000 ) 717 718 719 G cutoff = 268.2305 ( 4645 G-vectors) FFT grid: ( 24, 24, 24) 720 number of k points= 27 gaussian broad. (Ry)= 0.0200 ngauss = 1 721 cart. coord. in units 2pi/a_0 722 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 723 k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 724 k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741 725 k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 726 k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741 727 k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741 728 k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741 729 k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741 730 k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741 731 k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 732 k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741 733 k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741 734 k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741 735 k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741 736 k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741 737 k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741 738 k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741 739 k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741 740 k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741 741 k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741 742 k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741 743 k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741 744 k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741 745 k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741 746 k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741 747 k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741 748 k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741 749 750 cryst. coord. 751 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 752 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 753 k( 3) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741 754 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 755 k( 5) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 756 k( 6) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0740741 757 k( 7) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741 758 k( 8) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0740741 759 k( 9) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741 760 k( 10) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 761 k( 11) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 762 k( 12) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0740741 763 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 764 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 765 k( 15) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0740741 766 k( 16) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0740741 767 k( 17) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0740741 768 k( 18) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0740741 769 k( 19) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0740741 770 k( 20) = ( 0.6666667 0.0000000 0.3333333), wk = 0.0740741 771 k( 21) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0740741 772 k( 22) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0740741 773 k( 23) = ( 0.6666667 0.3333333 0.3333333), wk = 0.0740741 774 k( 24) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0740741 775 k( 25) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0740741 776 k( 26) = ( 0.6666667 0.6666667 0.3333333), wk = 0.0740741 777 k( 27) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741 778 779 PseudoPot. # 1 for C read from file: 780 ../../pseudo/C_3.98148.UPF 781 MD5 check sum: 8b65adcd36341f53911399f4b6efa59f 782 Pseudo is Norm-conserving, Zval = 4.0 783 Generated by new atomic code, or converted to UPF format 784 Using radial grid of 461 points, 2 beta functions with: 785 l(1) = 0 786 l(2) = 1 787 EPW : 0.06s CPU 0.10s WALL 788 789 EPW : 0.07s CPU 0.11s WALL 790 791 ------------------------------------------------------------------- 792 Wannierization on 3 x 3 x 3 electronic grid 793 ------------------------------------------------------------------- 794 795 Spin CASE ( default = unpolarized ) 796 797 Initializing Wannier90 798 799 800 Initial Wannier projections 801 802 ( 0.00000 0.00000 0.00000) : l = -3 mr = 1 803 ( 0.00000 0.00000 0.00000) : l = -3 mr = 2 804 ( 0.00000 0.00000 0.00000) : l = -3 mr = 3 805 ( 0.00000 0.00000 0.00000) : l = -3 mr = 4 806 807 - Number of bands is ( 4) 808 - Number of total bands is ( 4) 809 - Number of excluded bands is ( 0) 810 - Number of wannier functions is ( 4) 811 - All guiding functions are given 812 813 Reading data about k-point neighbours 814 815 - All neighbours are found 816 817 AMN 818 k points = 27 in 4 pools 819 1 of 7 on ionode 820 2 of 7 on ionode 821 3 of 7 on ionode 822 4 of 7 on ionode 823 5 of 7 on ionode 824 6 of 7 on ionode 825 7 of 7 on ionode 826 827 AMN calculated 828 829 MMN 830 k points = 27 in 4 pools 831 1 of 7 on ionode 832 2 of 7 on ionode 833 3 of 7 on ionode 834 4 of 7 on ionode 835 5 of 7 on ionode 836 6 of 7 on ionode 837 7 of 7 on ionode 838 MMN calculated 839 840 Running Wannier90 841 842 Wannier Function centers (cartesian, alat) and spreads (ang): 843 844 ( 0.12500 0.12500 0.12500) : 0.57702 845 ( 0.12500 -0.12500 -0.12500) : 0.57702 846 ( -0.12500 0.12500 -0.12500) : 0.57702 847 ( -0.12500 -0.12500 0.12500) : 0.57702 848 849 ------------------------------------------------------------------- 850 WANNIER : 0.38s CPU 0.57s WALL ( 1 calls) 851 ------------------------------------------------------------------- 852 853 Dipole matrix elements calculated 854 855 856 Calculating kgmap 857 858 Progress kgmap: ######################################## 859 kmaps : 0.01s CPU 0.09s WALL ( 1 calls) 860 Estimated size of gmap: ngxx = 858 861 Symmetries of Bravais lattice: 48 862 Symmetries of crystal: 48 863 864 865 =================================================================== 866 irreducible q point # 1 867 =================================================================== 868 869 Symmetries of small group of q: 48 870 in addition sym. q -> -q+G: 871 872 Number of q in the star = 1 873 List of q in the star: 874 1 0.000000000 0.000000000 0.000000000 875 Imposing acoustic sum rule on the dynamical matrix 876 Frequencies of the matrix for the current q in the star (cm^-1) 877 0.00000 0.00000 0.00000 931.99637 931.99637 931.99637 878 879 q( 1 ) = ( 0.0000000 0.0000000 0.0000000 ) 880 s frac. trans. 881 882 isym = 1 identity 883 884 cryst. s( 1) = ( 1 0 0 ) 885 ( 0 1 0 ) 886 ( 0 0 1 ) 887 888 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 889 ( 0.0000000 1.0000000 0.0000000 ) 890 ( 0.0000000 0.0000000 1.0000000 ) 891 892 893 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 894 895 cryst. s( 2) = ( -1 0 0 ) 896 ( -1 1 0 ) 897 ( -1 0 1 ) 898 899 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 900 ( 0.0000000 1.0000000 0.0000000 ) 901 ( 1.0000000 0.0000000 0.0000000 ) 902 903 904 isym = 3 180 deg rotation - cart. axis [1,0,1] 905 906 cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 ) 907 ( 0 0 -1 ) ( 0.2500000 ) 908 ( 0 -1 0 ) ( 0.2500000 ) 909 910 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 911 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 912 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 913 914 915 isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 916 917 cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 ) 918 ( 1 0 -1 ) ( 0.2500000 ) 919 ( 1 -1 0 ) ( 0.2500000 ) 920 921 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 922 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 923 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 924 925 926 isym = 5 180 deg rotation - cart. axis [0,1,0] 927 928 cryst. s( 5) = ( -1 0 0 ) 929 ( -1 0 1 ) 930 ( -1 1 0 ) 931 932 cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) 933 ( 0.0000000 1.0000000 0.0000000 ) 934 ( 0.0000000 0.0000000 -1.0000000 ) 935 936 937 isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] 938 939 cryst. s( 6) = ( 0 -1 1 ) f =( 0.2500000 ) 940 ( -1 0 1 ) ( 0.2500000 ) 941 ( 0 0 1 ) ( 0.2500000 ) 942 943 cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 944 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 945 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 946 947 948 isym = 7 inv. 180 deg rotation - cart. axis [1,0,0] 949 950 cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 ) 951 ( 0 1 0 ) ( 0.2500000 ) 952 ( -1 1 0 ) ( 0.2500000 ) 953 954 cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 955 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 956 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 957 958 959 isym = 8 inv. 180 deg rotation - cart. axis [1,0,1] 960 961 cryst. s( 8) = ( 1 0 0 ) 962 ( 0 0 1 ) 963 ( 0 1 0 ) 964 965 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) 966 ( 0.0000000 1.0000000 0.0000000 ) 967 ( -1.0000000 0.0000000 0.0000000 ) 968 969 970 isym = 9 90 deg rotation - cart. axis [0,1,0] 971 972 cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 ) 973 ( -1 1 0 ) ( 0.2500000 ) 974 ( 0 1 0 ) ( 0.2500000 ) 975 976 cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 977 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 978 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 979 980 981 isym = 10 180 deg rotation - cart. axis [-1,0,1] 982 983 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 984 ( 1 -1 0 ) ( 0.2500000 ) 985 ( 1 0 -1 ) ( 0.2500000 ) 986 987 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 988 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 989 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 990 991 992 isym = 11 120 deg rotation - cart. axis [-1,1,-1] 993 994 cryst. s(11) = ( -1 1 0 ) 995 ( -1 0 0 ) 996 ( -1 0 1 ) 997 998 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) 999 ( -1.0000000 0.0000000 0.0000000 ) 1000 ( 0.0000000 -1.0000000 0.0000000 ) 1001 1002 1003 isym = 12 inv. 180 deg rotation - cart. axis [1,1,0] 1004 1005 cryst. s(12) = ( 0 1 0 ) 1006 ( 1 0 0 ) 1007 ( 0 0 1 ) 1008 1009 cart. s(12) = ( 0.0000000 -1.0000000 0.0000000 ) 1010 ( -1.0000000 0.0000000 0.0000000 ) 1011 ( 0.0000000 0.0000000 1.0000000 ) 1012 1013 1014 isym = 13 180 deg rotation - cart. axis [0,1,1] 1015 1016 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 1017 ( 0 1 0 ) ( 0.2500000 ) 1018 ( 0 1 -1 ) ( 0.2500000 ) 1019 1020 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 1021 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 1022 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 1023 1024 1025 isym = 14 180 deg rotation - cart. axis [0,1,-1] 1026 1027 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 1028 ( 0 -1 0 ) ( 0.2500000 ) 1029 ( -1 0 0 ) ( 0.2500000 ) 1030 1031 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 1032 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1033 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 1034 1035 1036 isym = 15 90 deg rotation - cart. axis [-1,0,0] 1037 1038 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 1039 ( -1 0 1 ) ( 0.2500000 ) 1040 ( 0 -1 1 ) ( 0.2500000 ) 1041 1042 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 1043 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 1044 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 1045 1046 1047 isym = 16 90 deg rotation - cart. axis [1,0,0] 1048 1049 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 1050 ( 1 0 -1 ) ( 0.2500000 ) 1051 ( 1 0 0 ) ( 0.2500000 ) 1052 1053 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 1054 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1055 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 1056 1057 1058 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 1059 1060 cryst. s(17) = ( -1 0 1 ) 1061 ( -1 1 0 ) 1062 ( -1 0 0 ) 1063 1064 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 1065 ( 0.0000000 0.0000000 1.0000000 ) 1066 ( 1.0000000 0.0000000 0.0000000 ) 1067 1068 1069 isym = 18 120 deg rotation - cart. axis [-1,1,1] 1070 1071 cryst. s(18) = ( 0 1 0 ) 1072 ( 0 0 1 ) 1073 ( 1 0 0 ) 1074 1075 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 1076 ( 0.0000000 0.0000000 1.0000000 ) 1077 ( -1.0000000 0.0000000 0.0000000 ) 1078 1079 1080 isym = 19 120 deg rotation - cart. axis [1,1,-1] 1081 1082 cryst. s(19) = ( 1 0 -1 ) 1083 ( 0 0 -1 ) 1084 ( 0 1 -1 ) 1085 1086 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 1087 ( 0.0000000 0.0000000 -1.0000000 ) 1088 ( -1.0000000 0.0000000 0.0000000 ) 1089 1090 1091 isym = 20 180 deg rotation - cart. axis [0,0,1] 1092 1093 cryst. s(20) = ( 0 1 -1 ) 1094 ( 1 0 -1 ) 1095 ( 0 0 -1 ) 1096 1097 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 1098 ( 0.0000000 -1.0000000 0.0000000 ) 1099 ( 0.0000000 0.0000000 1.0000000 ) 1100 1101 1102 isym = 21 120 deg rotation - cart. axis [1,1,1] 1103 1104 cryst. s(21) = ( 0 0 -1 ) 1105 ( 0 1 -1 ) 1106 ( 1 0 -1 ) 1107 1108 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 1109 ( 1.0000000 0.0000000 0.0000000 ) 1110 ( 0.0000000 1.0000000 0.0000000 ) 1111 1112 1113 isym = 22 120 deg rotation - cart. axis [1,-1,1] 1114 1115 cryst. s(22) = ( 0 -1 0 ) 1116 ( 1 -1 0 ) 1117 ( 0 -1 1 ) 1118 1119 cart. s(22) = ( 0.0000000 -1.0000000 0.0000000 ) 1120 ( 0.0000000 0.0000000 -1.0000000 ) 1121 ( 1.0000000 0.0000000 0.0000000 ) 1122 1123 1124 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 1125 1126 cryst. s(23) = ( 0 0 1 ) 1127 ( 1 0 0 ) 1128 ( 0 1 0 ) 1129 1130 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 1131 ( -1.0000000 0.0000000 0.0000000 ) 1132 ( 0.0000000 1.0000000 0.0000000 ) 1133 1134 1135 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 1136 1137 cryst. s(24) = ( 1 -1 0 ) 1138 ( 0 -1 1 ) 1139 ( 0 -1 0 ) 1140 1141 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 1142 ( 1.0000000 0.0000000 0.0000000 ) 1143 ( 0.0000000 -1.0000000 0.0000000 ) 1144 1145 1146 isym = 25 inversion 1147 1148 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 1149 ( 0 -1 0 ) ( 0.2500000 ) 1150 ( 0 0 -1 ) ( 0.2500000 ) 1151 1152 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 1153 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 1154 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1155 1156 1157 isym = 26 inv. 180 deg rotation - cart. axis [0,1,1] 1158 1159 cryst. s(26) = ( 1 -1 0 ) 1160 ( 0 -1 0 ) 1161 ( 0 -1 1 ) 1162 1163 cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) 1164 ( 0.0000000 0.0000000 -1.0000000 ) 1165 ( 0.0000000 -1.0000000 0.0000000 ) 1166 1167 1168 isym = 27 90 deg rotation - cart. axis [0,-1,0] 1169 1170 cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 ) 1171 ( 0 0 1 ) ( 0.2500000 ) 1172 ( -1 0 1 ) ( 0.2500000 ) 1173 1174 cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 1175 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 1176 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1177 1178 1179 isym = 28 90 deg rotation - cart. axis [0,0,-1] 1180 1181 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 1182 ( 0 1 -1 ) ( 0.2500000 ) 1183 ( -1 1 0 ) ( 0.2500000 ) 1184 1185 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 1186 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1187 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 1188 1189 1190 isym = 29 180 deg rotation - cart. axis [1,0,0] 1191 1192 cryst. s(29) = ( 0 -1 1 ) 1193 ( 0 -1 0 ) 1194 ( 1 -1 0 ) 1195 1196 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 1197 ( 0.0000000 -1.0000000 0.0000000 ) 1198 ( 0.0000000 0.0000000 -1.0000000 ) 1199 1200 1201 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 1202 1203 cryst. s(30) = ( 1 0 -1 ) 1204 ( 0 1 -1 ) 1205 ( 0 0 -1 ) 1206 1207 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 1208 ( 1.0000000 0.0000000 0.0000000 ) 1209 ( 0.0000000 0.0000000 1.0000000 ) 1210 1211 1212 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 1213 1214 cryst. s(31) = ( 0 -1 0 ) 1215 ( 0 -1 1 ) 1216 ( 1 -1 0 ) 1217 1218 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 1219 ( 1.0000000 0.0000000 0.0000000 ) 1220 ( 0.0000000 0.0000000 -1.0000000 ) 1221 1222 1223 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 1224 1225 cryst. s(32) = ( -1 0 1 ) 1226 ( -1 0 0 ) 1227 ( -1 1 0 ) 1228 1229 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 1230 ( -1.0000000 0.0000000 0.0000000 ) 1231 ( 0.0000000 0.0000000 -1.0000000 ) 1232 1233 1234 isym = 33 90 deg rotation - cart. axis [0,0,1] 1235 1236 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 1237 ( 1 0 0 ) ( 0.2500000 ) 1238 ( 1 -1 0 ) ( 0.2500000 ) 1239 1240 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 1241 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1242 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 1243 1244 1245 isym = 34 180 deg rotation - cart. axis [1,1,0] 1246 1247 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 1248 ( -1 0 0 ) ( 0.2500000 ) 1249 ( 0 0 -1 ) ( 0.2500000 ) 1250 1251 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 1252 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1253 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1254 1255 1256 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 1257 1258 cryst. s(35) = ( 0 -1 1 ) 1259 ( 1 -1 0 ) 1260 ( 0 -1 0 ) 1261 1262 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 1263 ( 0.0000000 -1.0000000 0.0000000 ) 1264 ( 1.0000000 0.0000000 0.0000000 ) 1265 1266 1267 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 1268 1269 cryst. s(36) = ( 0 1 -1 ) 1270 ( 0 0 -1 ) 1271 ( 1 0 -1 ) 1272 1273 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 1274 ( 0.0000000 -1.0000000 0.0000000 ) 1275 ( -1.0000000 0.0000000 0.0000000 ) 1276 1277 1278 isym = 37 180 deg rotation - cart. axis [1,-1,0] 1279 1280 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 1281 ( 0 -1 1 ) ( 0.2500000 ) 1282 ( 0 0 1 ) ( 0.2500000 ) 1283 1284 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 1285 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1286 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1287 1288 1289 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 1290 1291 cryst. s(38) = ( 0 0 1 ) 1292 ( 0 1 0 ) 1293 ( 1 0 0 ) 1294 1295 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 1296 ( 0.0000000 0.0000000 1.0000000 ) 1297 ( 0.0000000 1.0000000 0.0000000 ) 1298 1299 1300 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 1301 1302 cryst. s(39) = ( 0 0 -1 ) 1303 ( 1 0 -1 ) 1304 ( 0 1 -1 ) 1305 1306 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 1307 ( 0.0000000 0.0000000 -1.0000000 ) 1308 ( 0.0000000 1.0000000 0.0000000 ) 1309 1310 1311 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 1312 1313 cryst. s(40) = ( -1 1 0 ) 1314 ( -1 0 1 ) 1315 ( -1 0 0 ) 1316 1317 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 1318 ( 0.0000000 0.0000000 1.0000000 ) 1319 ( 0.0000000 -1.0000000 0.0000000 ) 1320 1321 1322 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 1323 1324 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 1325 ( 1 -1 0 ) ( 0.2500000 ) 1326 ( 1 0 0 ) ( 0.2500000 ) 1327 1328 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 1329 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1330 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1331 1332 1333 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 1334 1335 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 1336 ( 0 0 -1 ) ( 0.2500000 ) 1337 ( -1 0 0 ) ( 0.2500000 ) 1338 1339 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 1340 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1341 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1342 1343 1344 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 1345 1346 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 1347 ( 0 0 1 ) ( 0.2500000 ) 1348 ( 0 -1 1 ) ( 0.2500000 ) 1349 1350 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 1351 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 1352 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1353 1354 1355 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 1356 1357 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 1358 ( -1 1 0 ) ( 0.2500000 ) 1359 ( 0 1 -1 ) ( 0.2500000 ) 1360 1361 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 1362 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 1363 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1364 1365 1366 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 1367 1368 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 1369 ( 0 -1 1 ) ( 0.2500000 ) 1370 ( -1 0 1 ) ( 0.2500000 ) 1371 1372 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 1373 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1374 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 1375 1376 1377 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 1378 1379 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 1380 ( 1 0 0 ) ( 0.2500000 ) 1381 ( 1 0 -1 ) ( 0.2500000 ) 1382 1383 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 1384 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1385 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 1386 1387 1388 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 1389 1390 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 1391 ( -1 0 0 ) ( 0.2500000 ) 1392 ( 0 -1 0 ) ( 0.2500000 ) 1393 1394 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 1395 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1396 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 1397 1398 1399 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 1400 1401 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 1402 ( 0 1 -1 ) ( 0.2500000 ) 1403 ( 0 1 0 ) ( 0.2500000 ) 1404 1405 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 1406 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1407 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 1408 1409 iq, i, isym, nog, non_symmorphic 1410 1 1 1 T F 1411 1 2 2 T F 1412 1 3 3 T T 1413 1 4 4 T T 1414 1 5 5 T F 1415 1 6 6 T T 1416 1 7 7 T T 1417 1 8 8 T F 1418 1 9 9 T T 1419 1 10 10 T T 1420 1 11 11 T F 1421 1 12 12 T F 1422 1 13 13 T T 1423 1 14 14 T T 1424 1 15 15 T T 1425 1 16 16 T T 1426 1 17 17 T F 1427 1 18 18 T F 1428 1 19 19 T F 1429 1 20 20 T F 1430 1 21 21 T F 1431 1 22 22 T F 1432 1 23 23 T F 1433 1 24 24 T F 1434 1 25 25 T T 1435 1 26 26 T F 1436 1 27 27 T T 1437 1 28 28 T T 1438 1 29 29 T F 1439 1 30 30 T F 1440 1 31 31 T F 1441 1 32 32 T F 1442 1 33 33 T T 1443 1 34 34 T T 1444 1 35 35 T F 1445 1 36 36 T F 1446 1 37 37 T T 1447 1 38 38 T F 1448 1 39 39 T F 1449 1 40 40 T F 1450 1 41 41 T T 1451 1 42 42 T T 1452 1 43 43 T T 1453 1 44 44 T T 1454 1 45 45 T T 1455 1 46 46 T T 1456 1 47 47 T T 1457 1 48 48 T T 1458 Frequencies of the matrix for the first q in the star (cm^{-1}) 1459 0.00000 0.00000 0.00000 931.99637 931.99637 931.99637 1460 Frequencies of the matrix for the first q in the star (meV) 1461 0.00000 0.00000 0.00000 115.55282 115.55282 115.55282 1462 0.0000000000 0.0000000000 1463 0.0000000000 0.0000000000 1464 0.0000000000 0.0000000000 1465 0.0000000000 0.0000000000 1466 0.0000000000 0.0000000000 1467 0.0000000000 0.0000000000 1468 0.0000000000 0.0000000000 1469 0.0000000000 0.0000000000 1470 0.0000000000 0.0000000000 1471 0.0000000000 0.0000000000 1472 0.0000000000 0.0000000000 1473 0.0000000000 0.0000000000 1474 0.0000000000 0.0000000000 1475 0.0000000000 0.0000000000 1476 0.0000000000 0.0000000000 1477 0.0000000000 0.0000000000 1478 0.0000000000 0.0000000000 1479 0.0000000000 0.0000000000 1480 0.0000000000 0.0000000000 1481 0.0000000000 0.0000000000 1482 0.0000000000 0.0000000000 1483 0.0000000000 0.0000000000 1484 0.0000000000 0.0000000000 1485 0.0000000000 0.0000000000 1486 0.0000000000 0.0000000000 1487 0.0000000000 0.0000000000 1488 0.0000000000 0.0000000000 1489 0.0000000000 0.0000000000 1490 0.0000000000 0.0000000000 1491 0.0000000000 0.0000000000 1492 0.0000000000 0.0000000000 1493 0.0000000000 0.0000000000 1494 0.0000000000 0.0000000000 1495 0.0000000000 0.0000000000 1496 0.0000000000 0.0000000000 1497 0.0000000000 0.0000000000 1498 Frequencies of the matrix for the current q in the star (cm^{-1}) 1499 0.00000 0.00000 0.00000 931.99637 931.99637 931.99637 1500 1501 1502 =================================================================== 1503 irreducible q point # 2 1504 =================================================================== 1505 1506 Symmetries of small group of q: 6 1507 1508 Number of q in the star = 8 1509 List of q in the star: 1510 1 -0.333333333 0.333333333 -0.333333333 1511 2 0.333333333 0.333333333 -0.333333333 1512 3 0.333333333 0.333333333 0.333333333 1513 4 -0.333333333 0.333333333 0.333333333 1514 5 0.333333333 -0.333333333 0.333333333 1515 6 -0.333333333 -0.333333333 -0.333333333 1516 7 0.333333333 -0.333333333 -0.333333333 1517 8 -0.333333333 -0.333333333 0.333333333 1518 Frequencies of the matrix for the current q in the star (cm^-1) 1519 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 1520 Frequencies of the matrix for the current q in the star (cm^-1) 1521 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 1522 Frequencies of the matrix for the current q in the star (cm^-1) 1523 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 1524 Frequencies of the matrix for the current q in the star (cm^-1) 1525 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 1526 Frequencies of the matrix for the current q in the star (cm^-1) 1527 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 1528 Frequencies of the matrix for the current q in the star (cm^-1) 1529 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 1530 Frequencies of the matrix for the current q in the star (cm^-1) 1531 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 1532 Frequencies of the matrix for the current q in the star (cm^-1) 1533 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 1534 1535 q( 2 ) = ( -0.3333333 0.3333333 -0.3333333 ) 1536 s frac. trans. 1537 1538 isym = 1 identity 1539 1540 cryst. s( 1) = ( 1 0 0 ) 1541 ( 0 1 0 ) 1542 ( 0 0 1 ) 1543 1544 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 1545 ( 0.0000000 1.0000000 0.0000000 ) 1546 ( 0.0000000 0.0000000 1.0000000 ) 1547 1548 1549 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 1550 1551 cryst. s( 2) = ( -1 0 0 ) 1552 ( -1 1 0 ) 1553 ( -1 0 1 ) 1554 1555 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 1556 ( 0.0000000 1.0000000 0.0000000 ) 1557 ( 1.0000000 0.0000000 0.0000000 ) 1558 1559 1560 isym = 3 120 deg rotation - cart. axis [-1,1,-1] 1561 1562 cryst. s( 3) = ( -1 1 0 ) 1563 ( -1 0 0 ) 1564 ( -1 0 1 ) 1565 1566 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) 1567 ( -1.0000000 0.0000000 0.0000000 ) 1568 ( 0.0000000 -1.0000000 0.0000000 ) 1569 1570 1571 isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] 1572 1573 cryst. s( 4) = ( 0 1 0 ) 1574 ( 1 0 0 ) 1575 ( 0 0 1 ) 1576 1577 cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) 1578 ( -1.0000000 0.0000000 0.0000000 ) 1579 ( 0.0000000 0.0000000 1.0000000 ) 1580 1581 1582 isym = 5 120 deg rotation - cart. axis [1,-1,1] 1583 1584 cryst. s( 5) = ( 0 -1 0 ) 1585 ( 1 -1 0 ) 1586 ( 0 -1 1 ) 1587 1588 cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 ) 1589 ( 0.0000000 0.0000000 -1.0000000 ) 1590 ( 1.0000000 0.0000000 0.0000000 ) 1591 1592 1593 isym = 6 inv. 180 deg rotation - cart. axis [0,1,1] 1594 1595 cryst. s( 6) = ( 1 -1 0 ) 1596 ( 0 -1 0 ) 1597 ( 0 -1 1 ) 1598 1599 cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) 1600 ( 0.0000000 0.0000000 -1.0000000 ) 1601 ( 0.0000000 -1.0000000 0.0000000 ) 1602 1603 1604 isym = 7 inv. 180 deg rotation - cart. axis [1,0,0] 1605 1606 cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 ) 1607 ( 0 1 0 ) ( 0.2500000 ) 1608 ( -1 1 0 ) ( 0.2500000 ) 1609 1610 cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 1611 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 1612 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 1613 1614 1615 isym = 8 inv. 180 deg rotation - cart. axis [1,0,1] 1616 1617 cryst. s( 8) = ( 1 0 0 ) 1618 ( 0 0 1 ) 1619 ( 0 1 0 ) 1620 1621 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) 1622 ( 0.0000000 1.0000000 0.0000000 ) 1623 ( -1.0000000 0.0000000 0.0000000 ) 1624 1625 1626 isym = 9 90 deg rotation - cart. axis [0,1,0] 1627 1628 cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 ) 1629 ( -1 1 0 ) ( 0.2500000 ) 1630 ( 0 1 0 ) ( 0.2500000 ) 1631 1632 cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 1633 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 1634 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1635 1636 1637 isym = 10 180 deg rotation - cart. axis [-1,0,1] 1638 1639 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 1640 ( 1 -1 0 ) ( 0.2500000 ) 1641 ( 1 0 -1 ) ( 0.2500000 ) 1642 1643 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 1644 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 1645 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1646 1647 1648 isym = 11 180 deg rotation - cart. axis [1,0,1] 1649 1650 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 1651 ( 0 0 -1 ) ( 0.2500000 ) 1652 ( 0 -1 0 ) ( 0.2500000 ) 1653 1654 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 1655 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 1656 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1657 1658 1659 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 1660 1661 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 1662 ( 1 0 -1 ) ( 0.2500000 ) 1663 ( 1 -1 0 ) ( 0.2500000 ) 1664 1665 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 1666 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 1667 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 1668 1669 1670 isym = 13 180 deg rotation - cart. axis [0,1,1] 1671 1672 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 1673 ( 0 1 0 ) ( 0.2500000 ) 1674 ( 0 1 -1 ) ( 0.2500000 ) 1675 1676 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 1677 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 1678 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 1679 1680 1681 isym = 14 180 deg rotation - cart. axis [0,1,-1] 1682 1683 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 1684 ( 0 -1 0 ) ( 0.2500000 ) 1685 ( -1 0 0 ) ( 0.2500000 ) 1686 1687 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 1688 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1689 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 1690 1691 1692 isym = 15 90 deg rotation - cart. axis [-1,0,0] 1693 1694 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 1695 ( -1 0 1 ) ( 0.2500000 ) 1696 ( 0 -1 1 ) ( 0.2500000 ) 1697 1698 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 1699 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 1700 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 1701 1702 1703 isym = 16 90 deg rotation - cart. axis [1,0,0] 1704 1705 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 1706 ( 1 0 -1 ) ( 0.2500000 ) 1707 ( 1 0 0 ) ( 0.2500000 ) 1708 1709 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 1710 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1711 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 1712 1713 1714 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 1715 1716 cryst. s(17) = ( -1 0 1 ) 1717 ( -1 1 0 ) 1718 ( -1 0 0 ) 1719 1720 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 1721 ( 0.0000000 0.0000000 1.0000000 ) 1722 ( 1.0000000 0.0000000 0.0000000 ) 1723 1724 1725 isym = 18 120 deg rotation - cart. axis [-1,1,1] 1726 1727 cryst. s(18) = ( 0 1 0 ) 1728 ( 0 0 1 ) 1729 ( 1 0 0 ) 1730 1731 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 1732 ( 0.0000000 0.0000000 1.0000000 ) 1733 ( -1.0000000 0.0000000 0.0000000 ) 1734 1735 1736 isym = 19 120 deg rotation - cart. axis [1,1,-1] 1737 1738 cryst. s(19) = ( 1 0 -1 ) 1739 ( 0 0 -1 ) 1740 ( 0 1 -1 ) 1741 1742 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 1743 ( 0.0000000 0.0000000 -1.0000000 ) 1744 ( -1.0000000 0.0000000 0.0000000 ) 1745 1746 1747 isym = 20 180 deg rotation - cart. axis [0,0,1] 1748 1749 cryst. s(20) = ( 0 1 -1 ) 1750 ( 1 0 -1 ) 1751 ( 0 0 -1 ) 1752 1753 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 1754 ( 0.0000000 -1.0000000 0.0000000 ) 1755 ( 0.0000000 0.0000000 1.0000000 ) 1756 1757 1758 isym = 21 120 deg rotation - cart. axis [1,1,1] 1759 1760 cryst. s(21) = ( 0 0 -1 ) 1761 ( 0 1 -1 ) 1762 ( 1 0 -1 ) 1763 1764 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 1765 ( 1.0000000 0.0000000 0.0000000 ) 1766 ( 0.0000000 1.0000000 0.0000000 ) 1767 1768 1769 isym = 22 180 deg rotation - cart. axis [0,1,0] 1770 1771 cryst. s(22) = ( -1 0 0 ) 1772 ( -1 0 1 ) 1773 ( -1 1 0 ) 1774 1775 cart. s(22) = ( -1.0000000 0.0000000 0.0000000 ) 1776 ( 0.0000000 1.0000000 0.0000000 ) 1777 ( 0.0000000 0.0000000 -1.0000000 ) 1778 1779 1780 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 1781 1782 cryst. s(23) = ( 0 0 1 ) 1783 ( 1 0 0 ) 1784 ( 0 1 0 ) 1785 1786 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 1787 ( -1.0000000 0.0000000 0.0000000 ) 1788 ( 0.0000000 1.0000000 0.0000000 ) 1789 1790 1791 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 1792 1793 cryst. s(24) = ( 1 -1 0 ) 1794 ( 0 -1 1 ) 1795 ( 0 -1 0 ) 1796 1797 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 1798 ( 1.0000000 0.0000000 0.0000000 ) 1799 ( 0.0000000 -1.0000000 0.0000000 ) 1800 1801 1802 isym = 25 inversion 1803 1804 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 1805 ( 0 -1 0 ) ( 0.2500000 ) 1806 ( 0 0 -1 ) ( 0.2500000 ) 1807 1808 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 1809 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 1810 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1811 1812 1813 isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] 1814 1815 cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 ) 1816 ( -1 0 1 ) ( 0.2500000 ) 1817 ( 0 0 1 ) ( 0.2500000 ) 1818 1819 cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 1820 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 1821 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1822 1823 1824 isym = 27 90 deg rotation - cart. axis [0,-1,0] 1825 1826 cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 ) 1827 ( 0 0 1 ) ( 0.2500000 ) 1828 ( -1 0 1 ) ( 0.2500000 ) 1829 1830 cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 1831 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 1832 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1833 1834 1835 isym = 28 90 deg rotation - cart. axis [0,0,-1] 1836 1837 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 1838 ( 0 1 -1 ) ( 0.2500000 ) 1839 ( -1 1 0 ) ( 0.2500000 ) 1840 1841 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 1842 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1843 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 1844 1845 1846 isym = 29 180 deg rotation - cart. axis [1,0,0] 1847 1848 cryst. s(29) = ( 0 -1 1 ) 1849 ( 0 -1 0 ) 1850 ( 1 -1 0 ) 1851 1852 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 1853 ( 0.0000000 -1.0000000 0.0000000 ) 1854 ( 0.0000000 0.0000000 -1.0000000 ) 1855 1856 1857 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 1858 1859 cryst. s(30) = ( 1 0 -1 ) 1860 ( 0 1 -1 ) 1861 ( 0 0 -1 ) 1862 1863 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 1864 ( 1.0000000 0.0000000 0.0000000 ) 1865 ( 0.0000000 0.0000000 1.0000000 ) 1866 1867 1868 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 1869 1870 cryst. s(31) = ( 0 -1 0 ) 1871 ( 0 -1 1 ) 1872 ( 1 -1 0 ) 1873 1874 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 1875 ( 1.0000000 0.0000000 0.0000000 ) 1876 ( 0.0000000 0.0000000 -1.0000000 ) 1877 1878 1879 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 1880 1881 cryst. s(32) = ( -1 0 1 ) 1882 ( -1 0 0 ) 1883 ( -1 1 0 ) 1884 1885 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 1886 ( -1.0000000 0.0000000 0.0000000 ) 1887 ( 0.0000000 0.0000000 -1.0000000 ) 1888 1889 1890 isym = 33 90 deg rotation - cart. axis [0,0,1] 1891 1892 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 1893 ( 1 0 0 ) ( 0.2500000 ) 1894 ( 1 -1 0 ) ( 0.2500000 ) 1895 1896 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 1897 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1898 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 1899 1900 1901 isym = 34 180 deg rotation - cart. axis [1,1,0] 1902 1903 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 1904 ( -1 0 0 ) ( 0.2500000 ) 1905 ( 0 0 -1 ) ( 0.2500000 ) 1906 1907 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 1908 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1909 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1910 1911 1912 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 1913 1914 cryst. s(35) = ( 0 -1 1 ) 1915 ( 1 -1 0 ) 1916 ( 0 -1 0 ) 1917 1918 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 1919 ( 0.0000000 -1.0000000 0.0000000 ) 1920 ( 1.0000000 0.0000000 0.0000000 ) 1921 1922 1923 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 1924 1925 cryst. s(36) = ( 0 1 -1 ) 1926 ( 0 0 -1 ) 1927 ( 1 0 -1 ) 1928 1929 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 1930 ( 0.0000000 -1.0000000 0.0000000 ) 1931 ( -1.0000000 0.0000000 0.0000000 ) 1932 1933 1934 isym = 37 180 deg rotation - cart. axis [1,-1,0] 1935 1936 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 1937 ( 0 -1 1 ) ( 0.2500000 ) 1938 ( 0 0 1 ) ( 0.2500000 ) 1939 1940 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 1941 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1942 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1943 1944 1945 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 1946 1947 cryst. s(38) = ( 0 0 1 ) 1948 ( 0 1 0 ) 1949 ( 1 0 0 ) 1950 1951 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 1952 ( 0.0000000 0.0000000 1.0000000 ) 1953 ( 0.0000000 1.0000000 0.0000000 ) 1954 1955 1956 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 1957 1958 cryst. s(39) = ( 0 0 -1 ) 1959 ( 1 0 -1 ) 1960 ( 0 1 -1 ) 1961 1962 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 1963 ( 0.0000000 0.0000000 -1.0000000 ) 1964 ( 0.0000000 1.0000000 0.0000000 ) 1965 1966 1967 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 1968 1969 cryst. s(40) = ( -1 1 0 ) 1970 ( -1 0 1 ) 1971 ( -1 0 0 ) 1972 1973 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 1974 ( 0.0000000 0.0000000 1.0000000 ) 1975 ( 0.0000000 -1.0000000 0.0000000 ) 1976 1977 1978 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 1979 1980 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 1981 ( 1 -1 0 ) ( 0.2500000 ) 1982 ( 1 0 0 ) ( 0.2500000 ) 1983 1984 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 1985 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1986 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1987 1988 1989 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 1990 1991 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 1992 ( 0 0 -1 ) ( 0.2500000 ) 1993 ( -1 0 0 ) ( 0.2500000 ) 1994 1995 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 1996 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 1997 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 1998 1999 2000 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 2001 2002 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 2003 ( 0 0 1 ) ( 0.2500000 ) 2004 ( 0 -1 1 ) ( 0.2500000 ) 2005 2006 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 2007 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2008 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2009 2010 2011 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 2012 2013 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 2014 ( -1 1 0 ) ( 0.2500000 ) 2015 ( 0 1 -1 ) ( 0.2500000 ) 2016 2017 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 2018 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2019 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2020 2021 2022 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 2023 2024 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 2025 ( 0 -1 1 ) ( 0.2500000 ) 2026 ( -1 0 1 ) ( 0.2500000 ) 2027 2028 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 2029 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2030 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2031 2032 2033 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 2034 2035 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 2036 ( 1 0 0 ) ( 0.2500000 ) 2037 ( 1 0 -1 ) ( 0.2500000 ) 2038 2039 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 2040 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2041 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2042 2043 2044 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 2045 2046 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 2047 ( -1 0 0 ) ( 0.2500000 ) 2048 ( 0 -1 0 ) ( 0.2500000 ) 2049 2050 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 2051 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2052 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2053 2054 2055 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 2056 2057 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 2058 ( 0 1 -1 ) ( 0.2500000 ) 2059 ( 0 1 0 ) ( 0.2500000 ) 2060 2061 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 2062 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2063 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2064 2065 iq, i, isym, nog, non_symmorphic 2066 1 1 1 T F 2067 1 2 2 T F 2068 1 3 3 T F 2069 1 4 4 T F 2070 1 5 5 T F 2071 1 6 6 T F 2072 Frequencies of the matrix for the first q in the star (cm^{-1}) 2073 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 2074 Frequencies of the matrix for the first q in the star (meV) 2075 61.60143 61.60143 109.66160 139.04879 139.04879 155.07305 2076 0.0000000000 0.0000000000 2077 0.0000000000 0.0000000000 2078 0.0000000000 0.0000000000 2079 0.0000000000 0.0000000000 2080 0.0000000000 0.0000000000 2081 0.0000000000 0.0000000000 2082 0.0000000000 0.0000000000 2083 0.0000000000 0.0000000000 2084 0.0000000000 0.0000000000 2085 0.0000000000 0.0000000000 2086 0.0000000000 0.0000000000 2087 0.0000000000 0.0000000000 2088 0.0000000000 0.0000000000 2089 0.0000000000 0.0000000000 2090 0.0000000000 0.0000000000 2091 0.0000000000 0.0000000000 2092 0.0000000000 0.0000000000 2093 0.0000000000 0.0000000000 2094 0.0000000000 0.0000000000 2095 0.0000000000 0.0000000000 2096 0.0000000000 0.0000000000 2097 0.0000000000 0.0000000000 2098 0.0000000000 0.0000000000 2099 0.0000000000 0.0000000000 2100 0.0000000000 0.0000000000 2101 0.0000000000 0.0000000000 2102 0.0000000000 0.0000000000 2103 0.0000000000 0.0000000000 2104 0.0000000000 0.0000000000 2105 0.0000000000 0.0000000000 2106 0.0000000000 0.0000000000 2107 0.0000000000 0.0000000000 2108 0.0000000000 0.0000000000 2109 0.0000000000 0.0000000000 2110 0.0000000000 0.0000000000 2111 0.0000000000 0.0000000000 2112 Frequencies of the matrix for the current q in the star (cm^{-1}) 2113 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 2114 q( 3 ) = ( 0.3333333 0.3333333 -0.3333333 ) 2115 s frac. trans. 2116 2117 isym = 1 identity 2118 2119 cryst. s( 1) = ( 1 0 0 ) 2120 ( 0 1 0 ) 2121 ( 0 0 1 ) 2122 2123 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 2124 ( 0.0000000 1.0000000 0.0000000 ) 2125 ( 0.0000000 0.0000000 1.0000000 ) 2126 2127 2128 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 2129 2130 cryst. s( 2) = ( -1 0 0 ) 2131 ( -1 1 0 ) 2132 ( -1 0 1 ) 2133 2134 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 2135 ( 0.0000000 1.0000000 0.0000000 ) 2136 ( 1.0000000 0.0000000 0.0000000 ) 2137 2138 2139 isym = 3 120 deg rotation - cart. axis [-1,1,-1] 2140 2141 cryst. s( 3) = ( -1 1 0 ) 2142 ( -1 0 0 ) 2143 ( -1 0 1 ) 2144 2145 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) 2146 ( -1.0000000 0.0000000 0.0000000 ) 2147 ( 0.0000000 -1.0000000 0.0000000 ) 2148 2149 2150 isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] 2151 2152 cryst. s( 4) = ( 0 1 0 ) 2153 ( 1 0 0 ) 2154 ( 0 0 1 ) 2155 2156 cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) 2157 ( -1.0000000 0.0000000 0.0000000 ) 2158 ( 0.0000000 0.0000000 1.0000000 ) 2159 2160 2161 isym = 5 120 deg rotation - cart. axis [1,-1,1] 2162 2163 cryst. s( 5) = ( 0 -1 0 ) 2164 ( 1 -1 0 ) 2165 ( 0 -1 1 ) 2166 2167 cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 ) 2168 ( 0.0000000 0.0000000 -1.0000000 ) 2169 ( 1.0000000 0.0000000 0.0000000 ) 2170 2171 2172 isym = 6 inv. 180 deg rotation - cart. axis [0,1,1] 2173 2174 cryst. s( 6) = ( 1 -1 0 ) 2175 ( 0 -1 0 ) 2176 ( 0 -1 1 ) 2177 2178 cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) 2179 ( 0.0000000 0.0000000 -1.0000000 ) 2180 ( 0.0000000 -1.0000000 0.0000000 ) 2181 2182 2183 isym = 7 inv. 180 deg rotation - cart. axis [1,0,0] 2184 2185 cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 ) 2186 ( 0 1 0 ) ( 0.2500000 ) 2187 ( -1 1 0 ) ( 0.2500000 ) 2188 2189 cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2190 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2191 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2192 2193 2194 isym = 8 inv. 180 deg rotation - cart. axis [1,0,1] 2195 2196 cryst. s( 8) = ( 1 0 0 ) 2197 ( 0 0 1 ) 2198 ( 0 1 0 ) 2199 2200 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) 2201 ( 0.0000000 1.0000000 0.0000000 ) 2202 ( -1.0000000 0.0000000 0.0000000 ) 2203 2204 2205 isym = 9 90 deg rotation - cart. axis [0,1,0] 2206 2207 cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 ) 2208 ( -1 1 0 ) ( 0.2500000 ) 2209 ( 0 1 0 ) ( 0.2500000 ) 2210 2211 cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 2212 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2213 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2214 2215 2216 isym = 10 180 deg rotation - cart. axis [-1,0,1] 2217 2218 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 2219 ( 1 -1 0 ) ( 0.2500000 ) 2220 ( 1 0 -1 ) ( 0.2500000 ) 2221 2222 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 2223 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2224 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2225 2226 2227 isym = 11 180 deg rotation - cart. axis [1,0,1] 2228 2229 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 2230 ( 0 0 -1 ) ( 0.2500000 ) 2231 ( 0 -1 0 ) ( 0.2500000 ) 2232 2233 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 2234 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2235 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2236 2237 2238 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 2239 2240 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 2241 ( 1 0 -1 ) ( 0.2500000 ) 2242 ( 1 -1 0 ) ( 0.2500000 ) 2243 2244 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2245 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2246 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2247 2248 2249 isym = 13 180 deg rotation - cart. axis [0,1,1] 2250 2251 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 2252 ( 0 1 0 ) ( 0.2500000 ) 2253 ( 0 1 -1 ) ( 0.2500000 ) 2254 2255 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2256 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2257 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2258 2259 2260 isym = 14 180 deg rotation - cart. axis [0,1,-1] 2261 2262 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 2263 ( 0 -1 0 ) ( 0.2500000 ) 2264 ( -1 0 0 ) ( 0.2500000 ) 2265 2266 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2267 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 2268 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2269 2270 2271 isym = 15 90 deg rotation - cart. axis [-1,0,0] 2272 2273 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 2274 ( -1 0 1 ) ( 0.2500000 ) 2275 ( 0 -1 1 ) ( 0.2500000 ) 2276 2277 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2278 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2279 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2280 2281 2282 isym = 16 90 deg rotation - cart. axis [1,0,0] 2283 2284 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 2285 ( 1 0 -1 ) ( 0.2500000 ) 2286 ( 1 0 0 ) ( 0.2500000 ) 2287 2288 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2289 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 2290 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2291 2292 2293 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 2294 2295 cryst. s(17) = ( -1 0 1 ) 2296 ( -1 1 0 ) 2297 ( -1 0 0 ) 2298 2299 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 2300 ( 0.0000000 0.0000000 1.0000000 ) 2301 ( 1.0000000 0.0000000 0.0000000 ) 2302 2303 2304 isym = 18 120 deg rotation - cart. axis [-1,1,1] 2305 2306 cryst. s(18) = ( 0 1 0 ) 2307 ( 0 0 1 ) 2308 ( 1 0 0 ) 2309 2310 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 2311 ( 0.0000000 0.0000000 1.0000000 ) 2312 ( -1.0000000 0.0000000 0.0000000 ) 2313 2314 2315 isym = 19 120 deg rotation - cart. axis [1,1,-1] 2316 2317 cryst. s(19) = ( 1 0 -1 ) 2318 ( 0 0 -1 ) 2319 ( 0 1 -1 ) 2320 2321 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 2322 ( 0.0000000 0.0000000 -1.0000000 ) 2323 ( -1.0000000 0.0000000 0.0000000 ) 2324 2325 2326 isym = 20 180 deg rotation - cart. axis [0,0,1] 2327 2328 cryst. s(20) = ( 0 1 -1 ) 2329 ( 1 0 -1 ) 2330 ( 0 0 -1 ) 2331 2332 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 2333 ( 0.0000000 -1.0000000 0.0000000 ) 2334 ( 0.0000000 0.0000000 1.0000000 ) 2335 2336 2337 isym = 21 120 deg rotation - cart. axis [1,1,1] 2338 2339 cryst. s(21) = ( 0 0 -1 ) 2340 ( 0 1 -1 ) 2341 ( 1 0 -1 ) 2342 2343 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 2344 ( 1.0000000 0.0000000 0.0000000 ) 2345 ( 0.0000000 1.0000000 0.0000000 ) 2346 2347 2348 isym = 22 180 deg rotation - cart. axis [0,1,0] 2349 2350 cryst. s(22) = ( -1 0 0 ) 2351 ( -1 0 1 ) 2352 ( -1 1 0 ) 2353 2354 cart. s(22) = ( -1.0000000 0.0000000 0.0000000 ) 2355 ( 0.0000000 1.0000000 0.0000000 ) 2356 ( 0.0000000 0.0000000 -1.0000000 ) 2357 2358 2359 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 2360 2361 cryst. s(23) = ( 0 0 1 ) 2362 ( 1 0 0 ) 2363 ( 0 1 0 ) 2364 2365 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 2366 ( -1.0000000 0.0000000 0.0000000 ) 2367 ( 0.0000000 1.0000000 0.0000000 ) 2368 2369 2370 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 2371 2372 cryst. s(24) = ( 1 -1 0 ) 2373 ( 0 -1 1 ) 2374 ( 0 -1 0 ) 2375 2376 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 2377 ( 1.0000000 0.0000000 0.0000000 ) 2378 ( 0.0000000 -1.0000000 0.0000000 ) 2379 2380 2381 isym = 25 inversion 2382 2383 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 2384 ( 0 -1 0 ) ( 0.2500000 ) 2385 ( 0 0 -1 ) ( 0.2500000 ) 2386 2387 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2388 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2389 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 2390 2391 2392 isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] 2393 2394 cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 ) 2395 ( -1 0 1 ) ( 0.2500000 ) 2396 ( 0 0 1 ) ( 0.2500000 ) 2397 2398 cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2399 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2400 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 2401 2402 2403 isym = 27 90 deg rotation - cart. axis [0,-1,0] 2404 2405 cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 ) 2406 ( 0 0 1 ) ( 0.2500000 ) 2407 ( -1 0 1 ) ( 0.2500000 ) 2408 2409 cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 2410 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2411 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2412 2413 2414 isym = 28 90 deg rotation - cart. axis [0,0,-1] 2415 2416 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 2417 ( 0 1 -1 ) ( 0.2500000 ) 2418 ( -1 1 0 ) ( 0.2500000 ) 2419 2420 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 2421 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2422 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2423 2424 2425 isym = 29 180 deg rotation - cart. axis [1,0,0] 2426 2427 cryst. s(29) = ( 0 -1 1 ) 2428 ( 0 -1 0 ) 2429 ( 1 -1 0 ) 2430 2431 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 2432 ( 0.0000000 -1.0000000 0.0000000 ) 2433 ( 0.0000000 0.0000000 -1.0000000 ) 2434 2435 2436 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 2437 2438 cryst. s(30) = ( 1 0 -1 ) 2439 ( 0 1 -1 ) 2440 ( 0 0 -1 ) 2441 2442 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 2443 ( 1.0000000 0.0000000 0.0000000 ) 2444 ( 0.0000000 0.0000000 1.0000000 ) 2445 2446 2447 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 2448 2449 cryst. s(31) = ( 0 -1 0 ) 2450 ( 0 -1 1 ) 2451 ( 1 -1 0 ) 2452 2453 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 2454 ( 1.0000000 0.0000000 0.0000000 ) 2455 ( 0.0000000 0.0000000 -1.0000000 ) 2456 2457 2458 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 2459 2460 cryst. s(32) = ( -1 0 1 ) 2461 ( -1 0 0 ) 2462 ( -1 1 0 ) 2463 2464 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 2465 ( -1.0000000 0.0000000 0.0000000 ) 2466 ( 0.0000000 0.0000000 -1.0000000 ) 2467 2468 2469 isym = 33 90 deg rotation - cart. axis [0,0,1] 2470 2471 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 2472 ( 1 0 0 ) ( 0.2500000 ) 2473 ( 1 -1 0 ) ( 0.2500000 ) 2474 2475 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 2476 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2477 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2478 2479 2480 isym = 34 180 deg rotation - cart. axis [1,1,0] 2481 2482 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 2483 ( -1 0 0 ) ( 0.2500000 ) 2484 ( 0 0 -1 ) ( 0.2500000 ) 2485 2486 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 2487 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2488 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 2489 2490 2491 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 2492 2493 cryst. s(35) = ( 0 -1 1 ) 2494 ( 1 -1 0 ) 2495 ( 0 -1 0 ) 2496 2497 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 2498 ( 0.0000000 -1.0000000 0.0000000 ) 2499 ( 1.0000000 0.0000000 0.0000000 ) 2500 2501 2502 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 2503 2504 cryst. s(36) = ( 0 1 -1 ) 2505 ( 0 0 -1 ) 2506 ( 1 0 -1 ) 2507 2508 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 2509 ( 0.0000000 -1.0000000 0.0000000 ) 2510 ( -1.0000000 0.0000000 0.0000000 ) 2511 2512 2513 isym = 37 180 deg rotation - cart. axis [1,-1,0] 2514 2515 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 2516 ( 0 -1 1 ) ( 0.2500000 ) 2517 ( 0 0 1 ) ( 0.2500000 ) 2518 2519 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 2520 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2521 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 2522 2523 2524 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 2525 2526 cryst. s(38) = ( 0 0 1 ) 2527 ( 0 1 0 ) 2528 ( 1 0 0 ) 2529 2530 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 2531 ( 0.0000000 0.0000000 1.0000000 ) 2532 ( 0.0000000 1.0000000 0.0000000 ) 2533 2534 2535 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 2536 2537 cryst. s(39) = ( 0 0 -1 ) 2538 ( 1 0 -1 ) 2539 ( 0 1 -1 ) 2540 2541 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 2542 ( 0.0000000 0.0000000 -1.0000000 ) 2543 ( 0.0000000 1.0000000 0.0000000 ) 2544 2545 2546 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 2547 2548 cryst. s(40) = ( -1 1 0 ) 2549 ( -1 0 1 ) 2550 ( -1 0 0 ) 2551 2552 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 2553 ( 0.0000000 0.0000000 1.0000000 ) 2554 ( 0.0000000 -1.0000000 0.0000000 ) 2555 2556 2557 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 2558 2559 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 2560 ( 1 -1 0 ) ( 0.2500000 ) 2561 ( 1 0 0 ) ( 0.2500000 ) 2562 2563 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 2564 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 2565 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2566 2567 2568 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 2569 2570 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 2571 ( 0 0 -1 ) ( 0.2500000 ) 2572 ( -1 0 0 ) ( 0.2500000 ) 2573 2574 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 2575 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 2576 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2577 2578 2579 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 2580 2581 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 2582 ( 0 0 1 ) ( 0.2500000 ) 2583 ( 0 -1 1 ) ( 0.2500000 ) 2584 2585 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 2586 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2587 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2588 2589 2590 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 2591 2592 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 2593 ( -1 1 0 ) ( 0.2500000 ) 2594 ( 0 1 -1 ) ( 0.2500000 ) 2595 2596 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 2597 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2598 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2599 2600 2601 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 2602 2603 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 2604 ( 0 -1 1 ) ( 0.2500000 ) 2605 ( -1 0 1 ) ( 0.2500000 ) 2606 2607 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 2608 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2609 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2610 2611 2612 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 2613 2614 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 2615 ( 1 0 0 ) ( 0.2500000 ) 2616 ( 1 0 -1 ) ( 0.2500000 ) 2617 2618 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 2619 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2620 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2621 2622 2623 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 2624 2625 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 2626 ( -1 0 0 ) ( 0.2500000 ) 2627 ( 0 -1 0 ) ( 0.2500000 ) 2628 2629 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 2630 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2631 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2632 2633 2634 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 2635 2636 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 2637 ( 0 1 -1 ) ( 0.2500000 ) 2638 ( 0 1 0 ) ( 0.2500000 ) 2639 2640 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 2641 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2642 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2643 2644 iq, i, isym, nog, non_symmorphic 2645 2 1 7 T T 2646 2 2 14 T T 2647 2 3 27 T T 2648 2 4 28 T T 2649 2 5 42 T T 2650 2 6 45 T T 2651 Frequencies of the matrix for the first q in the star (cm^{-1}) 2652 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 2653 Frequencies of the matrix for the first q in the star (meV) 2654 61.60143 61.60143 109.66160 139.04879 139.04879 155.07305 2655 0.0000000000 0.0000000000 2656 0.0000000000 0.0000000000 2657 0.0000000000 0.0000000000 2658 0.0000000000 0.0000000000 2659 0.0000000000 0.0000000000 2660 0.0000000000 -0.0000000000 2661 0.0000000000 0.0000000000 2662 0.0000000000 0.0000000000 2663 0.0000000000 0.0000000000 2664 0.0000000000 0.0000000000 2665 0.0000000000 0.0000000000 2666 0.0000000000 -0.0000000000 2667 0.0000000000 0.0000000000 2668 0.0000000000 0.0000000000 2669 0.0000000000 0.0000000000 2670 0.0000000000 -0.0000000000 2671 0.0000000000 -0.0000000000 2672 0.0000000000 0.0000000000 2673 0.0000000000 0.0000000000 2674 0.0000000000 0.0000000000 2675 -0.0000000000 -0.0000000000 2676 0.0000000000 0.0000000000 2677 0.0000000000 0.0000000000 2678 0.0000000000 0.0000000000 2679 0.0000000000 0.0000000000 2680 0.0000000000 0.0000000000 2681 -0.0000000000 -0.0000000000 2682 0.0000000000 0.0000000000 2683 0.0000000000 0.0000000000 2684 0.0000000000 0.0000000000 2685 -0.0000000000 -0.0000000000 2686 -0.0000000000 -0.0000000000 2687 0.0000000000 0.0000000000 2688 0.0000000000 0.0000000000 2689 0.0000000000 0.0000000000 2690 0.0000000000 0.0000000000 2691 Frequencies of the matrix for the current q in the star (cm^{-1}) 2692 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 2693 q( 4 ) = ( 0.3333333 0.3333333 0.3333333 ) 2694 s frac. trans. 2695 2696 isym = 1 identity 2697 2698 cryst. s( 1) = ( 1 0 0 ) 2699 ( 0 1 0 ) 2700 ( 0 0 1 ) 2701 2702 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 2703 ( 0.0000000 1.0000000 0.0000000 ) 2704 ( 0.0000000 0.0000000 1.0000000 ) 2705 2706 2707 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 2708 2709 cryst. s( 2) = ( -1 0 0 ) 2710 ( -1 1 0 ) 2711 ( -1 0 1 ) 2712 2713 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 2714 ( 0.0000000 1.0000000 0.0000000 ) 2715 ( 1.0000000 0.0000000 0.0000000 ) 2716 2717 2718 isym = 3 120 deg rotation - cart. axis [-1,1,-1] 2719 2720 cryst. s( 3) = ( -1 1 0 ) 2721 ( -1 0 0 ) 2722 ( -1 0 1 ) 2723 2724 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) 2725 ( -1.0000000 0.0000000 0.0000000 ) 2726 ( 0.0000000 -1.0000000 0.0000000 ) 2727 2728 2729 isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] 2730 2731 cryst. s( 4) = ( 0 1 0 ) 2732 ( 1 0 0 ) 2733 ( 0 0 1 ) 2734 2735 cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) 2736 ( -1.0000000 0.0000000 0.0000000 ) 2737 ( 0.0000000 0.0000000 1.0000000 ) 2738 2739 2740 isym = 5 120 deg rotation - cart. axis [1,-1,1] 2741 2742 cryst. s( 5) = ( 0 -1 0 ) 2743 ( 1 -1 0 ) 2744 ( 0 -1 1 ) 2745 2746 cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 ) 2747 ( 0.0000000 0.0000000 -1.0000000 ) 2748 ( 1.0000000 0.0000000 0.0000000 ) 2749 2750 2751 isym = 6 inv. 180 deg rotation - cart. axis [0,1,1] 2752 2753 cryst. s( 6) = ( 1 -1 0 ) 2754 ( 0 -1 0 ) 2755 ( 0 -1 1 ) 2756 2757 cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) 2758 ( 0.0000000 0.0000000 -1.0000000 ) 2759 ( 0.0000000 -1.0000000 0.0000000 ) 2760 2761 2762 isym = 7 inv. 180 deg rotation - cart. axis [1,0,0] 2763 2764 cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 ) 2765 ( 0 1 0 ) ( 0.2500000 ) 2766 ( -1 1 0 ) ( 0.2500000 ) 2767 2768 cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2769 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2770 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2771 2772 2773 isym = 8 inv. 180 deg rotation - cart. axis [1,0,1] 2774 2775 cryst. s( 8) = ( 1 0 0 ) 2776 ( 0 0 1 ) 2777 ( 0 1 0 ) 2778 2779 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) 2780 ( 0.0000000 1.0000000 0.0000000 ) 2781 ( -1.0000000 0.0000000 0.0000000 ) 2782 2783 2784 isym = 9 90 deg rotation - cart. axis [0,1,0] 2785 2786 cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 ) 2787 ( -1 1 0 ) ( 0.2500000 ) 2788 ( 0 1 0 ) ( 0.2500000 ) 2789 2790 cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 2791 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2792 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2793 2794 2795 isym = 10 180 deg rotation - cart. axis [-1,0,1] 2796 2797 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 2798 ( 1 -1 0 ) ( 0.2500000 ) 2799 ( 1 0 -1 ) ( 0.2500000 ) 2800 2801 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 2802 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2803 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2804 2805 2806 isym = 11 180 deg rotation - cart. axis [1,0,1] 2807 2808 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 2809 ( 0 0 -1 ) ( 0.2500000 ) 2810 ( 0 -1 0 ) ( 0.2500000 ) 2811 2812 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 2813 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2814 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2815 2816 2817 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 2818 2819 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 2820 ( 1 0 -1 ) ( 0.2500000 ) 2821 ( 1 -1 0 ) ( 0.2500000 ) 2822 2823 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2824 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2825 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2826 2827 2828 isym = 13 180 deg rotation - cart. axis [0,1,1] 2829 2830 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 2831 ( 0 1 0 ) ( 0.2500000 ) 2832 ( 0 1 -1 ) ( 0.2500000 ) 2833 2834 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2835 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2836 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2837 2838 2839 isym = 14 180 deg rotation - cart. axis [0,1,-1] 2840 2841 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 2842 ( 0 -1 0 ) ( 0.2500000 ) 2843 ( -1 0 0 ) ( 0.2500000 ) 2844 2845 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2846 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 2847 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2848 2849 2850 isym = 15 90 deg rotation - cart. axis [-1,0,0] 2851 2852 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 2853 ( -1 0 1 ) ( 0.2500000 ) 2854 ( 0 -1 1 ) ( 0.2500000 ) 2855 2856 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2857 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 2858 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2859 2860 2861 isym = 16 90 deg rotation - cart. axis [1,0,0] 2862 2863 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 2864 ( 1 0 -1 ) ( 0.2500000 ) 2865 ( 1 0 0 ) ( 0.2500000 ) 2866 2867 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2868 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 2869 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2870 2871 2872 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 2873 2874 cryst. s(17) = ( -1 0 1 ) 2875 ( -1 1 0 ) 2876 ( -1 0 0 ) 2877 2878 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 2879 ( 0.0000000 0.0000000 1.0000000 ) 2880 ( 1.0000000 0.0000000 0.0000000 ) 2881 2882 2883 isym = 18 120 deg rotation - cart. axis [-1,1,1] 2884 2885 cryst. s(18) = ( 0 1 0 ) 2886 ( 0 0 1 ) 2887 ( 1 0 0 ) 2888 2889 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 2890 ( 0.0000000 0.0000000 1.0000000 ) 2891 ( -1.0000000 0.0000000 0.0000000 ) 2892 2893 2894 isym = 19 120 deg rotation - cart. axis [1,1,-1] 2895 2896 cryst. s(19) = ( 1 0 -1 ) 2897 ( 0 0 -1 ) 2898 ( 0 1 -1 ) 2899 2900 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 2901 ( 0.0000000 0.0000000 -1.0000000 ) 2902 ( -1.0000000 0.0000000 0.0000000 ) 2903 2904 2905 isym = 20 180 deg rotation - cart. axis [0,0,1] 2906 2907 cryst. s(20) = ( 0 1 -1 ) 2908 ( 1 0 -1 ) 2909 ( 0 0 -1 ) 2910 2911 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 2912 ( 0.0000000 -1.0000000 0.0000000 ) 2913 ( 0.0000000 0.0000000 1.0000000 ) 2914 2915 2916 isym = 21 120 deg rotation - cart. axis [1,1,1] 2917 2918 cryst. s(21) = ( 0 0 -1 ) 2919 ( 0 1 -1 ) 2920 ( 1 0 -1 ) 2921 2922 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 2923 ( 1.0000000 0.0000000 0.0000000 ) 2924 ( 0.0000000 1.0000000 0.0000000 ) 2925 2926 2927 isym = 22 180 deg rotation - cart. axis [0,1,0] 2928 2929 cryst. s(22) = ( -1 0 0 ) 2930 ( -1 0 1 ) 2931 ( -1 1 0 ) 2932 2933 cart. s(22) = ( -1.0000000 0.0000000 0.0000000 ) 2934 ( 0.0000000 1.0000000 0.0000000 ) 2935 ( 0.0000000 0.0000000 -1.0000000 ) 2936 2937 2938 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 2939 2940 cryst. s(23) = ( 0 0 1 ) 2941 ( 1 0 0 ) 2942 ( 0 1 0 ) 2943 2944 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 2945 ( -1.0000000 0.0000000 0.0000000 ) 2946 ( 0.0000000 1.0000000 0.0000000 ) 2947 2948 2949 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 2950 2951 cryst. s(24) = ( 1 -1 0 ) 2952 ( 0 -1 1 ) 2953 ( 0 -1 0 ) 2954 2955 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 2956 ( 1.0000000 0.0000000 0.0000000 ) 2957 ( 0.0000000 -1.0000000 0.0000000 ) 2958 2959 2960 isym = 25 inversion 2961 2962 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 2963 ( 0 -1 0 ) ( 0.2500000 ) 2964 ( 0 0 -1 ) ( 0.2500000 ) 2965 2966 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2967 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 2968 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 2969 2970 2971 isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] 2972 2973 cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 ) 2974 ( -1 0 1 ) ( 0.2500000 ) 2975 ( 0 0 1 ) ( 0.2500000 ) 2976 2977 cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 2978 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2979 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 2980 2981 2982 isym = 27 90 deg rotation - cart. axis [0,-1,0] 2983 2984 cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 ) 2985 ( 0 0 1 ) ( 0.2500000 ) 2986 ( -1 0 1 ) ( 0.2500000 ) 2987 2988 cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 2989 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 2990 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 2991 2992 2993 isym = 28 90 deg rotation - cart. axis [0,0,-1] 2994 2995 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 2996 ( 0 1 -1 ) ( 0.2500000 ) 2997 ( -1 1 0 ) ( 0.2500000 ) 2998 2999 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 3000 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3001 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3002 3003 3004 isym = 29 180 deg rotation - cart. axis [1,0,0] 3005 3006 cryst. s(29) = ( 0 -1 1 ) 3007 ( 0 -1 0 ) 3008 ( 1 -1 0 ) 3009 3010 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 3011 ( 0.0000000 -1.0000000 0.0000000 ) 3012 ( 0.0000000 0.0000000 -1.0000000 ) 3013 3014 3015 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 3016 3017 cryst. s(30) = ( 1 0 -1 ) 3018 ( 0 1 -1 ) 3019 ( 0 0 -1 ) 3020 3021 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 3022 ( 1.0000000 0.0000000 0.0000000 ) 3023 ( 0.0000000 0.0000000 1.0000000 ) 3024 3025 3026 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 3027 3028 cryst. s(31) = ( 0 -1 0 ) 3029 ( 0 -1 1 ) 3030 ( 1 -1 0 ) 3031 3032 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 3033 ( 1.0000000 0.0000000 0.0000000 ) 3034 ( 0.0000000 0.0000000 -1.0000000 ) 3035 3036 3037 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 3038 3039 cryst. s(32) = ( -1 0 1 ) 3040 ( -1 0 0 ) 3041 ( -1 1 0 ) 3042 3043 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 3044 ( -1.0000000 0.0000000 0.0000000 ) 3045 ( 0.0000000 0.0000000 -1.0000000 ) 3046 3047 3048 isym = 33 90 deg rotation - cart. axis [0,0,1] 3049 3050 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 3051 ( 1 0 0 ) ( 0.2500000 ) 3052 ( 1 -1 0 ) ( 0.2500000 ) 3053 3054 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 3055 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3056 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3057 3058 3059 isym = 34 180 deg rotation - cart. axis [1,1,0] 3060 3061 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 3062 ( -1 0 0 ) ( 0.2500000 ) 3063 ( 0 0 -1 ) ( 0.2500000 ) 3064 3065 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 3066 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3067 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 3068 3069 3070 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 3071 3072 cryst. s(35) = ( 0 -1 1 ) 3073 ( 1 -1 0 ) 3074 ( 0 -1 0 ) 3075 3076 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 3077 ( 0.0000000 -1.0000000 0.0000000 ) 3078 ( 1.0000000 0.0000000 0.0000000 ) 3079 3080 3081 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 3082 3083 cryst. s(36) = ( 0 1 -1 ) 3084 ( 0 0 -1 ) 3085 ( 1 0 -1 ) 3086 3087 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 3088 ( 0.0000000 -1.0000000 0.0000000 ) 3089 ( -1.0000000 0.0000000 0.0000000 ) 3090 3091 3092 isym = 37 180 deg rotation - cart. axis [1,-1,0] 3093 3094 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 3095 ( 0 -1 1 ) ( 0.2500000 ) 3096 ( 0 0 1 ) ( 0.2500000 ) 3097 3098 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 3099 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3100 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 3101 3102 3103 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 3104 3105 cryst. s(38) = ( 0 0 1 ) 3106 ( 0 1 0 ) 3107 ( 1 0 0 ) 3108 3109 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 3110 ( 0.0000000 0.0000000 1.0000000 ) 3111 ( 0.0000000 1.0000000 0.0000000 ) 3112 3113 3114 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 3115 3116 cryst. s(39) = ( 0 0 -1 ) 3117 ( 1 0 -1 ) 3118 ( 0 1 -1 ) 3119 3120 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 3121 ( 0.0000000 0.0000000 -1.0000000 ) 3122 ( 0.0000000 1.0000000 0.0000000 ) 3123 3124 3125 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 3126 3127 cryst. s(40) = ( -1 1 0 ) 3128 ( -1 0 1 ) 3129 ( -1 0 0 ) 3130 3131 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 3132 ( 0.0000000 0.0000000 1.0000000 ) 3133 ( 0.0000000 -1.0000000 0.0000000 ) 3134 3135 3136 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 3137 3138 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 3139 ( 1 -1 0 ) ( 0.2500000 ) 3140 ( 1 0 0 ) ( 0.2500000 ) 3141 3142 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 3143 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 3144 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3145 3146 3147 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 3148 3149 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 3150 ( 0 0 -1 ) ( 0.2500000 ) 3151 ( -1 0 0 ) ( 0.2500000 ) 3152 3153 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 3154 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 3155 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3156 3157 3158 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 3159 3160 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 3161 ( 0 0 1 ) ( 0.2500000 ) 3162 ( 0 -1 1 ) ( 0.2500000 ) 3163 3164 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 3165 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3166 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3167 3168 3169 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 3170 3171 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 3172 ( -1 1 0 ) ( 0.2500000 ) 3173 ( 0 1 -1 ) ( 0.2500000 ) 3174 3175 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 3176 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3177 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3178 3179 3180 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 3181 3182 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 3183 ( 0 -1 1 ) ( 0.2500000 ) 3184 ( -1 0 1 ) ( 0.2500000 ) 3185 3186 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 3187 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3188 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 3189 3190 3191 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 3192 3193 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 3194 ( 1 0 0 ) ( 0.2500000 ) 3195 ( 1 0 -1 ) ( 0.2500000 ) 3196 3197 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 3198 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3199 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 3200 3201 3202 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 3203 3204 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 3205 ( -1 0 0 ) ( 0.2500000 ) 3206 ( 0 -1 0 ) ( 0.2500000 ) 3207 3208 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 3209 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3210 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 3211 3212 3213 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 3214 3215 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 3216 ( 0 1 -1 ) ( 0.2500000 ) 3217 ( 0 1 0 ) ( 0.2500000 ) 3218 3219 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 3220 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3221 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 3222 3223 iq, i, isym, nog, non_symmorphic 3224 3 1 8 T F 3225 3 2 19 T F 3226 3 3 22 T F 3227 3 4 23 T F 3228 3 5 32 T F 3229 3 6 39 T F 3230 Frequencies of the matrix for the first q in the star (cm^{-1}) 3231 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 3232 Frequencies of the matrix for the first q in the star (meV) 3233 61.60143 61.60143 109.66160 139.04879 139.04879 155.07305 3234 0.0000000000 0.0000000000 3235 0.0000000000 0.0000000000 3236 0.0000000000 0.0000000000 3237 -0.0000000000 0.0000000000 3238 -0.0000000000 0.0000000000 3239 -0.0000000000 0.0000000000 3240 0.0000000000 0.0000000000 3241 0.0000000000 0.0000000000 3242 0.0000000000 0.0000000000 3243 -0.0000000000 0.0000000000 3244 -0.0000000000 0.0000000000 3245 -0.0000000000 0.0000000000 3246 0.0000000000 0.0000000000 3247 0.0000000000 0.0000000000 3248 0.0000000000 0.0000000000 3249 -0.0000000000 0.0000000000 3250 -0.0000000000 0.0000000000 3251 -0.0000000000 0.0000000000 3252 -0.0000000000 0.0000000000 3253 -0.0000000000 0.0000000000 3254 -0.0000000000 0.0000000000 3255 0.0000000000 0.0000000000 3256 -0.0000000000 0.0000000000 3257 -0.0000000000 0.0000000000 3258 -0.0000000000 0.0000000000 3259 -0.0000000000 0.0000000000 3260 -0.0000000000 0.0000000000 3261 -0.0000000000 0.0000000000 3262 0.0000000000 0.0000000000 3263 -0.0000000000 0.0000000000 3264 -0.0000000000 0.0000000000 3265 -0.0000000000 0.0000000000 3266 -0.0000000000 0.0000000000 3267 -0.0000000000 0.0000000000 3268 -0.0000000000 0.0000000000 3269 0.0000000000 0.0000000000 3270 Frequencies of the matrix for the current q in the star (cm^{-1}) 3271 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 3272 q( 5 ) = ( -0.3333333 0.3333333 0.3333333 ) 3273 s frac. trans. 3274 3275 isym = 1 identity 3276 3277 cryst. s( 1) = ( 1 0 0 ) 3278 ( 0 1 0 ) 3279 ( 0 0 1 ) 3280 3281 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 3282 ( 0.0000000 1.0000000 0.0000000 ) 3283 ( 0.0000000 0.0000000 1.0000000 ) 3284 3285 3286 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 3287 3288 cryst. s( 2) = ( -1 0 0 ) 3289 ( -1 1 0 ) 3290 ( -1 0 1 ) 3291 3292 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 3293 ( 0.0000000 1.0000000 0.0000000 ) 3294 ( 1.0000000 0.0000000 0.0000000 ) 3295 3296 3297 isym = 3 120 deg rotation - cart. axis [-1,1,-1] 3298 3299 cryst. s( 3) = ( -1 1 0 ) 3300 ( -1 0 0 ) 3301 ( -1 0 1 ) 3302 3303 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) 3304 ( -1.0000000 0.0000000 0.0000000 ) 3305 ( 0.0000000 -1.0000000 0.0000000 ) 3306 3307 3308 isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] 3309 3310 cryst. s( 4) = ( 0 1 0 ) 3311 ( 1 0 0 ) 3312 ( 0 0 1 ) 3313 3314 cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) 3315 ( -1.0000000 0.0000000 0.0000000 ) 3316 ( 0.0000000 0.0000000 1.0000000 ) 3317 3318 3319 isym = 5 120 deg rotation - cart. axis [1,-1,1] 3320 3321 cryst. s( 5) = ( 0 -1 0 ) 3322 ( 1 -1 0 ) 3323 ( 0 -1 1 ) 3324 3325 cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 ) 3326 ( 0.0000000 0.0000000 -1.0000000 ) 3327 ( 1.0000000 0.0000000 0.0000000 ) 3328 3329 3330 isym = 6 inv. 180 deg rotation - cart. axis [0,1,1] 3331 3332 cryst. s( 6) = ( 1 -1 0 ) 3333 ( 0 -1 0 ) 3334 ( 0 -1 1 ) 3335 3336 cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) 3337 ( 0.0000000 0.0000000 -1.0000000 ) 3338 ( 0.0000000 -1.0000000 0.0000000 ) 3339 3340 3341 isym = 7 inv. 180 deg rotation - cart. axis [1,0,0] 3342 3343 cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 ) 3344 ( 0 1 0 ) ( 0.2500000 ) 3345 ( -1 1 0 ) ( 0.2500000 ) 3346 3347 cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 3348 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 3349 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3350 3351 3352 isym = 8 inv. 180 deg rotation - cart. axis [1,0,1] 3353 3354 cryst. s( 8) = ( 1 0 0 ) 3355 ( 0 0 1 ) 3356 ( 0 1 0 ) 3357 3358 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) 3359 ( 0.0000000 1.0000000 0.0000000 ) 3360 ( -1.0000000 0.0000000 0.0000000 ) 3361 3362 3363 isym = 9 90 deg rotation - cart. axis [0,1,0] 3364 3365 cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 ) 3366 ( -1 1 0 ) ( 0.2500000 ) 3367 ( 0 1 0 ) ( 0.2500000 ) 3368 3369 cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 3370 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 3371 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3372 3373 3374 isym = 10 180 deg rotation - cart. axis [-1,0,1] 3375 3376 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 3377 ( 1 -1 0 ) ( 0.2500000 ) 3378 ( 1 0 -1 ) ( 0.2500000 ) 3379 3380 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 3381 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 3382 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3383 3384 3385 isym = 11 180 deg rotation - cart. axis [1,0,1] 3386 3387 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 3388 ( 0 0 -1 ) ( 0.2500000 ) 3389 ( 0 -1 0 ) ( 0.2500000 ) 3390 3391 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 3392 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 3393 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3394 3395 3396 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 3397 3398 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 3399 ( 1 0 -1 ) ( 0.2500000 ) 3400 ( 1 -1 0 ) ( 0.2500000 ) 3401 3402 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 3403 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 3404 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3405 3406 3407 isym = 13 180 deg rotation - cart. axis [0,1,1] 3408 3409 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 3410 ( 0 1 0 ) ( 0.2500000 ) 3411 ( 0 1 -1 ) ( 0.2500000 ) 3412 3413 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 3414 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3415 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 3416 3417 3418 isym = 14 180 deg rotation - cart. axis [0,1,-1] 3419 3420 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 3421 ( 0 -1 0 ) ( 0.2500000 ) 3422 ( -1 0 0 ) ( 0.2500000 ) 3423 3424 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 3425 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 3426 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 3427 3428 3429 isym = 15 90 deg rotation - cart. axis [-1,0,0] 3430 3431 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 3432 ( -1 0 1 ) ( 0.2500000 ) 3433 ( 0 -1 1 ) ( 0.2500000 ) 3434 3435 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 3436 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3437 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 3438 3439 3440 isym = 16 90 deg rotation - cart. axis [1,0,0] 3441 3442 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 3443 ( 1 0 -1 ) ( 0.2500000 ) 3444 ( 1 0 0 ) ( 0.2500000 ) 3445 3446 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 3447 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 3448 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 3449 3450 3451 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 3452 3453 cryst. s(17) = ( -1 0 1 ) 3454 ( -1 1 0 ) 3455 ( -1 0 0 ) 3456 3457 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 3458 ( 0.0000000 0.0000000 1.0000000 ) 3459 ( 1.0000000 0.0000000 0.0000000 ) 3460 3461 3462 isym = 18 120 deg rotation - cart. axis [-1,1,1] 3463 3464 cryst. s(18) = ( 0 1 0 ) 3465 ( 0 0 1 ) 3466 ( 1 0 0 ) 3467 3468 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 3469 ( 0.0000000 0.0000000 1.0000000 ) 3470 ( -1.0000000 0.0000000 0.0000000 ) 3471 3472 3473 isym = 19 120 deg rotation - cart. axis [1,1,-1] 3474 3475 cryst. s(19) = ( 1 0 -1 ) 3476 ( 0 0 -1 ) 3477 ( 0 1 -1 ) 3478 3479 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 3480 ( 0.0000000 0.0000000 -1.0000000 ) 3481 ( -1.0000000 0.0000000 0.0000000 ) 3482 3483 3484 isym = 20 180 deg rotation - cart. axis [0,0,1] 3485 3486 cryst. s(20) = ( 0 1 -1 ) 3487 ( 1 0 -1 ) 3488 ( 0 0 -1 ) 3489 3490 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 3491 ( 0.0000000 -1.0000000 0.0000000 ) 3492 ( 0.0000000 0.0000000 1.0000000 ) 3493 3494 3495 isym = 21 120 deg rotation - cart. axis [1,1,1] 3496 3497 cryst. s(21) = ( 0 0 -1 ) 3498 ( 0 1 -1 ) 3499 ( 1 0 -1 ) 3500 3501 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 3502 ( 1.0000000 0.0000000 0.0000000 ) 3503 ( 0.0000000 1.0000000 0.0000000 ) 3504 3505 3506 isym = 22 180 deg rotation - cart. axis [0,1,0] 3507 3508 cryst. s(22) = ( -1 0 0 ) 3509 ( -1 0 1 ) 3510 ( -1 1 0 ) 3511 3512 cart. s(22) = ( -1.0000000 0.0000000 0.0000000 ) 3513 ( 0.0000000 1.0000000 0.0000000 ) 3514 ( 0.0000000 0.0000000 -1.0000000 ) 3515 3516 3517 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 3518 3519 cryst. s(23) = ( 0 0 1 ) 3520 ( 1 0 0 ) 3521 ( 0 1 0 ) 3522 3523 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 3524 ( -1.0000000 0.0000000 0.0000000 ) 3525 ( 0.0000000 1.0000000 0.0000000 ) 3526 3527 3528 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 3529 3530 cryst. s(24) = ( 1 -1 0 ) 3531 ( 0 -1 1 ) 3532 ( 0 -1 0 ) 3533 3534 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 3535 ( 1.0000000 0.0000000 0.0000000 ) 3536 ( 0.0000000 -1.0000000 0.0000000 ) 3537 3538 3539 isym = 25 inversion 3540 3541 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 3542 ( 0 -1 0 ) ( 0.2500000 ) 3543 ( 0 0 -1 ) ( 0.2500000 ) 3544 3545 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 3546 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 3547 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 3548 3549 3550 isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] 3551 3552 cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 ) 3553 ( -1 0 1 ) ( 0.2500000 ) 3554 ( 0 0 1 ) ( 0.2500000 ) 3555 3556 cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 3557 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 3558 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 3559 3560 3561 isym = 27 90 deg rotation - cart. axis [0,-1,0] 3562 3563 cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 ) 3564 ( 0 0 1 ) ( 0.2500000 ) 3565 ( -1 0 1 ) ( 0.2500000 ) 3566 3567 cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 3568 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 3569 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3570 3571 3572 isym = 28 90 deg rotation - cart. axis [0,0,-1] 3573 3574 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 3575 ( 0 1 -1 ) ( 0.2500000 ) 3576 ( -1 1 0 ) ( 0.2500000 ) 3577 3578 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 3579 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3580 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3581 3582 3583 isym = 29 180 deg rotation - cart. axis [1,0,0] 3584 3585 cryst. s(29) = ( 0 -1 1 ) 3586 ( 0 -1 0 ) 3587 ( 1 -1 0 ) 3588 3589 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 3590 ( 0.0000000 -1.0000000 0.0000000 ) 3591 ( 0.0000000 0.0000000 -1.0000000 ) 3592 3593 3594 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 3595 3596 cryst. s(30) = ( 1 0 -1 ) 3597 ( 0 1 -1 ) 3598 ( 0 0 -1 ) 3599 3600 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 3601 ( 1.0000000 0.0000000 0.0000000 ) 3602 ( 0.0000000 0.0000000 1.0000000 ) 3603 3604 3605 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 3606 3607 cryst. s(31) = ( 0 -1 0 ) 3608 ( 0 -1 1 ) 3609 ( 1 -1 0 ) 3610 3611 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 3612 ( 1.0000000 0.0000000 0.0000000 ) 3613 ( 0.0000000 0.0000000 -1.0000000 ) 3614 3615 3616 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 3617 3618 cryst. s(32) = ( -1 0 1 ) 3619 ( -1 0 0 ) 3620 ( -1 1 0 ) 3621 3622 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 3623 ( -1.0000000 0.0000000 0.0000000 ) 3624 ( 0.0000000 0.0000000 -1.0000000 ) 3625 3626 3627 isym = 33 90 deg rotation - cart. axis [0,0,1] 3628 3629 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 3630 ( 1 0 0 ) ( 0.2500000 ) 3631 ( 1 -1 0 ) ( 0.2500000 ) 3632 3633 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 3634 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3635 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3636 3637 3638 isym = 34 180 deg rotation - cart. axis [1,1,0] 3639 3640 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 3641 ( -1 0 0 ) ( 0.2500000 ) 3642 ( 0 0 -1 ) ( 0.2500000 ) 3643 3644 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 3645 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3646 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 3647 3648 3649 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 3650 3651 cryst. s(35) = ( 0 -1 1 ) 3652 ( 1 -1 0 ) 3653 ( 0 -1 0 ) 3654 3655 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 3656 ( 0.0000000 -1.0000000 0.0000000 ) 3657 ( 1.0000000 0.0000000 0.0000000 ) 3658 3659 3660 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 3661 3662 cryst. s(36) = ( 0 1 -1 ) 3663 ( 0 0 -1 ) 3664 ( 1 0 -1 ) 3665 3666 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 3667 ( 0.0000000 -1.0000000 0.0000000 ) 3668 ( -1.0000000 0.0000000 0.0000000 ) 3669 3670 3671 isym = 37 180 deg rotation - cart. axis [1,-1,0] 3672 3673 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 3674 ( 0 -1 1 ) ( 0.2500000 ) 3675 ( 0 0 1 ) ( 0.2500000 ) 3676 3677 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 3678 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3679 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 3680 3681 3682 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 3683 3684 cryst. s(38) = ( 0 0 1 ) 3685 ( 0 1 0 ) 3686 ( 1 0 0 ) 3687 3688 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 3689 ( 0.0000000 0.0000000 1.0000000 ) 3690 ( 0.0000000 1.0000000 0.0000000 ) 3691 3692 3693 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 3694 3695 cryst. s(39) = ( 0 0 -1 ) 3696 ( 1 0 -1 ) 3697 ( 0 1 -1 ) 3698 3699 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 3700 ( 0.0000000 0.0000000 -1.0000000 ) 3701 ( 0.0000000 1.0000000 0.0000000 ) 3702 3703 3704 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 3705 3706 cryst. s(40) = ( -1 1 0 ) 3707 ( -1 0 1 ) 3708 ( -1 0 0 ) 3709 3710 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 3711 ( 0.0000000 0.0000000 1.0000000 ) 3712 ( 0.0000000 -1.0000000 0.0000000 ) 3713 3714 3715 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 3716 3717 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 3718 ( 1 -1 0 ) ( 0.2500000 ) 3719 ( 1 0 0 ) ( 0.2500000 ) 3720 3721 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 3722 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 3723 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3724 3725 3726 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 3727 3728 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 3729 ( 0 0 -1 ) ( 0.2500000 ) 3730 ( -1 0 0 ) ( 0.2500000 ) 3731 3732 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 3733 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 3734 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3735 3736 3737 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 3738 3739 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 3740 ( 0 0 1 ) ( 0.2500000 ) 3741 ( 0 -1 1 ) ( 0.2500000 ) 3742 3743 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 3744 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3745 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3746 3747 3748 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 3749 3750 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 3751 ( -1 1 0 ) ( 0.2500000 ) 3752 ( 0 1 -1 ) ( 0.2500000 ) 3753 3754 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 3755 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3756 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3757 3758 3759 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 3760 3761 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 3762 ( 0 -1 1 ) ( 0.2500000 ) 3763 ( -1 0 1 ) ( 0.2500000 ) 3764 3765 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 3766 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3767 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 3768 3769 3770 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 3771 3772 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 3773 ( 1 0 0 ) ( 0.2500000 ) 3774 ( 1 0 -1 ) ( 0.2500000 ) 3775 3776 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 3777 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3778 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 3779 3780 3781 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 3782 3783 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 3784 ( -1 0 0 ) ( 0.2500000 ) 3785 ( 0 -1 0 ) ( 0.2500000 ) 3786 3787 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 3788 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3789 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 3790 3791 3792 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 3793 3794 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 3795 ( 0 1 -1 ) ( 0.2500000 ) 3796 ( 0 1 0 ) ( 0.2500000 ) 3797 3798 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 3799 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3800 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 3801 3802 iq, i, isym, nog, non_symmorphic 3803 4 1 9 T T 3804 4 2 16 T T 3805 4 3 26 T T 3806 4 4 37 T T 3807 4 5 41 T T 3808 4 6 48 T T 3809 Frequencies of the matrix for the first q in the star (cm^{-1}) 3810 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 3811 Frequencies of the matrix for the first q in the star (meV) 3812 61.60143 61.60143 109.66160 139.04879 139.04879 155.07305 3813 0.0000000000 0.0000000000 3814 0.0000000000 0.0000000000 3815 0.0000000000 0.0000000000 3816 0.0000000000 0.0000000000 3817 0.0000000000 -0.0000000000 3818 0.0000000000 -0.0000000000 3819 0.0000000000 0.0000000000 3820 0.0000000000 0.0000000000 3821 0.0000000000 0.0000000000 3822 0.0000000000 -0.0000000000 3823 0.0000000000 0.0000000000 3824 0.0000000000 0.0000000000 3825 0.0000000000 0.0000000000 3826 0.0000000000 0.0000000000 3827 0.0000000000 0.0000000000 3828 0.0000000000 -0.0000000000 3829 0.0000000000 0.0000000000 3830 0.0000000000 0.0000000000 3831 0.0000000000 0.0000000000 3832 -0.0000000000 -0.0000000000 3833 -0.0000000000 -0.0000000000 3834 0.0000000000 0.0000000000 3835 0.0000000000 0.0000000000 3836 0.0000000000 0.0000000000 3837 -0.0000000000 -0.0000000000 3838 0.0000000000 0.0000000000 3839 0.0000000000 0.0000000000 3840 0.0000000000 0.0000000000 3841 0.0000000000 0.0000000000 3842 0.0000000000 0.0000000000 3843 -0.0000000000 -0.0000000000 3844 0.0000000000 0.0000000000 3845 0.0000000000 0.0000000000 3846 0.0000000000 0.0000000000 3847 0.0000000000 0.0000000000 3848 0.0000000000 0.0000000000 3849 Frequencies of the matrix for the current q in the star (cm^{-1}) 3850 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 3851 q( 6 ) = ( 0.3333333 -0.3333333 0.3333333 ) 3852 s frac. trans. 3853 3854 isym = 1 identity 3855 3856 cryst. s( 1) = ( 1 0 0 ) 3857 ( 0 1 0 ) 3858 ( 0 0 1 ) 3859 3860 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 3861 ( 0.0000000 1.0000000 0.0000000 ) 3862 ( 0.0000000 0.0000000 1.0000000 ) 3863 3864 3865 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 3866 3867 cryst. s( 2) = ( -1 0 0 ) 3868 ( -1 1 0 ) 3869 ( -1 0 1 ) 3870 3871 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 3872 ( 0.0000000 1.0000000 0.0000000 ) 3873 ( 1.0000000 0.0000000 0.0000000 ) 3874 3875 3876 isym = 3 120 deg rotation - cart. axis [-1,1,-1] 3877 3878 cryst. s( 3) = ( -1 1 0 ) 3879 ( -1 0 0 ) 3880 ( -1 0 1 ) 3881 3882 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) 3883 ( -1.0000000 0.0000000 0.0000000 ) 3884 ( 0.0000000 -1.0000000 0.0000000 ) 3885 3886 3887 isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] 3888 3889 cryst. s( 4) = ( 0 1 0 ) 3890 ( 1 0 0 ) 3891 ( 0 0 1 ) 3892 3893 cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) 3894 ( -1.0000000 0.0000000 0.0000000 ) 3895 ( 0.0000000 0.0000000 1.0000000 ) 3896 3897 3898 isym = 5 120 deg rotation - cart. axis [1,-1,1] 3899 3900 cryst. s( 5) = ( 0 -1 0 ) 3901 ( 1 -1 0 ) 3902 ( 0 -1 1 ) 3903 3904 cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 ) 3905 ( 0.0000000 0.0000000 -1.0000000 ) 3906 ( 1.0000000 0.0000000 0.0000000 ) 3907 3908 3909 isym = 6 inv. 180 deg rotation - cart. axis [0,1,1] 3910 3911 cryst. s( 6) = ( 1 -1 0 ) 3912 ( 0 -1 0 ) 3913 ( 0 -1 1 ) 3914 3915 cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) 3916 ( 0.0000000 0.0000000 -1.0000000 ) 3917 ( 0.0000000 -1.0000000 0.0000000 ) 3918 3919 3920 isym = 7 inv. 180 deg rotation - cart. axis [1,0,0] 3921 3922 cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 ) 3923 ( 0 1 0 ) ( 0.2500000 ) 3924 ( -1 1 0 ) ( 0.2500000 ) 3925 3926 cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 3927 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 3928 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3929 3930 3931 isym = 8 inv. 180 deg rotation - cart. axis [1,0,1] 3932 3933 cryst. s( 8) = ( 1 0 0 ) 3934 ( 0 0 1 ) 3935 ( 0 1 0 ) 3936 3937 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) 3938 ( 0.0000000 1.0000000 0.0000000 ) 3939 ( -1.0000000 0.0000000 0.0000000 ) 3940 3941 3942 isym = 9 90 deg rotation - cart. axis [0,1,0] 3943 3944 cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 ) 3945 ( -1 1 0 ) ( 0.2500000 ) 3946 ( 0 1 0 ) ( 0.2500000 ) 3947 3948 cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 3949 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 3950 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3951 3952 3953 isym = 10 180 deg rotation - cart. axis [-1,0,1] 3954 3955 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 3956 ( 1 -1 0 ) ( 0.2500000 ) 3957 ( 1 0 -1 ) ( 0.2500000 ) 3958 3959 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 3960 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 3961 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3962 3963 3964 isym = 11 180 deg rotation - cart. axis [1,0,1] 3965 3966 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 3967 ( 0 0 -1 ) ( 0.2500000 ) 3968 ( 0 -1 0 ) ( 0.2500000 ) 3969 3970 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 3971 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 3972 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 3973 3974 3975 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 3976 3977 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 3978 ( 1 0 -1 ) ( 0.2500000 ) 3979 ( 1 -1 0 ) ( 0.2500000 ) 3980 3981 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 3982 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 3983 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3984 3985 3986 isym = 13 180 deg rotation - cart. axis [0,1,1] 3987 3988 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 3989 ( 0 1 0 ) ( 0.2500000 ) 3990 ( 0 1 -1 ) ( 0.2500000 ) 3991 3992 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 3993 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 3994 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 3995 3996 3997 isym = 14 180 deg rotation - cart. axis [0,1,-1] 3998 3999 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 4000 ( 0 -1 0 ) ( 0.2500000 ) 4001 ( -1 0 0 ) ( 0.2500000 ) 4002 4003 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 4004 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4005 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 4006 4007 4008 isym = 15 90 deg rotation - cart. axis [-1,0,0] 4009 4010 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 4011 ( -1 0 1 ) ( 0.2500000 ) 4012 ( 0 -1 1 ) ( 0.2500000 ) 4013 4014 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 4015 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 4016 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 4017 4018 4019 isym = 16 90 deg rotation - cart. axis [1,0,0] 4020 4021 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 4022 ( 1 0 -1 ) ( 0.2500000 ) 4023 ( 1 0 0 ) ( 0.2500000 ) 4024 4025 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 4026 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4027 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 4028 4029 4030 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 4031 4032 cryst. s(17) = ( -1 0 1 ) 4033 ( -1 1 0 ) 4034 ( -1 0 0 ) 4035 4036 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 4037 ( 0.0000000 0.0000000 1.0000000 ) 4038 ( 1.0000000 0.0000000 0.0000000 ) 4039 4040 4041 isym = 18 120 deg rotation - cart. axis [-1,1,1] 4042 4043 cryst. s(18) = ( 0 1 0 ) 4044 ( 0 0 1 ) 4045 ( 1 0 0 ) 4046 4047 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 4048 ( 0.0000000 0.0000000 1.0000000 ) 4049 ( -1.0000000 0.0000000 0.0000000 ) 4050 4051 4052 isym = 19 120 deg rotation - cart. axis [1,1,-1] 4053 4054 cryst. s(19) = ( 1 0 -1 ) 4055 ( 0 0 -1 ) 4056 ( 0 1 -1 ) 4057 4058 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 4059 ( 0.0000000 0.0000000 -1.0000000 ) 4060 ( -1.0000000 0.0000000 0.0000000 ) 4061 4062 4063 isym = 20 180 deg rotation - cart. axis [0,0,1] 4064 4065 cryst. s(20) = ( 0 1 -1 ) 4066 ( 1 0 -1 ) 4067 ( 0 0 -1 ) 4068 4069 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 4070 ( 0.0000000 -1.0000000 0.0000000 ) 4071 ( 0.0000000 0.0000000 1.0000000 ) 4072 4073 4074 isym = 21 120 deg rotation - cart. axis [1,1,1] 4075 4076 cryst. s(21) = ( 0 0 -1 ) 4077 ( 0 1 -1 ) 4078 ( 1 0 -1 ) 4079 4080 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 4081 ( 1.0000000 0.0000000 0.0000000 ) 4082 ( 0.0000000 1.0000000 0.0000000 ) 4083 4084 4085 isym = 22 180 deg rotation - cart. axis [0,1,0] 4086 4087 cryst. s(22) = ( -1 0 0 ) 4088 ( -1 0 1 ) 4089 ( -1 1 0 ) 4090 4091 cart. s(22) = ( -1.0000000 0.0000000 0.0000000 ) 4092 ( 0.0000000 1.0000000 0.0000000 ) 4093 ( 0.0000000 0.0000000 -1.0000000 ) 4094 4095 4096 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 4097 4098 cryst. s(23) = ( 0 0 1 ) 4099 ( 1 0 0 ) 4100 ( 0 1 0 ) 4101 4102 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 4103 ( -1.0000000 0.0000000 0.0000000 ) 4104 ( 0.0000000 1.0000000 0.0000000 ) 4105 4106 4107 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 4108 4109 cryst. s(24) = ( 1 -1 0 ) 4110 ( 0 -1 1 ) 4111 ( 0 -1 0 ) 4112 4113 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 4114 ( 1.0000000 0.0000000 0.0000000 ) 4115 ( 0.0000000 -1.0000000 0.0000000 ) 4116 4117 4118 isym = 25 inversion 4119 4120 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 4121 ( 0 -1 0 ) ( 0.2500000 ) 4122 ( 0 0 -1 ) ( 0.2500000 ) 4123 4124 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 4125 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 4126 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4127 4128 4129 isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] 4130 4131 cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 ) 4132 ( -1 0 1 ) ( 0.2500000 ) 4133 ( 0 0 1 ) ( 0.2500000 ) 4134 4135 cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 4136 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 4137 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4138 4139 4140 isym = 27 90 deg rotation - cart. axis [0,-1,0] 4141 4142 cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 ) 4143 ( 0 0 1 ) ( 0.2500000 ) 4144 ( -1 0 1 ) ( 0.2500000 ) 4145 4146 cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 4147 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 4148 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4149 4150 4151 isym = 28 90 deg rotation - cart. axis [0,0,-1] 4152 4153 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 4154 ( 0 1 -1 ) ( 0.2500000 ) 4155 ( -1 1 0 ) ( 0.2500000 ) 4156 4157 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 4158 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4159 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 4160 4161 4162 isym = 29 180 deg rotation - cart. axis [1,0,0] 4163 4164 cryst. s(29) = ( 0 -1 1 ) 4165 ( 0 -1 0 ) 4166 ( 1 -1 0 ) 4167 4168 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 4169 ( 0.0000000 -1.0000000 0.0000000 ) 4170 ( 0.0000000 0.0000000 -1.0000000 ) 4171 4172 4173 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 4174 4175 cryst. s(30) = ( 1 0 -1 ) 4176 ( 0 1 -1 ) 4177 ( 0 0 -1 ) 4178 4179 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 4180 ( 1.0000000 0.0000000 0.0000000 ) 4181 ( 0.0000000 0.0000000 1.0000000 ) 4182 4183 4184 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 4185 4186 cryst. s(31) = ( 0 -1 0 ) 4187 ( 0 -1 1 ) 4188 ( 1 -1 0 ) 4189 4190 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 4191 ( 1.0000000 0.0000000 0.0000000 ) 4192 ( 0.0000000 0.0000000 -1.0000000 ) 4193 4194 4195 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 4196 4197 cryst. s(32) = ( -1 0 1 ) 4198 ( -1 0 0 ) 4199 ( -1 1 0 ) 4200 4201 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 4202 ( -1.0000000 0.0000000 0.0000000 ) 4203 ( 0.0000000 0.0000000 -1.0000000 ) 4204 4205 4206 isym = 33 90 deg rotation - cart. axis [0,0,1] 4207 4208 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 4209 ( 1 0 0 ) ( 0.2500000 ) 4210 ( 1 -1 0 ) ( 0.2500000 ) 4211 4212 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 4213 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4214 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 4215 4216 4217 isym = 34 180 deg rotation - cart. axis [1,1,0] 4218 4219 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 4220 ( -1 0 0 ) ( 0.2500000 ) 4221 ( 0 0 -1 ) ( 0.2500000 ) 4222 4223 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 4224 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4225 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4226 4227 4228 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 4229 4230 cryst. s(35) = ( 0 -1 1 ) 4231 ( 1 -1 0 ) 4232 ( 0 -1 0 ) 4233 4234 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 4235 ( 0.0000000 -1.0000000 0.0000000 ) 4236 ( 1.0000000 0.0000000 0.0000000 ) 4237 4238 4239 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 4240 4241 cryst. s(36) = ( 0 1 -1 ) 4242 ( 0 0 -1 ) 4243 ( 1 0 -1 ) 4244 4245 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 4246 ( 0.0000000 -1.0000000 0.0000000 ) 4247 ( -1.0000000 0.0000000 0.0000000 ) 4248 4249 4250 isym = 37 180 deg rotation - cart. axis [1,-1,0] 4251 4252 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 4253 ( 0 -1 1 ) ( 0.2500000 ) 4254 ( 0 0 1 ) ( 0.2500000 ) 4255 4256 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 4257 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4258 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4259 4260 4261 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 4262 4263 cryst. s(38) = ( 0 0 1 ) 4264 ( 0 1 0 ) 4265 ( 1 0 0 ) 4266 4267 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 4268 ( 0.0000000 0.0000000 1.0000000 ) 4269 ( 0.0000000 1.0000000 0.0000000 ) 4270 4271 4272 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 4273 4274 cryst. s(39) = ( 0 0 -1 ) 4275 ( 1 0 -1 ) 4276 ( 0 1 -1 ) 4277 4278 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 4279 ( 0.0000000 0.0000000 -1.0000000 ) 4280 ( 0.0000000 1.0000000 0.0000000 ) 4281 4282 4283 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 4284 4285 cryst. s(40) = ( -1 1 0 ) 4286 ( -1 0 1 ) 4287 ( -1 0 0 ) 4288 4289 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 4290 ( 0.0000000 0.0000000 1.0000000 ) 4291 ( 0.0000000 -1.0000000 0.0000000 ) 4292 4293 4294 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 4295 4296 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 4297 ( 1 -1 0 ) ( 0.2500000 ) 4298 ( 1 0 0 ) ( 0.2500000 ) 4299 4300 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 4301 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4302 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4303 4304 4305 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 4306 4307 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 4308 ( 0 0 -1 ) ( 0.2500000 ) 4309 ( -1 0 0 ) ( 0.2500000 ) 4310 4311 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 4312 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4313 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4314 4315 4316 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 4317 4318 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 4319 ( 0 0 1 ) ( 0.2500000 ) 4320 ( 0 -1 1 ) ( 0.2500000 ) 4321 4322 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 4323 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 4324 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4325 4326 4327 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 4328 4329 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 4330 ( -1 1 0 ) ( 0.2500000 ) 4331 ( 0 1 -1 ) ( 0.2500000 ) 4332 4333 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 4334 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 4335 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4336 4337 4338 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 4339 4340 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 4341 ( 0 -1 1 ) ( 0.2500000 ) 4342 ( -1 0 1 ) ( 0.2500000 ) 4343 4344 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 4345 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4346 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 4347 4348 4349 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 4350 4351 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 4352 ( 1 0 0 ) ( 0.2500000 ) 4353 ( 1 0 -1 ) ( 0.2500000 ) 4354 4355 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 4356 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4357 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 4358 4359 4360 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 4361 4362 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 4363 ( -1 0 0 ) ( 0.2500000 ) 4364 ( 0 -1 0 ) ( 0.2500000 ) 4365 4366 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 4367 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4368 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 4369 4370 4371 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 4372 4373 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 4374 ( 0 1 -1 ) ( 0.2500000 ) 4375 ( 0 1 0 ) ( 0.2500000 ) 4376 4377 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 4378 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4379 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 4380 4381 iq, i, isym, nog, non_symmorphic 4382 5 1 10 T T 4383 5 2 13 T T 4384 5 3 25 T T 4385 5 4 34 T T 4386 5 5 44 T T 4387 5 6 46 T T 4388 Frequencies of the matrix for the first q in the star (cm^{-1}) 4389 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 4390 Frequencies of the matrix for the first q in the star (meV) 4391 61.60143 61.60143 109.66160 139.04879 139.04879 155.07305 4392 0.0000000000 0.0000000000 4393 0.0000000000 0.0000000000 4394 0.0000000000 0.0000000000 4395 0.0000000000 0.0000000000 4396 0.0000000000 -0.0000000000 4397 0.0000000000 0.0000000000 4398 0.0000000000 0.0000000000 4399 0.0000000000 0.0000000000 4400 0.0000000000 0.0000000000 4401 0.0000000000 -0.0000000000 4402 0.0000000000 0.0000000000 4403 0.0000000000 -0.0000000000 4404 0.0000000000 0.0000000000 4405 0.0000000000 0.0000000000 4406 0.0000000000 0.0000000000 4407 0.0000000000 0.0000000000 4408 0.0000000000 -0.0000000000 4409 0.0000000000 0.0000000000 4410 0.0000000000 0.0000000000 4411 -0.0000000000 -0.0000000000 4412 0.0000000000 0.0000000000 4413 0.0000000000 0.0000000000 4414 0.0000000000 0.0000000000 4415 0.0000000000 0.0000000000 4416 -0.0000000000 -0.0000000000 4417 0.0000000000 0.0000000000 4418 -0.0000000000 -0.0000000000 4419 0.0000000000 0.0000000000 4420 0.0000000000 0.0000000000 4421 0.0000000000 0.0000000000 4422 0.0000000000 0.0000000000 4423 -0.0000000000 -0.0000000000 4424 0.0000000000 0.0000000000 4425 0.0000000000 0.0000000000 4426 0.0000000000 0.0000000000 4427 0.0000000000 0.0000000000 4428 Frequencies of the matrix for the current q in the star (cm^{-1}) 4429 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 4430 q( 7 ) = ( -0.3333333 -0.3333333 -0.3333333 ) 4431 s frac. trans. 4432 4433 isym = 1 identity 4434 4435 cryst. s( 1) = ( 1 0 0 ) 4436 ( 0 1 0 ) 4437 ( 0 0 1 ) 4438 4439 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 4440 ( 0.0000000 1.0000000 0.0000000 ) 4441 ( 0.0000000 0.0000000 1.0000000 ) 4442 4443 4444 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 4445 4446 cryst. s( 2) = ( -1 0 0 ) 4447 ( -1 1 0 ) 4448 ( -1 0 1 ) 4449 4450 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 4451 ( 0.0000000 1.0000000 0.0000000 ) 4452 ( 1.0000000 0.0000000 0.0000000 ) 4453 4454 4455 isym = 3 120 deg rotation - cart. axis [-1,1,-1] 4456 4457 cryst. s( 3) = ( -1 1 0 ) 4458 ( -1 0 0 ) 4459 ( -1 0 1 ) 4460 4461 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) 4462 ( -1.0000000 0.0000000 0.0000000 ) 4463 ( 0.0000000 -1.0000000 0.0000000 ) 4464 4465 4466 isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] 4467 4468 cryst. s( 4) = ( 0 1 0 ) 4469 ( 1 0 0 ) 4470 ( 0 0 1 ) 4471 4472 cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) 4473 ( -1.0000000 0.0000000 0.0000000 ) 4474 ( 0.0000000 0.0000000 1.0000000 ) 4475 4476 4477 isym = 5 120 deg rotation - cart. axis [1,-1,1] 4478 4479 cryst. s( 5) = ( 0 -1 0 ) 4480 ( 1 -1 0 ) 4481 ( 0 -1 1 ) 4482 4483 cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 ) 4484 ( 0.0000000 0.0000000 -1.0000000 ) 4485 ( 1.0000000 0.0000000 0.0000000 ) 4486 4487 4488 isym = 6 inv. 180 deg rotation - cart. axis [0,1,1] 4489 4490 cryst. s( 6) = ( 1 -1 0 ) 4491 ( 0 -1 0 ) 4492 ( 0 -1 1 ) 4493 4494 cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) 4495 ( 0.0000000 0.0000000 -1.0000000 ) 4496 ( 0.0000000 -1.0000000 0.0000000 ) 4497 4498 4499 isym = 7 inv. 180 deg rotation - cart. axis [1,0,0] 4500 4501 cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 ) 4502 ( 0 1 0 ) ( 0.2500000 ) 4503 ( -1 1 0 ) ( 0.2500000 ) 4504 4505 cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 4506 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 4507 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 4508 4509 4510 isym = 8 inv. 180 deg rotation - cart. axis [1,0,1] 4511 4512 cryst. s( 8) = ( 1 0 0 ) 4513 ( 0 0 1 ) 4514 ( 0 1 0 ) 4515 4516 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) 4517 ( 0.0000000 1.0000000 0.0000000 ) 4518 ( -1.0000000 0.0000000 0.0000000 ) 4519 4520 4521 isym = 9 90 deg rotation - cart. axis [0,1,0] 4522 4523 cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 ) 4524 ( -1 1 0 ) ( 0.2500000 ) 4525 ( 0 1 0 ) ( 0.2500000 ) 4526 4527 cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 4528 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 4529 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4530 4531 4532 isym = 10 180 deg rotation - cart. axis [-1,0,1] 4533 4534 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 4535 ( 1 -1 0 ) ( 0.2500000 ) 4536 ( 1 0 -1 ) ( 0.2500000 ) 4537 4538 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 4539 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 4540 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4541 4542 4543 isym = 11 180 deg rotation - cart. axis [1,0,1] 4544 4545 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 4546 ( 0 0 -1 ) ( 0.2500000 ) 4547 ( 0 -1 0 ) ( 0.2500000 ) 4548 4549 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 4550 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 4551 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4552 4553 4554 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 4555 4556 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 4557 ( 1 0 -1 ) ( 0.2500000 ) 4558 ( 1 -1 0 ) ( 0.2500000 ) 4559 4560 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 4561 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 4562 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 4563 4564 4565 isym = 13 180 deg rotation - cart. axis [0,1,1] 4566 4567 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 4568 ( 0 1 0 ) ( 0.2500000 ) 4569 ( 0 1 -1 ) ( 0.2500000 ) 4570 4571 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 4572 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 4573 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 4574 4575 4576 isym = 14 180 deg rotation - cart. axis [0,1,-1] 4577 4578 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 4579 ( 0 -1 0 ) ( 0.2500000 ) 4580 ( -1 0 0 ) ( 0.2500000 ) 4581 4582 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 4583 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4584 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 4585 4586 4587 isym = 15 90 deg rotation - cart. axis [-1,0,0] 4588 4589 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 4590 ( -1 0 1 ) ( 0.2500000 ) 4591 ( 0 -1 1 ) ( 0.2500000 ) 4592 4593 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 4594 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 4595 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 4596 4597 4598 isym = 16 90 deg rotation - cart. axis [1,0,0] 4599 4600 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 4601 ( 1 0 -1 ) ( 0.2500000 ) 4602 ( 1 0 0 ) ( 0.2500000 ) 4603 4604 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 4605 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4606 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 4607 4608 4609 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 4610 4611 cryst. s(17) = ( -1 0 1 ) 4612 ( -1 1 0 ) 4613 ( -1 0 0 ) 4614 4615 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 4616 ( 0.0000000 0.0000000 1.0000000 ) 4617 ( 1.0000000 0.0000000 0.0000000 ) 4618 4619 4620 isym = 18 120 deg rotation - cart. axis [-1,1,1] 4621 4622 cryst. s(18) = ( 0 1 0 ) 4623 ( 0 0 1 ) 4624 ( 1 0 0 ) 4625 4626 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 4627 ( 0.0000000 0.0000000 1.0000000 ) 4628 ( -1.0000000 0.0000000 0.0000000 ) 4629 4630 4631 isym = 19 120 deg rotation - cart. axis [1,1,-1] 4632 4633 cryst. s(19) = ( 1 0 -1 ) 4634 ( 0 0 -1 ) 4635 ( 0 1 -1 ) 4636 4637 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 4638 ( 0.0000000 0.0000000 -1.0000000 ) 4639 ( -1.0000000 0.0000000 0.0000000 ) 4640 4641 4642 isym = 20 180 deg rotation - cart. axis [0,0,1] 4643 4644 cryst. s(20) = ( 0 1 -1 ) 4645 ( 1 0 -1 ) 4646 ( 0 0 -1 ) 4647 4648 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 4649 ( 0.0000000 -1.0000000 0.0000000 ) 4650 ( 0.0000000 0.0000000 1.0000000 ) 4651 4652 4653 isym = 21 120 deg rotation - cart. axis [1,1,1] 4654 4655 cryst. s(21) = ( 0 0 -1 ) 4656 ( 0 1 -1 ) 4657 ( 1 0 -1 ) 4658 4659 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 4660 ( 1.0000000 0.0000000 0.0000000 ) 4661 ( 0.0000000 1.0000000 0.0000000 ) 4662 4663 4664 isym = 22 180 deg rotation - cart. axis [0,1,0] 4665 4666 cryst. s(22) = ( -1 0 0 ) 4667 ( -1 0 1 ) 4668 ( -1 1 0 ) 4669 4670 cart. s(22) = ( -1.0000000 0.0000000 0.0000000 ) 4671 ( 0.0000000 1.0000000 0.0000000 ) 4672 ( 0.0000000 0.0000000 -1.0000000 ) 4673 4674 4675 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 4676 4677 cryst. s(23) = ( 0 0 1 ) 4678 ( 1 0 0 ) 4679 ( 0 1 0 ) 4680 4681 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 4682 ( -1.0000000 0.0000000 0.0000000 ) 4683 ( 0.0000000 1.0000000 0.0000000 ) 4684 4685 4686 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 4687 4688 cryst. s(24) = ( 1 -1 0 ) 4689 ( 0 -1 1 ) 4690 ( 0 -1 0 ) 4691 4692 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 4693 ( 1.0000000 0.0000000 0.0000000 ) 4694 ( 0.0000000 -1.0000000 0.0000000 ) 4695 4696 4697 isym = 25 inversion 4698 4699 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 4700 ( 0 -1 0 ) ( 0.2500000 ) 4701 ( 0 0 -1 ) ( 0.2500000 ) 4702 4703 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 4704 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 4705 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4706 4707 4708 isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] 4709 4710 cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 ) 4711 ( -1 0 1 ) ( 0.2500000 ) 4712 ( 0 0 1 ) ( 0.2500000 ) 4713 4714 cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 4715 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 4716 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4717 4718 4719 isym = 27 90 deg rotation - cart. axis [0,-1,0] 4720 4721 cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 ) 4722 ( 0 0 1 ) ( 0.2500000 ) 4723 ( -1 0 1 ) ( 0.2500000 ) 4724 4725 cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 4726 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 4727 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4728 4729 4730 isym = 28 90 deg rotation - cart. axis [0,0,-1] 4731 4732 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 4733 ( 0 1 -1 ) ( 0.2500000 ) 4734 ( -1 1 0 ) ( 0.2500000 ) 4735 4736 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 4737 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4738 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 4739 4740 4741 isym = 29 180 deg rotation - cart. axis [1,0,0] 4742 4743 cryst. s(29) = ( 0 -1 1 ) 4744 ( 0 -1 0 ) 4745 ( 1 -1 0 ) 4746 4747 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 4748 ( 0.0000000 -1.0000000 0.0000000 ) 4749 ( 0.0000000 0.0000000 -1.0000000 ) 4750 4751 4752 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 4753 4754 cryst. s(30) = ( 1 0 -1 ) 4755 ( 0 1 -1 ) 4756 ( 0 0 -1 ) 4757 4758 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 4759 ( 1.0000000 0.0000000 0.0000000 ) 4760 ( 0.0000000 0.0000000 1.0000000 ) 4761 4762 4763 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 4764 4765 cryst. s(31) = ( 0 -1 0 ) 4766 ( 0 -1 1 ) 4767 ( 1 -1 0 ) 4768 4769 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 4770 ( 1.0000000 0.0000000 0.0000000 ) 4771 ( 0.0000000 0.0000000 -1.0000000 ) 4772 4773 4774 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 4775 4776 cryst. s(32) = ( -1 0 1 ) 4777 ( -1 0 0 ) 4778 ( -1 1 0 ) 4779 4780 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 4781 ( -1.0000000 0.0000000 0.0000000 ) 4782 ( 0.0000000 0.0000000 -1.0000000 ) 4783 4784 4785 isym = 33 90 deg rotation - cart. axis [0,0,1] 4786 4787 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 4788 ( 1 0 0 ) ( 0.2500000 ) 4789 ( 1 -1 0 ) ( 0.2500000 ) 4790 4791 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 4792 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4793 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 4794 4795 4796 isym = 34 180 deg rotation - cart. axis [1,1,0] 4797 4798 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 4799 ( -1 0 0 ) ( 0.2500000 ) 4800 ( 0 0 -1 ) ( 0.2500000 ) 4801 4802 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 4803 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4804 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4805 4806 4807 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 4808 4809 cryst. s(35) = ( 0 -1 1 ) 4810 ( 1 -1 0 ) 4811 ( 0 -1 0 ) 4812 4813 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 4814 ( 0.0000000 -1.0000000 0.0000000 ) 4815 ( 1.0000000 0.0000000 0.0000000 ) 4816 4817 4818 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 4819 4820 cryst. s(36) = ( 0 1 -1 ) 4821 ( 0 0 -1 ) 4822 ( 1 0 -1 ) 4823 4824 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 4825 ( 0.0000000 -1.0000000 0.0000000 ) 4826 ( -1.0000000 0.0000000 0.0000000 ) 4827 4828 4829 isym = 37 180 deg rotation - cart. axis [1,-1,0] 4830 4831 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 4832 ( 0 -1 1 ) ( 0.2500000 ) 4833 ( 0 0 1 ) ( 0.2500000 ) 4834 4835 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 4836 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4837 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4838 4839 4840 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 4841 4842 cryst. s(38) = ( 0 0 1 ) 4843 ( 0 1 0 ) 4844 ( 1 0 0 ) 4845 4846 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 4847 ( 0.0000000 0.0000000 1.0000000 ) 4848 ( 0.0000000 1.0000000 0.0000000 ) 4849 4850 4851 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 4852 4853 cryst. s(39) = ( 0 0 -1 ) 4854 ( 1 0 -1 ) 4855 ( 0 1 -1 ) 4856 4857 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 4858 ( 0.0000000 0.0000000 -1.0000000 ) 4859 ( 0.0000000 1.0000000 0.0000000 ) 4860 4861 4862 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 4863 4864 cryst. s(40) = ( -1 1 0 ) 4865 ( -1 0 1 ) 4866 ( -1 0 0 ) 4867 4868 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 4869 ( 0.0000000 0.0000000 1.0000000 ) 4870 ( 0.0000000 -1.0000000 0.0000000 ) 4871 4872 4873 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 4874 4875 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 4876 ( 1 -1 0 ) ( 0.2500000 ) 4877 ( 1 0 0 ) ( 0.2500000 ) 4878 4879 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 4880 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4881 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4882 4883 4884 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 4885 4886 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 4887 ( 0 0 -1 ) ( 0.2500000 ) 4888 ( -1 0 0 ) ( 0.2500000 ) 4889 4890 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 4891 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 4892 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4893 4894 4895 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 4896 4897 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 4898 ( 0 0 1 ) ( 0.2500000 ) 4899 ( 0 -1 1 ) ( 0.2500000 ) 4900 4901 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 4902 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 4903 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4904 4905 4906 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 4907 4908 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 4909 ( -1 1 0 ) ( 0.2500000 ) 4910 ( 0 1 -1 ) ( 0.2500000 ) 4911 4912 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 4913 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 4914 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4915 4916 4917 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 4918 4919 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 4920 ( 0 -1 1 ) ( 0.2500000 ) 4921 ( -1 0 1 ) ( 0.2500000 ) 4922 4923 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 4924 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4925 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 4926 4927 4928 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 4929 4930 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 4931 ( 1 0 0 ) ( 0.2500000 ) 4932 ( 1 0 -1 ) ( 0.2500000 ) 4933 4934 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 4935 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4936 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 4937 4938 4939 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 4940 4941 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 4942 ( -1 0 0 ) ( 0.2500000 ) 4943 ( 0 -1 0 ) ( 0.2500000 ) 4944 4945 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 4946 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4947 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 4948 4949 4950 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 4951 4952 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 4953 ( 0 1 -1 ) ( 0.2500000 ) 4954 ( 0 1 0 ) ( 0.2500000 ) 4955 4956 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 4957 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 4958 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 4959 4960 iq, i, isym, nog, non_symmorphic 4961 6 1 11 T T 4962 6 2 12 T T 4963 6 3 15 T T 4964 6 4 33 T T 4965 6 5 43 T T 4966 6 6 47 T T 4967 Frequencies of the matrix for the first q in the star (cm^{-1}) 4968 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 4969 Frequencies of the matrix for the first q in the star (meV) 4970 61.60143 61.60143 109.66160 139.04879 139.04879 155.07305 4971 0.0000000000 0.0000000000 4972 0.0000000000 0.0000000000 4973 0.0000000000 0.0000000000 4974 0.0000000000 0.0000000000 4975 -0.0000000000 0.0000000000 4976 -0.0000000000 0.0000000000 4977 0.0000000000 0.0000000000 4978 0.0000000000 0.0000000000 4979 0.0000000000 0.0000000000 4980 -0.0000000000 0.0000000000 4981 0.0000000000 0.0000000000 4982 -0.0000000000 0.0000000000 4983 0.0000000000 0.0000000000 4984 0.0000000000 0.0000000000 4985 0.0000000000 0.0000000000 4986 -0.0000000000 0.0000000000 4987 -0.0000000000 0.0000000000 4988 0.0000000000 0.0000000000 4989 0.0000000000 0.0000000000 4990 0.0000000000 0.0000000000 4991 0.0000000000 0.0000000000 4992 0.0000000000 0.0000000000 4993 0.0000000000 0.0000000000 4994 0.0000000000 0.0000000000 4995 0.0000000000 0.0000000000 4996 0.0000000000 0.0000000000 4997 0.0000000000 0.0000000000 4998 0.0000000000 0.0000000000 4999 0.0000000000 0.0000000000 5000 0.0000000000 0.0000000000 5001 0.0000000000 0.0000000000 5002 0.0000000000 0.0000000000 5003 0.0000000000 0.0000000000 5004 0.0000000000 0.0000000000 5005 0.0000000000 0.0000000000 5006 0.0000000000 0.0000000000 5007 Frequencies of the matrix for the current q in the star (cm^{-1}) 5008 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 5009 q( 8 ) = ( 0.3333333 -0.3333333 -0.3333333 ) 5010 s frac. trans. 5011 5012 isym = 1 identity 5013 5014 cryst. s( 1) = ( 1 0 0 ) 5015 ( 0 1 0 ) 5016 ( 0 0 1 ) 5017 5018 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 5019 ( 0.0000000 1.0000000 0.0000000 ) 5020 ( 0.0000000 0.0000000 1.0000000 ) 5021 5022 5023 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 5024 5025 cryst. s( 2) = ( -1 0 0 ) 5026 ( -1 1 0 ) 5027 ( -1 0 1 ) 5028 5029 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 5030 ( 0.0000000 1.0000000 0.0000000 ) 5031 ( 1.0000000 0.0000000 0.0000000 ) 5032 5033 5034 isym = 3 120 deg rotation - cart. axis [-1,1,-1] 5035 5036 cryst. s( 3) = ( -1 1 0 ) 5037 ( -1 0 0 ) 5038 ( -1 0 1 ) 5039 5040 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) 5041 ( -1.0000000 0.0000000 0.0000000 ) 5042 ( 0.0000000 -1.0000000 0.0000000 ) 5043 5044 5045 isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] 5046 5047 cryst. s( 4) = ( 0 1 0 ) 5048 ( 1 0 0 ) 5049 ( 0 0 1 ) 5050 5051 cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) 5052 ( -1.0000000 0.0000000 0.0000000 ) 5053 ( 0.0000000 0.0000000 1.0000000 ) 5054 5055 5056 isym = 5 120 deg rotation - cart. axis [1,-1,1] 5057 5058 cryst. s( 5) = ( 0 -1 0 ) 5059 ( 1 -1 0 ) 5060 ( 0 -1 1 ) 5061 5062 cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 ) 5063 ( 0.0000000 0.0000000 -1.0000000 ) 5064 ( 1.0000000 0.0000000 0.0000000 ) 5065 5066 5067 isym = 6 inv. 180 deg rotation - cart. axis [0,1,1] 5068 5069 cryst. s( 6) = ( 1 -1 0 ) 5070 ( 0 -1 0 ) 5071 ( 0 -1 1 ) 5072 5073 cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) 5074 ( 0.0000000 0.0000000 -1.0000000 ) 5075 ( 0.0000000 -1.0000000 0.0000000 ) 5076 5077 5078 isym = 7 inv. 180 deg rotation - cart. axis [1,0,0] 5079 5080 cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 ) 5081 ( 0 1 0 ) ( 0.2500000 ) 5082 ( -1 1 0 ) ( 0.2500000 ) 5083 5084 cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5085 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5086 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5087 5088 5089 isym = 8 inv. 180 deg rotation - cart. axis [1,0,1] 5090 5091 cryst. s( 8) = ( 1 0 0 ) 5092 ( 0 0 1 ) 5093 ( 0 1 0 ) 5094 5095 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) 5096 ( 0.0000000 1.0000000 0.0000000 ) 5097 ( -1.0000000 0.0000000 0.0000000 ) 5098 5099 5100 isym = 9 90 deg rotation - cart. axis [0,1,0] 5101 5102 cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 ) 5103 ( -1 1 0 ) ( 0.2500000 ) 5104 ( 0 1 0 ) ( 0.2500000 ) 5105 5106 cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 5107 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5108 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5109 5110 5111 isym = 10 180 deg rotation - cart. axis [-1,0,1] 5112 5113 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 5114 ( 1 -1 0 ) ( 0.2500000 ) 5115 ( 1 0 -1 ) ( 0.2500000 ) 5116 5117 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 5118 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5119 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5120 5121 5122 isym = 11 180 deg rotation - cart. axis [1,0,1] 5123 5124 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 5125 ( 0 0 -1 ) ( 0.2500000 ) 5126 ( 0 -1 0 ) ( 0.2500000 ) 5127 5128 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 5129 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5130 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5131 5132 5133 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 5134 5135 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 5136 ( 1 0 -1 ) ( 0.2500000 ) 5137 ( 1 -1 0 ) ( 0.2500000 ) 5138 5139 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5140 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5141 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5142 5143 5144 isym = 13 180 deg rotation - cart. axis [0,1,1] 5145 5146 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 5147 ( 0 1 0 ) ( 0.2500000 ) 5148 ( 0 1 -1 ) ( 0.2500000 ) 5149 5150 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5151 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5152 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5153 5154 5155 isym = 14 180 deg rotation - cart. axis [0,1,-1] 5156 5157 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 5158 ( 0 -1 0 ) ( 0.2500000 ) 5159 ( -1 0 0 ) ( 0.2500000 ) 5160 5161 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5162 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5163 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5164 5165 5166 isym = 15 90 deg rotation - cart. axis [-1,0,0] 5167 5168 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 5169 ( -1 0 1 ) ( 0.2500000 ) 5170 ( 0 -1 1 ) ( 0.2500000 ) 5171 5172 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5173 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5174 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5175 5176 5177 isym = 16 90 deg rotation - cart. axis [1,0,0] 5178 5179 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 5180 ( 1 0 -1 ) ( 0.2500000 ) 5181 ( 1 0 0 ) ( 0.2500000 ) 5182 5183 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5184 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5185 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5186 5187 5188 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 5189 5190 cryst. s(17) = ( -1 0 1 ) 5191 ( -1 1 0 ) 5192 ( -1 0 0 ) 5193 5194 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 5195 ( 0.0000000 0.0000000 1.0000000 ) 5196 ( 1.0000000 0.0000000 0.0000000 ) 5197 5198 5199 isym = 18 120 deg rotation - cart. axis [-1,1,1] 5200 5201 cryst. s(18) = ( 0 1 0 ) 5202 ( 0 0 1 ) 5203 ( 1 0 0 ) 5204 5205 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 5206 ( 0.0000000 0.0000000 1.0000000 ) 5207 ( -1.0000000 0.0000000 0.0000000 ) 5208 5209 5210 isym = 19 120 deg rotation - cart. axis [1,1,-1] 5211 5212 cryst. s(19) = ( 1 0 -1 ) 5213 ( 0 0 -1 ) 5214 ( 0 1 -1 ) 5215 5216 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 5217 ( 0.0000000 0.0000000 -1.0000000 ) 5218 ( -1.0000000 0.0000000 0.0000000 ) 5219 5220 5221 isym = 20 180 deg rotation - cart. axis [0,0,1] 5222 5223 cryst. s(20) = ( 0 1 -1 ) 5224 ( 1 0 -1 ) 5225 ( 0 0 -1 ) 5226 5227 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 5228 ( 0.0000000 -1.0000000 0.0000000 ) 5229 ( 0.0000000 0.0000000 1.0000000 ) 5230 5231 5232 isym = 21 120 deg rotation - cart. axis [1,1,1] 5233 5234 cryst. s(21) = ( 0 0 -1 ) 5235 ( 0 1 -1 ) 5236 ( 1 0 -1 ) 5237 5238 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 5239 ( 1.0000000 0.0000000 0.0000000 ) 5240 ( 0.0000000 1.0000000 0.0000000 ) 5241 5242 5243 isym = 22 180 deg rotation - cart. axis [0,1,0] 5244 5245 cryst. s(22) = ( -1 0 0 ) 5246 ( -1 0 1 ) 5247 ( -1 1 0 ) 5248 5249 cart. s(22) = ( -1.0000000 0.0000000 0.0000000 ) 5250 ( 0.0000000 1.0000000 0.0000000 ) 5251 ( 0.0000000 0.0000000 -1.0000000 ) 5252 5253 5254 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 5255 5256 cryst. s(23) = ( 0 0 1 ) 5257 ( 1 0 0 ) 5258 ( 0 1 0 ) 5259 5260 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 5261 ( -1.0000000 0.0000000 0.0000000 ) 5262 ( 0.0000000 1.0000000 0.0000000 ) 5263 5264 5265 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 5266 5267 cryst. s(24) = ( 1 -1 0 ) 5268 ( 0 -1 1 ) 5269 ( 0 -1 0 ) 5270 5271 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 5272 ( 1.0000000 0.0000000 0.0000000 ) 5273 ( 0.0000000 -1.0000000 0.0000000 ) 5274 5275 5276 isym = 25 inversion 5277 5278 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 5279 ( 0 -1 0 ) ( 0.2500000 ) 5280 ( 0 0 -1 ) ( 0.2500000 ) 5281 5282 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5283 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5284 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5285 5286 5287 isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] 5288 5289 cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 ) 5290 ( -1 0 1 ) ( 0.2500000 ) 5291 ( 0 0 1 ) ( 0.2500000 ) 5292 5293 cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5294 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5295 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5296 5297 5298 isym = 27 90 deg rotation - cart. axis [0,-1,0] 5299 5300 cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 ) 5301 ( 0 0 1 ) ( 0.2500000 ) 5302 ( -1 0 1 ) ( 0.2500000 ) 5303 5304 cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 5305 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5306 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5307 5308 5309 isym = 28 90 deg rotation - cart. axis [0,0,-1] 5310 5311 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 5312 ( 0 1 -1 ) ( 0.2500000 ) 5313 ( -1 1 0 ) ( 0.2500000 ) 5314 5315 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 5316 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5317 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5318 5319 5320 isym = 29 180 deg rotation - cart. axis [1,0,0] 5321 5322 cryst. s(29) = ( 0 -1 1 ) 5323 ( 0 -1 0 ) 5324 ( 1 -1 0 ) 5325 5326 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 5327 ( 0.0000000 -1.0000000 0.0000000 ) 5328 ( 0.0000000 0.0000000 -1.0000000 ) 5329 5330 5331 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 5332 5333 cryst. s(30) = ( 1 0 -1 ) 5334 ( 0 1 -1 ) 5335 ( 0 0 -1 ) 5336 5337 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 5338 ( 1.0000000 0.0000000 0.0000000 ) 5339 ( 0.0000000 0.0000000 1.0000000 ) 5340 5341 5342 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 5343 5344 cryst. s(31) = ( 0 -1 0 ) 5345 ( 0 -1 1 ) 5346 ( 1 -1 0 ) 5347 5348 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 5349 ( 1.0000000 0.0000000 0.0000000 ) 5350 ( 0.0000000 0.0000000 -1.0000000 ) 5351 5352 5353 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 5354 5355 cryst. s(32) = ( -1 0 1 ) 5356 ( -1 0 0 ) 5357 ( -1 1 0 ) 5358 5359 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 5360 ( -1.0000000 0.0000000 0.0000000 ) 5361 ( 0.0000000 0.0000000 -1.0000000 ) 5362 5363 5364 isym = 33 90 deg rotation - cart. axis [0,0,1] 5365 5366 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 5367 ( 1 0 0 ) ( 0.2500000 ) 5368 ( 1 -1 0 ) ( 0.2500000 ) 5369 5370 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 5371 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5372 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5373 5374 5375 isym = 34 180 deg rotation - cart. axis [1,1,0] 5376 5377 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 5378 ( -1 0 0 ) ( 0.2500000 ) 5379 ( 0 0 -1 ) ( 0.2500000 ) 5380 5381 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 5382 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5383 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5384 5385 5386 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 5387 5388 cryst. s(35) = ( 0 -1 1 ) 5389 ( 1 -1 0 ) 5390 ( 0 -1 0 ) 5391 5392 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 5393 ( 0.0000000 -1.0000000 0.0000000 ) 5394 ( 1.0000000 0.0000000 0.0000000 ) 5395 5396 5397 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 5398 5399 cryst. s(36) = ( 0 1 -1 ) 5400 ( 0 0 -1 ) 5401 ( 1 0 -1 ) 5402 5403 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 5404 ( 0.0000000 -1.0000000 0.0000000 ) 5405 ( -1.0000000 0.0000000 0.0000000 ) 5406 5407 5408 isym = 37 180 deg rotation - cart. axis [1,-1,0] 5409 5410 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 5411 ( 0 -1 1 ) ( 0.2500000 ) 5412 ( 0 0 1 ) ( 0.2500000 ) 5413 5414 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 5415 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5416 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5417 5418 5419 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 5420 5421 cryst. s(38) = ( 0 0 1 ) 5422 ( 0 1 0 ) 5423 ( 1 0 0 ) 5424 5425 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 5426 ( 0.0000000 0.0000000 1.0000000 ) 5427 ( 0.0000000 1.0000000 0.0000000 ) 5428 5429 5430 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 5431 5432 cryst. s(39) = ( 0 0 -1 ) 5433 ( 1 0 -1 ) 5434 ( 0 1 -1 ) 5435 5436 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 5437 ( 0.0000000 0.0000000 -1.0000000 ) 5438 ( 0.0000000 1.0000000 0.0000000 ) 5439 5440 5441 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 5442 5443 cryst. s(40) = ( -1 1 0 ) 5444 ( -1 0 1 ) 5445 ( -1 0 0 ) 5446 5447 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 5448 ( 0.0000000 0.0000000 1.0000000 ) 5449 ( 0.0000000 -1.0000000 0.0000000 ) 5450 5451 5452 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 5453 5454 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 5455 ( 1 -1 0 ) ( 0.2500000 ) 5456 ( 1 0 0 ) ( 0.2500000 ) 5457 5458 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 5459 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5460 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5461 5462 5463 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 5464 5465 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 5466 ( 0 0 -1 ) ( 0.2500000 ) 5467 ( -1 0 0 ) ( 0.2500000 ) 5468 5469 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 5470 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5471 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5472 5473 5474 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 5475 5476 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 5477 ( 0 0 1 ) ( 0.2500000 ) 5478 ( 0 -1 1 ) ( 0.2500000 ) 5479 5480 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 5481 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5482 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5483 5484 5485 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 5486 5487 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 5488 ( -1 1 0 ) ( 0.2500000 ) 5489 ( 0 1 -1 ) ( 0.2500000 ) 5490 5491 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 5492 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5493 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5494 5495 5496 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 5497 5498 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 5499 ( 0 -1 1 ) ( 0.2500000 ) 5500 ( -1 0 1 ) ( 0.2500000 ) 5501 5502 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 5503 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5504 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5505 5506 5507 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 5508 5509 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 5510 ( 1 0 0 ) ( 0.2500000 ) 5511 ( 1 0 -1 ) ( 0.2500000 ) 5512 5513 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 5514 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5515 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5516 5517 5518 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 5519 5520 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 5521 ( -1 0 0 ) ( 0.2500000 ) 5522 ( 0 -1 0 ) ( 0.2500000 ) 5523 5524 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 5525 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5526 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5527 5528 5529 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 5530 5531 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 5532 ( 0 1 -1 ) ( 0.2500000 ) 5533 ( 0 1 0 ) ( 0.2500000 ) 5534 5535 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 5536 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5537 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5538 5539 iq, i, isym, nog, non_symmorphic 5540 7 1 17 T F 5541 7 2 20 T F 5542 7 3 24 T F 5543 7 4 30 T F 5544 7 5 35 T F 5545 7 6 40 T F 5546 Frequencies of the matrix for the first q in the star (cm^{-1}) 5547 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 5548 Frequencies of the matrix for the first q in the star (meV) 5549 61.60143 61.60143 109.66160 139.04879 139.04879 155.07305 5550 0.0000000000 0.0000000000 5551 0.0000000000 0.0000000000 5552 0.0000000000 0.0000000000 5553 0.0000000000 0.0000000000 5554 0.0000000000 0.0000000000 5555 0.0000000000 0.0000000000 5556 0.0000000000 0.0000000000 5557 0.0000000000 0.0000000000 5558 0.0000000000 0.0000000000 5559 0.0000000000 0.0000000000 5560 0.0000000000 0.0000000000 5561 0.0000000000 0.0000000000 5562 0.0000000000 0.0000000000 5563 0.0000000000 0.0000000000 5564 0.0000000000 0.0000000000 5565 0.0000000000 0.0000000000 5566 0.0000000000 0.0000000000 5567 0.0000000000 0.0000000000 5568 0.0000000000 0.0000000000 5569 0.0000000000 0.0000000000 5570 0.0000000000 0.0000000000 5571 0.0000000000 0.0000000000 5572 0.0000000000 0.0000000000 5573 0.0000000000 0.0000000000 5574 0.0000000000 0.0000000000 5575 0.0000000000 0.0000000000 5576 0.0000000000 0.0000000000 5577 0.0000000000 0.0000000000 5578 0.0000000000 0.0000000000 5579 0.0000000000 0.0000000000 5580 0.0000000000 0.0000000000 5581 0.0000000000 0.0000000000 5582 0.0000000000 0.0000000000 5583 0.0000000000 0.0000000000 5584 0.0000000000 0.0000000000 5585 0.0000000000 0.0000000000 5586 Frequencies of the matrix for the current q in the star (cm^{-1}) 5587 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 5588 q( 9 ) = ( -0.3333333 -0.3333333 0.3333333 ) 5589 s frac. trans. 5590 5591 isym = 1 identity 5592 5593 cryst. s( 1) = ( 1 0 0 ) 5594 ( 0 1 0 ) 5595 ( 0 0 1 ) 5596 5597 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 5598 ( 0.0000000 1.0000000 0.0000000 ) 5599 ( 0.0000000 0.0000000 1.0000000 ) 5600 5601 5602 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 5603 5604 cryst. s( 2) = ( -1 0 0 ) 5605 ( -1 1 0 ) 5606 ( -1 0 1 ) 5607 5608 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 5609 ( 0.0000000 1.0000000 0.0000000 ) 5610 ( 1.0000000 0.0000000 0.0000000 ) 5611 5612 5613 isym = 3 120 deg rotation - cart. axis [-1,1,-1] 5614 5615 cryst. s( 3) = ( -1 1 0 ) 5616 ( -1 0 0 ) 5617 ( -1 0 1 ) 5618 5619 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) 5620 ( -1.0000000 0.0000000 0.0000000 ) 5621 ( 0.0000000 -1.0000000 0.0000000 ) 5622 5623 5624 isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] 5625 5626 cryst. s( 4) = ( 0 1 0 ) 5627 ( 1 0 0 ) 5628 ( 0 0 1 ) 5629 5630 cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) 5631 ( -1.0000000 0.0000000 0.0000000 ) 5632 ( 0.0000000 0.0000000 1.0000000 ) 5633 5634 5635 isym = 5 120 deg rotation - cart. axis [1,-1,1] 5636 5637 cryst. s( 5) = ( 0 -1 0 ) 5638 ( 1 -1 0 ) 5639 ( 0 -1 1 ) 5640 5641 cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 ) 5642 ( 0.0000000 0.0000000 -1.0000000 ) 5643 ( 1.0000000 0.0000000 0.0000000 ) 5644 5645 5646 isym = 6 inv. 180 deg rotation - cart. axis [0,1,1] 5647 5648 cryst. s( 6) = ( 1 -1 0 ) 5649 ( 0 -1 0 ) 5650 ( 0 -1 1 ) 5651 5652 cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) 5653 ( 0.0000000 0.0000000 -1.0000000 ) 5654 ( 0.0000000 -1.0000000 0.0000000 ) 5655 5656 5657 isym = 7 inv. 180 deg rotation - cart. axis [1,0,0] 5658 5659 cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 ) 5660 ( 0 1 0 ) ( 0.2500000 ) 5661 ( -1 1 0 ) ( 0.2500000 ) 5662 5663 cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5664 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5665 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5666 5667 5668 isym = 8 inv. 180 deg rotation - cart. axis [1,0,1] 5669 5670 cryst. s( 8) = ( 1 0 0 ) 5671 ( 0 0 1 ) 5672 ( 0 1 0 ) 5673 5674 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) 5675 ( 0.0000000 1.0000000 0.0000000 ) 5676 ( -1.0000000 0.0000000 0.0000000 ) 5677 5678 5679 isym = 9 90 deg rotation - cart. axis [0,1,0] 5680 5681 cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 ) 5682 ( -1 1 0 ) ( 0.2500000 ) 5683 ( 0 1 0 ) ( 0.2500000 ) 5684 5685 cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 5686 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5687 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5688 5689 5690 isym = 10 180 deg rotation - cart. axis [-1,0,1] 5691 5692 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 5693 ( 1 -1 0 ) ( 0.2500000 ) 5694 ( 1 0 -1 ) ( 0.2500000 ) 5695 5696 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 5697 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5698 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5699 5700 5701 isym = 11 180 deg rotation - cart. axis [1,0,1] 5702 5703 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 5704 ( 0 0 -1 ) ( 0.2500000 ) 5705 ( 0 -1 0 ) ( 0.2500000 ) 5706 5707 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 5708 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5709 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5710 5711 5712 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 5713 5714 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 5715 ( 1 0 -1 ) ( 0.2500000 ) 5716 ( 1 -1 0 ) ( 0.2500000 ) 5717 5718 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5719 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5720 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5721 5722 5723 isym = 13 180 deg rotation - cart. axis [0,1,1] 5724 5725 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 5726 ( 0 1 0 ) ( 0.2500000 ) 5727 ( 0 1 -1 ) ( 0.2500000 ) 5728 5729 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5730 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5731 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5732 5733 5734 isym = 14 180 deg rotation - cart. axis [0,1,-1] 5735 5736 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 5737 ( 0 -1 0 ) ( 0.2500000 ) 5738 ( -1 0 0 ) ( 0.2500000 ) 5739 5740 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5741 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5742 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5743 5744 5745 isym = 15 90 deg rotation - cart. axis [-1,0,0] 5746 5747 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 5748 ( -1 0 1 ) ( 0.2500000 ) 5749 ( 0 -1 1 ) ( 0.2500000 ) 5750 5751 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5752 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5753 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5754 5755 5756 isym = 16 90 deg rotation - cart. axis [1,0,0] 5757 5758 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 5759 ( 1 0 -1 ) ( 0.2500000 ) 5760 ( 1 0 0 ) ( 0.2500000 ) 5761 5762 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5763 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5764 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5765 5766 5767 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 5768 5769 cryst. s(17) = ( -1 0 1 ) 5770 ( -1 1 0 ) 5771 ( -1 0 0 ) 5772 5773 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 5774 ( 0.0000000 0.0000000 1.0000000 ) 5775 ( 1.0000000 0.0000000 0.0000000 ) 5776 5777 5778 isym = 18 120 deg rotation - cart. axis [-1,1,1] 5779 5780 cryst. s(18) = ( 0 1 0 ) 5781 ( 0 0 1 ) 5782 ( 1 0 0 ) 5783 5784 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 5785 ( 0.0000000 0.0000000 1.0000000 ) 5786 ( -1.0000000 0.0000000 0.0000000 ) 5787 5788 5789 isym = 19 120 deg rotation - cart. axis [1,1,-1] 5790 5791 cryst. s(19) = ( 1 0 -1 ) 5792 ( 0 0 -1 ) 5793 ( 0 1 -1 ) 5794 5795 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 5796 ( 0.0000000 0.0000000 -1.0000000 ) 5797 ( -1.0000000 0.0000000 0.0000000 ) 5798 5799 5800 isym = 20 180 deg rotation - cart. axis [0,0,1] 5801 5802 cryst. s(20) = ( 0 1 -1 ) 5803 ( 1 0 -1 ) 5804 ( 0 0 -1 ) 5805 5806 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 5807 ( 0.0000000 -1.0000000 0.0000000 ) 5808 ( 0.0000000 0.0000000 1.0000000 ) 5809 5810 5811 isym = 21 120 deg rotation - cart. axis [1,1,1] 5812 5813 cryst. s(21) = ( 0 0 -1 ) 5814 ( 0 1 -1 ) 5815 ( 1 0 -1 ) 5816 5817 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 5818 ( 1.0000000 0.0000000 0.0000000 ) 5819 ( 0.0000000 1.0000000 0.0000000 ) 5820 5821 5822 isym = 22 180 deg rotation - cart. axis [0,1,0] 5823 5824 cryst. s(22) = ( -1 0 0 ) 5825 ( -1 0 1 ) 5826 ( -1 1 0 ) 5827 5828 cart. s(22) = ( -1.0000000 0.0000000 0.0000000 ) 5829 ( 0.0000000 1.0000000 0.0000000 ) 5830 ( 0.0000000 0.0000000 -1.0000000 ) 5831 5832 5833 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 5834 5835 cryst. s(23) = ( 0 0 1 ) 5836 ( 1 0 0 ) 5837 ( 0 1 0 ) 5838 5839 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 5840 ( -1.0000000 0.0000000 0.0000000 ) 5841 ( 0.0000000 1.0000000 0.0000000 ) 5842 5843 5844 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 5845 5846 cryst. s(24) = ( 1 -1 0 ) 5847 ( 0 -1 1 ) 5848 ( 0 -1 0 ) 5849 5850 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 5851 ( 1.0000000 0.0000000 0.0000000 ) 5852 ( 0.0000000 -1.0000000 0.0000000 ) 5853 5854 5855 isym = 25 inversion 5856 5857 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 5858 ( 0 -1 0 ) ( 0.2500000 ) 5859 ( 0 0 -1 ) ( 0.2500000 ) 5860 5861 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5862 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 5863 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5864 5865 5866 isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] 5867 5868 cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 ) 5869 ( -1 0 1 ) ( 0.2500000 ) 5870 ( 0 0 1 ) ( 0.2500000 ) 5871 5872 cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 5873 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5874 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5875 5876 5877 isym = 27 90 deg rotation - cart. axis [0,-1,0] 5878 5879 cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 ) 5880 ( 0 0 1 ) ( 0.2500000 ) 5881 ( -1 0 1 ) ( 0.2500000 ) 5882 5883 cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 5884 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 5885 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5886 5887 5888 isym = 28 90 deg rotation - cart. axis [0,0,-1] 5889 5890 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 5891 ( 0 1 -1 ) ( 0.2500000 ) 5892 ( -1 1 0 ) ( 0.2500000 ) 5893 5894 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 5895 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5896 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5897 5898 5899 isym = 29 180 deg rotation - cart. axis [1,0,0] 5900 5901 cryst. s(29) = ( 0 -1 1 ) 5902 ( 0 -1 0 ) 5903 ( 1 -1 0 ) 5904 5905 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 5906 ( 0.0000000 -1.0000000 0.0000000 ) 5907 ( 0.0000000 0.0000000 -1.0000000 ) 5908 5909 5910 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 5911 5912 cryst. s(30) = ( 1 0 -1 ) 5913 ( 0 1 -1 ) 5914 ( 0 0 -1 ) 5915 5916 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 5917 ( 1.0000000 0.0000000 0.0000000 ) 5918 ( 0.0000000 0.0000000 1.0000000 ) 5919 5920 5921 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 5922 5923 cryst. s(31) = ( 0 -1 0 ) 5924 ( 0 -1 1 ) 5925 ( 1 -1 0 ) 5926 5927 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 5928 ( 1.0000000 0.0000000 0.0000000 ) 5929 ( 0.0000000 0.0000000 -1.0000000 ) 5930 5931 5932 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 5933 5934 cryst. s(32) = ( -1 0 1 ) 5935 ( -1 0 0 ) 5936 ( -1 1 0 ) 5937 5938 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 5939 ( -1.0000000 0.0000000 0.0000000 ) 5940 ( 0.0000000 0.0000000 -1.0000000 ) 5941 5942 5943 isym = 33 90 deg rotation - cart. axis [0,0,1] 5944 5945 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 5946 ( 1 0 0 ) ( 0.2500000 ) 5947 ( 1 -1 0 ) ( 0.2500000 ) 5948 5949 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 5950 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5951 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 5952 5953 5954 isym = 34 180 deg rotation - cart. axis [1,1,0] 5955 5956 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 5957 ( -1 0 0 ) ( 0.2500000 ) 5958 ( 0 0 -1 ) ( 0.2500000 ) 5959 5960 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 5961 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5962 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5963 5964 5965 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 5966 5967 cryst. s(35) = ( 0 -1 1 ) 5968 ( 1 -1 0 ) 5969 ( 0 -1 0 ) 5970 5971 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 5972 ( 0.0000000 -1.0000000 0.0000000 ) 5973 ( 1.0000000 0.0000000 0.0000000 ) 5974 5975 5976 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 5977 5978 cryst. s(36) = ( 0 1 -1 ) 5979 ( 0 0 -1 ) 5980 ( 1 0 -1 ) 5981 5982 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 5983 ( 0.0000000 -1.0000000 0.0000000 ) 5984 ( -1.0000000 0.0000000 0.0000000 ) 5985 5986 5987 isym = 37 180 deg rotation - cart. axis [1,-1,0] 5988 5989 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 5990 ( 0 -1 1 ) ( 0.2500000 ) 5991 ( 0 0 1 ) ( 0.2500000 ) 5992 5993 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 5994 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 5995 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 5996 5997 5998 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 5999 6000 cryst. s(38) = ( 0 0 1 ) 6001 ( 0 1 0 ) 6002 ( 1 0 0 ) 6003 6004 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 6005 ( 0.0000000 0.0000000 1.0000000 ) 6006 ( 0.0000000 1.0000000 0.0000000 ) 6007 6008 6009 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 6010 6011 cryst. s(39) = ( 0 0 -1 ) 6012 ( 1 0 -1 ) 6013 ( 0 1 -1 ) 6014 6015 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 6016 ( 0.0000000 0.0000000 -1.0000000 ) 6017 ( 0.0000000 1.0000000 0.0000000 ) 6018 6019 6020 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 6021 6022 cryst. s(40) = ( -1 1 0 ) 6023 ( -1 0 1 ) 6024 ( -1 0 0 ) 6025 6026 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 6027 ( 0.0000000 0.0000000 1.0000000 ) 6028 ( 0.0000000 -1.0000000 0.0000000 ) 6029 6030 6031 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 6032 6033 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 6034 ( 1 -1 0 ) ( 0.2500000 ) 6035 ( 1 0 0 ) ( 0.2500000 ) 6036 6037 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 6038 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 6039 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6040 6041 6042 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 6043 6044 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 6045 ( 0 0 -1 ) ( 0.2500000 ) 6046 ( -1 0 0 ) ( 0.2500000 ) 6047 6048 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 6049 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 6050 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6051 6052 6053 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 6054 6055 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 6056 ( 0 0 1 ) ( 0.2500000 ) 6057 ( 0 -1 1 ) ( 0.2500000 ) 6058 6059 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 6060 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6061 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6062 6063 6064 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 6065 6066 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 6067 ( -1 1 0 ) ( 0.2500000 ) 6068 ( 0 1 -1 ) ( 0.2500000 ) 6069 6070 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 6071 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6072 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6073 6074 6075 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 6076 6077 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 6078 ( 0 -1 1 ) ( 0.2500000 ) 6079 ( -1 0 1 ) ( 0.2500000 ) 6080 6081 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 6082 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6083 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6084 6085 6086 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 6087 6088 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 6089 ( 1 0 0 ) ( 0.2500000 ) 6090 ( 1 0 -1 ) ( 0.2500000 ) 6091 6092 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 6093 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6094 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6095 6096 6097 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 6098 6099 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 6100 ( -1 0 0 ) ( 0.2500000 ) 6101 ( 0 -1 0 ) ( 0.2500000 ) 6102 6103 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 6104 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6105 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6106 6107 6108 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 6109 6110 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 6111 ( 0 1 -1 ) ( 0.2500000 ) 6112 ( 0 1 0 ) ( 0.2500000 ) 6113 6114 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 6115 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6116 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6117 6118 iq, i, isym, nog, non_symmorphic 6119 8 1 18 T F 6120 8 2 21 T F 6121 8 3 29 T F 6122 8 4 31 T F 6123 8 5 36 T F 6124 8 6 38 T F 6125 Frequencies of the matrix for the first q in the star (cm^{-1}) 6126 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 6127 Frequencies of the matrix for the first q in the star (meV) 6128 61.60143 61.60143 109.66160 139.04879 139.04879 155.07305 6129 0.0000000000 0.0000000000 6130 0.0000000000 0.0000000000 6131 0.0000000000 0.0000000000 6132 0.0000000000 0.0000000000 6133 0.0000000000 0.0000000000 6134 0.0000000000 0.0000000000 6135 0.0000000000 0.0000000000 6136 0.0000000000 0.0000000000 6137 0.0000000000 0.0000000000 6138 0.0000000000 0.0000000000 6139 0.0000000000 0.0000000000 6140 0.0000000000 0.0000000000 6141 0.0000000000 0.0000000000 6142 0.0000000000 0.0000000000 6143 0.0000000000 0.0000000000 6144 0.0000000000 0.0000000000 6145 0.0000000000 0.0000000000 6146 0.0000000000 0.0000000000 6147 0.0000000000 0.0000000000 6148 0.0000000000 0.0000000000 6149 0.0000000000 0.0000000000 6150 0.0000000000 0.0000000000 6151 0.0000000000 0.0000000000 6152 0.0000000000 0.0000000000 6153 0.0000000000 0.0000000000 6154 0.0000000000 0.0000000000 6155 0.0000000000 0.0000000000 6156 0.0000000000 0.0000000000 6157 0.0000000000 0.0000000000 6158 0.0000000000 0.0000000000 6159 0.0000000000 0.0000000000 6160 0.0000000000 0.0000000000 6161 0.0000000000 0.0000000000 6162 0.0000000000 0.0000000000 6163 0.0000000000 0.0000000000 6164 0.0000000000 0.0000000000 6165 Frequencies of the matrix for the current q in the star (cm^{-1}) 6166 496.84908 496.84908 884.48046 1121.50417 1121.50417 1250.74846 6167 6168 6169 =================================================================== 6170 irreducible q point # 3 6171 =================================================================== 6172 6173 Symmetries of small group of q: 8 6174 6175 Number of q in the star = 6 6176 List of q in the star: 6177 1 0.000000000 0.666666667 0.000000000 6178 2 -0.666666667 0.000000000 0.000000000 6179 3 0.000000000 -0.666666667 0.000000000 6180 4 0.000000000 0.000000000 0.666666667 6181 5 0.000000000 0.000000000 -0.666666667 6182 6 0.666666667 0.000000000 0.000000000 6183 Frequencies of the matrix for the current q in the star (cm^-1) 6184 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 6185 Frequencies of the matrix for the current q in the star (cm^-1) 6186 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 6187 Frequencies of the matrix for the current q in the star (cm^-1) 6188 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 6189 Frequencies of the matrix for the current q in the star (cm^-1) 6190 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 6191 Frequencies of the matrix for the current q in the star (cm^-1) 6192 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 6193 Frequencies of the matrix for the current q in the star (cm^-1) 6194 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 6195 6196 q( 10 ) = ( 0.0000000 0.6666667 0.0000000 ) 6197 s frac. trans. 6198 6199 isym = 1 identity 6200 6201 cryst. s( 1) = ( 1 0 0 ) 6202 ( 0 1 0 ) 6203 ( 0 0 1 ) 6204 6205 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 6206 ( 0.0000000 1.0000000 0.0000000 ) 6207 ( 0.0000000 0.0000000 1.0000000 ) 6208 6209 6210 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 6211 6212 cryst. s( 2) = ( -1 0 0 ) 6213 ( -1 1 0 ) 6214 ( -1 0 1 ) 6215 6216 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 6217 ( 0.0000000 1.0000000 0.0000000 ) 6218 ( 1.0000000 0.0000000 0.0000000 ) 6219 6220 6221 isym = 3 inv. 180 deg rotation - cart. axis [1,0,0] 6222 6223 cryst. s( 3) = ( 0 1 -1 ) f =( 0.2500000 ) 6224 ( 0 1 0 ) ( 0.2500000 ) 6225 ( -1 1 0 ) ( 0.2500000 ) 6226 6227 cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6228 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6229 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6230 6231 6232 isym = 4 inv. 180 deg rotation - cart. axis [1,0,1] 6233 6234 cryst. s( 4) = ( 1 0 0 ) 6235 ( 0 0 1 ) 6236 ( 0 1 0 ) 6237 6238 cart. s( 4) = ( 0.0000000 0.0000000 -1.0000000 ) 6239 ( 0.0000000 1.0000000 0.0000000 ) 6240 ( -1.0000000 0.0000000 0.0000000 ) 6241 6242 6243 isym = 5 90 deg rotation - cart. axis [0,1,0] 6244 6245 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 6246 ( -1 1 0 ) ( 0.2500000 ) 6247 ( 0 1 0 ) ( 0.2500000 ) 6248 6249 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 6250 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6251 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6252 6253 6254 isym = 6 180 deg rotation - cart. axis [0,1,0] 6255 6256 cryst. s( 6) = ( -1 0 0 ) 6257 ( -1 0 1 ) 6258 ( -1 1 0 ) 6259 6260 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 6261 ( 0.0000000 1.0000000 0.0000000 ) 6262 ( 0.0000000 0.0000000 -1.0000000 ) 6263 6264 6265 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 6266 6267 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 6268 ( -1 0 1 ) ( 0.2500000 ) 6269 ( 0 0 1 ) ( 0.2500000 ) 6270 6271 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6272 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6273 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 6274 6275 6276 isym = 8 90 deg rotation - cart. axis [0,-1,0] 6277 6278 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 6279 ( 0 0 1 ) ( 0.2500000 ) 6280 ( -1 0 1 ) ( 0.2500000 ) 6281 6282 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 6283 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6284 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6285 6286 6287 isym = 9 120 deg rotation - cart. axis [1,-1,1] 6288 6289 cryst. s( 9) = ( 0 -1 0 ) 6290 ( 1 -1 0 ) 6291 ( 0 -1 1 ) 6292 6293 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 6294 ( 0.0000000 0.0000000 -1.0000000 ) 6295 ( 1.0000000 0.0000000 0.0000000 ) 6296 6297 6298 isym = 10 180 deg rotation - cart. axis [-1,0,1] 6299 6300 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 6301 ( 1 -1 0 ) ( 0.2500000 ) 6302 ( 1 0 -1 ) ( 0.2500000 ) 6303 6304 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 6305 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6306 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6307 6308 6309 isym = 11 180 deg rotation - cart. axis [1,0,1] 6310 6311 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 6312 ( 0 0 -1 ) ( 0.2500000 ) 6313 ( 0 -1 0 ) ( 0.2500000 ) 6314 6315 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 6316 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6317 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6318 6319 6320 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 6321 6322 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 6323 ( 1 0 -1 ) ( 0.2500000 ) 6324 ( 1 -1 0 ) ( 0.2500000 ) 6325 6326 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6327 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6328 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6329 6330 6331 isym = 13 180 deg rotation - cart. axis [0,1,1] 6332 6333 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 6334 ( 0 1 0 ) ( 0.2500000 ) 6335 ( 0 1 -1 ) ( 0.2500000 ) 6336 6337 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6338 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6339 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6340 6341 6342 isym = 14 180 deg rotation - cart. axis [0,1,-1] 6343 6344 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 6345 ( 0 -1 0 ) ( 0.2500000 ) 6346 ( -1 0 0 ) ( 0.2500000 ) 6347 6348 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6349 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 6350 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6351 6352 6353 isym = 15 90 deg rotation - cart. axis [-1,0,0] 6354 6355 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 6356 ( -1 0 1 ) ( 0.2500000 ) 6357 ( 0 -1 1 ) ( 0.2500000 ) 6358 6359 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6360 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6361 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6362 6363 6364 isym = 16 90 deg rotation - cart. axis [1,0,0] 6365 6366 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 6367 ( 1 0 -1 ) ( 0.2500000 ) 6368 ( 1 0 0 ) ( 0.2500000 ) 6369 6370 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6371 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 6372 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6373 6374 6375 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 6376 6377 cryst. s(17) = ( -1 0 1 ) 6378 ( -1 1 0 ) 6379 ( -1 0 0 ) 6380 6381 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 6382 ( 0.0000000 0.0000000 1.0000000 ) 6383 ( 1.0000000 0.0000000 0.0000000 ) 6384 6385 6386 isym = 18 120 deg rotation - cart. axis [-1,1,1] 6387 6388 cryst. s(18) = ( 0 1 0 ) 6389 ( 0 0 1 ) 6390 ( 1 0 0 ) 6391 6392 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 6393 ( 0.0000000 0.0000000 1.0000000 ) 6394 ( -1.0000000 0.0000000 0.0000000 ) 6395 6396 6397 isym = 19 120 deg rotation - cart. axis [1,1,-1] 6398 6399 cryst. s(19) = ( 1 0 -1 ) 6400 ( 0 0 -1 ) 6401 ( 0 1 -1 ) 6402 6403 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 6404 ( 0.0000000 0.0000000 -1.0000000 ) 6405 ( -1.0000000 0.0000000 0.0000000 ) 6406 6407 6408 isym = 20 180 deg rotation - cart. axis [0,0,1] 6409 6410 cryst. s(20) = ( 0 1 -1 ) 6411 ( 1 0 -1 ) 6412 ( 0 0 -1 ) 6413 6414 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 6415 ( 0.0000000 -1.0000000 0.0000000 ) 6416 ( 0.0000000 0.0000000 1.0000000 ) 6417 6418 6419 isym = 21 120 deg rotation - cart. axis [1,1,1] 6420 6421 cryst. s(21) = ( 0 0 -1 ) 6422 ( 0 1 -1 ) 6423 ( 1 0 -1 ) 6424 6425 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 6426 ( 1.0000000 0.0000000 0.0000000 ) 6427 ( 0.0000000 1.0000000 0.0000000 ) 6428 6429 6430 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 6431 6432 cryst. s(22) = ( 1 -1 0 ) 6433 ( 0 -1 0 ) 6434 ( 0 -1 1 ) 6435 6436 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 6437 ( 0.0000000 0.0000000 -1.0000000 ) 6438 ( 0.0000000 -1.0000000 0.0000000 ) 6439 6440 6441 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 6442 6443 cryst. s(23) = ( 0 0 1 ) 6444 ( 1 0 0 ) 6445 ( 0 1 0 ) 6446 6447 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 6448 ( -1.0000000 0.0000000 0.0000000 ) 6449 ( 0.0000000 1.0000000 0.0000000 ) 6450 6451 6452 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 6453 6454 cryst. s(24) = ( 1 -1 0 ) 6455 ( 0 -1 1 ) 6456 ( 0 -1 0 ) 6457 6458 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 6459 ( 1.0000000 0.0000000 0.0000000 ) 6460 ( 0.0000000 -1.0000000 0.0000000 ) 6461 6462 6463 isym = 25 inversion 6464 6465 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 6466 ( 0 -1 0 ) ( 0.2500000 ) 6467 ( 0 0 -1 ) ( 0.2500000 ) 6468 6469 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6470 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6471 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 6472 6473 6474 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 6475 6476 cryst. s(26) = ( -1 1 0 ) 6477 ( -1 0 0 ) 6478 ( -1 0 1 ) 6479 6480 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 6481 ( -1.0000000 0.0000000 0.0000000 ) 6482 ( 0.0000000 -1.0000000 0.0000000 ) 6483 6484 6485 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 6486 6487 cryst. s(27) = ( 0 1 0 ) 6488 ( 1 0 0 ) 6489 ( 0 0 1 ) 6490 6491 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 6492 ( -1.0000000 0.0000000 0.0000000 ) 6493 ( 0.0000000 0.0000000 1.0000000 ) 6494 6495 6496 isym = 28 90 deg rotation - cart. axis [0,0,-1] 6497 6498 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 6499 ( 0 1 -1 ) ( 0.2500000 ) 6500 ( -1 1 0 ) ( 0.2500000 ) 6501 6502 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 6503 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6504 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6505 6506 6507 isym = 29 180 deg rotation - cart. axis [1,0,0] 6508 6509 cryst. s(29) = ( 0 -1 1 ) 6510 ( 0 -1 0 ) 6511 ( 1 -1 0 ) 6512 6513 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 6514 ( 0.0000000 -1.0000000 0.0000000 ) 6515 ( 0.0000000 0.0000000 -1.0000000 ) 6516 6517 6518 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 6519 6520 cryst. s(30) = ( 1 0 -1 ) 6521 ( 0 1 -1 ) 6522 ( 0 0 -1 ) 6523 6524 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 6525 ( 1.0000000 0.0000000 0.0000000 ) 6526 ( 0.0000000 0.0000000 1.0000000 ) 6527 6528 6529 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 6530 6531 cryst. s(31) = ( 0 -1 0 ) 6532 ( 0 -1 1 ) 6533 ( 1 -1 0 ) 6534 6535 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 6536 ( 1.0000000 0.0000000 0.0000000 ) 6537 ( 0.0000000 0.0000000 -1.0000000 ) 6538 6539 6540 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 6541 6542 cryst. s(32) = ( -1 0 1 ) 6543 ( -1 0 0 ) 6544 ( -1 1 0 ) 6545 6546 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 6547 ( -1.0000000 0.0000000 0.0000000 ) 6548 ( 0.0000000 0.0000000 -1.0000000 ) 6549 6550 6551 isym = 33 90 deg rotation - cart. axis [0,0,1] 6552 6553 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 6554 ( 1 0 0 ) ( 0.2500000 ) 6555 ( 1 -1 0 ) ( 0.2500000 ) 6556 6557 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 6558 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6559 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6560 6561 6562 isym = 34 180 deg rotation - cart. axis [1,1,0] 6563 6564 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 6565 ( -1 0 0 ) ( 0.2500000 ) 6566 ( 0 0 -1 ) ( 0.2500000 ) 6567 6568 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 6569 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6570 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 6571 6572 6573 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 6574 6575 cryst. s(35) = ( 0 -1 1 ) 6576 ( 1 -1 0 ) 6577 ( 0 -1 0 ) 6578 6579 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 6580 ( 0.0000000 -1.0000000 0.0000000 ) 6581 ( 1.0000000 0.0000000 0.0000000 ) 6582 6583 6584 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 6585 6586 cryst. s(36) = ( 0 1 -1 ) 6587 ( 0 0 -1 ) 6588 ( 1 0 -1 ) 6589 6590 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 6591 ( 0.0000000 -1.0000000 0.0000000 ) 6592 ( -1.0000000 0.0000000 0.0000000 ) 6593 6594 6595 isym = 37 180 deg rotation - cart. axis [1,-1,0] 6596 6597 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 6598 ( 0 -1 1 ) ( 0.2500000 ) 6599 ( 0 0 1 ) ( 0.2500000 ) 6600 6601 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 6602 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6603 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 6604 6605 6606 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 6607 6608 cryst. s(38) = ( 0 0 1 ) 6609 ( 0 1 0 ) 6610 ( 1 0 0 ) 6611 6612 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 6613 ( 0.0000000 0.0000000 1.0000000 ) 6614 ( 0.0000000 1.0000000 0.0000000 ) 6615 6616 6617 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 6618 6619 cryst. s(39) = ( 0 0 -1 ) 6620 ( 1 0 -1 ) 6621 ( 0 1 -1 ) 6622 6623 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 6624 ( 0.0000000 0.0000000 -1.0000000 ) 6625 ( 0.0000000 1.0000000 0.0000000 ) 6626 6627 6628 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 6629 6630 cryst. s(40) = ( -1 1 0 ) 6631 ( -1 0 1 ) 6632 ( -1 0 0 ) 6633 6634 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 6635 ( 0.0000000 0.0000000 1.0000000 ) 6636 ( 0.0000000 -1.0000000 0.0000000 ) 6637 6638 6639 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 6640 6641 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 6642 ( 1 -1 0 ) ( 0.2500000 ) 6643 ( 1 0 0 ) ( 0.2500000 ) 6644 6645 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 6646 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 6647 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6648 6649 6650 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 6651 6652 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 6653 ( 0 0 -1 ) ( 0.2500000 ) 6654 ( -1 0 0 ) ( 0.2500000 ) 6655 6656 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 6657 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 6658 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6659 6660 6661 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 6662 6663 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 6664 ( 0 0 1 ) ( 0.2500000 ) 6665 ( 0 -1 1 ) ( 0.2500000 ) 6666 6667 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 6668 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6669 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6670 6671 6672 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 6673 6674 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 6675 ( -1 1 0 ) ( 0.2500000 ) 6676 ( 0 1 -1 ) ( 0.2500000 ) 6677 6678 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 6679 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6680 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6681 6682 6683 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 6684 6685 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 6686 ( 0 -1 1 ) ( 0.2500000 ) 6687 ( -1 0 1 ) ( 0.2500000 ) 6688 6689 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 6690 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6691 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6692 6693 6694 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 6695 6696 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 6697 ( 1 0 0 ) ( 0.2500000 ) 6698 ( 1 0 -1 ) ( 0.2500000 ) 6699 6700 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 6701 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6702 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6703 6704 6705 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 6706 6707 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 6708 ( -1 0 0 ) ( 0.2500000 ) 6709 ( 0 -1 0 ) ( 0.2500000 ) 6710 6711 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 6712 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6713 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6714 6715 6716 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 6717 6718 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 6719 ( 0 1 -1 ) ( 0.2500000 ) 6720 ( 0 1 0 ) ( 0.2500000 ) 6721 6722 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 6723 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6724 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6725 6726 iq, i, isym, nog, non_symmorphic 6727 1 1 1 T F 6728 1 2 2 T F 6729 1 3 3 T T 6730 1 4 4 T F 6731 1 5 5 T T 6732 1 6 6 T F 6733 1 7 7 T T 6734 1 8 8 T T 6735 Frequencies of the matrix for the first q in the star (cm^{-1}) 6736 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 6737 Frequencies of the matrix for the first q in the star (meV) 6738 83.55711 83.55711 118.21584 143.70177 143.70177 163.27118 6739 0.0000000000 0.0000000000 6740 0.0000000000 0.0000000000 6741 0.0000000000 0.0000000000 6742 0.0000000000 0.0000000000 6743 0.0000000000 0.0000000000 6744 0.0000000000 0.0000000000 6745 0.0000000000 0.0000000000 6746 0.0000000000 0.0000000000 6747 0.0000000000 0.0000000000 6748 0.0000000000 0.0000000000 6749 0.0000000000 0.0000000000 6750 0.0000000000 0.0000000000 6751 0.0000000000 0.0000000000 6752 0.0000000000 0.0000000000 6753 0.0000000000 0.0000000000 6754 0.0000000000 0.0000000000 6755 0.0000000000 0.0000000000 6756 0.0000000000 0.0000000000 6757 0.0000000000 0.0000000000 6758 0.0000000000 0.0000000000 6759 0.0000000000 0.0000000000 6760 0.0000000000 0.0000000000 6761 0.0000000000 0.0000000000 6762 0.0000000000 0.0000000000 6763 0.0000000000 0.0000000000 6764 0.0000000000 0.0000000000 6765 0.0000000000 0.0000000000 6766 0.0000000000 0.0000000000 6767 0.0000000000 0.0000000000 6768 0.0000000000 0.0000000000 6769 0.0000000000 0.0000000000 6770 0.0000000000 0.0000000000 6771 0.0000000000 0.0000000000 6772 0.0000000000 0.0000000000 6773 0.0000000000 0.0000000000 6774 0.0000000000 0.0000000000 6775 Frequencies of the matrix for the current q in the star (cm^{-1}) 6776 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 6777 q( 11 ) = ( -0.6666667 0.0000000 0.0000000 ) 6778 s frac. trans. 6779 6780 isym = 1 identity 6781 6782 cryst. s( 1) = ( 1 0 0 ) 6783 ( 0 1 0 ) 6784 ( 0 0 1 ) 6785 6786 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 6787 ( 0.0000000 1.0000000 0.0000000 ) 6788 ( 0.0000000 0.0000000 1.0000000 ) 6789 6790 6791 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 6792 6793 cryst. s( 2) = ( -1 0 0 ) 6794 ( -1 1 0 ) 6795 ( -1 0 1 ) 6796 6797 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 6798 ( 0.0000000 1.0000000 0.0000000 ) 6799 ( 1.0000000 0.0000000 0.0000000 ) 6800 6801 6802 isym = 3 inv. 180 deg rotation - cart. axis [1,0,0] 6803 6804 cryst. s( 3) = ( 0 1 -1 ) f =( 0.2500000 ) 6805 ( 0 1 0 ) ( 0.2500000 ) 6806 ( -1 1 0 ) ( 0.2500000 ) 6807 6808 cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6809 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6810 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6811 6812 6813 isym = 4 inv. 180 deg rotation - cart. axis [1,0,1] 6814 6815 cryst. s( 4) = ( 1 0 0 ) 6816 ( 0 0 1 ) 6817 ( 0 1 0 ) 6818 6819 cart. s( 4) = ( 0.0000000 0.0000000 -1.0000000 ) 6820 ( 0.0000000 1.0000000 0.0000000 ) 6821 ( -1.0000000 0.0000000 0.0000000 ) 6822 6823 6824 isym = 5 90 deg rotation - cart. axis [0,1,0] 6825 6826 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 6827 ( -1 1 0 ) ( 0.2500000 ) 6828 ( 0 1 0 ) ( 0.2500000 ) 6829 6830 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 6831 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6832 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6833 6834 6835 isym = 6 180 deg rotation - cart. axis [0,1,0] 6836 6837 cryst. s( 6) = ( -1 0 0 ) 6838 ( -1 0 1 ) 6839 ( -1 1 0 ) 6840 6841 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 6842 ( 0.0000000 1.0000000 0.0000000 ) 6843 ( 0.0000000 0.0000000 -1.0000000 ) 6844 6845 6846 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 6847 6848 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 6849 ( -1 0 1 ) ( 0.2500000 ) 6850 ( 0 0 1 ) ( 0.2500000 ) 6851 6852 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6853 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6854 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 6855 6856 6857 isym = 8 90 deg rotation - cart. axis [0,-1,0] 6858 6859 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 6860 ( 0 0 1 ) ( 0.2500000 ) 6861 ( -1 0 1 ) ( 0.2500000 ) 6862 6863 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 6864 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6865 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6866 6867 6868 isym = 9 120 deg rotation - cart. axis [1,-1,1] 6869 6870 cryst. s( 9) = ( 0 -1 0 ) 6871 ( 1 -1 0 ) 6872 ( 0 -1 1 ) 6873 6874 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 6875 ( 0.0000000 0.0000000 -1.0000000 ) 6876 ( 1.0000000 0.0000000 0.0000000 ) 6877 6878 6879 isym = 10 180 deg rotation - cart. axis [-1,0,1] 6880 6881 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 6882 ( 1 -1 0 ) ( 0.2500000 ) 6883 ( 1 0 -1 ) ( 0.2500000 ) 6884 6885 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 6886 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6887 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6888 6889 6890 isym = 11 180 deg rotation - cart. axis [1,0,1] 6891 6892 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 6893 ( 0 0 -1 ) ( 0.2500000 ) 6894 ( 0 -1 0 ) ( 0.2500000 ) 6895 6896 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 6897 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6898 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 6899 6900 6901 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 6902 6903 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 6904 ( 1 0 -1 ) ( 0.2500000 ) 6905 ( 1 -1 0 ) ( 0.2500000 ) 6906 6907 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6908 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6909 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6910 6911 6912 isym = 13 180 deg rotation - cart. axis [0,1,1] 6913 6914 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 6915 ( 0 1 0 ) ( 0.2500000 ) 6916 ( 0 1 -1 ) ( 0.2500000 ) 6917 6918 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6919 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6920 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6921 6922 6923 isym = 14 180 deg rotation - cart. axis [0,1,-1] 6924 6925 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 6926 ( 0 -1 0 ) ( 0.2500000 ) 6927 ( -1 0 0 ) ( 0.2500000 ) 6928 6929 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6930 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 6931 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6932 6933 6934 isym = 15 90 deg rotation - cart. axis [-1,0,0] 6935 6936 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 6937 ( -1 0 1 ) ( 0.2500000 ) 6938 ( 0 -1 1 ) ( 0.2500000 ) 6939 6940 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6941 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 6942 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 6943 6944 6945 isym = 16 90 deg rotation - cart. axis [1,0,0] 6946 6947 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 6948 ( 1 0 -1 ) ( 0.2500000 ) 6949 ( 1 0 0 ) ( 0.2500000 ) 6950 6951 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 6952 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 6953 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 6954 6955 6956 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 6957 6958 cryst. s(17) = ( -1 0 1 ) 6959 ( -1 1 0 ) 6960 ( -1 0 0 ) 6961 6962 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 6963 ( 0.0000000 0.0000000 1.0000000 ) 6964 ( 1.0000000 0.0000000 0.0000000 ) 6965 6966 6967 isym = 18 120 deg rotation - cart. axis [-1,1,1] 6968 6969 cryst. s(18) = ( 0 1 0 ) 6970 ( 0 0 1 ) 6971 ( 1 0 0 ) 6972 6973 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 6974 ( 0.0000000 0.0000000 1.0000000 ) 6975 ( -1.0000000 0.0000000 0.0000000 ) 6976 6977 6978 isym = 19 120 deg rotation - cart. axis [1,1,-1] 6979 6980 cryst. s(19) = ( 1 0 -1 ) 6981 ( 0 0 -1 ) 6982 ( 0 1 -1 ) 6983 6984 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 6985 ( 0.0000000 0.0000000 -1.0000000 ) 6986 ( -1.0000000 0.0000000 0.0000000 ) 6987 6988 6989 isym = 20 180 deg rotation - cart. axis [0,0,1] 6990 6991 cryst. s(20) = ( 0 1 -1 ) 6992 ( 1 0 -1 ) 6993 ( 0 0 -1 ) 6994 6995 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 6996 ( 0.0000000 -1.0000000 0.0000000 ) 6997 ( 0.0000000 0.0000000 1.0000000 ) 6998 6999 7000 isym = 21 120 deg rotation - cart. axis [1,1,1] 7001 7002 cryst. s(21) = ( 0 0 -1 ) 7003 ( 0 1 -1 ) 7004 ( 1 0 -1 ) 7005 7006 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 7007 ( 1.0000000 0.0000000 0.0000000 ) 7008 ( 0.0000000 1.0000000 0.0000000 ) 7009 7010 7011 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 7012 7013 cryst. s(22) = ( 1 -1 0 ) 7014 ( 0 -1 0 ) 7015 ( 0 -1 1 ) 7016 7017 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 7018 ( 0.0000000 0.0000000 -1.0000000 ) 7019 ( 0.0000000 -1.0000000 0.0000000 ) 7020 7021 7022 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 7023 7024 cryst. s(23) = ( 0 0 1 ) 7025 ( 1 0 0 ) 7026 ( 0 1 0 ) 7027 7028 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 7029 ( -1.0000000 0.0000000 0.0000000 ) 7030 ( 0.0000000 1.0000000 0.0000000 ) 7031 7032 7033 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 7034 7035 cryst. s(24) = ( 1 -1 0 ) 7036 ( 0 -1 1 ) 7037 ( 0 -1 0 ) 7038 7039 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 7040 ( 1.0000000 0.0000000 0.0000000 ) 7041 ( 0.0000000 -1.0000000 0.0000000 ) 7042 7043 7044 isym = 25 inversion 7045 7046 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 7047 ( 0 -1 0 ) ( 0.2500000 ) 7048 ( 0 0 -1 ) ( 0.2500000 ) 7049 7050 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 7051 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 7052 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 7053 7054 7055 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 7056 7057 cryst. s(26) = ( -1 1 0 ) 7058 ( -1 0 0 ) 7059 ( -1 0 1 ) 7060 7061 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 7062 ( -1.0000000 0.0000000 0.0000000 ) 7063 ( 0.0000000 -1.0000000 0.0000000 ) 7064 7065 7066 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 7067 7068 cryst. s(27) = ( 0 1 0 ) 7069 ( 1 0 0 ) 7070 ( 0 0 1 ) 7071 7072 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 7073 ( -1.0000000 0.0000000 0.0000000 ) 7074 ( 0.0000000 0.0000000 1.0000000 ) 7075 7076 7077 isym = 28 90 deg rotation - cart. axis [0,0,-1] 7078 7079 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 7080 ( 0 1 -1 ) ( 0.2500000 ) 7081 ( -1 1 0 ) ( 0.2500000 ) 7082 7083 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 7084 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7085 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 7086 7087 7088 isym = 29 180 deg rotation - cart. axis [1,0,0] 7089 7090 cryst. s(29) = ( 0 -1 1 ) 7091 ( 0 -1 0 ) 7092 ( 1 -1 0 ) 7093 7094 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 7095 ( 0.0000000 -1.0000000 0.0000000 ) 7096 ( 0.0000000 0.0000000 -1.0000000 ) 7097 7098 7099 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 7100 7101 cryst. s(30) = ( 1 0 -1 ) 7102 ( 0 1 -1 ) 7103 ( 0 0 -1 ) 7104 7105 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 7106 ( 1.0000000 0.0000000 0.0000000 ) 7107 ( 0.0000000 0.0000000 1.0000000 ) 7108 7109 7110 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 7111 7112 cryst. s(31) = ( 0 -1 0 ) 7113 ( 0 -1 1 ) 7114 ( 1 -1 0 ) 7115 7116 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 7117 ( 1.0000000 0.0000000 0.0000000 ) 7118 ( 0.0000000 0.0000000 -1.0000000 ) 7119 7120 7121 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 7122 7123 cryst. s(32) = ( -1 0 1 ) 7124 ( -1 0 0 ) 7125 ( -1 1 0 ) 7126 7127 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 7128 ( -1.0000000 0.0000000 0.0000000 ) 7129 ( 0.0000000 0.0000000 -1.0000000 ) 7130 7131 7132 isym = 33 90 deg rotation - cart. axis [0,0,1] 7133 7134 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 7135 ( 1 0 0 ) ( 0.2500000 ) 7136 ( 1 -1 0 ) ( 0.2500000 ) 7137 7138 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 7139 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7140 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 7141 7142 7143 isym = 34 180 deg rotation - cart. axis [1,1,0] 7144 7145 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 7146 ( -1 0 0 ) ( 0.2500000 ) 7147 ( 0 0 -1 ) ( 0.2500000 ) 7148 7149 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 7150 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7151 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 7152 7153 7154 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 7155 7156 cryst. s(35) = ( 0 -1 1 ) 7157 ( 1 -1 0 ) 7158 ( 0 -1 0 ) 7159 7160 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 7161 ( 0.0000000 -1.0000000 0.0000000 ) 7162 ( 1.0000000 0.0000000 0.0000000 ) 7163 7164 7165 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 7166 7167 cryst. s(36) = ( 0 1 -1 ) 7168 ( 0 0 -1 ) 7169 ( 1 0 -1 ) 7170 7171 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 7172 ( 0.0000000 -1.0000000 0.0000000 ) 7173 ( -1.0000000 0.0000000 0.0000000 ) 7174 7175 7176 isym = 37 180 deg rotation - cart. axis [1,-1,0] 7177 7178 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 7179 ( 0 -1 1 ) ( 0.2500000 ) 7180 ( 0 0 1 ) ( 0.2500000 ) 7181 7182 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 7183 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7184 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 7185 7186 7187 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 7188 7189 cryst. s(38) = ( 0 0 1 ) 7190 ( 0 1 0 ) 7191 ( 1 0 0 ) 7192 7193 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 7194 ( 0.0000000 0.0000000 1.0000000 ) 7195 ( 0.0000000 1.0000000 0.0000000 ) 7196 7197 7198 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 7199 7200 cryst. s(39) = ( 0 0 -1 ) 7201 ( 1 0 -1 ) 7202 ( 0 1 -1 ) 7203 7204 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 7205 ( 0.0000000 0.0000000 -1.0000000 ) 7206 ( 0.0000000 1.0000000 0.0000000 ) 7207 7208 7209 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 7210 7211 cryst. s(40) = ( -1 1 0 ) 7212 ( -1 0 1 ) 7213 ( -1 0 0 ) 7214 7215 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 7216 ( 0.0000000 0.0000000 1.0000000 ) 7217 ( 0.0000000 -1.0000000 0.0000000 ) 7218 7219 7220 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 7221 7222 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 7223 ( 1 -1 0 ) ( 0.2500000 ) 7224 ( 1 0 0 ) ( 0.2500000 ) 7225 7226 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 7227 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 7228 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7229 7230 7231 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 7232 7233 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 7234 ( 0 0 -1 ) ( 0.2500000 ) 7235 ( -1 0 0 ) ( 0.2500000 ) 7236 7237 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 7238 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 7239 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7240 7241 7242 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 7243 7244 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 7245 ( 0 0 1 ) ( 0.2500000 ) 7246 ( 0 -1 1 ) ( 0.2500000 ) 7247 7248 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 7249 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 7250 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7251 7252 7253 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 7254 7255 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 7256 ( -1 1 0 ) ( 0.2500000 ) 7257 ( 0 1 -1 ) ( 0.2500000 ) 7258 7259 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 7260 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 7261 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7262 7263 7264 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 7265 7266 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 7267 ( 0 -1 1 ) ( 0.2500000 ) 7268 ( -1 0 1 ) ( 0.2500000 ) 7269 7270 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 7271 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7272 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 7273 7274 7275 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 7276 7277 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 7278 ( 1 0 0 ) ( 0.2500000 ) 7279 ( 1 0 -1 ) ( 0.2500000 ) 7280 7281 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 7282 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7283 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 7284 7285 7286 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 7287 7288 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 7289 ( -1 0 0 ) ( 0.2500000 ) 7290 ( 0 -1 0 ) ( 0.2500000 ) 7291 7292 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 7293 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7294 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 7295 7296 7297 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 7298 7299 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 7300 ( 0 1 -1 ) ( 0.2500000 ) 7301 ( 0 1 0 ) ( 0.2500000 ) 7302 7303 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 7304 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7305 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 7306 7307 iq, i, isym, nog, non_symmorphic 7308 2 1 9 T F 7309 2 2 18 T F 7310 2 3 27 T F 7311 2 4 31 T F 7312 2 5 33 T T 7313 2 6 37 T T 7314 2 7 41 T T 7315 2 8 43 T T 7316 Frequencies of the matrix for the first q in the star (cm^{-1}) 7317 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 7318 Frequencies of the matrix for the first q in the star (meV) 7319 83.55711 83.55711 118.21584 143.70177 143.70177 163.27118 7320 0.0000000000 0.0000000000 7321 0.0000000000 0.0000000000 7322 0.0000000000 0.0000000000 7323 0.0000000000 0.0000000000 7324 0.0000000000 0.0000000000 7325 0.0000000000 0.0000000000 7326 0.0000000000 0.0000000000 7327 0.0000000000 0.0000000000 7328 0.0000000000 0.0000000000 7329 0.0000000000 0.0000000000 7330 0.0000000000 0.0000000000 7331 0.0000000000 0.0000000000 7332 0.0000000000 0.0000000000 7333 0.0000000000 0.0000000000 7334 0.0000000000 0.0000000000 7335 0.0000000000 0.0000000000 7336 0.0000000000 0.0000000000 7337 0.0000000000 0.0000000000 7338 0.0000000000 -0.0000000000 7339 0.0000000000 0.0000000000 7340 0.0000000000 0.0000000000 7341 0.0000000000 -0.0000000000 7342 0.0000000000 0.0000000000 7343 0.0000000000 0.0000000000 7344 0.0000000000 0.0000000000 7345 0.0000000000 0.0000000000 7346 0.0000000000 0.0000000000 7347 0.0000000000 0.0000000000 7348 -0.0000000000 -0.0000000000 7349 0.0000000000 0.0000000000 7350 0.0000000000 0.0000000000 7351 0.0000000000 0.0000000000 7352 0.0000000000 0.0000000000 7353 0.0000000000 0.0000000000 7354 0.0000000000 0.0000000000 7355 -0.0000000000 -0.0000000000 7356 Frequencies of the matrix for the current q in the star (cm^{-1}) 7357 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 7358 q( 12 ) = ( 0.0000000 -0.6666667 0.0000000 ) 7359 s frac. trans. 7360 7361 isym = 1 identity 7362 7363 cryst. s( 1) = ( 1 0 0 ) 7364 ( 0 1 0 ) 7365 ( 0 0 1 ) 7366 7367 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 7368 ( 0.0000000 1.0000000 0.0000000 ) 7369 ( 0.0000000 0.0000000 1.0000000 ) 7370 7371 7372 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 7373 7374 cryst. s( 2) = ( -1 0 0 ) 7375 ( -1 1 0 ) 7376 ( -1 0 1 ) 7377 7378 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 7379 ( 0.0000000 1.0000000 0.0000000 ) 7380 ( 1.0000000 0.0000000 0.0000000 ) 7381 7382 7383 isym = 3 inv. 180 deg rotation - cart. axis [1,0,0] 7384 7385 cryst. s( 3) = ( 0 1 -1 ) f =( 0.2500000 ) 7386 ( 0 1 0 ) ( 0.2500000 ) 7387 ( -1 1 0 ) ( 0.2500000 ) 7388 7389 cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 7390 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 7391 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 7392 7393 7394 isym = 4 inv. 180 deg rotation - cart. axis [1,0,1] 7395 7396 cryst. s( 4) = ( 1 0 0 ) 7397 ( 0 0 1 ) 7398 ( 0 1 0 ) 7399 7400 cart. s( 4) = ( 0.0000000 0.0000000 -1.0000000 ) 7401 ( 0.0000000 1.0000000 0.0000000 ) 7402 ( -1.0000000 0.0000000 0.0000000 ) 7403 7404 7405 isym = 5 90 deg rotation - cart. axis [0,1,0] 7406 7407 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 7408 ( -1 1 0 ) ( 0.2500000 ) 7409 ( 0 1 0 ) ( 0.2500000 ) 7410 7411 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 7412 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 7413 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7414 7415 7416 isym = 6 180 deg rotation - cart. axis [0,1,0] 7417 7418 cryst. s( 6) = ( -1 0 0 ) 7419 ( -1 0 1 ) 7420 ( -1 1 0 ) 7421 7422 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 7423 ( 0.0000000 1.0000000 0.0000000 ) 7424 ( 0.0000000 0.0000000 -1.0000000 ) 7425 7426 7427 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 7428 7429 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 7430 ( -1 0 1 ) ( 0.2500000 ) 7431 ( 0 0 1 ) ( 0.2500000 ) 7432 7433 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 7434 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 7435 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 7436 7437 7438 isym = 8 90 deg rotation - cart. axis [0,-1,0] 7439 7440 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 7441 ( 0 0 1 ) ( 0.2500000 ) 7442 ( -1 0 1 ) ( 0.2500000 ) 7443 7444 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 7445 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 7446 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7447 7448 7449 isym = 9 120 deg rotation - cart. axis [1,-1,1] 7450 7451 cryst. s( 9) = ( 0 -1 0 ) 7452 ( 1 -1 0 ) 7453 ( 0 -1 1 ) 7454 7455 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 7456 ( 0.0000000 0.0000000 -1.0000000 ) 7457 ( 1.0000000 0.0000000 0.0000000 ) 7458 7459 7460 isym = 10 180 deg rotation - cart. axis [-1,0,1] 7461 7462 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 7463 ( 1 -1 0 ) ( 0.2500000 ) 7464 ( 1 0 -1 ) ( 0.2500000 ) 7465 7466 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 7467 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 7468 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7469 7470 7471 isym = 11 180 deg rotation - cart. axis [1,0,1] 7472 7473 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 7474 ( 0 0 -1 ) ( 0.2500000 ) 7475 ( 0 -1 0 ) ( 0.2500000 ) 7476 7477 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 7478 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 7479 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7480 7481 7482 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 7483 7484 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 7485 ( 1 0 -1 ) ( 0.2500000 ) 7486 ( 1 -1 0 ) ( 0.2500000 ) 7487 7488 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 7489 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 7490 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 7491 7492 7493 isym = 13 180 deg rotation - cart. axis [0,1,1] 7494 7495 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 7496 ( 0 1 0 ) ( 0.2500000 ) 7497 ( 0 1 -1 ) ( 0.2500000 ) 7498 7499 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 7500 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 7501 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 7502 7503 7504 isym = 14 180 deg rotation - cart. axis [0,1,-1] 7505 7506 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 7507 ( 0 -1 0 ) ( 0.2500000 ) 7508 ( -1 0 0 ) ( 0.2500000 ) 7509 7510 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 7511 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 7512 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 7513 7514 7515 isym = 15 90 deg rotation - cart. axis [-1,0,0] 7516 7517 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 7518 ( -1 0 1 ) ( 0.2500000 ) 7519 ( 0 -1 1 ) ( 0.2500000 ) 7520 7521 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 7522 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 7523 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 7524 7525 7526 isym = 16 90 deg rotation - cart. axis [1,0,0] 7527 7528 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 7529 ( 1 0 -1 ) ( 0.2500000 ) 7530 ( 1 0 0 ) ( 0.2500000 ) 7531 7532 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 7533 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 7534 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 7535 7536 7537 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 7538 7539 cryst. s(17) = ( -1 0 1 ) 7540 ( -1 1 0 ) 7541 ( -1 0 0 ) 7542 7543 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 7544 ( 0.0000000 0.0000000 1.0000000 ) 7545 ( 1.0000000 0.0000000 0.0000000 ) 7546 7547 7548 isym = 18 120 deg rotation - cart. axis [-1,1,1] 7549 7550 cryst. s(18) = ( 0 1 0 ) 7551 ( 0 0 1 ) 7552 ( 1 0 0 ) 7553 7554 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 7555 ( 0.0000000 0.0000000 1.0000000 ) 7556 ( -1.0000000 0.0000000 0.0000000 ) 7557 7558 7559 isym = 19 120 deg rotation - cart. axis [1,1,-1] 7560 7561 cryst. s(19) = ( 1 0 -1 ) 7562 ( 0 0 -1 ) 7563 ( 0 1 -1 ) 7564 7565 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 7566 ( 0.0000000 0.0000000 -1.0000000 ) 7567 ( -1.0000000 0.0000000 0.0000000 ) 7568 7569 7570 isym = 20 180 deg rotation - cart. axis [0,0,1] 7571 7572 cryst. s(20) = ( 0 1 -1 ) 7573 ( 1 0 -1 ) 7574 ( 0 0 -1 ) 7575 7576 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 7577 ( 0.0000000 -1.0000000 0.0000000 ) 7578 ( 0.0000000 0.0000000 1.0000000 ) 7579 7580 7581 isym = 21 120 deg rotation - cart. axis [1,1,1] 7582 7583 cryst. s(21) = ( 0 0 -1 ) 7584 ( 0 1 -1 ) 7585 ( 1 0 -1 ) 7586 7587 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 7588 ( 1.0000000 0.0000000 0.0000000 ) 7589 ( 0.0000000 1.0000000 0.0000000 ) 7590 7591 7592 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 7593 7594 cryst. s(22) = ( 1 -1 0 ) 7595 ( 0 -1 0 ) 7596 ( 0 -1 1 ) 7597 7598 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 7599 ( 0.0000000 0.0000000 -1.0000000 ) 7600 ( 0.0000000 -1.0000000 0.0000000 ) 7601 7602 7603 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 7604 7605 cryst. s(23) = ( 0 0 1 ) 7606 ( 1 0 0 ) 7607 ( 0 1 0 ) 7608 7609 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 7610 ( -1.0000000 0.0000000 0.0000000 ) 7611 ( 0.0000000 1.0000000 0.0000000 ) 7612 7613 7614 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 7615 7616 cryst. s(24) = ( 1 -1 0 ) 7617 ( 0 -1 1 ) 7618 ( 0 -1 0 ) 7619 7620 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 7621 ( 1.0000000 0.0000000 0.0000000 ) 7622 ( 0.0000000 -1.0000000 0.0000000 ) 7623 7624 7625 isym = 25 inversion 7626 7627 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 7628 ( 0 -1 0 ) ( 0.2500000 ) 7629 ( 0 0 -1 ) ( 0.2500000 ) 7630 7631 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 7632 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 7633 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 7634 7635 7636 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 7637 7638 cryst. s(26) = ( -1 1 0 ) 7639 ( -1 0 0 ) 7640 ( -1 0 1 ) 7641 7642 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 7643 ( -1.0000000 0.0000000 0.0000000 ) 7644 ( 0.0000000 -1.0000000 0.0000000 ) 7645 7646 7647 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 7648 7649 cryst. s(27) = ( 0 1 0 ) 7650 ( 1 0 0 ) 7651 ( 0 0 1 ) 7652 7653 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 7654 ( -1.0000000 0.0000000 0.0000000 ) 7655 ( 0.0000000 0.0000000 1.0000000 ) 7656 7657 7658 isym = 28 90 deg rotation - cart. axis [0,0,-1] 7659 7660 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 7661 ( 0 1 -1 ) ( 0.2500000 ) 7662 ( -1 1 0 ) ( 0.2500000 ) 7663 7664 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 7665 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7666 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 7667 7668 7669 isym = 29 180 deg rotation - cart. axis [1,0,0] 7670 7671 cryst. s(29) = ( 0 -1 1 ) 7672 ( 0 -1 0 ) 7673 ( 1 -1 0 ) 7674 7675 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 7676 ( 0.0000000 -1.0000000 0.0000000 ) 7677 ( 0.0000000 0.0000000 -1.0000000 ) 7678 7679 7680 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 7681 7682 cryst. s(30) = ( 1 0 -1 ) 7683 ( 0 1 -1 ) 7684 ( 0 0 -1 ) 7685 7686 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 7687 ( 1.0000000 0.0000000 0.0000000 ) 7688 ( 0.0000000 0.0000000 1.0000000 ) 7689 7690 7691 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 7692 7693 cryst. s(31) = ( 0 -1 0 ) 7694 ( 0 -1 1 ) 7695 ( 1 -1 0 ) 7696 7697 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 7698 ( 1.0000000 0.0000000 0.0000000 ) 7699 ( 0.0000000 0.0000000 -1.0000000 ) 7700 7701 7702 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 7703 7704 cryst. s(32) = ( -1 0 1 ) 7705 ( -1 0 0 ) 7706 ( -1 1 0 ) 7707 7708 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 7709 ( -1.0000000 0.0000000 0.0000000 ) 7710 ( 0.0000000 0.0000000 -1.0000000 ) 7711 7712 7713 isym = 33 90 deg rotation - cart. axis [0,0,1] 7714 7715 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 7716 ( 1 0 0 ) ( 0.2500000 ) 7717 ( 1 -1 0 ) ( 0.2500000 ) 7718 7719 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 7720 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7721 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 7722 7723 7724 isym = 34 180 deg rotation - cart. axis [1,1,0] 7725 7726 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 7727 ( -1 0 0 ) ( 0.2500000 ) 7728 ( 0 0 -1 ) ( 0.2500000 ) 7729 7730 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 7731 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7732 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 7733 7734 7735 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 7736 7737 cryst. s(35) = ( 0 -1 1 ) 7738 ( 1 -1 0 ) 7739 ( 0 -1 0 ) 7740 7741 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 7742 ( 0.0000000 -1.0000000 0.0000000 ) 7743 ( 1.0000000 0.0000000 0.0000000 ) 7744 7745 7746 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 7747 7748 cryst. s(36) = ( 0 1 -1 ) 7749 ( 0 0 -1 ) 7750 ( 1 0 -1 ) 7751 7752 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 7753 ( 0.0000000 -1.0000000 0.0000000 ) 7754 ( -1.0000000 0.0000000 0.0000000 ) 7755 7756 7757 isym = 37 180 deg rotation - cart. axis [1,-1,0] 7758 7759 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 7760 ( 0 -1 1 ) ( 0.2500000 ) 7761 ( 0 0 1 ) ( 0.2500000 ) 7762 7763 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 7764 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7765 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 7766 7767 7768 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 7769 7770 cryst. s(38) = ( 0 0 1 ) 7771 ( 0 1 0 ) 7772 ( 1 0 0 ) 7773 7774 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 7775 ( 0.0000000 0.0000000 1.0000000 ) 7776 ( 0.0000000 1.0000000 0.0000000 ) 7777 7778 7779 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 7780 7781 cryst. s(39) = ( 0 0 -1 ) 7782 ( 1 0 -1 ) 7783 ( 0 1 -1 ) 7784 7785 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 7786 ( 0.0000000 0.0000000 -1.0000000 ) 7787 ( 0.0000000 1.0000000 0.0000000 ) 7788 7789 7790 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 7791 7792 cryst. s(40) = ( -1 1 0 ) 7793 ( -1 0 1 ) 7794 ( -1 0 0 ) 7795 7796 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 7797 ( 0.0000000 0.0000000 1.0000000 ) 7798 ( 0.0000000 -1.0000000 0.0000000 ) 7799 7800 7801 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 7802 7803 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 7804 ( 1 -1 0 ) ( 0.2500000 ) 7805 ( 1 0 0 ) ( 0.2500000 ) 7806 7807 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 7808 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 7809 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7810 7811 7812 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 7813 7814 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 7815 ( 0 0 -1 ) ( 0.2500000 ) 7816 ( -1 0 0 ) ( 0.2500000 ) 7817 7818 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 7819 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 7820 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7821 7822 7823 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 7824 7825 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 7826 ( 0 0 1 ) ( 0.2500000 ) 7827 ( 0 -1 1 ) ( 0.2500000 ) 7828 7829 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 7830 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 7831 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7832 7833 7834 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 7835 7836 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 7837 ( -1 1 0 ) ( 0.2500000 ) 7838 ( 0 1 -1 ) ( 0.2500000 ) 7839 7840 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 7841 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 7842 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7843 7844 7845 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 7846 7847 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 7848 ( 0 -1 1 ) ( 0.2500000 ) 7849 ( -1 0 1 ) ( 0.2500000 ) 7850 7851 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 7852 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7853 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 7854 7855 7856 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 7857 7858 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 7859 ( 1 0 0 ) ( 0.2500000 ) 7860 ( 1 0 -1 ) ( 0.2500000 ) 7861 7862 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 7863 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7864 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 7865 7866 7867 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 7868 7869 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 7870 ( -1 0 0 ) ( 0.2500000 ) 7871 ( 0 -1 0 ) ( 0.2500000 ) 7872 7873 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 7874 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7875 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 7876 7877 7878 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 7879 7880 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 7881 ( 0 1 -1 ) ( 0.2500000 ) 7882 ( 0 1 0 ) ( 0.2500000 ) 7883 7884 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 7885 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7886 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 7887 7888 iq, i, isym, nog, non_symmorphic 7889 3 1 10 T T 7890 3 2 11 T T 7891 3 3 12 T T 7892 3 4 20 T F 7893 3 5 25 T T 7894 3 6 29 T F 7895 3 7 35 T F 7896 3 8 36 T F 7897 Frequencies of the matrix for the first q in the star (cm^{-1}) 7898 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 7899 Frequencies of the matrix for the first q in the star (meV) 7900 83.55711 83.55711 118.21584 143.70177 143.70177 163.27118 7901 0.0000000000 0.0000000000 7902 0.0000000000 0.0000000000 7903 0.0000000000 0.0000000000 7904 0.0000000000 -0.0000000000 7905 0.0000000000 0.0000000000 7906 0.0000000000 -0.0000000000 7907 0.0000000000 0.0000000000 7908 -0.0000000000 0.0000000000 7909 0.0000000000 0.0000000000 7910 0.0000000000 0.0000000000 7911 0.0000000000 -0.0000000000 7912 0.0000000000 0.0000000000 7913 0.0000000000 0.0000000000 7914 0.0000000000 0.0000000000 7915 0.0000000000 0.0000000000 7916 0.0000000000 -0.0000000000 7917 0.0000000000 0.0000000000 7918 0.0000000000 -0.0000000000 7919 0.0000000000 0.0000000000 7920 0.0000000000 0.0000000000 7921 0.0000000000 0.0000000000 7922 0.0000000000 0.0000000000 7923 0.0000000000 0.0000000000 7924 0.0000000000 0.0000000000 7925 0.0000000000 0.0000000000 7926 -0.0000000000 0.0000000000 7927 0.0000000000 0.0000000000 7928 0.0000000000 0.0000000000 7929 -0.0000000000 0.0000000000 7930 0.0000000000 0.0000000000 7931 0.0000000000 0.0000000000 7932 0.0000000000 0.0000000000 7933 0.0000000000 0.0000000000 7934 0.0000000000 0.0000000000 7935 0.0000000000 0.0000000000 7936 0.0000000000 0.0000000000 7937 Frequencies of the matrix for the current q in the star (cm^{-1}) 7938 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 7939 q( 13 ) = ( 0.0000000 0.0000000 0.6666667 ) 7940 s frac. trans. 7941 7942 isym = 1 identity 7943 7944 cryst. s( 1) = ( 1 0 0 ) 7945 ( 0 1 0 ) 7946 ( 0 0 1 ) 7947 7948 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 7949 ( 0.0000000 1.0000000 0.0000000 ) 7950 ( 0.0000000 0.0000000 1.0000000 ) 7951 7952 7953 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 7954 7955 cryst. s( 2) = ( -1 0 0 ) 7956 ( -1 1 0 ) 7957 ( -1 0 1 ) 7958 7959 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 7960 ( 0.0000000 1.0000000 0.0000000 ) 7961 ( 1.0000000 0.0000000 0.0000000 ) 7962 7963 7964 isym = 3 inv. 180 deg rotation - cart. axis [1,0,0] 7965 7966 cryst. s( 3) = ( 0 1 -1 ) f =( 0.2500000 ) 7967 ( 0 1 0 ) ( 0.2500000 ) 7968 ( -1 1 0 ) ( 0.2500000 ) 7969 7970 cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 7971 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 7972 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 7973 7974 7975 isym = 4 inv. 180 deg rotation - cart. axis [1,0,1] 7976 7977 cryst. s( 4) = ( 1 0 0 ) 7978 ( 0 0 1 ) 7979 ( 0 1 0 ) 7980 7981 cart. s( 4) = ( 0.0000000 0.0000000 -1.0000000 ) 7982 ( 0.0000000 1.0000000 0.0000000 ) 7983 ( -1.0000000 0.0000000 0.0000000 ) 7984 7985 7986 isym = 5 90 deg rotation - cart. axis [0,1,0] 7987 7988 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 7989 ( -1 1 0 ) ( 0.2500000 ) 7990 ( 0 1 0 ) ( 0.2500000 ) 7991 7992 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 7993 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 7994 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 7995 7996 7997 isym = 6 180 deg rotation - cart. axis [0,1,0] 7998 7999 cryst. s( 6) = ( -1 0 0 ) 8000 ( -1 0 1 ) 8001 ( -1 1 0 ) 8002 8003 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 8004 ( 0.0000000 1.0000000 0.0000000 ) 8005 ( 0.0000000 0.0000000 -1.0000000 ) 8006 8007 8008 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 8009 8010 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 8011 ( -1 0 1 ) ( 0.2500000 ) 8012 ( 0 0 1 ) ( 0.2500000 ) 8013 8014 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8015 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 8016 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8017 8018 8019 isym = 8 90 deg rotation - cart. axis [0,-1,0] 8020 8021 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 8022 ( 0 0 1 ) ( 0.2500000 ) 8023 ( -1 0 1 ) ( 0.2500000 ) 8024 8025 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 8026 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 8027 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8028 8029 8030 isym = 9 120 deg rotation - cart. axis [1,-1,1] 8031 8032 cryst. s( 9) = ( 0 -1 0 ) 8033 ( 1 -1 0 ) 8034 ( 0 -1 1 ) 8035 8036 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 8037 ( 0.0000000 0.0000000 -1.0000000 ) 8038 ( 1.0000000 0.0000000 0.0000000 ) 8039 8040 8041 isym = 10 180 deg rotation - cart. axis [-1,0,1] 8042 8043 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 8044 ( 1 -1 0 ) ( 0.2500000 ) 8045 ( 1 0 -1 ) ( 0.2500000 ) 8046 8047 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 8048 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8049 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8050 8051 8052 isym = 11 180 deg rotation - cart. axis [1,0,1] 8053 8054 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 8055 ( 0 0 -1 ) ( 0.2500000 ) 8056 ( 0 -1 0 ) ( 0.2500000 ) 8057 8058 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 8059 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8060 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8061 8062 8063 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 8064 8065 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 8066 ( 1 0 -1 ) ( 0.2500000 ) 8067 ( 1 -1 0 ) ( 0.2500000 ) 8068 8069 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8070 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8071 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8072 8073 8074 isym = 13 180 deg rotation - cart. axis [0,1,1] 8075 8076 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 8077 ( 0 1 0 ) ( 0.2500000 ) 8078 ( 0 1 -1 ) ( 0.2500000 ) 8079 8080 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8081 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8082 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 8083 8084 8085 isym = 14 180 deg rotation - cart. axis [0,1,-1] 8086 8087 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 8088 ( 0 -1 0 ) ( 0.2500000 ) 8089 ( -1 0 0 ) ( 0.2500000 ) 8090 8091 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8092 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8093 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8094 8095 8096 isym = 15 90 deg rotation - cart. axis [-1,0,0] 8097 8098 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 8099 ( -1 0 1 ) ( 0.2500000 ) 8100 ( 0 -1 1 ) ( 0.2500000 ) 8101 8102 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8103 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8104 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8105 8106 8107 isym = 16 90 deg rotation - cart. axis [1,0,0] 8108 8109 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 8110 ( 1 0 -1 ) ( 0.2500000 ) 8111 ( 1 0 0 ) ( 0.2500000 ) 8112 8113 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8114 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8115 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 8116 8117 8118 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 8119 8120 cryst. s(17) = ( -1 0 1 ) 8121 ( -1 1 0 ) 8122 ( -1 0 0 ) 8123 8124 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 8125 ( 0.0000000 0.0000000 1.0000000 ) 8126 ( 1.0000000 0.0000000 0.0000000 ) 8127 8128 8129 isym = 18 120 deg rotation - cart. axis [-1,1,1] 8130 8131 cryst. s(18) = ( 0 1 0 ) 8132 ( 0 0 1 ) 8133 ( 1 0 0 ) 8134 8135 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 8136 ( 0.0000000 0.0000000 1.0000000 ) 8137 ( -1.0000000 0.0000000 0.0000000 ) 8138 8139 8140 isym = 19 120 deg rotation - cart. axis [1,1,-1] 8141 8142 cryst. s(19) = ( 1 0 -1 ) 8143 ( 0 0 -1 ) 8144 ( 0 1 -1 ) 8145 8146 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 8147 ( 0.0000000 0.0000000 -1.0000000 ) 8148 ( -1.0000000 0.0000000 0.0000000 ) 8149 8150 8151 isym = 20 180 deg rotation - cart. axis [0,0,1] 8152 8153 cryst. s(20) = ( 0 1 -1 ) 8154 ( 1 0 -1 ) 8155 ( 0 0 -1 ) 8156 8157 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 8158 ( 0.0000000 -1.0000000 0.0000000 ) 8159 ( 0.0000000 0.0000000 1.0000000 ) 8160 8161 8162 isym = 21 120 deg rotation - cart. axis [1,1,1] 8163 8164 cryst. s(21) = ( 0 0 -1 ) 8165 ( 0 1 -1 ) 8166 ( 1 0 -1 ) 8167 8168 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 8169 ( 1.0000000 0.0000000 0.0000000 ) 8170 ( 0.0000000 1.0000000 0.0000000 ) 8171 8172 8173 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 8174 8175 cryst. s(22) = ( 1 -1 0 ) 8176 ( 0 -1 0 ) 8177 ( 0 -1 1 ) 8178 8179 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 8180 ( 0.0000000 0.0000000 -1.0000000 ) 8181 ( 0.0000000 -1.0000000 0.0000000 ) 8182 8183 8184 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 8185 8186 cryst. s(23) = ( 0 0 1 ) 8187 ( 1 0 0 ) 8188 ( 0 1 0 ) 8189 8190 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 8191 ( -1.0000000 0.0000000 0.0000000 ) 8192 ( 0.0000000 1.0000000 0.0000000 ) 8193 8194 8195 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 8196 8197 cryst. s(24) = ( 1 -1 0 ) 8198 ( 0 -1 1 ) 8199 ( 0 -1 0 ) 8200 8201 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 8202 ( 1.0000000 0.0000000 0.0000000 ) 8203 ( 0.0000000 -1.0000000 0.0000000 ) 8204 8205 8206 isym = 25 inversion 8207 8208 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 8209 ( 0 -1 0 ) ( 0.2500000 ) 8210 ( 0 0 -1 ) ( 0.2500000 ) 8211 8212 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8213 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8214 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8215 8216 8217 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 8218 8219 cryst. s(26) = ( -1 1 0 ) 8220 ( -1 0 0 ) 8221 ( -1 0 1 ) 8222 8223 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 8224 ( -1.0000000 0.0000000 0.0000000 ) 8225 ( 0.0000000 -1.0000000 0.0000000 ) 8226 8227 8228 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 8229 8230 cryst. s(27) = ( 0 1 0 ) 8231 ( 1 0 0 ) 8232 ( 0 0 1 ) 8233 8234 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 8235 ( -1.0000000 0.0000000 0.0000000 ) 8236 ( 0.0000000 0.0000000 1.0000000 ) 8237 8238 8239 isym = 28 90 deg rotation - cart. axis [0,0,-1] 8240 8241 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 8242 ( 0 1 -1 ) ( 0.2500000 ) 8243 ( -1 1 0 ) ( 0.2500000 ) 8244 8245 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 8246 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8247 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8248 8249 8250 isym = 29 180 deg rotation - cart. axis [1,0,0] 8251 8252 cryst. s(29) = ( 0 -1 1 ) 8253 ( 0 -1 0 ) 8254 ( 1 -1 0 ) 8255 8256 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 8257 ( 0.0000000 -1.0000000 0.0000000 ) 8258 ( 0.0000000 0.0000000 -1.0000000 ) 8259 8260 8261 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 8262 8263 cryst. s(30) = ( 1 0 -1 ) 8264 ( 0 1 -1 ) 8265 ( 0 0 -1 ) 8266 8267 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 8268 ( 1.0000000 0.0000000 0.0000000 ) 8269 ( 0.0000000 0.0000000 1.0000000 ) 8270 8271 8272 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 8273 8274 cryst. s(31) = ( 0 -1 0 ) 8275 ( 0 -1 1 ) 8276 ( 1 -1 0 ) 8277 8278 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 8279 ( 1.0000000 0.0000000 0.0000000 ) 8280 ( 0.0000000 0.0000000 -1.0000000 ) 8281 8282 8283 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 8284 8285 cryst. s(32) = ( -1 0 1 ) 8286 ( -1 0 0 ) 8287 ( -1 1 0 ) 8288 8289 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 8290 ( -1.0000000 0.0000000 0.0000000 ) 8291 ( 0.0000000 0.0000000 -1.0000000 ) 8292 8293 8294 isym = 33 90 deg rotation - cart. axis [0,0,1] 8295 8296 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 8297 ( 1 0 0 ) ( 0.2500000 ) 8298 ( 1 -1 0 ) ( 0.2500000 ) 8299 8300 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 8301 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8302 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8303 8304 8305 isym = 34 180 deg rotation - cart. axis [1,1,0] 8306 8307 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 8308 ( -1 0 0 ) ( 0.2500000 ) 8309 ( 0 0 -1 ) ( 0.2500000 ) 8310 8311 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 8312 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8313 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8314 8315 8316 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 8317 8318 cryst. s(35) = ( 0 -1 1 ) 8319 ( 1 -1 0 ) 8320 ( 0 -1 0 ) 8321 8322 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 8323 ( 0.0000000 -1.0000000 0.0000000 ) 8324 ( 1.0000000 0.0000000 0.0000000 ) 8325 8326 8327 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 8328 8329 cryst. s(36) = ( 0 1 -1 ) 8330 ( 0 0 -1 ) 8331 ( 1 0 -1 ) 8332 8333 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 8334 ( 0.0000000 -1.0000000 0.0000000 ) 8335 ( -1.0000000 0.0000000 0.0000000 ) 8336 8337 8338 isym = 37 180 deg rotation - cart. axis [1,-1,0] 8339 8340 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 8341 ( 0 -1 1 ) ( 0.2500000 ) 8342 ( 0 0 1 ) ( 0.2500000 ) 8343 8344 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 8345 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8346 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8347 8348 8349 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 8350 8351 cryst. s(38) = ( 0 0 1 ) 8352 ( 0 1 0 ) 8353 ( 1 0 0 ) 8354 8355 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 8356 ( 0.0000000 0.0000000 1.0000000 ) 8357 ( 0.0000000 1.0000000 0.0000000 ) 8358 8359 8360 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 8361 8362 cryst. s(39) = ( 0 0 -1 ) 8363 ( 1 0 -1 ) 8364 ( 0 1 -1 ) 8365 8366 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 8367 ( 0.0000000 0.0000000 -1.0000000 ) 8368 ( 0.0000000 1.0000000 0.0000000 ) 8369 8370 8371 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 8372 8373 cryst. s(40) = ( -1 1 0 ) 8374 ( -1 0 1 ) 8375 ( -1 0 0 ) 8376 8377 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 8378 ( 0.0000000 0.0000000 1.0000000 ) 8379 ( 0.0000000 -1.0000000 0.0000000 ) 8380 8381 8382 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 8383 8384 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 8385 ( 1 -1 0 ) ( 0.2500000 ) 8386 ( 1 0 0 ) ( 0.2500000 ) 8387 8388 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 8389 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8390 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8391 8392 8393 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 8394 8395 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 8396 ( 0 0 -1 ) ( 0.2500000 ) 8397 ( -1 0 0 ) ( 0.2500000 ) 8398 8399 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 8400 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8401 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8402 8403 8404 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 8405 8406 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 8407 ( 0 0 1 ) ( 0.2500000 ) 8408 ( 0 -1 1 ) ( 0.2500000 ) 8409 8410 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 8411 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8412 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8413 8414 8415 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 8416 8417 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 8418 ( -1 1 0 ) ( 0.2500000 ) 8419 ( 0 1 -1 ) ( 0.2500000 ) 8420 8421 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 8422 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8423 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8424 8425 8426 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 8427 8428 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 8429 ( 0 -1 1 ) ( 0.2500000 ) 8430 ( -1 0 1 ) ( 0.2500000 ) 8431 8432 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 8433 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8434 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8435 8436 8437 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 8438 8439 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 8440 ( 1 0 0 ) ( 0.2500000 ) 8441 ( 1 0 -1 ) ( 0.2500000 ) 8442 8443 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 8444 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8445 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 8446 8447 8448 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 8449 8450 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 8451 ( -1 0 0 ) ( 0.2500000 ) 8452 ( 0 -1 0 ) ( 0.2500000 ) 8453 8454 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 8455 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8456 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8457 8458 8459 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 8460 8461 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 8462 ( 0 1 -1 ) ( 0.2500000 ) 8463 ( 0 1 0 ) ( 0.2500000 ) 8464 8465 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 8466 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8467 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 8468 8469 iq, i, isym, nog, non_symmorphic 8470 4 1 13 T T 8471 4 2 16 T T 8472 4 3 21 T F 8473 4 4 23 T F 8474 4 5 38 T F 8475 4 6 39 T F 8476 4 7 46 T T 8477 4 8 48 T T 8478 Frequencies of the matrix for the first q in the star (cm^{-1}) 8479 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 8480 Frequencies of the matrix for the first q in the star (meV) 8481 83.55711 83.55711 118.21584 143.70177 143.70177 163.27118 8482 0.0000000000 0.0000000000 8483 0.0000000000 0.0000000000 8484 0.0000000000 0.0000000000 8485 0.0000000000 -0.0000000000 8486 -0.0000000000 0.0000000000 8487 0.0000000000 0.0000000000 8488 0.0000000000 0.0000000000 8489 0.0000000000 0.0000000000 8490 0.0000000000 0.0000000000 8491 -0.0000000000 0.0000000000 8492 0.0000000000 -0.0000000000 8493 0.0000000000 0.0000000000 8494 0.0000000000 0.0000000000 8495 0.0000000000 0.0000000000 8496 -0.0000000000 0.0000000000 8497 0.0000000000 0.0000000000 8498 0.0000000000 0.0000000000 8499 -0.0000000000 -0.0000000000 8500 0.0000000000 0.0000000000 8501 -0.0000000000 0.0000000000 8502 0.0000000000 0.0000000000 8503 0.0000000000 0.0000000000 8504 0.0000000000 0.0000000000 8505 0.0000000000 0.0000000000 8506 -0.0000000000 0.0000000000 8507 0.0000000000 0.0000000000 8508 0.0000000000 0.0000000000 8509 0.0000000000 0.0000000000 8510 0.0000000000 0.0000000000 8511 0.0000000000 0.0000000000 8512 0.0000000000 0.0000000000 8513 0.0000000000 0.0000000000 8514 -0.0000000000 0.0000000000 8515 0.0000000000 0.0000000000 8516 0.0000000000 0.0000000000 8517 -0.0000000000 -0.0000000000 8518 Frequencies of the matrix for the current q in the star (cm^{-1}) 8519 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 8520 q( 14 ) = ( 0.0000000 0.0000000 -0.6666667 ) 8521 s frac. trans. 8522 8523 isym = 1 identity 8524 8525 cryst. s( 1) = ( 1 0 0 ) 8526 ( 0 1 0 ) 8527 ( 0 0 1 ) 8528 8529 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 8530 ( 0.0000000 1.0000000 0.0000000 ) 8531 ( 0.0000000 0.0000000 1.0000000 ) 8532 8533 8534 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 8535 8536 cryst. s( 2) = ( -1 0 0 ) 8537 ( -1 1 0 ) 8538 ( -1 0 1 ) 8539 8540 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 8541 ( 0.0000000 1.0000000 0.0000000 ) 8542 ( 1.0000000 0.0000000 0.0000000 ) 8543 8544 8545 isym = 3 inv. 180 deg rotation - cart. axis [1,0,0] 8546 8547 cryst. s( 3) = ( 0 1 -1 ) f =( 0.2500000 ) 8548 ( 0 1 0 ) ( 0.2500000 ) 8549 ( -1 1 0 ) ( 0.2500000 ) 8550 8551 cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8552 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 8553 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8554 8555 8556 isym = 4 inv. 180 deg rotation - cart. axis [1,0,1] 8557 8558 cryst. s( 4) = ( 1 0 0 ) 8559 ( 0 0 1 ) 8560 ( 0 1 0 ) 8561 8562 cart. s( 4) = ( 0.0000000 0.0000000 -1.0000000 ) 8563 ( 0.0000000 1.0000000 0.0000000 ) 8564 ( -1.0000000 0.0000000 0.0000000 ) 8565 8566 8567 isym = 5 90 deg rotation - cart. axis [0,1,0] 8568 8569 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 8570 ( -1 1 0 ) ( 0.2500000 ) 8571 ( 0 1 0 ) ( 0.2500000 ) 8572 8573 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 8574 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 8575 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8576 8577 8578 isym = 6 180 deg rotation - cart. axis [0,1,0] 8579 8580 cryst. s( 6) = ( -1 0 0 ) 8581 ( -1 0 1 ) 8582 ( -1 1 0 ) 8583 8584 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 8585 ( 0.0000000 1.0000000 0.0000000 ) 8586 ( 0.0000000 0.0000000 -1.0000000 ) 8587 8588 8589 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 8590 8591 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 8592 ( -1 0 1 ) ( 0.2500000 ) 8593 ( 0 0 1 ) ( 0.2500000 ) 8594 8595 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8596 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 8597 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8598 8599 8600 isym = 8 90 deg rotation - cart. axis [0,-1,0] 8601 8602 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 8603 ( 0 0 1 ) ( 0.2500000 ) 8604 ( -1 0 1 ) ( 0.2500000 ) 8605 8606 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 8607 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 8608 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8609 8610 8611 isym = 9 120 deg rotation - cart. axis [1,-1,1] 8612 8613 cryst. s( 9) = ( 0 -1 0 ) 8614 ( 1 -1 0 ) 8615 ( 0 -1 1 ) 8616 8617 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 8618 ( 0.0000000 0.0000000 -1.0000000 ) 8619 ( 1.0000000 0.0000000 0.0000000 ) 8620 8621 8622 isym = 10 180 deg rotation - cart. axis [-1,0,1] 8623 8624 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 8625 ( 1 -1 0 ) ( 0.2500000 ) 8626 ( 1 0 -1 ) ( 0.2500000 ) 8627 8628 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 8629 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8630 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8631 8632 8633 isym = 11 180 deg rotation - cart. axis [1,0,1] 8634 8635 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 8636 ( 0 0 -1 ) ( 0.2500000 ) 8637 ( 0 -1 0 ) ( 0.2500000 ) 8638 8639 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 8640 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8641 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8642 8643 8644 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 8645 8646 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 8647 ( 1 0 -1 ) ( 0.2500000 ) 8648 ( 1 -1 0 ) ( 0.2500000 ) 8649 8650 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8651 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8652 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8653 8654 8655 isym = 13 180 deg rotation - cart. axis [0,1,1] 8656 8657 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 8658 ( 0 1 0 ) ( 0.2500000 ) 8659 ( 0 1 -1 ) ( 0.2500000 ) 8660 8661 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8662 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8663 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 8664 8665 8666 isym = 14 180 deg rotation - cart. axis [0,1,-1] 8667 8668 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 8669 ( 0 -1 0 ) ( 0.2500000 ) 8670 ( -1 0 0 ) ( 0.2500000 ) 8671 8672 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8673 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8674 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8675 8676 8677 isym = 15 90 deg rotation - cart. axis [-1,0,0] 8678 8679 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 8680 ( -1 0 1 ) ( 0.2500000 ) 8681 ( 0 -1 1 ) ( 0.2500000 ) 8682 8683 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8684 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8685 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8686 8687 8688 isym = 16 90 deg rotation - cart. axis [1,0,0] 8689 8690 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 8691 ( 1 0 -1 ) ( 0.2500000 ) 8692 ( 1 0 0 ) ( 0.2500000 ) 8693 8694 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8695 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8696 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 8697 8698 8699 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 8700 8701 cryst. s(17) = ( -1 0 1 ) 8702 ( -1 1 0 ) 8703 ( -1 0 0 ) 8704 8705 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 8706 ( 0.0000000 0.0000000 1.0000000 ) 8707 ( 1.0000000 0.0000000 0.0000000 ) 8708 8709 8710 isym = 18 120 deg rotation - cart. axis [-1,1,1] 8711 8712 cryst. s(18) = ( 0 1 0 ) 8713 ( 0 0 1 ) 8714 ( 1 0 0 ) 8715 8716 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 8717 ( 0.0000000 0.0000000 1.0000000 ) 8718 ( -1.0000000 0.0000000 0.0000000 ) 8719 8720 8721 isym = 19 120 deg rotation - cart. axis [1,1,-1] 8722 8723 cryst. s(19) = ( 1 0 -1 ) 8724 ( 0 0 -1 ) 8725 ( 0 1 -1 ) 8726 8727 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 8728 ( 0.0000000 0.0000000 -1.0000000 ) 8729 ( -1.0000000 0.0000000 0.0000000 ) 8730 8731 8732 isym = 20 180 deg rotation - cart. axis [0,0,1] 8733 8734 cryst. s(20) = ( 0 1 -1 ) 8735 ( 1 0 -1 ) 8736 ( 0 0 -1 ) 8737 8738 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 8739 ( 0.0000000 -1.0000000 0.0000000 ) 8740 ( 0.0000000 0.0000000 1.0000000 ) 8741 8742 8743 isym = 21 120 deg rotation - cart. axis [1,1,1] 8744 8745 cryst. s(21) = ( 0 0 -1 ) 8746 ( 0 1 -1 ) 8747 ( 1 0 -1 ) 8748 8749 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 8750 ( 1.0000000 0.0000000 0.0000000 ) 8751 ( 0.0000000 1.0000000 0.0000000 ) 8752 8753 8754 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 8755 8756 cryst. s(22) = ( 1 -1 0 ) 8757 ( 0 -1 0 ) 8758 ( 0 -1 1 ) 8759 8760 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 8761 ( 0.0000000 0.0000000 -1.0000000 ) 8762 ( 0.0000000 -1.0000000 0.0000000 ) 8763 8764 8765 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 8766 8767 cryst. s(23) = ( 0 0 1 ) 8768 ( 1 0 0 ) 8769 ( 0 1 0 ) 8770 8771 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 8772 ( -1.0000000 0.0000000 0.0000000 ) 8773 ( 0.0000000 1.0000000 0.0000000 ) 8774 8775 8776 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 8777 8778 cryst. s(24) = ( 1 -1 0 ) 8779 ( 0 -1 1 ) 8780 ( 0 -1 0 ) 8781 8782 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 8783 ( 1.0000000 0.0000000 0.0000000 ) 8784 ( 0.0000000 -1.0000000 0.0000000 ) 8785 8786 8787 isym = 25 inversion 8788 8789 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 8790 ( 0 -1 0 ) ( 0.2500000 ) 8791 ( 0 0 -1 ) ( 0.2500000 ) 8792 8793 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 8794 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 8795 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8796 8797 8798 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 8799 8800 cryst. s(26) = ( -1 1 0 ) 8801 ( -1 0 0 ) 8802 ( -1 0 1 ) 8803 8804 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 8805 ( -1.0000000 0.0000000 0.0000000 ) 8806 ( 0.0000000 -1.0000000 0.0000000 ) 8807 8808 8809 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 8810 8811 cryst. s(27) = ( 0 1 0 ) 8812 ( 1 0 0 ) 8813 ( 0 0 1 ) 8814 8815 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 8816 ( -1.0000000 0.0000000 0.0000000 ) 8817 ( 0.0000000 0.0000000 1.0000000 ) 8818 8819 8820 isym = 28 90 deg rotation - cart. axis [0,0,-1] 8821 8822 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 8823 ( 0 1 -1 ) ( 0.2500000 ) 8824 ( -1 1 0 ) ( 0.2500000 ) 8825 8826 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 8827 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8828 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8829 8830 8831 isym = 29 180 deg rotation - cart. axis [1,0,0] 8832 8833 cryst. s(29) = ( 0 -1 1 ) 8834 ( 0 -1 0 ) 8835 ( 1 -1 0 ) 8836 8837 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 8838 ( 0.0000000 -1.0000000 0.0000000 ) 8839 ( 0.0000000 0.0000000 -1.0000000 ) 8840 8841 8842 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 8843 8844 cryst. s(30) = ( 1 0 -1 ) 8845 ( 0 1 -1 ) 8846 ( 0 0 -1 ) 8847 8848 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 8849 ( 1.0000000 0.0000000 0.0000000 ) 8850 ( 0.0000000 0.0000000 1.0000000 ) 8851 8852 8853 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 8854 8855 cryst. s(31) = ( 0 -1 0 ) 8856 ( 0 -1 1 ) 8857 ( 1 -1 0 ) 8858 8859 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 8860 ( 1.0000000 0.0000000 0.0000000 ) 8861 ( 0.0000000 0.0000000 -1.0000000 ) 8862 8863 8864 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 8865 8866 cryst. s(32) = ( -1 0 1 ) 8867 ( -1 0 0 ) 8868 ( -1 1 0 ) 8869 8870 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 8871 ( -1.0000000 0.0000000 0.0000000 ) 8872 ( 0.0000000 0.0000000 -1.0000000 ) 8873 8874 8875 isym = 33 90 deg rotation - cart. axis [0,0,1] 8876 8877 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 8878 ( 1 0 0 ) ( 0.2500000 ) 8879 ( 1 -1 0 ) ( 0.2500000 ) 8880 8881 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 8882 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8883 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8884 8885 8886 isym = 34 180 deg rotation - cart. axis [1,1,0] 8887 8888 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 8889 ( -1 0 0 ) ( 0.2500000 ) 8890 ( 0 0 -1 ) ( 0.2500000 ) 8891 8892 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 8893 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8894 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8895 8896 8897 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 8898 8899 cryst. s(35) = ( 0 -1 1 ) 8900 ( 1 -1 0 ) 8901 ( 0 -1 0 ) 8902 8903 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 8904 ( 0.0000000 -1.0000000 0.0000000 ) 8905 ( 1.0000000 0.0000000 0.0000000 ) 8906 8907 8908 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 8909 8910 cryst. s(36) = ( 0 1 -1 ) 8911 ( 0 0 -1 ) 8912 ( 1 0 -1 ) 8913 8914 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 8915 ( 0.0000000 -1.0000000 0.0000000 ) 8916 ( -1.0000000 0.0000000 0.0000000 ) 8917 8918 8919 isym = 37 180 deg rotation - cart. axis [1,-1,0] 8920 8921 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 8922 ( 0 -1 1 ) ( 0.2500000 ) 8923 ( 0 0 1 ) ( 0.2500000 ) 8924 8925 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 8926 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8927 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8928 8929 8930 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 8931 8932 cryst. s(38) = ( 0 0 1 ) 8933 ( 0 1 0 ) 8934 ( 1 0 0 ) 8935 8936 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 8937 ( 0.0000000 0.0000000 1.0000000 ) 8938 ( 0.0000000 1.0000000 0.0000000 ) 8939 8940 8941 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 8942 8943 cryst. s(39) = ( 0 0 -1 ) 8944 ( 1 0 -1 ) 8945 ( 0 1 -1 ) 8946 8947 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 8948 ( 0.0000000 0.0000000 -1.0000000 ) 8949 ( 0.0000000 1.0000000 0.0000000 ) 8950 8951 8952 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 8953 8954 cryst. s(40) = ( -1 1 0 ) 8955 ( -1 0 1 ) 8956 ( -1 0 0 ) 8957 8958 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 8959 ( 0.0000000 0.0000000 1.0000000 ) 8960 ( 0.0000000 -1.0000000 0.0000000 ) 8961 8962 8963 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 8964 8965 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 8966 ( 1 -1 0 ) ( 0.2500000 ) 8967 ( 1 0 0 ) ( 0.2500000 ) 8968 8969 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 8970 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8971 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8972 8973 8974 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 8975 8976 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 8977 ( 0 0 -1 ) ( 0.2500000 ) 8978 ( -1 0 0 ) ( 0.2500000 ) 8979 8980 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 8981 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 8982 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8983 8984 8985 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 8986 8987 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 8988 ( 0 0 1 ) ( 0.2500000 ) 8989 ( 0 -1 1 ) ( 0.2500000 ) 8990 8991 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 8992 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 8993 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 8994 8995 8996 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 8997 8998 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 8999 ( -1 1 0 ) ( 0.2500000 ) 9000 ( 0 1 -1 ) ( 0.2500000 ) 9001 9002 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 9003 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 9004 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9005 9006 9007 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 9008 9009 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 9010 ( 0 -1 1 ) ( 0.2500000 ) 9011 ( -1 0 1 ) ( 0.2500000 ) 9012 9013 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 9014 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9015 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9016 9017 9018 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 9019 9020 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 9021 ( 1 0 0 ) ( 0.2500000 ) 9022 ( 1 0 -1 ) ( 0.2500000 ) 9023 9024 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 9025 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9026 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9027 9028 9029 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 9030 9031 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 9032 ( -1 0 0 ) ( 0.2500000 ) 9033 ( 0 -1 0 ) ( 0.2500000 ) 9034 9035 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 9036 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9037 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9038 9039 9040 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 9041 9042 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 9043 ( 0 1 -1 ) ( 0.2500000 ) 9044 ( 0 1 0 ) ( 0.2500000 ) 9045 9046 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 9047 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9048 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9049 9050 iq, i, isym, nog, non_symmorphic 9051 5 1 14 T T 9052 5 2 15 T T 9053 5 3 22 T F 9054 5 4 24 T F 9055 5 5 26 T F 9056 5 6 40 T F 9057 5 7 45 T T 9058 5 8 47 T T 9059 Frequencies of the matrix for the first q in the star (cm^{-1}) 9060 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 9061 Frequencies of the matrix for the first q in the star (meV) 9062 83.55711 83.55711 118.21584 143.70177 143.70177 163.27118 9063 0.0000000000 0.0000000000 9064 0.0000000000 0.0000000000 9065 0.0000000000 0.0000000000 9066 0.0000000000 -0.0000000000 9067 0.0000000000 -0.0000000000 9068 0.0000000000 0.0000000000 9069 0.0000000000 0.0000000000 9070 0.0000000000 0.0000000000 9071 0.0000000000 0.0000000000 9072 0.0000000000 -0.0000000000 9073 0.0000000000 -0.0000000000 9074 0.0000000000 0.0000000000 9075 0.0000000000 0.0000000000 9076 0.0000000000 0.0000000000 9077 -0.0000000000 0.0000000000 9078 0.0000000000 0.0000000000 9079 0.0000000000 0.0000000000 9080 0.0000000000 -0.0000000000 9081 0.0000000000 0.0000000000 9082 0.0000000000 0.0000000000 9083 0.0000000000 0.0000000000 9084 0.0000000000 0.0000000000 9085 0.0000000000 0.0000000000 9086 0.0000000000 0.0000000000 9087 0.0000000000 0.0000000000 9088 0.0000000000 0.0000000000 9089 0.0000000000 0.0000000000 9090 0.0000000000 0.0000000000 9091 0.0000000000 0.0000000000 9092 0.0000000000 0.0000000000 9093 0.0000000000 0.0000000000 9094 0.0000000000 0.0000000000 9095 -0.0000000000 0.0000000000 9096 0.0000000000 0.0000000000 9097 0.0000000000 0.0000000000 9098 -0.0000000000 0.0000000000 9099 Frequencies of the matrix for the current q in the star (cm^{-1}) 9100 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 9101 q( 15 ) = ( 0.6666667 0.0000000 0.0000000 ) 9102 s frac. trans. 9103 9104 isym = 1 identity 9105 9106 cryst. s( 1) = ( 1 0 0 ) 9107 ( 0 1 0 ) 9108 ( 0 0 1 ) 9109 9110 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 9111 ( 0.0000000 1.0000000 0.0000000 ) 9112 ( 0.0000000 0.0000000 1.0000000 ) 9113 9114 9115 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 9116 9117 cryst. s( 2) = ( -1 0 0 ) 9118 ( -1 1 0 ) 9119 ( -1 0 1 ) 9120 9121 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 9122 ( 0.0000000 1.0000000 0.0000000 ) 9123 ( 1.0000000 0.0000000 0.0000000 ) 9124 9125 9126 isym = 3 inv. 180 deg rotation - cart. axis [1,0,0] 9127 9128 cryst. s( 3) = ( 0 1 -1 ) f =( 0.2500000 ) 9129 ( 0 1 0 ) ( 0.2500000 ) 9130 ( -1 1 0 ) ( 0.2500000 ) 9131 9132 cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9133 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9134 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 9135 9136 9137 isym = 4 inv. 180 deg rotation - cart. axis [1,0,1] 9138 9139 cryst. s( 4) = ( 1 0 0 ) 9140 ( 0 0 1 ) 9141 ( 0 1 0 ) 9142 9143 cart. s( 4) = ( 0.0000000 0.0000000 -1.0000000 ) 9144 ( 0.0000000 1.0000000 0.0000000 ) 9145 ( -1.0000000 0.0000000 0.0000000 ) 9146 9147 9148 isym = 5 90 deg rotation - cart. axis [0,1,0] 9149 9150 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 9151 ( -1 1 0 ) ( 0.2500000 ) 9152 ( 0 1 0 ) ( 0.2500000 ) 9153 9154 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 9155 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9156 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9157 9158 9159 isym = 6 180 deg rotation - cart. axis [0,1,0] 9160 9161 cryst. s( 6) = ( -1 0 0 ) 9162 ( -1 0 1 ) 9163 ( -1 1 0 ) 9164 9165 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 9166 ( 0.0000000 1.0000000 0.0000000 ) 9167 ( 0.0000000 0.0000000 -1.0000000 ) 9168 9169 9170 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 9171 9172 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 9173 ( -1 0 1 ) ( 0.2500000 ) 9174 ( 0 0 1 ) ( 0.2500000 ) 9175 9176 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9177 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9178 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 9179 9180 9181 isym = 8 90 deg rotation - cart. axis [0,-1,0] 9182 9183 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 9184 ( 0 0 1 ) ( 0.2500000 ) 9185 ( -1 0 1 ) ( 0.2500000 ) 9186 9187 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 9188 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9189 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9190 9191 9192 isym = 9 120 deg rotation - cart. axis [1,-1,1] 9193 9194 cryst. s( 9) = ( 0 -1 0 ) 9195 ( 1 -1 0 ) 9196 ( 0 -1 1 ) 9197 9198 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 9199 ( 0.0000000 0.0000000 -1.0000000 ) 9200 ( 1.0000000 0.0000000 0.0000000 ) 9201 9202 9203 isym = 10 180 deg rotation - cart. axis [-1,0,1] 9204 9205 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 9206 ( 1 -1 0 ) ( 0.2500000 ) 9207 ( 1 0 -1 ) ( 0.2500000 ) 9208 9209 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 9210 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9211 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9212 9213 9214 isym = 11 180 deg rotation - cart. axis [1,0,1] 9215 9216 cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 ) 9217 ( 0 0 -1 ) ( 0.2500000 ) 9218 ( 0 -1 0 ) ( 0.2500000 ) 9219 9220 cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 9221 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9222 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9223 9224 9225 isym = 12 inv. 180 deg rotation - cart. axis [0,1,0] 9226 9227 cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 ) 9228 ( 1 0 -1 ) ( 0.2500000 ) 9229 ( 1 -1 0 ) ( 0.2500000 ) 9230 9231 cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9232 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9233 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 9234 9235 9236 isym = 13 180 deg rotation - cart. axis [0,1,1] 9237 9238 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 9239 ( 0 1 0 ) ( 0.2500000 ) 9240 ( 0 1 -1 ) ( 0.2500000 ) 9241 9242 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9243 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 9244 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9245 9246 9247 isym = 14 180 deg rotation - cart. axis [0,1,-1] 9248 9249 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 9250 ( 0 -1 0 ) ( 0.2500000 ) 9251 ( -1 0 0 ) ( 0.2500000 ) 9252 9253 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9254 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 9255 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9256 9257 9258 isym = 15 90 deg rotation - cart. axis [-1,0,0] 9259 9260 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 9261 ( -1 0 1 ) ( 0.2500000 ) 9262 ( 0 -1 1 ) ( 0.2500000 ) 9263 9264 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9265 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 9266 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9267 9268 9269 isym = 16 90 deg rotation - cart. axis [1,0,0] 9270 9271 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 9272 ( 1 0 -1 ) ( 0.2500000 ) 9273 ( 1 0 0 ) ( 0.2500000 ) 9274 9275 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9276 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 9277 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9278 9279 9280 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 9281 9282 cryst. s(17) = ( -1 0 1 ) 9283 ( -1 1 0 ) 9284 ( -1 0 0 ) 9285 9286 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 9287 ( 0.0000000 0.0000000 1.0000000 ) 9288 ( 1.0000000 0.0000000 0.0000000 ) 9289 9290 9291 isym = 18 120 deg rotation - cart. axis [-1,1,1] 9292 9293 cryst. s(18) = ( 0 1 0 ) 9294 ( 0 0 1 ) 9295 ( 1 0 0 ) 9296 9297 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 9298 ( 0.0000000 0.0000000 1.0000000 ) 9299 ( -1.0000000 0.0000000 0.0000000 ) 9300 9301 9302 isym = 19 120 deg rotation - cart. axis [1,1,-1] 9303 9304 cryst. s(19) = ( 1 0 -1 ) 9305 ( 0 0 -1 ) 9306 ( 0 1 -1 ) 9307 9308 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 9309 ( 0.0000000 0.0000000 -1.0000000 ) 9310 ( -1.0000000 0.0000000 0.0000000 ) 9311 9312 9313 isym = 20 180 deg rotation - cart. axis [0,0,1] 9314 9315 cryst. s(20) = ( 0 1 -1 ) 9316 ( 1 0 -1 ) 9317 ( 0 0 -1 ) 9318 9319 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 9320 ( 0.0000000 -1.0000000 0.0000000 ) 9321 ( 0.0000000 0.0000000 1.0000000 ) 9322 9323 9324 isym = 21 120 deg rotation - cart. axis [1,1,1] 9325 9326 cryst. s(21) = ( 0 0 -1 ) 9327 ( 0 1 -1 ) 9328 ( 1 0 -1 ) 9329 9330 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 9331 ( 1.0000000 0.0000000 0.0000000 ) 9332 ( 0.0000000 1.0000000 0.0000000 ) 9333 9334 9335 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 9336 9337 cryst. s(22) = ( 1 -1 0 ) 9338 ( 0 -1 0 ) 9339 ( 0 -1 1 ) 9340 9341 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 9342 ( 0.0000000 0.0000000 -1.0000000 ) 9343 ( 0.0000000 -1.0000000 0.0000000 ) 9344 9345 9346 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 9347 9348 cryst. s(23) = ( 0 0 1 ) 9349 ( 1 0 0 ) 9350 ( 0 1 0 ) 9351 9352 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 9353 ( -1.0000000 0.0000000 0.0000000 ) 9354 ( 0.0000000 1.0000000 0.0000000 ) 9355 9356 9357 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 9358 9359 cryst. s(24) = ( 1 -1 0 ) 9360 ( 0 -1 1 ) 9361 ( 0 -1 0 ) 9362 9363 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 9364 ( 1.0000000 0.0000000 0.0000000 ) 9365 ( 0.0000000 -1.0000000 0.0000000 ) 9366 9367 9368 isym = 25 inversion 9369 9370 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 9371 ( 0 -1 0 ) ( 0.2500000 ) 9372 ( 0 0 -1 ) ( 0.2500000 ) 9373 9374 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9375 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9376 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 9377 9378 9379 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 9380 9381 cryst. s(26) = ( -1 1 0 ) 9382 ( -1 0 0 ) 9383 ( -1 0 1 ) 9384 9385 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 9386 ( -1.0000000 0.0000000 0.0000000 ) 9387 ( 0.0000000 -1.0000000 0.0000000 ) 9388 9389 9390 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 9391 9392 cryst. s(27) = ( 0 1 0 ) 9393 ( 1 0 0 ) 9394 ( 0 0 1 ) 9395 9396 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 9397 ( -1.0000000 0.0000000 0.0000000 ) 9398 ( 0.0000000 0.0000000 1.0000000 ) 9399 9400 9401 isym = 28 90 deg rotation - cart. axis [0,0,-1] 9402 9403 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 9404 ( 0 1 -1 ) ( 0.2500000 ) 9405 ( -1 1 0 ) ( 0.2500000 ) 9406 9407 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 9408 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9409 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 9410 9411 9412 isym = 29 180 deg rotation - cart. axis [1,0,0] 9413 9414 cryst. s(29) = ( 0 -1 1 ) 9415 ( 0 -1 0 ) 9416 ( 1 -1 0 ) 9417 9418 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 9419 ( 0.0000000 -1.0000000 0.0000000 ) 9420 ( 0.0000000 0.0000000 -1.0000000 ) 9421 9422 9423 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 9424 9425 cryst. s(30) = ( 1 0 -1 ) 9426 ( 0 1 -1 ) 9427 ( 0 0 -1 ) 9428 9429 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 9430 ( 1.0000000 0.0000000 0.0000000 ) 9431 ( 0.0000000 0.0000000 1.0000000 ) 9432 9433 9434 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 9435 9436 cryst. s(31) = ( 0 -1 0 ) 9437 ( 0 -1 1 ) 9438 ( 1 -1 0 ) 9439 9440 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 9441 ( 1.0000000 0.0000000 0.0000000 ) 9442 ( 0.0000000 0.0000000 -1.0000000 ) 9443 9444 9445 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 9446 9447 cryst. s(32) = ( -1 0 1 ) 9448 ( -1 0 0 ) 9449 ( -1 1 0 ) 9450 9451 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 9452 ( -1.0000000 0.0000000 0.0000000 ) 9453 ( 0.0000000 0.0000000 -1.0000000 ) 9454 9455 9456 isym = 33 90 deg rotation - cart. axis [0,0,1] 9457 9458 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 9459 ( 1 0 0 ) ( 0.2500000 ) 9460 ( 1 -1 0 ) ( 0.2500000 ) 9461 9462 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 9463 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9464 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 9465 9466 9467 isym = 34 180 deg rotation - cart. axis [1,1,0] 9468 9469 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 9470 ( -1 0 0 ) ( 0.2500000 ) 9471 ( 0 0 -1 ) ( 0.2500000 ) 9472 9473 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 9474 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9475 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 9476 9477 9478 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 9479 9480 cryst. s(35) = ( 0 -1 1 ) 9481 ( 1 -1 0 ) 9482 ( 0 -1 0 ) 9483 9484 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 9485 ( 0.0000000 -1.0000000 0.0000000 ) 9486 ( 1.0000000 0.0000000 0.0000000 ) 9487 9488 9489 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 9490 9491 cryst. s(36) = ( 0 1 -1 ) 9492 ( 0 0 -1 ) 9493 ( 1 0 -1 ) 9494 9495 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 9496 ( 0.0000000 -1.0000000 0.0000000 ) 9497 ( -1.0000000 0.0000000 0.0000000 ) 9498 9499 9500 isym = 37 180 deg rotation - cart. axis [1,-1,0] 9501 9502 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 9503 ( 0 -1 1 ) ( 0.2500000 ) 9504 ( 0 0 1 ) ( 0.2500000 ) 9505 9506 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 9507 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9508 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 9509 9510 9511 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 9512 9513 cryst. s(38) = ( 0 0 1 ) 9514 ( 0 1 0 ) 9515 ( 1 0 0 ) 9516 9517 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 9518 ( 0.0000000 0.0000000 1.0000000 ) 9519 ( 0.0000000 1.0000000 0.0000000 ) 9520 9521 9522 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 9523 9524 cryst. s(39) = ( 0 0 -1 ) 9525 ( 1 0 -1 ) 9526 ( 0 1 -1 ) 9527 9528 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 9529 ( 0.0000000 0.0000000 -1.0000000 ) 9530 ( 0.0000000 1.0000000 0.0000000 ) 9531 9532 9533 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 9534 9535 cryst. s(40) = ( -1 1 0 ) 9536 ( -1 0 1 ) 9537 ( -1 0 0 ) 9538 9539 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 9540 ( 0.0000000 0.0000000 1.0000000 ) 9541 ( 0.0000000 -1.0000000 0.0000000 ) 9542 9543 9544 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 9545 9546 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 9547 ( 1 -1 0 ) ( 0.2500000 ) 9548 ( 1 0 0 ) ( 0.2500000 ) 9549 9550 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 9551 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 9552 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9553 9554 9555 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 9556 9557 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 9558 ( 0 0 -1 ) ( 0.2500000 ) 9559 ( -1 0 0 ) ( 0.2500000 ) 9560 9561 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 9562 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 9563 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9564 9565 9566 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 9567 9568 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 9569 ( 0 0 1 ) ( 0.2500000 ) 9570 ( 0 -1 1 ) ( 0.2500000 ) 9571 9572 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 9573 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 9574 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9575 9576 9577 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 9578 9579 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 9580 ( -1 1 0 ) ( 0.2500000 ) 9581 ( 0 1 -1 ) ( 0.2500000 ) 9582 9583 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 9584 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 9585 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9586 9587 9588 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 9589 9590 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 9591 ( 0 -1 1 ) ( 0.2500000 ) 9592 ( -1 0 1 ) ( 0.2500000 ) 9593 9594 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 9595 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9596 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9597 9598 9599 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 9600 9601 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 9602 ( 1 0 0 ) ( 0.2500000 ) 9603 ( 1 0 -1 ) ( 0.2500000 ) 9604 9605 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 9606 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9607 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9608 9609 9610 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 9611 9612 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 9613 ( -1 0 0 ) ( 0.2500000 ) 9614 ( 0 -1 0 ) ( 0.2500000 ) 9615 9616 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 9617 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9618 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9619 9620 9621 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 9622 9623 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 9624 ( 0 1 -1 ) ( 0.2500000 ) 9625 ( 0 1 0 ) ( 0.2500000 ) 9626 9627 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 9628 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9629 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9630 9631 iq, i, isym, nog, non_symmorphic 9632 6 1 17 T F 9633 6 2 19 T F 9634 6 3 28 T T 9635 6 4 30 T F 9636 6 5 32 T F 9637 6 6 34 T T 9638 6 7 42 T T 9639 6 8 44 T T 9640 Frequencies of the matrix for the first q in the star (cm^{-1}) 9641 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 9642 Frequencies of the matrix for the first q in the star (meV) 9643 83.55711 83.55711 118.21584 143.70177 143.70177 163.27118 9644 0.0000000000 0.0000000000 9645 0.0000000000 0.0000000000 9646 0.0000000000 0.0000000000 9647 0.0000000000 0.0000000000 9648 0.0000000000 0.0000000000 9649 0.0000000000 0.0000000000 9650 0.0000000000 0.0000000000 9651 0.0000000000 0.0000000000 9652 0.0000000000 0.0000000000 9653 0.0000000000 0.0000000000 9654 0.0000000000 0.0000000000 9655 0.0000000000 0.0000000000 9656 0.0000000000 0.0000000000 9657 0.0000000000 0.0000000000 9658 0.0000000000 0.0000000000 9659 0.0000000000 0.0000000000 9660 0.0000000000 0.0000000000 9661 0.0000000000 0.0000000000 9662 0.0000000000 0.0000000000 9663 0.0000000000 0.0000000000 9664 0.0000000000 0.0000000000 9665 0.0000000000 0.0000000000 9666 0.0000000000 0.0000000000 9667 0.0000000000 0.0000000000 9668 0.0000000000 0.0000000000 9669 0.0000000000 0.0000000000 9670 0.0000000000 0.0000000000 9671 0.0000000000 0.0000000000 9672 0.0000000000 0.0000000000 9673 0.0000000000 0.0000000000 9674 0.0000000000 0.0000000000 9675 0.0000000000 0.0000000000 9676 0.0000000000 0.0000000000 9677 0.0000000000 0.0000000000 9678 0.0000000000 0.0000000000 9679 0.0000000000 0.0000000000 9680 Frequencies of the matrix for the current q in the star (cm^{-1}) 9681 673.93355 673.93355 953.47504 1159.03294 1159.03294 1316.87086 9682 9683 9684 =================================================================== 9685 irreducible q point # 4 9686 =================================================================== 9687 9688 Symmetries of small group of q: 4 9689 9690 Number of q in the star = 12 9691 List of q in the star: 9692 1 0.666666667 0.000000000 0.666666667 9693 2 0.666666667 0.000000000 -0.666666667 9694 3 -0.666666667 0.000000000 -0.666666667 9695 4 -0.666666667 0.000000000 0.666666667 9696 5 0.000000000 -0.666666667 0.666666667 9697 6 -0.666666667 0.666666667 0.000000000 9698 7 -0.666666667 -0.666666667 0.000000000 9699 8 0.666666667 0.666666667 0.000000000 9700 9 0.666666667 -0.666666667 0.000000000 9701 10 0.000000000 0.666666667 0.666666667 9702 11 0.000000000 0.666666667 -0.666666667 9703 12 0.000000000 -0.666666667 -0.666666667 9704 Frequencies of the matrix for the current q in the star (cm^-1) 9705 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 9706 Frequencies of the matrix for the current q in the star (cm^-1) 9707 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 9708 Frequencies of the matrix for the current q in the star (cm^-1) 9709 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 9710 Frequencies of the matrix for the current q in the star (cm^-1) 9711 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 9712 Frequencies of the matrix for the current q in the star (cm^-1) 9713 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 9714 Frequencies of the matrix for the current q in the star (cm^-1) 9715 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 9716 Frequencies of the matrix for the current q in the star (cm^-1) 9717 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 9718 Frequencies of the matrix for the current q in the star (cm^-1) 9719 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 9720 Frequencies of the matrix for the current q in the star (cm^-1) 9721 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 9722 Frequencies of the matrix for the current q in the star (cm^-1) 9723 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 9724 Frequencies of the matrix for the current q in the star (cm^-1) 9725 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 9726 Frequencies of the matrix for the current q in the star (cm^-1) 9727 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 9728 9729 q( 16 ) = ( 0.6666667 0.0000000 0.6666667 ) 9730 s frac. trans. 9731 9732 isym = 1 identity 9733 9734 cryst. s( 1) = ( 1 0 0 ) 9735 ( 0 1 0 ) 9736 ( 0 0 1 ) 9737 9738 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 9739 ( 0.0000000 1.0000000 0.0000000 ) 9740 ( 0.0000000 0.0000000 1.0000000 ) 9741 9742 9743 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 9744 9745 cryst. s( 2) = ( -1 0 0 ) 9746 ( -1 1 0 ) 9747 ( -1 0 1 ) 9748 9749 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 9750 ( 0.0000000 1.0000000 0.0000000 ) 9751 ( 1.0000000 0.0000000 0.0000000 ) 9752 9753 9754 isym = 3 180 deg rotation - cart. axis [1,0,1] 9755 9756 cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 ) 9757 ( 0 0 -1 ) ( 0.2500000 ) 9758 ( 0 -1 0 ) ( 0.2500000 ) 9759 9760 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 9761 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9762 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9763 9764 9765 isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 9766 9767 cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 ) 9768 ( 1 0 -1 ) ( 0.2500000 ) 9769 ( 1 -1 0 ) ( 0.2500000 ) 9770 9771 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9772 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9773 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 9774 9775 9776 isym = 5 90 deg rotation - cart. axis [0,1,0] 9777 9778 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 9779 ( -1 1 0 ) ( 0.2500000 ) 9780 ( 0 1 0 ) ( 0.2500000 ) 9781 9782 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 9783 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9784 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9785 9786 9787 isym = 6 180 deg rotation - cart. axis [0,1,0] 9788 9789 cryst. s( 6) = ( -1 0 0 ) 9790 ( -1 0 1 ) 9791 ( -1 1 0 ) 9792 9793 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 9794 ( 0.0000000 1.0000000 0.0000000 ) 9795 ( 0.0000000 0.0000000 -1.0000000 ) 9796 9797 9798 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 9799 9800 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 9801 ( -1 0 1 ) ( 0.2500000 ) 9802 ( 0 0 1 ) ( 0.2500000 ) 9803 9804 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9805 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9806 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 9807 9808 9809 isym = 8 90 deg rotation - cart. axis [0,-1,0] 9810 9811 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 9812 ( 0 0 1 ) ( 0.2500000 ) 9813 ( -1 0 1 ) ( 0.2500000 ) 9814 9815 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 9816 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9817 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9818 9819 9820 isym = 9 120 deg rotation - cart. axis [1,-1,1] 9821 9822 cryst. s( 9) = ( 0 -1 0 ) 9823 ( 1 -1 0 ) 9824 ( 0 -1 1 ) 9825 9826 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 9827 ( 0.0000000 0.0000000 -1.0000000 ) 9828 ( 1.0000000 0.0000000 0.0000000 ) 9829 9830 9831 isym = 10 180 deg rotation - cart. axis [-1,0,1] 9832 9833 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 9834 ( 1 -1 0 ) ( 0.2500000 ) 9835 ( 1 0 -1 ) ( 0.2500000 ) 9836 9837 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 9838 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9839 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 9840 9841 9842 isym = 11 inv. 180 deg rotation - cart. axis [1,0,0] 9843 9844 cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) 9845 ( 0 1 0 ) ( 0.2500000 ) 9846 ( -1 1 0 ) ( 0.2500000 ) 9847 9848 cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9849 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9850 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 9851 9852 9853 isym = 12 inv. 180 deg rotation - cart. axis [1,0,1] 9854 9855 cryst. s(12) = ( 1 0 0 ) 9856 ( 0 0 1 ) 9857 ( 0 1 0 ) 9858 9859 cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) 9860 ( 0.0000000 1.0000000 0.0000000 ) 9861 ( -1.0000000 0.0000000 0.0000000 ) 9862 9863 9864 isym = 13 180 deg rotation - cart. axis [0,1,1] 9865 9866 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 9867 ( 0 1 0 ) ( 0.2500000 ) 9868 ( 0 1 -1 ) ( 0.2500000 ) 9869 9870 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9871 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 9872 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9873 9874 9875 isym = 14 180 deg rotation - cart. axis [0,1,-1] 9876 9877 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 9878 ( 0 -1 0 ) ( 0.2500000 ) 9879 ( -1 0 0 ) ( 0.2500000 ) 9880 9881 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9882 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 9883 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9884 9885 9886 isym = 15 90 deg rotation - cart. axis [-1,0,0] 9887 9888 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 9889 ( -1 0 1 ) ( 0.2500000 ) 9890 ( 0 -1 1 ) ( 0.2500000 ) 9891 9892 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9893 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 9894 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 9895 9896 9897 isym = 16 90 deg rotation - cart. axis [1,0,0] 9898 9899 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 9900 ( 1 0 -1 ) ( 0.2500000 ) 9901 ( 1 0 0 ) ( 0.2500000 ) 9902 9903 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 9904 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 9905 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 9906 9907 9908 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 9909 9910 cryst. s(17) = ( -1 0 1 ) 9911 ( -1 1 0 ) 9912 ( -1 0 0 ) 9913 9914 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 9915 ( 0.0000000 0.0000000 1.0000000 ) 9916 ( 1.0000000 0.0000000 0.0000000 ) 9917 9918 9919 isym = 18 120 deg rotation - cart. axis [-1,1,1] 9920 9921 cryst. s(18) = ( 0 1 0 ) 9922 ( 0 0 1 ) 9923 ( 1 0 0 ) 9924 9925 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 9926 ( 0.0000000 0.0000000 1.0000000 ) 9927 ( -1.0000000 0.0000000 0.0000000 ) 9928 9929 9930 isym = 19 120 deg rotation - cart. axis [1,1,-1] 9931 9932 cryst. s(19) = ( 1 0 -1 ) 9933 ( 0 0 -1 ) 9934 ( 0 1 -1 ) 9935 9936 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 9937 ( 0.0000000 0.0000000 -1.0000000 ) 9938 ( -1.0000000 0.0000000 0.0000000 ) 9939 9940 9941 isym = 20 180 deg rotation - cart. axis [0,0,1] 9942 9943 cryst. s(20) = ( 0 1 -1 ) 9944 ( 1 0 -1 ) 9945 ( 0 0 -1 ) 9946 9947 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 9948 ( 0.0000000 -1.0000000 0.0000000 ) 9949 ( 0.0000000 0.0000000 1.0000000 ) 9950 9951 9952 isym = 21 120 deg rotation - cart. axis [1,1,1] 9953 9954 cryst. s(21) = ( 0 0 -1 ) 9955 ( 0 1 -1 ) 9956 ( 1 0 -1 ) 9957 9958 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 9959 ( 1.0000000 0.0000000 0.0000000 ) 9960 ( 0.0000000 1.0000000 0.0000000 ) 9961 9962 9963 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 9964 9965 cryst. s(22) = ( 1 -1 0 ) 9966 ( 0 -1 0 ) 9967 ( 0 -1 1 ) 9968 9969 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 9970 ( 0.0000000 0.0000000 -1.0000000 ) 9971 ( 0.0000000 -1.0000000 0.0000000 ) 9972 9973 9974 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 9975 9976 cryst. s(23) = ( 0 0 1 ) 9977 ( 1 0 0 ) 9978 ( 0 1 0 ) 9979 9980 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 9981 ( -1.0000000 0.0000000 0.0000000 ) 9982 ( 0.0000000 1.0000000 0.0000000 ) 9983 9984 9985 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 9986 9987 cryst. s(24) = ( 1 -1 0 ) 9988 ( 0 -1 1 ) 9989 ( 0 -1 0 ) 9990 9991 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 9992 ( 1.0000000 0.0000000 0.0000000 ) 9993 ( 0.0000000 -1.0000000 0.0000000 ) 9994 9995 9996 isym = 25 inversion 9997 9998 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 9999 ( 0 -1 0 ) ( 0.2500000 ) 10000 ( 0 0 -1 ) ( 0.2500000 ) 10001 10002 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 10003 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10004 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10005 10006 10007 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 10008 10009 cryst. s(26) = ( -1 1 0 ) 10010 ( -1 0 0 ) 10011 ( -1 0 1 ) 10012 10013 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 10014 ( -1.0000000 0.0000000 0.0000000 ) 10015 ( 0.0000000 -1.0000000 0.0000000 ) 10016 10017 10018 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 10019 10020 cryst. s(27) = ( 0 1 0 ) 10021 ( 1 0 0 ) 10022 ( 0 0 1 ) 10023 10024 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 10025 ( -1.0000000 0.0000000 0.0000000 ) 10026 ( 0.0000000 0.0000000 1.0000000 ) 10027 10028 10029 isym = 28 90 deg rotation - cart. axis [0,0,-1] 10030 10031 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 10032 ( 0 1 -1 ) ( 0.2500000 ) 10033 ( -1 1 0 ) ( 0.2500000 ) 10034 10035 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 10036 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10037 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 10038 10039 10040 isym = 29 180 deg rotation - cart. axis [1,0,0] 10041 10042 cryst. s(29) = ( 0 -1 1 ) 10043 ( 0 -1 0 ) 10044 ( 1 -1 0 ) 10045 10046 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 10047 ( 0.0000000 -1.0000000 0.0000000 ) 10048 ( 0.0000000 0.0000000 -1.0000000 ) 10049 10050 10051 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 10052 10053 cryst. s(30) = ( 1 0 -1 ) 10054 ( 0 1 -1 ) 10055 ( 0 0 -1 ) 10056 10057 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 10058 ( 1.0000000 0.0000000 0.0000000 ) 10059 ( 0.0000000 0.0000000 1.0000000 ) 10060 10061 10062 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 10063 10064 cryst. s(31) = ( 0 -1 0 ) 10065 ( 0 -1 1 ) 10066 ( 1 -1 0 ) 10067 10068 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 10069 ( 1.0000000 0.0000000 0.0000000 ) 10070 ( 0.0000000 0.0000000 -1.0000000 ) 10071 10072 10073 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 10074 10075 cryst. s(32) = ( -1 0 1 ) 10076 ( -1 0 0 ) 10077 ( -1 1 0 ) 10078 10079 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 10080 ( -1.0000000 0.0000000 0.0000000 ) 10081 ( 0.0000000 0.0000000 -1.0000000 ) 10082 10083 10084 isym = 33 90 deg rotation - cart. axis [0,0,1] 10085 10086 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 10087 ( 1 0 0 ) ( 0.2500000 ) 10088 ( 1 -1 0 ) ( 0.2500000 ) 10089 10090 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 10091 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10092 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 10093 10094 10095 isym = 34 180 deg rotation - cart. axis [1,1,0] 10096 10097 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 10098 ( -1 0 0 ) ( 0.2500000 ) 10099 ( 0 0 -1 ) ( 0.2500000 ) 10100 10101 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 10102 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10103 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10104 10105 10106 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 10107 10108 cryst. s(35) = ( 0 -1 1 ) 10109 ( 1 -1 0 ) 10110 ( 0 -1 0 ) 10111 10112 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 10113 ( 0.0000000 -1.0000000 0.0000000 ) 10114 ( 1.0000000 0.0000000 0.0000000 ) 10115 10116 10117 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 10118 10119 cryst. s(36) = ( 0 1 -1 ) 10120 ( 0 0 -1 ) 10121 ( 1 0 -1 ) 10122 10123 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 10124 ( 0.0000000 -1.0000000 0.0000000 ) 10125 ( -1.0000000 0.0000000 0.0000000 ) 10126 10127 10128 isym = 37 180 deg rotation - cart. axis [1,-1,0] 10129 10130 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 10131 ( 0 -1 1 ) ( 0.2500000 ) 10132 ( 0 0 1 ) ( 0.2500000 ) 10133 10134 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 10135 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10136 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10137 10138 10139 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 10140 10141 cryst. s(38) = ( 0 0 1 ) 10142 ( 0 1 0 ) 10143 ( 1 0 0 ) 10144 10145 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 10146 ( 0.0000000 0.0000000 1.0000000 ) 10147 ( 0.0000000 1.0000000 0.0000000 ) 10148 10149 10150 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 10151 10152 cryst. s(39) = ( 0 0 -1 ) 10153 ( 1 0 -1 ) 10154 ( 0 1 -1 ) 10155 10156 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 10157 ( 0.0000000 0.0000000 -1.0000000 ) 10158 ( 0.0000000 1.0000000 0.0000000 ) 10159 10160 10161 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 10162 10163 cryst. s(40) = ( -1 1 0 ) 10164 ( -1 0 1 ) 10165 ( -1 0 0 ) 10166 10167 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 10168 ( 0.0000000 0.0000000 1.0000000 ) 10169 ( 0.0000000 -1.0000000 0.0000000 ) 10170 10171 10172 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 10173 10174 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 10175 ( 1 -1 0 ) ( 0.2500000 ) 10176 ( 1 0 0 ) ( 0.2500000 ) 10177 10178 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 10179 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10180 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10181 10182 10183 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 10184 10185 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 10186 ( 0 0 -1 ) ( 0.2500000 ) 10187 ( -1 0 0 ) ( 0.2500000 ) 10188 10189 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 10190 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10191 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10192 10193 10194 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 10195 10196 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 10197 ( 0 0 1 ) ( 0.2500000 ) 10198 ( 0 -1 1 ) ( 0.2500000 ) 10199 10200 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 10201 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 10202 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10203 10204 10205 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 10206 10207 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 10208 ( -1 1 0 ) ( 0.2500000 ) 10209 ( 0 1 -1 ) ( 0.2500000 ) 10210 10211 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 10212 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 10213 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10214 10215 10216 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 10217 10218 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 10219 ( 0 -1 1 ) ( 0.2500000 ) 10220 ( -1 0 1 ) ( 0.2500000 ) 10221 10222 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 10223 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10224 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10225 10226 10227 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 10228 10229 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 10230 ( 1 0 0 ) ( 0.2500000 ) 10231 ( 1 0 -1 ) ( 0.2500000 ) 10232 10233 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 10234 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10235 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 10236 10237 10238 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 10239 10240 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 10241 ( -1 0 0 ) ( 0.2500000 ) 10242 ( 0 -1 0 ) ( 0.2500000 ) 10243 10244 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 10245 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10246 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10247 10248 10249 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 10250 10251 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 10252 ( 0 1 -1 ) ( 0.2500000 ) 10253 ( 0 1 0 ) ( 0.2500000 ) 10254 10255 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 10256 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10257 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 10258 10259 iq, i, isym, nog, non_symmorphic 10260 1 1 1 T F 10261 1 2 2 T F 10262 1 3 3 T T 10263 1 4 4 T T 10264 Frequencies of the matrix for the first q in the star (cm^{-1}) 10265 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 10266 Frequencies of the matrix for the first q in the star (meV) 10267 90.71741 122.54156 122.99190 134.84881 139.28058 154.85273 10268 0.0000000000 0.0000000000 10269 0.0000000000 0.0000000000 10270 0.0000000000 0.0000000000 10271 0.0000000000 0.0000000000 10272 0.0000000000 0.0000000000 10273 0.0000000000 0.0000000000 10274 0.0000000000 0.0000000000 10275 0.0000000000 0.0000000000 10276 0.0000000000 0.0000000000 10277 0.0000000000 0.0000000000 10278 0.0000000000 0.0000000000 10279 0.0000000000 0.0000000000 10280 0.0000000000 0.0000000000 10281 0.0000000000 0.0000000000 10282 0.0000000000 0.0000000000 10283 0.0000000000 0.0000000000 10284 0.0000000000 0.0000000000 10285 0.0000000000 0.0000000000 10286 0.0000000000 0.0000000000 10287 0.0000000000 0.0000000000 10288 0.0000000000 0.0000000000 10289 0.0000000000 0.0000000000 10290 0.0000000000 0.0000000000 10291 0.0000000000 0.0000000000 10292 0.0000000000 0.0000000000 10293 0.0000000000 0.0000000000 10294 0.0000000000 0.0000000000 10295 0.0000000000 0.0000000000 10296 0.0000000000 0.0000000000 10297 0.0000000000 0.0000000000 10298 0.0000000000 0.0000000000 10299 0.0000000000 0.0000000000 10300 0.0000000000 0.0000000000 10301 0.0000000000 0.0000000000 10302 0.0000000000 0.0000000000 10303 0.0000000000 0.0000000000 10304 Frequencies of the matrix for the current q in the star (cm^{-1}) 10305 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 10306 q( 17 ) = ( 0.6666667 0.0000000 -0.6666667 ) 10307 s frac. trans. 10308 10309 isym = 1 identity 10310 10311 cryst. s( 1) = ( 1 0 0 ) 10312 ( 0 1 0 ) 10313 ( 0 0 1 ) 10314 10315 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 10316 ( 0.0000000 1.0000000 0.0000000 ) 10317 ( 0.0000000 0.0000000 1.0000000 ) 10318 10319 10320 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 10321 10322 cryst. s( 2) = ( -1 0 0 ) 10323 ( -1 1 0 ) 10324 ( -1 0 1 ) 10325 10326 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 10327 ( 0.0000000 1.0000000 0.0000000 ) 10328 ( 1.0000000 0.0000000 0.0000000 ) 10329 10330 10331 isym = 3 180 deg rotation - cart. axis [1,0,1] 10332 10333 cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 ) 10334 ( 0 0 -1 ) ( 0.2500000 ) 10335 ( 0 -1 0 ) ( 0.2500000 ) 10336 10337 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 10338 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10339 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10340 10341 10342 isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 10343 10344 cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 ) 10345 ( 1 0 -1 ) ( 0.2500000 ) 10346 ( 1 -1 0 ) ( 0.2500000 ) 10347 10348 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 10349 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10350 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 10351 10352 10353 isym = 5 90 deg rotation - cart. axis [0,1,0] 10354 10355 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 10356 ( -1 1 0 ) ( 0.2500000 ) 10357 ( 0 1 0 ) ( 0.2500000 ) 10358 10359 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 10360 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 10361 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10362 10363 10364 isym = 6 180 deg rotation - cart. axis [0,1,0] 10365 10366 cryst. s( 6) = ( -1 0 0 ) 10367 ( -1 0 1 ) 10368 ( -1 1 0 ) 10369 10370 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 10371 ( 0.0000000 1.0000000 0.0000000 ) 10372 ( 0.0000000 0.0000000 -1.0000000 ) 10373 10374 10375 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 10376 10377 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 10378 ( -1 0 1 ) ( 0.2500000 ) 10379 ( 0 0 1 ) ( 0.2500000 ) 10380 10381 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 10382 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 10383 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10384 10385 10386 isym = 8 90 deg rotation - cart. axis [0,-1,0] 10387 10388 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 10389 ( 0 0 1 ) ( 0.2500000 ) 10390 ( -1 0 1 ) ( 0.2500000 ) 10391 10392 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 10393 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 10394 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10395 10396 10397 isym = 9 120 deg rotation - cart. axis [1,-1,1] 10398 10399 cryst. s( 9) = ( 0 -1 0 ) 10400 ( 1 -1 0 ) 10401 ( 0 -1 1 ) 10402 10403 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 10404 ( 0.0000000 0.0000000 -1.0000000 ) 10405 ( 1.0000000 0.0000000 0.0000000 ) 10406 10407 10408 isym = 10 180 deg rotation - cart. axis [-1,0,1] 10409 10410 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 10411 ( 1 -1 0 ) ( 0.2500000 ) 10412 ( 1 0 -1 ) ( 0.2500000 ) 10413 10414 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 10415 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10416 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10417 10418 10419 isym = 11 inv. 180 deg rotation - cart. axis [1,0,0] 10420 10421 cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) 10422 ( 0 1 0 ) ( 0.2500000 ) 10423 ( -1 1 0 ) ( 0.2500000 ) 10424 10425 cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 10426 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 10427 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 10428 10429 10430 isym = 12 inv. 180 deg rotation - cart. axis [1,0,1] 10431 10432 cryst. s(12) = ( 1 0 0 ) 10433 ( 0 0 1 ) 10434 ( 0 1 0 ) 10435 10436 cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) 10437 ( 0.0000000 1.0000000 0.0000000 ) 10438 ( -1.0000000 0.0000000 0.0000000 ) 10439 10440 10441 isym = 13 180 deg rotation - cart. axis [0,1,1] 10442 10443 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 10444 ( 0 1 0 ) ( 0.2500000 ) 10445 ( 0 1 -1 ) ( 0.2500000 ) 10446 10447 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 10448 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 10449 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 10450 10451 10452 isym = 14 180 deg rotation - cart. axis [0,1,-1] 10453 10454 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 10455 ( 0 -1 0 ) ( 0.2500000 ) 10456 ( -1 0 0 ) ( 0.2500000 ) 10457 10458 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 10459 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10460 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10461 10462 10463 isym = 15 90 deg rotation - cart. axis [-1,0,0] 10464 10465 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 10466 ( -1 0 1 ) ( 0.2500000 ) 10467 ( 0 -1 1 ) ( 0.2500000 ) 10468 10469 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 10470 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 10471 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10472 10473 10474 isym = 16 90 deg rotation - cart. axis [1,0,0] 10475 10476 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 10477 ( 1 0 -1 ) ( 0.2500000 ) 10478 ( 1 0 0 ) ( 0.2500000 ) 10479 10480 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 10481 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10482 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 10483 10484 10485 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 10486 10487 cryst. s(17) = ( -1 0 1 ) 10488 ( -1 1 0 ) 10489 ( -1 0 0 ) 10490 10491 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 10492 ( 0.0000000 0.0000000 1.0000000 ) 10493 ( 1.0000000 0.0000000 0.0000000 ) 10494 10495 10496 isym = 18 120 deg rotation - cart. axis [-1,1,1] 10497 10498 cryst. s(18) = ( 0 1 0 ) 10499 ( 0 0 1 ) 10500 ( 1 0 0 ) 10501 10502 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 10503 ( 0.0000000 0.0000000 1.0000000 ) 10504 ( -1.0000000 0.0000000 0.0000000 ) 10505 10506 10507 isym = 19 120 deg rotation - cart. axis [1,1,-1] 10508 10509 cryst. s(19) = ( 1 0 -1 ) 10510 ( 0 0 -1 ) 10511 ( 0 1 -1 ) 10512 10513 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 10514 ( 0.0000000 0.0000000 -1.0000000 ) 10515 ( -1.0000000 0.0000000 0.0000000 ) 10516 10517 10518 isym = 20 180 deg rotation - cart. axis [0,0,1] 10519 10520 cryst. s(20) = ( 0 1 -1 ) 10521 ( 1 0 -1 ) 10522 ( 0 0 -1 ) 10523 10524 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 10525 ( 0.0000000 -1.0000000 0.0000000 ) 10526 ( 0.0000000 0.0000000 1.0000000 ) 10527 10528 10529 isym = 21 120 deg rotation - cart. axis [1,1,1] 10530 10531 cryst. s(21) = ( 0 0 -1 ) 10532 ( 0 1 -1 ) 10533 ( 1 0 -1 ) 10534 10535 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 10536 ( 1.0000000 0.0000000 0.0000000 ) 10537 ( 0.0000000 1.0000000 0.0000000 ) 10538 10539 10540 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 10541 10542 cryst. s(22) = ( 1 -1 0 ) 10543 ( 0 -1 0 ) 10544 ( 0 -1 1 ) 10545 10546 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 10547 ( 0.0000000 0.0000000 -1.0000000 ) 10548 ( 0.0000000 -1.0000000 0.0000000 ) 10549 10550 10551 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 10552 10553 cryst. s(23) = ( 0 0 1 ) 10554 ( 1 0 0 ) 10555 ( 0 1 0 ) 10556 10557 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 10558 ( -1.0000000 0.0000000 0.0000000 ) 10559 ( 0.0000000 1.0000000 0.0000000 ) 10560 10561 10562 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 10563 10564 cryst. s(24) = ( 1 -1 0 ) 10565 ( 0 -1 1 ) 10566 ( 0 -1 0 ) 10567 10568 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 10569 ( 1.0000000 0.0000000 0.0000000 ) 10570 ( 0.0000000 -1.0000000 0.0000000 ) 10571 10572 10573 isym = 25 inversion 10574 10575 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 10576 ( 0 -1 0 ) ( 0.2500000 ) 10577 ( 0 0 -1 ) ( 0.2500000 ) 10578 10579 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 10580 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10581 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10582 10583 10584 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 10585 10586 cryst. s(26) = ( -1 1 0 ) 10587 ( -1 0 0 ) 10588 ( -1 0 1 ) 10589 10590 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 10591 ( -1.0000000 0.0000000 0.0000000 ) 10592 ( 0.0000000 -1.0000000 0.0000000 ) 10593 10594 10595 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 10596 10597 cryst. s(27) = ( 0 1 0 ) 10598 ( 1 0 0 ) 10599 ( 0 0 1 ) 10600 10601 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 10602 ( -1.0000000 0.0000000 0.0000000 ) 10603 ( 0.0000000 0.0000000 1.0000000 ) 10604 10605 10606 isym = 28 90 deg rotation - cart. axis [0,0,-1] 10607 10608 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 10609 ( 0 1 -1 ) ( 0.2500000 ) 10610 ( -1 1 0 ) ( 0.2500000 ) 10611 10612 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 10613 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10614 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 10615 10616 10617 isym = 29 180 deg rotation - cart. axis [1,0,0] 10618 10619 cryst. s(29) = ( 0 -1 1 ) 10620 ( 0 -1 0 ) 10621 ( 1 -1 0 ) 10622 10623 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 10624 ( 0.0000000 -1.0000000 0.0000000 ) 10625 ( 0.0000000 0.0000000 -1.0000000 ) 10626 10627 10628 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 10629 10630 cryst. s(30) = ( 1 0 -1 ) 10631 ( 0 1 -1 ) 10632 ( 0 0 -1 ) 10633 10634 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 10635 ( 1.0000000 0.0000000 0.0000000 ) 10636 ( 0.0000000 0.0000000 1.0000000 ) 10637 10638 10639 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 10640 10641 cryst. s(31) = ( 0 -1 0 ) 10642 ( 0 -1 1 ) 10643 ( 1 -1 0 ) 10644 10645 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 10646 ( 1.0000000 0.0000000 0.0000000 ) 10647 ( 0.0000000 0.0000000 -1.0000000 ) 10648 10649 10650 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 10651 10652 cryst. s(32) = ( -1 0 1 ) 10653 ( -1 0 0 ) 10654 ( -1 1 0 ) 10655 10656 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 10657 ( -1.0000000 0.0000000 0.0000000 ) 10658 ( 0.0000000 0.0000000 -1.0000000 ) 10659 10660 10661 isym = 33 90 deg rotation - cart. axis [0,0,1] 10662 10663 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 10664 ( 1 0 0 ) ( 0.2500000 ) 10665 ( 1 -1 0 ) ( 0.2500000 ) 10666 10667 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 10668 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10669 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 10670 10671 10672 isym = 34 180 deg rotation - cart. axis [1,1,0] 10673 10674 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 10675 ( -1 0 0 ) ( 0.2500000 ) 10676 ( 0 0 -1 ) ( 0.2500000 ) 10677 10678 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 10679 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10680 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10681 10682 10683 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 10684 10685 cryst. s(35) = ( 0 -1 1 ) 10686 ( 1 -1 0 ) 10687 ( 0 -1 0 ) 10688 10689 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 10690 ( 0.0000000 -1.0000000 0.0000000 ) 10691 ( 1.0000000 0.0000000 0.0000000 ) 10692 10693 10694 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 10695 10696 cryst. s(36) = ( 0 1 -1 ) 10697 ( 0 0 -1 ) 10698 ( 1 0 -1 ) 10699 10700 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 10701 ( 0.0000000 -1.0000000 0.0000000 ) 10702 ( -1.0000000 0.0000000 0.0000000 ) 10703 10704 10705 isym = 37 180 deg rotation - cart. axis [1,-1,0] 10706 10707 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 10708 ( 0 -1 1 ) ( 0.2500000 ) 10709 ( 0 0 1 ) ( 0.2500000 ) 10710 10711 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 10712 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10713 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10714 10715 10716 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 10717 10718 cryst. s(38) = ( 0 0 1 ) 10719 ( 0 1 0 ) 10720 ( 1 0 0 ) 10721 10722 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 10723 ( 0.0000000 0.0000000 1.0000000 ) 10724 ( 0.0000000 1.0000000 0.0000000 ) 10725 10726 10727 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 10728 10729 cryst. s(39) = ( 0 0 -1 ) 10730 ( 1 0 -1 ) 10731 ( 0 1 -1 ) 10732 10733 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 10734 ( 0.0000000 0.0000000 -1.0000000 ) 10735 ( 0.0000000 1.0000000 0.0000000 ) 10736 10737 10738 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 10739 10740 cryst. s(40) = ( -1 1 0 ) 10741 ( -1 0 1 ) 10742 ( -1 0 0 ) 10743 10744 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 10745 ( 0.0000000 0.0000000 1.0000000 ) 10746 ( 0.0000000 -1.0000000 0.0000000 ) 10747 10748 10749 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 10750 10751 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 10752 ( 1 -1 0 ) ( 0.2500000 ) 10753 ( 1 0 0 ) ( 0.2500000 ) 10754 10755 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 10756 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10757 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10758 10759 10760 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 10761 10762 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 10763 ( 0 0 -1 ) ( 0.2500000 ) 10764 ( -1 0 0 ) ( 0.2500000 ) 10765 10766 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 10767 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10768 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10769 10770 10771 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 10772 10773 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 10774 ( 0 0 1 ) ( 0.2500000 ) 10775 ( 0 -1 1 ) ( 0.2500000 ) 10776 10777 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 10778 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 10779 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10780 10781 10782 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 10783 10784 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 10785 ( -1 1 0 ) ( 0.2500000 ) 10786 ( 0 1 -1 ) ( 0.2500000 ) 10787 10788 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 10789 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 10790 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10791 10792 10793 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 10794 10795 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 10796 ( 0 -1 1 ) ( 0.2500000 ) 10797 ( -1 0 1 ) ( 0.2500000 ) 10798 10799 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 10800 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10801 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10802 10803 10804 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 10805 10806 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 10807 ( 1 0 0 ) ( 0.2500000 ) 10808 ( 1 0 -1 ) ( 0.2500000 ) 10809 10810 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 10811 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10812 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 10813 10814 10815 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 10816 10817 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 10818 ( -1 0 0 ) ( 0.2500000 ) 10819 ( 0 -1 0 ) ( 0.2500000 ) 10820 10821 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 10822 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10823 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10824 10825 10826 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 10827 10828 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 10829 ( 0 1 -1 ) ( 0.2500000 ) 10830 ( 0 1 0 ) ( 0.2500000 ) 10831 10832 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 10833 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10834 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 10835 10836 iq, i, isym, nog, non_symmorphic 10837 2 1 5 T T 10838 2 2 7 T T 10839 2 3 29 T F 10840 2 4 36 T F 10841 Frequencies of the matrix for the first q in the star (cm^{-1}) 10842 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 10843 Frequencies of the matrix for the first q in the star (meV) 10844 90.71741 122.54156 122.99190 134.84881 139.28058 154.85273 10845 0.0000000000 0.0000000000 10846 -0.0000000000 0.0000000000 10847 0.0000000000 -0.0000000000 10848 0.0000000000 0.0000000000 10849 -0.0000000000 -0.0000000000 10850 0.0000000000 0.0000000000 10851 0.0000000000 -0.0000000000 10852 0.0000000000 0.0000000000 10853 -0.0000000000 0.0000000000 10854 -0.0000000000 -0.0000000000 10855 -0.0000000000 0.0000000000 10856 0.0000000000 0.0000000000 10857 0.0000000000 -0.0000000000 10858 0.0000000000 -0.0000000000 10859 0.0000000000 0.0000000000 10860 0.0000000000 0.0000000000 10861 0.0000000000 0.0000000000 10862 0.0000000000 0.0000000000 10863 0.0000000000 -0.0000000000 10864 -0.0000000000 0.0000000000 10865 0.0000000000 -0.0000000000 10866 0.0000000000 0.0000000000 10867 0.0000000000 0.0000000000 10868 0.0000000000 0.0000000000 10869 -0.0000000000 0.0000000000 10870 -0.0000000000 -0.0000000000 10871 0.0000000000 0.0000000000 10872 0.0000000000 0.0000000000 10873 0.0000000000 0.0000000000 10874 0.0000000000 0.0000000000 10875 0.0000000000 -0.0000000000 10876 0.0000000000 0.0000000000 10877 0.0000000000 -0.0000000000 10878 0.0000000000 0.0000000000 10879 0.0000000000 0.0000000000 10880 0.0000000000 0.0000000000 10881 Frequencies of the matrix for the current q in the star (cm^{-1}) 10882 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 10883 q( 18 ) = ( -0.6666667 0.0000000 -0.6666667 ) 10884 s frac. trans. 10885 10886 isym = 1 identity 10887 10888 cryst. s( 1) = ( 1 0 0 ) 10889 ( 0 1 0 ) 10890 ( 0 0 1 ) 10891 10892 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 10893 ( 0.0000000 1.0000000 0.0000000 ) 10894 ( 0.0000000 0.0000000 1.0000000 ) 10895 10896 10897 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 10898 10899 cryst. s( 2) = ( -1 0 0 ) 10900 ( -1 1 0 ) 10901 ( -1 0 1 ) 10902 10903 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 10904 ( 0.0000000 1.0000000 0.0000000 ) 10905 ( 1.0000000 0.0000000 0.0000000 ) 10906 10907 10908 isym = 3 180 deg rotation - cart. axis [1,0,1] 10909 10910 cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 ) 10911 ( 0 0 -1 ) ( 0.2500000 ) 10912 ( 0 -1 0 ) ( 0.2500000 ) 10913 10914 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 10915 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10916 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10917 10918 10919 isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 10920 10921 cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 ) 10922 ( 1 0 -1 ) ( 0.2500000 ) 10923 ( 1 -1 0 ) ( 0.2500000 ) 10924 10925 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 10926 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10927 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 10928 10929 10930 isym = 5 90 deg rotation - cart. axis [0,1,0] 10931 10932 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 10933 ( -1 1 0 ) ( 0.2500000 ) 10934 ( 0 1 0 ) ( 0.2500000 ) 10935 10936 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 10937 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 10938 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10939 10940 10941 isym = 6 180 deg rotation - cart. axis [0,1,0] 10942 10943 cryst. s( 6) = ( -1 0 0 ) 10944 ( -1 0 1 ) 10945 ( -1 1 0 ) 10946 10947 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 10948 ( 0.0000000 1.0000000 0.0000000 ) 10949 ( 0.0000000 0.0000000 -1.0000000 ) 10950 10951 10952 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 10953 10954 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 10955 ( -1 0 1 ) ( 0.2500000 ) 10956 ( 0 0 1 ) ( 0.2500000 ) 10957 10958 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 10959 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 10960 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 10961 10962 10963 isym = 8 90 deg rotation - cart. axis [0,-1,0] 10964 10965 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 10966 ( 0 0 1 ) ( 0.2500000 ) 10967 ( -1 0 1 ) ( 0.2500000 ) 10968 10969 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 10970 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 10971 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10972 10973 10974 isym = 9 120 deg rotation - cart. axis [1,-1,1] 10975 10976 cryst. s( 9) = ( 0 -1 0 ) 10977 ( 1 -1 0 ) 10978 ( 0 -1 1 ) 10979 10980 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 10981 ( 0.0000000 0.0000000 -1.0000000 ) 10982 ( 1.0000000 0.0000000 0.0000000 ) 10983 10984 10985 isym = 10 180 deg rotation - cart. axis [-1,0,1] 10986 10987 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 10988 ( 1 -1 0 ) ( 0.2500000 ) 10989 ( 1 0 -1 ) ( 0.2500000 ) 10990 10991 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 10992 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 10993 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 10994 10995 10996 isym = 11 inv. 180 deg rotation - cart. axis [1,0,0] 10997 10998 cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) 10999 ( 0 1 0 ) ( 0.2500000 ) 11000 ( -1 1 0 ) ( 0.2500000 ) 11001 11002 cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11003 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 11004 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11005 11006 11007 isym = 12 inv. 180 deg rotation - cart. axis [1,0,1] 11008 11009 cryst. s(12) = ( 1 0 0 ) 11010 ( 0 0 1 ) 11011 ( 0 1 0 ) 11012 11013 cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) 11014 ( 0.0000000 1.0000000 0.0000000 ) 11015 ( -1.0000000 0.0000000 0.0000000 ) 11016 11017 11018 isym = 13 180 deg rotation - cart. axis [0,1,1] 11019 11020 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 11021 ( 0 1 0 ) ( 0.2500000 ) 11022 ( 0 1 -1 ) ( 0.2500000 ) 11023 11024 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11025 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11026 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 11027 11028 11029 isym = 14 180 deg rotation - cart. axis [0,1,-1] 11030 11031 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 11032 ( 0 -1 0 ) ( 0.2500000 ) 11033 ( -1 0 0 ) ( 0.2500000 ) 11034 11035 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11036 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11037 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 11038 11039 11040 isym = 15 90 deg rotation - cart. axis [-1,0,0] 11041 11042 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 11043 ( -1 0 1 ) ( 0.2500000 ) 11044 ( 0 -1 1 ) ( 0.2500000 ) 11045 11046 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11047 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11048 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 11049 11050 11051 isym = 16 90 deg rotation - cart. axis [1,0,0] 11052 11053 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 11054 ( 1 0 -1 ) ( 0.2500000 ) 11055 ( 1 0 0 ) ( 0.2500000 ) 11056 11057 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11058 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11059 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 11060 11061 11062 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 11063 11064 cryst. s(17) = ( -1 0 1 ) 11065 ( -1 1 0 ) 11066 ( -1 0 0 ) 11067 11068 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 11069 ( 0.0000000 0.0000000 1.0000000 ) 11070 ( 1.0000000 0.0000000 0.0000000 ) 11071 11072 11073 isym = 18 120 deg rotation - cart. axis [-1,1,1] 11074 11075 cryst. s(18) = ( 0 1 0 ) 11076 ( 0 0 1 ) 11077 ( 1 0 0 ) 11078 11079 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 11080 ( 0.0000000 0.0000000 1.0000000 ) 11081 ( -1.0000000 0.0000000 0.0000000 ) 11082 11083 11084 isym = 19 120 deg rotation - cart. axis [1,1,-1] 11085 11086 cryst. s(19) = ( 1 0 -1 ) 11087 ( 0 0 -1 ) 11088 ( 0 1 -1 ) 11089 11090 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 11091 ( 0.0000000 0.0000000 -1.0000000 ) 11092 ( -1.0000000 0.0000000 0.0000000 ) 11093 11094 11095 isym = 20 180 deg rotation - cart. axis [0,0,1] 11096 11097 cryst. s(20) = ( 0 1 -1 ) 11098 ( 1 0 -1 ) 11099 ( 0 0 -1 ) 11100 11101 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 11102 ( 0.0000000 -1.0000000 0.0000000 ) 11103 ( 0.0000000 0.0000000 1.0000000 ) 11104 11105 11106 isym = 21 120 deg rotation - cart. axis [1,1,1] 11107 11108 cryst. s(21) = ( 0 0 -1 ) 11109 ( 0 1 -1 ) 11110 ( 1 0 -1 ) 11111 11112 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 11113 ( 1.0000000 0.0000000 0.0000000 ) 11114 ( 0.0000000 1.0000000 0.0000000 ) 11115 11116 11117 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 11118 11119 cryst. s(22) = ( 1 -1 0 ) 11120 ( 0 -1 0 ) 11121 ( 0 -1 1 ) 11122 11123 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 11124 ( 0.0000000 0.0000000 -1.0000000 ) 11125 ( 0.0000000 -1.0000000 0.0000000 ) 11126 11127 11128 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 11129 11130 cryst. s(23) = ( 0 0 1 ) 11131 ( 1 0 0 ) 11132 ( 0 1 0 ) 11133 11134 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 11135 ( -1.0000000 0.0000000 0.0000000 ) 11136 ( 0.0000000 1.0000000 0.0000000 ) 11137 11138 11139 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 11140 11141 cryst. s(24) = ( 1 -1 0 ) 11142 ( 0 -1 1 ) 11143 ( 0 -1 0 ) 11144 11145 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 11146 ( 1.0000000 0.0000000 0.0000000 ) 11147 ( 0.0000000 -1.0000000 0.0000000 ) 11148 11149 11150 isym = 25 inversion 11151 11152 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 11153 ( 0 -1 0 ) ( 0.2500000 ) 11154 ( 0 0 -1 ) ( 0.2500000 ) 11155 11156 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11157 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 11158 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11159 11160 11161 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 11162 11163 cryst. s(26) = ( -1 1 0 ) 11164 ( -1 0 0 ) 11165 ( -1 0 1 ) 11166 11167 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 11168 ( -1.0000000 0.0000000 0.0000000 ) 11169 ( 0.0000000 -1.0000000 0.0000000 ) 11170 11171 11172 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 11173 11174 cryst. s(27) = ( 0 1 0 ) 11175 ( 1 0 0 ) 11176 ( 0 0 1 ) 11177 11178 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 11179 ( -1.0000000 0.0000000 0.0000000 ) 11180 ( 0.0000000 0.0000000 1.0000000 ) 11181 11182 11183 isym = 28 90 deg rotation - cart. axis [0,0,-1] 11184 11185 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 11186 ( 0 1 -1 ) ( 0.2500000 ) 11187 ( -1 1 0 ) ( 0.2500000 ) 11188 11189 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 11190 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11191 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11192 11193 11194 isym = 29 180 deg rotation - cart. axis [1,0,0] 11195 11196 cryst. s(29) = ( 0 -1 1 ) 11197 ( 0 -1 0 ) 11198 ( 1 -1 0 ) 11199 11200 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 11201 ( 0.0000000 -1.0000000 0.0000000 ) 11202 ( 0.0000000 0.0000000 -1.0000000 ) 11203 11204 11205 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 11206 11207 cryst. s(30) = ( 1 0 -1 ) 11208 ( 0 1 -1 ) 11209 ( 0 0 -1 ) 11210 11211 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 11212 ( 1.0000000 0.0000000 0.0000000 ) 11213 ( 0.0000000 0.0000000 1.0000000 ) 11214 11215 11216 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 11217 11218 cryst. s(31) = ( 0 -1 0 ) 11219 ( 0 -1 1 ) 11220 ( 1 -1 0 ) 11221 11222 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 11223 ( 1.0000000 0.0000000 0.0000000 ) 11224 ( 0.0000000 0.0000000 -1.0000000 ) 11225 11226 11227 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 11228 11229 cryst. s(32) = ( -1 0 1 ) 11230 ( -1 0 0 ) 11231 ( -1 1 0 ) 11232 11233 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 11234 ( -1.0000000 0.0000000 0.0000000 ) 11235 ( 0.0000000 0.0000000 -1.0000000 ) 11236 11237 11238 isym = 33 90 deg rotation - cart. axis [0,0,1] 11239 11240 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 11241 ( 1 0 0 ) ( 0.2500000 ) 11242 ( 1 -1 0 ) ( 0.2500000 ) 11243 11244 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 11245 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11246 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11247 11248 11249 isym = 34 180 deg rotation - cart. axis [1,1,0] 11250 11251 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 11252 ( -1 0 0 ) ( 0.2500000 ) 11253 ( 0 0 -1 ) ( 0.2500000 ) 11254 11255 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 11256 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11257 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11258 11259 11260 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 11261 11262 cryst. s(35) = ( 0 -1 1 ) 11263 ( 1 -1 0 ) 11264 ( 0 -1 0 ) 11265 11266 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 11267 ( 0.0000000 -1.0000000 0.0000000 ) 11268 ( 1.0000000 0.0000000 0.0000000 ) 11269 11270 11271 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 11272 11273 cryst. s(36) = ( 0 1 -1 ) 11274 ( 0 0 -1 ) 11275 ( 1 0 -1 ) 11276 11277 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 11278 ( 0.0000000 -1.0000000 0.0000000 ) 11279 ( -1.0000000 0.0000000 0.0000000 ) 11280 11281 11282 isym = 37 180 deg rotation - cart. axis [1,-1,0] 11283 11284 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 11285 ( 0 -1 1 ) ( 0.2500000 ) 11286 ( 0 0 1 ) ( 0.2500000 ) 11287 11288 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 11289 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11290 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11291 11292 11293 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 11294 11295 cryst. s(38) = ( 0 0 1 ) 11296 ( 0 1 0 ) 11297 ( 1 0 0 ) 11298 11299 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 11300 ( 0.0000000 0.0000000 1.0000000 ) 11301 ( 0.0000000 1.0000000 0.0000000 ) 11302 11303 11304 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 11305 11306 cryst. s(39) = ( 0 0 -1 ) 11307 ( 1 0 -1 ) 11308 ( 0 1 -1 ) 11309 11310 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 11311 ( 0.0000000 0.0000000 -1.0000000 ) 11312 ( 0.0000000 1.0000000 0.0000000 ) 11313 11314 11315 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 11316 11317 cryst. s(40) = ( -1 1 0 ) 11318 ( -1 0 1 ) 11319 ( -1 0 0 ) 11320 11321 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 11322 ( 0.0000000 0.0000000 1.0000000 ) 11323 ( 0.0000000 -1.0000000 0.0000000 ) 11324 11325 11326 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 11327 11328 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 11329 ( 1 -1 0 ) ( 0.2500000 ) 11330 ( 1 0 0 ) ( 0.2500000 ) 11331 11332 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 11333 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11334 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11335 11336 11337 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 11338 11339 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 11340 ( 0 0 -1 ) ( 0.2500000 ) 11341 ( -1 0 0 ) ( 0.2500000 ) 11342 11343 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 11344 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11345 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11346 11347 11348 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 11349 11350 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 11351 ( 0 0 1 ) ( 0.2500000 ) 11352 ( 0 -1 1 ) ( 0.2500000 ) 11353 11354 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 11355 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11356 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11357 11358 11359 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 11360 11361 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 11362 ( -1 1 0 ) ( 0.2500000 ) 11363 ( 0 1 -1 ) ( 0.2500000 ) 11364 11365 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 11366 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11367 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11368 11369 11370 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 11371 11372 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 11373 ( 0 -1 1 ) ( 0.2500000 ) 11374 ( -1 0 1 ) ( 0.2500000 ) 11375 11376 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 11377 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11378 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 11379 11380 11381 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 11382 11383 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 11384 ( 1 0 0 ) ( 0.2500000 ) 11385 ( 1 0 -1 ) ( 0.2500000 ) 11386 11387 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 11388 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11389 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 11390 11391 11392 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 11393 11394 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 11395 ( -1 0 0 ) ( 0.2500000 ) 11396 ( 0 -1 0 ) ( 0.2500000 ) 11397 11398 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 11399 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11400 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 11401 11402 11403 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 11404 11405 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 11406 ( 0 1 -1 ) ( 0.2500000 ) 11407 ( 0 1 0 ) ( 0.2500000 ) 11408 11409 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 11410 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11411 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 11412 11413 iq, i, isym, nog, non_symmorphic 11414 3 1 6 T F 11415 3 2 10 T T 11416 3 3 12 T F 11417 3 4 25 T T 11418 Frequencies of the matrix for the first q in the star (cm^{-1}) 11419 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 11420 Frequencies of the matrix for the first q in the star (meV) 11421 90.71741 122.54156 122.99190 134.84881 139.28058 154.85273 11422 0.0000000000 0.0000000000 11423 0.0000000000 0.0000000000 11424 0.0000000000 0.0000000000 11425 0.0000000000 -0.0000000000 11426 -0.0000000000 0.0000000000 11427 -0.0000000000 0.0000000000 11428 0.0000000000 0.0000000000 11429 0.0000000000 0.0000000000 11430 0.0000000000 0.0000000000 11431 -0.0000000000 0.0000000000 11432 0.0000000000 -0.0000000000 11433 -0.0000000000 0.0000000000 11434 0.0000000000 0.0000000000 11435 0.0000000000 0.0000000000 11436 0.0000000000 0.0000000000 11437 -0.0000000000 0.0000000000 11438 -0.0000000000 0.0000000000 11439 0.0000000000 -0.0000000000 11440 0.0000000000 0.0000000000 11441 -0.0000000000 0.0000000000 11442 -0.0000000000 0.0000000000 11443 -0.0000000000 0.0000000000 11444 0.0000000000 0.0000000000 11445 -0.0000000000 -0.0000000000 11446 -0.0000000000 0.0000000000 11447 0.0000000000 0.0000000000 11448 -0.0000000000 0.0000000000 11449 0.0000000000 -0.0000000000 11450 0.0000000000 0.0000000000 11451 0.0000000000 -0.0000000000 11452 -0.0000000000 0.0000000000 11453 -0.0000000000 0.0000000000 11454 0.0000000000 0.0000000000 11455 -0.0000000000 -0.0000000000 11456 0.0000000000 0.0000000000 11457 -0.0000000000 0.0000000000 11458 Frequencies of the matrix for the current q in the star (cm^{-1}) 11459 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 11460 q( 19 ) = ( -0.6666667 0.0000000 0.6666667 ) 11461 s frac. trans. 11462 11463 isym = 1 identity 11464 11465 cryst. s( 1) = ( 1 0 0 ) 11466 ( 0 1 0 ) 11467 ( 0 0 1 ) 11468 11469 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 11470 ( 0.0000000 1.0000000 0.0000000 ) 11471 ( 0.0000000 0.0000000 1.0000000 ) 11472 11473 11474 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 11475 11476 cryst. s( 2) = ( -1 0 0 ) 11477 ( -1 1 0 ) 11478 ( -1 0 1 ) 11479 11480 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 11481 ( 0.0000000 1.0000000 0.0000000 ) 11482 ( 1.0000000 0.0000000 0.0000000 ) 11483 11484 11485 isym = 3 180 deg rotation - cart. axis [1,0,1] 11486 11487 cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 ) 11488 ( 0 0 -1 ) ( 0.2500000 ) 11489 ( 0 -1 0 ) ( 0.2500000 ) 11490 11491 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 11492 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 11493 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11494 11495 11496 isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 11497 11498 cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 ) 11499 ( 1 0 -1 ) ( 0.2500000 ) 11500 ( 1 -1 0 ) ( 0.2500000 ) 11501 11502 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11503 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 11504 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11505 11506 11507 isym = 5 90 deg rotation - cart. axis [0,1,0] 11508 11509 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 11510 ( -1 1 0 ) ( 0.2500000 ) 11511 ( 0 1 0 ) ( 0.2500000 ) 11512 11513 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 11514 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 11515 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11516 11517 11518 isym = 6 180 deg rotation - cart. axis [0,1,0] 11519 11520 cryst. s( 6) = ( -1 0 0 ) 11521 ( -1 0 1 ) 11522 ( -1 1 0 ) 11523 11524 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 11525 ( 0.0000000 1.0000000 0.0000000 ) 11526 ( 0.0000000 0.0000000 -1.0000000 ) 11527 11528 11529 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 11530 11531 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 11532 ( -1 0 1 ) ( 0.2500000 ) 11533 ( 0 0 1 ) ( 0.2500000 ) 11534 11535 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11536 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 11537 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11538 11539 11540 isym = 8 90 deg rotation - cart. axis [0,-1,0] 11541 11542 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 11543 ( 0 0 1 ) ( 0.2500000 ) 11544 ( -1 0 1 ) ( 0.2500000 ) 11545 11546 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 11547 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 11548 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11549 11550 11551 isym = 9 120 deg rotation - cart. axis [1,-1,1] 11552 11553 cryst. s( 9) = ( 0 -1 0 ) 11554 ( 1 -1 0 ) 11555 ( 0 -1 1 ) 11556 11557 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 11558 ( 0.0000000 0.0000000 -1.0000000 ) 11559 ( 1.0000000 0.0000000 0.0000000 ) 11560 11561 11562 isym = 10 180 deg rotation - cart. axis [-1,0,1] 11563 11564 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 11565 ( 1 -1 0 ) ( 0.2500000 ) 11566 ( 1 0 -1 ) ( 0.2500000 ) 11567 11568 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 11569 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 11570 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11571 11572 11573 isym = 11 inv. 180 deg rotation - cart. axis [1,0,0] 11574 11575 cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) 11576 ( 0 1 0 ) ( 0.2500000 ) 11577 ( -1 1 0 ) ( 0.2500000 ) 11578 11579 cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11580 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 11581 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11582 11583 11584 isym = 12 inv. 180 deg rotation - cart. axis [1,0,1] 11585 11586 cryst. s(12) = ( 1 0 0 ) 11587 ( 0 0 1 ) 11588 ( 0 1 0 ) 11589 11590 cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) 11591 ( 0.0000000 1.0000000 0.0000000 ) 11592 ( -1.0000000 0.0000000 0.0000000 ) 11593 11594 11595 isym = 13 180 deg rotation - cart. axis [0,1,1] 11596 11597 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 11598 ( 0 1 0 ) ( 0.2500000 ) 11599 ( 0 1 -1 ) ( 0.2500000 ) 11600 11601 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11602 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11603 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 11604 11605 11606 isym = 14 180 deg rotation - cart. axis [0,1,-1] 11607 11608 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 11609 ( 0 -1 0 ) ( 0.2500000 ) 11610 ( -1 0 0 ) ( 0.2500000 ) 11611 11612 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11613 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11614 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 11615 11616 11617 isym = 15 90 deg rotation - cart. axis [-1,0,0] 11618 11619 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 11620 ( -1 0 1 ) ( 0.2500000 ) 11621 ( 0 -1 1 ) ( 0.2500000 ) 11622 11623 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11624 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11625 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 11626 11627 11628 isym = 16 90 deg rotation - cart. axis [1,0,0] 11629 11630 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 11631 ( 1 0 -1 ) ( 0.2500000 ) 11632 ( 1 0 0 ) ( 0.2500000 ) 11633 11634 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11635 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11636 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 11637 11638 11639 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 11640 11641 cryst. s(17) = ( -1 0 1 ) 11642 ( -1 1 0 ) 11643 ( -1 0 0 ) 11644 11645 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 11646 ( 0.0000000 0.0000000 1.0000000 ) 11647 ( 1.0000000 0.0000000 0.0000000 ) 11648 11649 11650 isym = 18 120 deg rotation - cart. axis [-1,1,1] 11651 11652 cryst. s(18) = ( 0 1 0 ) 11653 ( 0 0 1 ) 11654 ( 1 0 0 ) 11655 11656 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 11657 ( 0.0000000 0.0000000 1.0000000 ) 11658 ( -1.0000000 0.0000000 0.0000000 ) 11659 11660 11661 isym = 19 120 deg rotation - cart. axis [1,1,-1] 11662 11663 cryst. s(19) = ( 1 0 -1 ) 11664 ( 0 0 -1 ) 11665 ( 0 1 -1 ) 11666 11667 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 11668 ( 0.0000000 0.0000000 -1.0000000 ) 11669 ( -1.0000000 0.0000000 0.0000000 ) 11670 11671 11672 isym = 20 180 deg rotation - cart. axis [0,0,1] 11673 11674 cryst. s(20) = ( 0 1 -1 ) 11675 ( 1 0 -1 ) 11676 ( 0 0 -1 ) 11677 11678 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 11679 ( 0.0000000 -1.0000000 0.0000000 ) 11680 ( 0.0000000 0.0000000 1.0000000 ) 11681 11682 11683 isym = 21 120 deg rotation - cart. axis [1,1,1] 11684 11685 cryst. s(21) = ( 0 0 -1 ) 11686 ( 0 1 -1 ) 11687 ( 1 0 -1 ) 11688 11689 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 11690 ( 1.0000000 0.0000000 0.0000000 ) 11691 ( 0.0000000 1.0000000 0.0000000 ) 11692 11693 11694 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 11695 11696 cryst. s(22) = ( 1 -1 0 ) 11697 ( 0 -1 0 ) 11698 ( 0 -1 1 ) 11699 11700 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 11701 ( 0.0000000 0.0000000 -1.0000000 ) 11702 ( 0.0000000 -1.0000000 0.0000000 ) 11703 11704 11705 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 11706 11707 cryst. s(23) = ( 0 0 1 ) 11708 ( 1 0 0 ) 11709 ( 0 1 0 ) 11710 11711 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 11712 ( -1.0000000 0.0000000 0.0000000 ) 11713 ( 0.0000000 1.0000000 0.0000000 ) 11714 11715 11716 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 11717 11718 cryst. s(24) = ( 1 -1 0 ) 11719 ( 0 -1 1 ) 11720 ( 0 -1 0 ) 11721 11722 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 11723 ( 1.0000000 0.0000000 0.0000000 ) 11724 ( 0.0000000 -1.0000000 0.0000000 ) 11725 11726 11727 isym = 25 inversion 11728 11729 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 11730 ( 0 -1 0 ) ( 0.2500000 ) 11731 ( 0 0 -1 ) ( 0.2500000 ) 11732 11733 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 11734 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 11735 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11736 11737 11738 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 11739 11740 cryst. s(26) = ( -1 1 0 ) 11741 ( -1 0 0 ) 11742 ( -1 0 1 ) 11743 11744 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 11745 ( -1.0000000 0.0000000 0.0000000 ) 11746 ( 0.0000000 -1.0000000 0.0000000 ) 11747 11748 11749 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 11750 11751 cryst. s(27) = ( 0 1 0 ) 11752 ( 1 0 0 ) 11753 ( 0 0 1 ) 11754 11755 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 11756 ( -1.0000000 0.0000000 0.0000000 ) 11757 ( 0.0000000 0.0000000 1.0000000 ) 11758 11759 11760 isym = 28 90 deg rotation - cart. axis [0,0,-1] 11761 11762 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 11763 ( 0 1 -1 ) ( 0.2500000 ) 11764 ( -1 1 0 ) ( 0.2500000 ) 11765 11766 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 11767 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11768 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11769 11770 11771 isym = 29 180 deg rotation - cart. axis [1,0,0] 11772 11773 cryst. s(29) = ( 0 -1 1 ) 11774 ( 0 -1 0 ) 11775 ( 1 -1 0 ) 11776 11777 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 11778 ( 0.0000000 -1.0000000 0.0000000 ) 11779 ( 0.0000000 0.0000000 -1.0000000 ) 11780 11781 11782 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 11783 11784 cryst. s(30) = ( 1 0 -1 ) 11785 ( 0 1 -1 ) 11786 ( 0 0 -1 ) 11787 11788 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 11789 ( 1.0000000 0.0000000 0.0000000 ) 11790 ( 0.0000000 0.0000000 1.0000000 ) 11791 11792 11793 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 11794 11795 cryst. s(31) = ( 0 -1 0 ) 11796 ( 0 -1 1 ) 11797 ( 1 -1 0 ) 11798 11799 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 11800 ( 1.0000000 0.0000000 0.0000000 ) 11801 ( 0.0000000 0.0000000 -1.0000000 ) 11802 11803 11804 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 11805 11806 cryst. s(32) = ( -1 0 1 ) 11807 ( -1 0 0 ) 11808 ( -1 1 0 ) 11809 11810 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 11811 ( -1.0000000 0.0000000 0.0000000 ) 11812 ( 0.0000000 0.0000000 -1.0000000 ) 11813 11814 11815 isym = 33 90 deg rotation - cart. axis [0,0,1] 11816 11817 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 11818 ( 1 0 0 ) ( 0.2500000 ) 11819 ( 1 -1 0 ) ( 0.2500000 ) 11820 11821 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 11822 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11823 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11824 11825 11826 isym = 34 180 deg rotation - cart. axis [1,1,0] 11827 11828 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 11829 ( -1 0 0 ) ( 0.2500000 ) 11830 ( 0 0 -1 ) ( 0.2500000 ) 11831 11832 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 11833 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11834 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11835 11836 11837 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 11838 11839 cryst. s(35) = ( 0 -1 1 ) 11840 ( 1 -1 0 ) 11841 ( 0 -1 0 ) 11842 11843 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 11844 ( 0.0000000 -1.0000000 0.0000000 ) 11845 ( 1.0000000 0.0000000 0.0000000 ) 11846 11847 11848 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 11849 11850 cryst. s(36) = ( 0 1 -1 ) 11851 ( 0 0 -1 ) 11852 ( 1 0 -1 ) 11853 11854 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 11855 ( 0.0000000 -1.0000000 0.0000000 ) 11856 ( -1.0000000 0.0000000 0.0000000 ) 11857 11858 11859 isym = 37 180 deg rotation - cart. axis [1,-1,0] 11860 11861 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 11862 ( 0 -1 1 ) ( 0.2500000 ) 11863 ( 0 0 1 ) ( 0.2500000 ) 11864 11865 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 11866 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11867 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11868 11869 11870 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 11871 11872 cryst. s(38) = ( 0 0 1 ) 11873 ( 0 1 0 ) 11874 ( 1 0 0 ) 11875 11876 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 11877 ( 0.0000000 0.0000000 1.0000000 ) 11878 ( 0.0000000 1.0000000 0.0000000 ) 11879 11880 11881 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 11882 11883 cryst. s(39) = ( 0 0 -1 ) 11884 ( 1 0 -1 ) 11885 ( 0 1 -1 ) 11886 11887 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 11888 ( 0.0000000 0.0000000 -1.0000000 ) 11889 ( 0.0000000 1.0000000 0.0000000 ) 11890 11891 11892 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 11893 11894 cryst. s(40) = ( -1 1 0 ) 11895 ( -1 0 1 ) 11896 ( -1 0 0 ) 11897 11898 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 11899 ( 0.0000000 0.0000000 1.0000000 ) 11900 ( 0.0000000 -1.0000000 0.0000000 ) 11901 11902 11903 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 11904 11905 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 11906 ( 1 -1 0 ) ( 0.2500000 ) 11907 ( 1 0 0 ) ( 0.2500000 ) 11908 11909 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 11910 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11911 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11912 11913 11914 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 11915 11916 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 11917 ( 0 0 -1 ) ( 0.2500000 ) 11918 ( -1 0 0 ) ( 0.2500000 ) 11919 11920 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 11921 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 11922 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11923 11924 11925 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 11926 11927 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 11928 ( 0 0 1 ) ( 0.2500000 ) 11929 ( 0 -1 1 ) ( 0.2500000 ) 11930 11931 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 11932 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11933 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11934 11935 11936 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 11937 11938 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 11939 ( -1 1 0 ) ( 0.2500000 ) 11940 ( 0 1 -1 ) ( 0.2500000 ) 11941 11942 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 11943 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 11944 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11945 11946 11947 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 11948 11949 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 11950 ( 0 -1 1 ) ( 0.2500000 ) 11951 ( -1 0 1 ) ( 0.2500000 ) 11952 11953 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 11954 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11955 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 11956 11957 11958 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 11959 11960 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 11961 ( 1 0 0 ) ( 0.2500000 ) 11962 ( 1 0 -1 ) ( 0.2500000 ) 11963 11964 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 11965 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11966 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 11967 11968 11969 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 11970 11971 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 11972 ( -1 0 0 ) ( 0.2500000 ) 11973 ( 0 -1 0 ) ( 0.2500000 ) 11974 11975 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 11976 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11977 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 11978 11979 11980 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 11981 11982 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 11983 ( 0 1 -1 ) ( 0.2500000 ) 11984 ( 0 1 0 ) ( 0.2500000 ) 11985 11986 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 11987 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 11988 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 11989 11990 iq, i, isym, nog, non_symmorphic 11991 4 1 8 T T 11992 4 2 11 T T 11993 4 3 20 T F 11994 4 4 35 T F 11995 Frequencies of the matrix for the first q in the star (cm^{-1}) 11996 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 11997 Frequencies of the matrix for the first q in the star (meV) 11998 90.71741 122.54156 122.99190 134.84881 139.28058 154.85273 11999 0.0000000000 0.0000000000 12000 0.0000000000 -0.0000000000 12001 0.0000000000 -0.0000000000 12002 0.0000000000 -0.0000000000 12003 -0.0000000000 0.0000000000 12004 -0.0000000000 -0.0000000000 12005 -0.0000000000 0.0000000000 12006 0.0000000000 0.0000000000 12007 0.0000000000 -0.0000000000 12008 -0.0000000000 0.0000000000 12009 0.0000000000 -0.0000000000 12010 0.0000000000 -0.0000000000 12011 0.0000000000 -0.0000000000 12012 -0.0000000000 0.0000000000 12013 0.0000000000 0.0000000000 12014 -0.0000000000 -0.0000000000 12015 0.0000000000 -0.0000000000 12016 0.0000000000 -0.0000000000 12017 0.0000000000 0.0000000000 12018 -0.0000000000 0.0000000000 12019 0.0000000000 0.0000000000 12020 0.0000000000 0.0000000000 12021 0.0000000000 0.0000000000 12022 0.0000000000 0.0000000000 12023 -0.0000000000 0.0000000000 12024 -0.0000000000 0.0000000000 12025 0.0000000000 0.0000000000 12026 0.0000000000 0.0000000000 12027 0.0000000000 0.0000000000 12028 0.0000000000 0.0000000000 12029 0.0000000000 0.0000000000 12030 0.0000000000 0.0000000000 12031 0.0000000000 0.0000000000 12032 0.0000000000 0.0000000000 12033 0.0000000000 0.0000000000 12034 0.0000000000 0.0000000000 12035 Frequencies of the matrix for the current q in the star (cm^{-1}) 12036 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 12037 q( 20 ) = ( 0.0000000 -0.6666667 0.6666667 ) 12038 s frac. trans. 12039 12040 isym = 1 identity 12041 12042 cryst. s( 1) = ( 1 0 0 ) 12043 ( 0 1 0 ) 12044 ( 0 0 1 ) 12045 12046 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 12047 ( 0.0000000 1.0000000 0.0000000 ) 12048 ( 0.0000000 0.0000000 1.0000000 ) 12049 12050 12051 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 12052 12053 cryst. s( 2) = ( -1 0 0 ) 12054 ( -1 1 0 ) 12055 ( -1 0 1 ) 12056 12057 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 12058 ( 0.0000000 1.0000000 0.0000000 ) 12059 ( 1.0000000 0.0000000 0.0000000 ) 12060 12061 12062 isym = 3 180 deg rotation - cart. axis [1,0,1] 12063 12064 cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 ) 12065 ( 0 0 -1 ) ( 0.2500000 ) 12066 ( 0 -1 0 ) ( 0.2500000 ) 12067 12068 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 12069 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12070 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12071 12072 12073 isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 12074 12075 cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 ) 12076 ( 1 0 -1 ) ( 0.2500000 ) 12077 ( 1 -1 0 ) ( 0.2500000 ) 12078 12079 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12080 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12081 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12082 12083 12084 isym = 5 90 deg rotation - cart. axis [0,1,0] 12085 12086 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 12087 ( -1 1 0 ) ( 0.2500000 ) 12088 ( 0 1 0 ) ( 0.2500000 ) 12089 12090 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 12091 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12092 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12093 12094 12095 isym = 6 180 deg rotation - cart. axis [0,1,0] 12096 12097 cryst. s( 6) = ( -1 0 0 ) 12098 ( -1 0 1 ) 12099 ( -1 1 0 ) 12100 12101 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 12102 ( 0.0000000 1.0000000 0.0000000 ) 12103 ( 0.0000000 0.0000000 -1.0000000 ) 12104 12105 12106 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 12107 12108 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 12109 ( -1 0 1 ) ( 0.2500000 ) 12110 ( 0 0 1 ) ( 0.2500000 ) 12111 12112 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12113 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12114 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 12115 12116 12117 isym = 8 90 deg rotation - cart. axis [0,-1,0] 12118 12119 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 12120 ( 0 0 1 ) ( 0.2500000 ) 12121 ( -1 0 1 ) ( 0.2500000 ) 12122 12123 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 12124 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12125 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12126 12127 12128 isym = 9 120 deg rotation - cart. axis [1,-1,1] 12129 12130 cryst. s( 9) = ( 0 -1 0 ) 12131 ( 1 -1 0 ) 12132 ( 0 -1 1 ) 12133 12134 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 12135 ( 0.0000000 0.0000000 -1.0000000 ) 12136 ( 1.0000000 0.0000000 0.0000000 ) 12137 12138 12139 isym = 10 180 deg rotation - cart. axis [-1,0,1] 12140 12141 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 12142 ( 1 -1 0 ) ( 0.2500000 ) 12143 ( 1 0 -1 ) ( 0.2500000 ) 12144 12145 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 12146 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12147 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12148 12149 12150 isym = 11 inv. 180 deg rotation - cart. axis [1,0,0] 12151 12152 cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) 12153 ( 0 1 0 ) ( 0.2500000 ) 12154 ( -1 1 0 ) ( 0.2500000 ) 12155 12156 cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12157 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12158 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12159 12160 12161 isym = 12 inv. 180 deg rotation - cart. axis [1,0,1] 12162 12163 cryst. s(12) = ( 1 0 0 ) 12164 ( 0 0 1 ) 12165 ( 0 1 0 ) 12166 12167 cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) 12168 ( 0.0000000 1.0000000 0.0000000 ) 12169 ( -1.0000000 0.0000000 0.0000000 ) 12170 12171 12172 isym = 13 180 deg rotation - cart. axis [0,1,1] 12173 12174 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 12175 ( 0 1 0 ) ( 0.2500000 ) 12176 ( 0 1 -1 ) ( 0.2500000 ) 12177 12178 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12179 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12180 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12181 12182 12183 isym = 14 180 deg rotation - cart. axis [0,1,-1] 12184 12185 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 12186 ( 0 -1 0 ) ( 0.2500000 ) 12187 ( -1 0 0 ) ( 0.2500000 ) 12188 12189 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12190 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 12191 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12192 12193 12194 isym = 15 90 deg rotation - cart. axis [-1,0,0] 12195 12196 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 12197 ( -1 0 1 ) ( 0.2500000 ) 12198 ( 0 -1 1 ) ( 0.2500000 ) 12199 12200 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12201 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12202 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12203 12204 12205 isym = 16 90 deg rotation - cart. axis [1,0,0] 12206 12207 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 12208 ( 1 0 -1 ) ( 0.2500000 ) 12209 ( 1 0 0 ) ( 0.2500000 ) 12210 12211 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12212 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 12213 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12214 12215 12216 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 12217 12218 cryst. s(17) = ( -1 0 1 ) 12219 ( -1 1 0 ) 12220 ( -1 0 0 ) 12221 12222 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 12223 ( 0.0000000 0.0000000 1.0000000 ) 12224 ( 1.0000000 0.0000000 0.0000000 ) 12225 12226 12227 isym = 18 120 deg rotation - cart. axis [-1,1,1] 12228 12229 cryst. s(18) = ( 0 1 0 ) 12230 ( 0 0 1 ) 12231 ( 1 0 0 ) 12232 12233 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 12234 ( 0.0000000 0.0000000 1.0000000 ) 12235 ( -1.0000000 0.0000000 0.0000000 ) 12236 12237 12238 isym = 19 120 deg rotation - cart. axis [1,1,-1] 12239 12240 cryst. s(19) = ( 1 0 -1 ) 12241 ( 0 0 -1 ) 12242 ( 0 1 -1 ) 12243 12244 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 12245 ( 0.0000000 0.0000000 -1.0000000 ) 12246 ( -1.0000000 0.0000000 0.0000000 ) 12247 12248 12249 isym = 20 180 deg rotation - cart. axis [0,0,1] 12250 12251 cryst. s(20) = ( 0 1 -1 ) 12252 ( 1 0 -1 ) 12253 ( 0 0 -1 ) 12254 12255 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 12256 ( 0.0000000 -1.0000000 0.0000000 ) 12257 ( 0.0000000 0.0000000 1.0000000 ) 12258 12259 12260 isym = 21 120 deg rotation - cart. axis [1,1,1] 12261 12262 cryst. s(21) = ( 0 0 -1 ) 12263 ( 0 1 -1 ) 12264 ( 1 0 -1 ) 12265 12266 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 12267 ( 1.0000000 0.0000000 0.0000000 ) 12268 ( 0.0000000 1.0000000 0.0000000 ) 12269 12270 12271 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 12272 12273 cryst. s(22) = ( 1 -1 0 ) 12274 ( 0 -1 0 ) 12275 ( 0 -1 1 ) 12276 12277 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 12278 ( 0.0000000 0.0000000 -1.0000000 ) 12279 ( 0.0000000 -1.0000000 0.0000000 ) 12280 12281 12282 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 12283 12284 cryst. s(23) = ( 0 0 1 ) 12285 ( 1 0 0 ) 12286 ( 0 1 0 ) 12287 12288 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 12289 ( -1.0000000 0.0000000 0.0000000 ) 12290 ( 0.0000000 1.0000000 0.0000000 ) 12291 12292 12293 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 12294 12295 cryst. s(24) = ( 1 -1 0 ) 12296 ( 0 -1 1 ) 12297 ( 0 -1 0 ) 12298 12299 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 12300 ( 1.0000000 0.0000000 0.0000000 ) 12301 ( 0.0000000 -1.0000000 0.0000000 ) 12302 12303 12304 isym = 25 inversion 12305 12306 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 12307 ( 0 -1 0 ) ( 0.2500000 ) 12308 ( 0 0 -1 ) ( 0.2500000 ) 12309 12310 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12311 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12312 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 12313 12314 12315 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 12316 12317 cryst. s(26) = ( -1 1 0 ) 12318 ( -1 0 0 ) 12319 ( -1 0 1 ) 12320 12321 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 12322 ( -1.0000000 0.0000000 0.0000000 ) 12323 ( 0.0000000 -1.0000000 0.0000000 ) 12324 12325 12326 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 12327 12328 cryst. s(27) = ( 0 1 0 ) 12329 ( 1 0 0 ) 12330 ( 0 0 1 ) 12331 12332 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 12333 ( -1.0000000 0.0000000 0.0000000 ) 12334 ( 0.0000000 0.0000000 1.0000000 ) 12335 12336 12337 isym = 28 90 deg rotation - cart. axis [0,0,-1] 12338 12339 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 12340 ( 0 1 -1 ) ( 0.2500000 ) 12341 ( -1 1 0 ) ( 0.2500000 ) 12342 12343 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 12344 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12345 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12346 12347 12348 isym = 29 180 deg rotation - cart. axis [1,0,0] 12349 12350 cryst. s(29) = ( 0 -1 1 ) 12351 ( 0 -1 0 ) 12352 ( 1 -1 0 ) 12353 12354 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 12355 ( 0.0000000 -1.0000000 0.0000000 ) 12356 ( 0.0000000 0.0000000 -1.0000000 ) 12357 12358 12359 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 12360 12361 cryst. s(30) = ( 1 0 -1 ) 12362 ( 0 1 -1 ) 12363 ( 0 0 -1 ) 12364 12365 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 12366 ( 1.0000000 0.0000000 0.0000000 ) 12367 ( 0.0000000 0.0000000 1.0000000 ) 12368 12369 12370 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 12371 12372 cryst. s(31) = ( 0 -1 0 ) 12373 ( 0 -1 1 ) 12374 ( 1 -1 0 ) 12375 12376 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 12377 ( 1.0000000 0.0000000 0.0000000 ) 12378 ( 0.0000000 0.0000000 -1.0000000 ) 12379 12380 12381 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 12382 12383 cryst. s(32) = ( -1 0 1 ) 12384 ( -1 0 0 ) 12385 ( -1 1 0 ) 12386 12387 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 12388 ( -1.0000000 0.0000000 0.0000000 ) 12389 ( 0.0000000 0.0000000 -1.0000000 ) 12390 12391 12392 isym = 33 90 deg rotation - cart. axis [0,0,1] 12393 12394 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 12395 ( 1 0 0 ) ( 0.2500000 ) 12396 ( 1 -1 0 ) ( 0.2500000 ) 12397 12398 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 12399 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12400 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12401 12402 12403 isym = 34 180 deg rotation - cart. axis [1,1,0] 12404 12405 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 12406 ( -1 0 0 ) ( 0.2500000 ) 12407 ( 0 0 -1 ) ( 0.2500000 ) 12408 12409 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 12410 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12411 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 12412 12413 12414 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 12415 12416 cryst. s(35) = ( 0 -1 1 ) 12417 ( 1 -1 0 ) 12418 ( 0 -1 0 ) 12419 12420 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 12421 ( 0.0000000 -1.0000000 0.0000000 ) 12422 ( 1.0000000 0.0000000 0.0000000 ) 12423 12424 12425 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 12426 12427 cryst. s(36) = ( 0 1 -1 ) 12428 ( 0 0 -1 ) 12429 ( 1 0 -1 ) 12430 12431 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 12432 ( 0.0000000 -1.0000000 0.0000000 ) 12433 ( -1.0000000 0.0000000 0.0000000 ) 12434 12435 12436 isym = 37 180 deg rotation - cart. axis [1,-1,0] 12437 12438 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 12439 ( 0 -1 1 ) ( 0.2500000 ) 12440 ( 0 0 1 ) ( 0.2500000 ) 12441 12442 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 12443 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12444 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 12445 12446 12447 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 12448 12449 cryst. s(38) = ( 0 0 1 ) 12450 ( 0 1 0 ) 12451 ( 1 0 0 ) 12452 12453 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 12454 ( 0.0000000 0.0000000 1.0000000 ) 12455 ( 0.0000000 1.0000000 0.0000000 ) 12456 12457 12458 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 12459 12460 cryst. s(39) = ( 0 0 -1 ) 12461 ( 1 0 -1 ) 12462 ( 0 1 -1 ) 12463 12464 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 12465 ( 0.0000000 0.0000000 -1.0000000 ) 12466 ( 0.0000000 1.0000000 0.0000000 ) 12467 12468 12469 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 12470 12471 cryst. s(40) = ( -1 1 0 ) 12472 ( -1 0 1 ) 12473 ( -1 0 0 ) 12474 12475 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 12476 ( 0.0000000 0.0000000 1.0000000 ) 12477 ( 0.0000000 -1.0000000 0.0000000 ) 12478 12479 12480 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 12481 12482 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 12483 ( 1 -1 0 ) ( 0.2500000 ) 12484 ( 1 0 0 ) ( 0.2500000 ) 12485 12486 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 12487 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 12488 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12489 12490 12491 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 12492 12493 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 12494 ( 0 0 -1 ) ( 0.2500000 ) 12495 ( -1 0 0 ) ( 0.2500000 ) 12496 12497 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 12498 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 12499 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12500 12501 12502 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 12503 12504 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 12505 ( 0 0 1 ) ( 0.2500000 ) 12506 ( 0 -1 1 ) ( 0.2500000 ) 12507 12508 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 12509 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12510 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12511 12512 12513 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 12514 12515 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 12516 ( -1 1 0 ) ( 0.2500000 ) 12517 ( 0 1 -1 ) ( 0.2500000 ) 12518 12519 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 12520 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12521 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12522 12523 12524 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 12525 12526 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 12527 ( 0 -1 1 ) ( 0.2500000 ) 12528 ( -1 0 1 ) ( 0.2500000 ) 12529 12530 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 12531 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12532 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12533 12534 12535 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 12536 12537 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 12538 ( 1 0 0 ) ( 0.2500000 ) 12539 ( 1 0 -1 ) ( 0.2500000 ) 12540 12541 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 12542 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12543 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12544 12545 12546 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 12547 12548 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 12549 ( -1 0 0 ) ( 0.2500000 ) 12550 ( 0 -1 0 ) ( 0.2500000 ) 12551 12552 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 12553 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12554 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12555 12556 12557 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 12558 12559 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 12560 ( 0 1 -1 ) ( 0.2500000 ) 12561 ( 0 1 0 ) ( 0.2500000 ) 12562 12563 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 12564 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12565 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12566 12567 iq, i, isym, nog, non_symmorphic 12568 5 1 9 T F 12569 5 2 27 T F 12570 5 3 28 T T 12571 5 4 42 T T 12572 Frequencies of the matrix for the first q in the star (cm^{-1}) 12573 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 12574 Frequencies of the matrix for the first q in the star (meV) 12575 90.71741 122.54156 122.99190 134.84881 139.28058 154.85273 12576 0.0000000000 0.0000000000 12577 0.0000000000 0.0000000000 12578 0.0000000000 0.0000000000 12579 -0.0000000000 0.0000000000 12580 0.0000000000 0.0000000000 12581 -0.0000000000 0.0000000000 12582 0.0000000000 0.0000000000 12583 0.0000000000 0.0000000000 12584 0.0000000000 0.0000000000 12585 0.0000000000 0.0000000000 12586 0.0000000000 -0.0000000000 12587 0.0000000000 0.0000000000 12588 0.0000000000 0.0000000000 12589 0.0000000000 0.0000000000 12590 0.0000000000 0.0000000000 12591 -0.0000000000 0.0000000000 12592 0.0000000000 0.0000000000 12593 0.0000000000 -0.0000000000 12594 -0.0000000000 -0.0000000000 12595 0.0000000000 0.0000000000 12596 -0.0000000000 0.0000000000 12597 0.0000000000 0.0000000000 12598 0.0000000000 -0.0000000000 12599 -0.0000000000 0.0000000000 12600 0.0000000000 0.0000000000 12601 0.0000000000 0.0000000000 12602 0.0000000000 -0.0000000000 12603 -0.0000000000 0.0000000000 12604 0.0000000000 0.0000000000 12605 0.0000000000 -0.0000000000 12606 -0.0000000000 0.0000000000 12607 0.0000000000 -0.0000000000 12608 0.0000000000 0.0000000000 12609 0.0000000000 -0.0000000000 12610 0.0000000000 -0.0000000000 12611 0.0000000000 0.0000000000 12612 Frequencies of the matrix for the current q in the star (cm^{-1}) 12613 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 12614 q( 21 ) = ( -0.6666667 0.6666667 0.0000000 ) 12615 s frac. trans. 12616 12617 isym = 1 identity 12618 12619 cryst. s( 1) = ( 1 0 0 ) 12620 ( 0 1 0 ) 12621 ( 0 0 1 ) 12622 12623 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 12624 ( 0.0000000 1.0000000 0.0000000 ) 12625 ( 0.0000000 0.0000000 1.0000000 ) 12626 12627 12628 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 12629 12630 cryst. s( 2) = ( -1 0 0 ) 12631 ( -1 1 0 ) 12632 ( -1 0 1 ) 12633 12634 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 12635 ( 0.0000000 1.0000000 0.0000000 ) 12636 ( 1.0000000 0.0000000 0.0000000 ) 12637 12638 12639 isym = 3 180 deg rotation - cart. axis [1,0,1] 12640 12641 cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 ) 12642 ( 0 0 -1 ) ( 0.2500000 ) 12643 ( 0 -1 0 ) ( 0.2500000 ) 12644 12645 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 12646 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12647 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12648 12649 12650 isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 12651 12652 cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 ) 12653 ( 1 0 -1 ) ( 0.2500000 ) 12654 ( 1 -1 0 ) ( 0.2500000 ) 12655 12656 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12657 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12658 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12659 12660 12661 isym = 5 90 deg rotation - cart. axis [0,1,0] 12662 12663 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 12664 ( -1 1 0 ) ( 0.2500000 ) 12665 ( 0 1 0 ) ( 0.2500000 ) 12666 12667 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 12668 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12669 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12670 12671 12672 isym = 6 180 deg rotation - cart. axis [0,1,0] 12673 12674 cryst. s( 6) = ( -1 0 0 ) 12675 ( -1 0 1 ) 12676 ( -1 1 0 ) 12677 12678 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 12679 ( 0.0000000 1.0000000 0.0000000 ) 12680 ( 0.0000000 0.0000000 -1.0000000 ) 12681 12682 12683 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 12684 12685 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 12686 ( -1 0 1 ) ( 0.2500000 ) 12687 ( 0 0 1 ) ( 0.2500000 ) 12688 12689 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12690 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12691 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 12692 12693 12694 isym = 8 90 deg rotation - cart. axis [0,-1,0] 12695 12696 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 12697 ( 0 0 1 ) ( 0.2500000 ) 12698 ( -1 0 1 ) ( 0.2500000 ) 12699 12700 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 12701 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12702 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12703 12704 12705 isym = 9 120 deg rotation - cart. axis [1,-1,1] 12706 12707 cryst. s( 9) = ( 0 -1 0 ) 12708 ( 1 -1 0 ) 12709 ( 0 -1 1 ) 12710 12711 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 12712 ( 0.0000000 0.0000000 -1.0000000 ) 12713 ( 1.0000000 0.0000000 0.0000000 ) 12714 12715 12716 isym = 10 180 deg rotation - cart. axis [-1,0,1] 12717 12718 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 12719 ( 1 -1 0 ) ( 0.2500000 ) 12720 ( 1 0 -1 ) ( 0.2500000 ) 12721 12722 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 12723 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12724 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12725 12726 12727 isym = 11 inv. 180 deg rotation - cart. axis [1,0,0] 12728 12729 cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) 12730 ( 0 1 0 ) ( 0.2500000 ) 12731 ( -1 1 0 ) ( 0.2500000 ) 12732 12733 cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12734 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12735 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12736 12737 12738 isym = 12 inv. 180 deg rotation - cart. axis [1,0,1] 12739 12740 cryst. s(12) = ( 1 0 0 ) 12741 ( 0 0 1 ) 12742 ( 0 1 0 ) 12743 12744 cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) 12745 ( 0.0000000 1.0000000 0.0000000 ) 12746 ( -1.0000000 0.0000000 0.0000000 ) 12747 12748 12749 isym = 13 180 deg rotation - cart. axis [0,1,1] 12750 12751 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 12752 ( 0 1 0 ) ( 0.2500000 ) 12753 ( 0 1 -1 ) ( 0.2500000 ) 12754 12755 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12756 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12757 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12758 12759 12760 isym = 14 180 deg rotation - cart. axis [0,1,-1] 12761 12762 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 12763 ( 0 -1 0 ) ( 0.2500000 ) 12764 ( -1 0 0 ) ( 0.2500000 ) 12765 12766 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12767 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 12768 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12769 12770 12771 isym = 15 90 deg rotation - cart. axis [-1,0,0] 12772 12773 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 12774 ( -1 0 1 ) ( 0.2500000 ) 12775 ( 0 -1 1 ) ( 0.2500000 ) 12776 12777 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12778 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12779 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12780 12781 12782 isym = 16 90 deg rotation - cart. axis [1,0,0] 12783 12784 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 12785 ( 1 0 -1 ) ( 0.2500000 ) 12786 ( 1 0 0 ) ( 0.2500000 ) 12787 12788 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12789 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 12790 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 12791 12792 12793 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 12794 12795 cryst. s(17) = ( -1 0 1 ) 12796 ( -1 1 0 ) 12797 ( -1 0 0 ) 12798 12799 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 12800 ( 0.0000000 0.0000000 1.0000000 ) 12801 ( 1.0000000 0.0000000 0.0000000 ) 12802 12803 12804 isym = 18 120 deg rotation - cart. axis [-1,1,1] 12805 12806 cryst. s(18) = ( 0 1 0 ) 12807 ( 0 0 1 ) 12808 ( 1 0 0 ) 12809 12810 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 12811 ( 0.0000000 0.0000000 1.0000000 ) 12812 ( -1.0000000 0.0000000 0.0000000 ) 12813 12814 12815 isym = 19 120 deg rotation - cart. axis [1,1,-1] 12816 12817 cryst. s(19) = ( 1 0 -1 ) 12818 ( 0 0 -1 ) 12819 ( 0 1 -1 ) 12820 12821 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 12822 ( 0.0000000 0.0000000 -1.0000000 ) 12823 ( -1.0000000 0.0000000 0.0000000 ) 12824 12825 12826 isym = 20 180 deg rotation - cart. axis [0,0,1] 12827 12828 cryst. s(20) = ( 0 1 -1 ) 12829 ( 1 0 -1 ) 12830 ( 0 0 -1 ) 12831 12832 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 12833 ( 0.0000000 -1.0000000 0.0000000 ) 12834 ( 0.0000000 0.0000000 1.0000000 ) 12835 12836 12837 isym = 21 120 deg rotation - cart. axis [1,1,1] 12838 12839 cryst. s(21) = ( 0 0 -1 ) 12840 ( 0 1 -1 ) 12841 ( 1 0 -1 ) 12842 12843 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 12844 ( 1.0000000 0.0000000 0.0000000 ) 12845 ( 0.0000000 1.0000000 0.0000000 ) 12846 12847 12848 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 12849 12850 cryst. s(22) = ( 1 -1 0 ) 12851 ( 0 -1 0 ) 12852 ( 0 -1 1 ) 12853 12854 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 12855 ( 0.0000000 0.0000000 -1.0000000 ) 12856 ( 0.0000000 -1.0000000 0.0000000 ) 12857 12858 12859 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 12860 12861 cryst. s(23) = ( 0 0 1 ) 12862 ( 1 0 0 ) 12863 ( 0 1 0 ) 12864 12865 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 12866 ( -1.0000000 0.0000000 0.0000000 ) 12867 ( 0.0000000 1.0000000 0.0000000 ) 12868 12869 12870 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 12871 12872 cryst. s(24) = ( 1 -1 0 ) 12873 ( 0 -1 1 ) 12874 ( 0 -1 0 ) 12875 12876 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 12877 ( 1.0000000 0.0000000 0.0000000 ) 12878 ( 0.0000000 -1.0000000 0.0000000 ) 12879 12880 12881 isym = 25 inversion 12882 12883 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 12884 ( 0 -1 0 ) ( 0.2500000 ) 12885 ( 0 0 -1 ) ( 0.2500000 ) 12886 12887 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 12888 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 12889 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 12890 12891 12892 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 12893 12894 cryst. s(26) = ( -1 1 0 ) 12895 ( -1 0 0 ) 12896 ( -1 0 1 ) 12897 12898 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 12899 ( -1.0000000 0.0000000 0.0000000 ) 12900 ( 0.0000000 -1.0000000 0.0000000 ) 12901 12902 12903 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 12904 12905 cryst. s(27) = ( 0 1 0 ) 12906 ( 1 0 0 ) 12907 ( 0 0 1 ) 12908 12909 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 12910 ( -1.0000000 0.0000000 0.0000000 ) 12911 ( 0.0000000 0.0000000 1.0000000 ) 12912 12913 12914 isym = 28 90 deg rotation - cart. axis [0,0,-1] 12915 12916 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 12917 ( 0 1 -1 ) ( 0.2500000 ) 12918 ( -1 1 0 ) ( 0.2500000 ) 12919 12920 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 12921 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12922 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12923 12924 12925 isym = 29 180 deg rotation - cart. axis [1,0,0] 12926 12927 cryst. s(29) = ( 0 -1 1 ) 12928 ( 0 -1 0 ) 12929 ( 1 -1 0 ) 12930 12931 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 12932 ( 0.0000000 -1.0000000 0.0000000 ) 12933 ( 0.0000000 0.0000000 -1.0000000 ) 12934 12935 12936 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 12937 12938 cryst. s(30) = ( 1 0 -1 ) 12939 ( 0 1 -1 ) 12940 ( 0 0 -1 ) 12941 12942 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 12943 ( 1.0000000 0.0000000 0.0000000 ) 12944 ( 0.0000000 0.0000000 1.0000000 ) 12945 12946 12947 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 12948 12949 cryst. s(31) = ( 0 -1 0 ) 12950 ( 0 -1 1 ) 12951 ( 1 -1 0 ) 12952 12953 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 12954 ( 1.0000000 0.0000000 0.0000000 ) 12955 ( 0.0000000 0.0000000 -1.0000000 ) 12956 12957 12958 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 12959 12960 cryst. s(32) = ( -1 0 1 ) 12961 ( -1 0 0 ) 12962 ( -1 1 0 ) 12963 12964 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 12965 ( -1.0000000 0.0000000 0.0000000 ) 12966 ( 0.0000000 0.0000000 -1.0000000 ) 12967 12968 12969 isym = 33 90 deg rotation - cart. axis [0,0,1] 12970 12971 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 12972 ( 1 0 0 ) ( 0.2500000 ) 12973 ( 1 -1 0 ) ( 0.2500000 ) 12974 12975 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 12976 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12977 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 12978 12979 12980 isym = 34 180 deg rotation - cart. axis [1,1,0] 12981 12982 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 12983 ( -1 0 0 ) ( 0.2500000 ) 12984 ( 0 0 -1 ) ( 0.2500000 ) 12985 12986 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 12987 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 12988 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 12989 12990 12991 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 12992 12993 cryst. s(35) = ( 0 -1 1 ) 12994 ( 1 -1 0 ) 12995 ( 0 -1 0 ) 12996 12997 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 12998 ( 0.0000000 -1.0000000 0.0000000 ) 12999 ( 1.0000000 0.0000000 0.0000000 ) 13000 13001 13002 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 13003 13004 cryst. s(36) = ( 0 1 -1 ) 13005 ( 0 0 -1 ) 13006 ( 1 0 -1 ) 13007 13008 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 13009 ( 0.0000000 -1.0000000 0.0000000 ) 13010 ( -1.0000000 0.0000000 0.0000000 ) 13011 13012 13013 isym = 37 180 deg rotation - cart. axis [1,-1,0] 13014 13015 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 13016 ( 0 -1 1 ) ( 0.2500000 ) 13017 ( 0 0 1 ) ( 0.2500000 ) 13018 13019 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 13020 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13021 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13022 13023 13024 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 13025 13026 cryst. s(38) = ( 0 0 1 ) 13027 ( 0 1 0 ) 13028 ( 1 0 0 ) 13029 13030 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 13031 ( 0.0000000 0.0000000 1.0000000 ) 13032 ( 0.0000000 1.0000000 0.0000000 ) 13033 13034 13035 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 13036 13037 cryst. s(39) = ( 0 0 -1 ) 13038 ( 1 0 -1 ) 13039 ( 0 1 -1 ) 13040 13041 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 13042 ( 0.0000000 0.0000000 -1.0000000 ) 13043 ( 0.0000000 1.0000000 0.0000000 ) 13044 13045 13046 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 13047 13048 cryst. s(40) = ( -1 1 0 ) 13049 ( -1 0 1 ) 13050 ( -1 0 0 ) 13051 13052 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 13053 ( 0.0000000 0.0000000 1.0000000 ) 13054 ( 0.0000000 -1.0000000 0.0000000 ) 13055 13056 13057 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 13058 13059 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 13060 ( 1 -1 0 ) ( 0.2500000 ) 13061 ( 1 0 0 ) ( 0.2500000 ) 13062 13063 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 13064 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13065 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13066 13067 13068 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 13069 13070 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 13071 ( 0 0 -1 ) ( 0.2500000 ) 13072 ( -1 0 0 ) ( 0.2500000 ) 13073 13074 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 13075 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13076 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13077 13078 13079 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 13080 13081 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 13082 ( 0 0 1 ) ( 0.2500000 ) 13083 ( 0 -1 1 ) ( 0.2500000 ) 13084 13085 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 13086 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13087 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13088 13089 13090 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 13091 13092 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 13093 ( -1 1 0 ) ( 0.2500000 ) 13094 ( 0 1 -1 ) ( 0.2500000 ) 13095 13096 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 13097 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13098 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13099 13100 13101 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 13102 13103 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 13104 ( 0 -1 1 ) ( 0.2500000 ) 13105 ( -1 0 1 ) ( 0.2500000 ) 13106 13107 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 13108 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13109 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13110 13111 13112 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 13113 13114 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 13115 ( 1 0 0 ) ( 0.2500000 ) 13116 ( 1 0 -1 ) ( 0.2500000 ) 13117 13118 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 13119 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13120 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13121 13122 13123 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 13124 13125 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 13126 ( -1 0 0 ) ( 0.2500000 ) 13127 ( 0 -1 0 ) ( 0.2500000 ) 13128 13129 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 13130 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13131 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13132 13133 13134 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 13135 13136 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 13137 ( 0 1 -1 ) ( 0.2500000 ) 13138 ( 0 1 0 ) ( 0.2500000 ) 13139 13140 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 13141 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13142 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13143 13144 iq, i, isym, nog, non_symmorphic 13145 6 1 13 T T 13146 6 2 24 T F 13147 6 3 40 T F 13148 6 4 46 T T 13149 Frequencies of the matrix for the first q in the star (cm^{-1}) 13150 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 13151 Frequencies of the matrix for the first q in the star (meV) 13152 90.71741 122.54156 122.99190 134.84881 139.28058 154.85273 13153 0.0000000000 0.0000000000 13154 0.0000000000 -0.0000000000 13155 0.0000000000 -0.0000000000 13156 0.0000000000 0.0000000000 13157 0.0000000000 -0.0000000000 13158 -0.0000000000 0.0000000000 13159 0.0000000000 -0.0000000000 13160 0.0000000000 0.0000000000 13161 -0.0000000000 0.0000000000 13162 0.0000000000 -0.0000000000 13163 0.0000000000 0.0000000000 13164 0.0000000000 0.0000000000 13165 -0.0000000000 0.0000000000 13166 0.0000000000 -0.0000000000 13167 0.0000000000 0.0000000000 13168 -0.0000000000 0.0000000000 13169 0.0000000000 0.0000000000 13170 -0.0000000000 -0.0000000000 13171 0.0000000000 -0.0000000000 13172 0.0000000000 0.0000000000 13173 -0.0000000000 0.0000000000 13174 0.0000000000 0.0000000000 13175 0.0000000000 0.0000000000 13176 0.0000000000 0.0000000000 13177 0.0000000000 0.0000000000 13178 0.0000000000 -0.0000000000 13179 0.0000000000 0.0000000000 13180 0.0000000000 0.0000000000 13181 0.0000000000 0.0000000000 13182 0.0000000000 0.0000000000 13183 -0.0000000000 0.0000000000 13184 0.0000000000 0.0000000000 13185 -0.0000000000 0.0000000000 13186 0.0000000000 0.0000000000 13187 0.0000000000 0.0000000000 13188 0.0000000000 0.0000000000 13189 Frequencies of the matrix for the current q in the star (cm^{-1}) 13190 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 13191 q( 22 ) = ( -0.6666667 -0.6666667 0.0000000 ) 13192 s frac. trans. 13193 13194 isym = 1 identity 13195 13196 cryst. s( 1) = ( 1 0 0 ) 13197 ( 0 1 0 ) 13198 ( 0 0 1 ) 13199 13200 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 13201 ( 0.0000000 1.0000000 0.0000000 ) 13202 ( 0.0000000 0.0000000 1.0000000 ) 13203 13204 13205 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 13206 13207 cryst. s( 2) = ( -1 0 0 ) 13208 ( -1 1 0 ) 13209 ( -1 0 1 ) 13210 13211 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 13212 ( 0.0000000 1.0000000 0.0000000 ) 13213 ( 1.0000000 0.0000000 0.0000000 ) 13214 13215 13216 isym = 3 180 deg rotation - cart. axis [1,0,1] 13217 13218 cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 ) 13219 ( 0 0 -1 ) ( 0.2500000 ) 13220 ( 0 -1 0 ) ( 0.2500000 ) 13221 13222 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 13223 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13224 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13225 13226 13227 isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 13228 13229 cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 ) 13230 ( 1 0 -1 ) ( 0.2500000 ) 13231 ( 1 -1 0 ) ( 0.2500000 ) 13232 13233 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13234 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13235 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13236 13237 13238 isym = 5 90 deg rotation - cart. axis [0,1,0] 13239 13240 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 13241 ( -1 1 0 ) ( 0.2500000 ) 13242 ( 0 1 0 ) ( 0.2500000 ) 13243 13244 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 13245 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13246 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13247 13248 13249 isym = 6 180 deg rotation - cart. axis [0,1,0] 13250 13251 cryst. s( 6) = ( -1 0 0 ) 13252 ( -1 0 1 ) 13253 ( -1 1 0 ) 13254 13255 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 13256 ( 0.0000000 1.0000000 0.0000000 ) 13257 ( 0.0000000 0.0000000 -1.0000000 ) 13258 13259 13260 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 13261 13262 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 13263 ( -1 0 1 ) ( 0.2500000 ) 13264 ( 0 0 1 ) ( 0.2500000 ) 13265 13266 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13267 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13268 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13269 13270 13271 isym = 8 90 deg rotation - cart. axis [0,-1,0] 13272 13273 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 13274 ( 0 0 1 ) ( 0.2500000 ) 13275 ( -1 0 1 ) ( 0.2500000 ) 13276 13277 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 13278 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13279 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13280 13281 13282 isym = 9 120 deg rotation - cart. axis [1,-1,1] 13283 13284 cryst. s( 9) = ( 0 -1 0 ) 13285 ( 1 -1 0 ) 13286 ( 0 -1 1 ) 13287 13288 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 13289 ( 0.0000000 0.0000000 -1.0000000 ) 13290 ( 1.0000000 0.0000000 0.0000000 ) 13291 13292 13293 isym = 10 180 deg rotation - cart. axis [-1,0,1] 13294 13295 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 13296 ( 1 -1 0 ) ( 0.2500000 ) 13297 ( 1 0 -1 ) ( 0.2500000 ) 13298 13299 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 13300 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13301 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13302 13303 13304 isym = 11 inv. 180 deg rotation - cart. axis [1,0,0] 13305 13306 cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) 13307 ( 0 1 0 ) ( 0.2500000 ) 13308 ( -1 1 0 ) ( 0.2500000 ) 13309 13310 cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13311 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13312 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13313 13314 13315 isym = 12 inv. 180 deg rotation - cart. axis [1,0,1] 13316 13317 cryst. s(12) = ( 1 0 0 ) 13318 ( 0 0 1 ) 13319 ( 0 1 0 ) 13320 13321 cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) 13322 ( 0.0000000 1.0000000 0.0000000 ) 13323 ( -1.0000000 0.0000000 0.0000000 ) 13324 13325 13326 isym = 13 180 deg rotation - cart. axis [0,1,1] 13327 13328 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 13329 ( 0 1 0 ) ( 0.2500000 ) 13330 ( 0 1 -1 ) ( 0.2500000 ) 13331 13332 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13333 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13334 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13335 13336 13337 isym = 14 180 deg rotation - cart. axis [0,1,-1] 13338 13339 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 13340 ( 0 -1 0 ) ( 0.2500000 ) 13341 ( -1 0 0 ) ( 0.2500000 ) 13342 13343 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13344 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13345 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13346 13347 13348 isym = 15 90 deg rotation - cart. axis [-1,0,0] 13349 13350 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 13351 ( -1 0 1 ) ( 0.2500000 ) 13352 ( 0 -1 1 ) ( 0.2500000 ) 13353 13354 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13355 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13356 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13357 13358 13359 isym = 16 90 deg rotation - cart. axis [1,0,0] 13360 13361 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 13362 ( 1 0 -1 ) ( 0.2500000 ) 13363 ( 1 0 0 ) ( 0.2500000 ) 13364 13365 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13366 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13367 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13368 13369 13370 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 13371 13372 cryst. s(17) = ( -1 0 1 ) 13373 ( -1 1 0 ) 13374 ( -1 0 0 ) 13375 13376 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 13377 ( 0.0000000 0.0000000 1.0000000 ) 13378 ( 1.0000000 0.0000000 0.0000000 ) 13379 13380 13381 isym = 18 120 deg rotation - cart. axis [-1,1,1] 13382 13383 cryst. s(18) = ( 0 1 0 ) 13384 ( 0 0 1 ) 13385 ( 1 0 0 ) 13386 13387 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 13388 ( 0.0000000 0.0000000 1.0000000 ) 13389 ( -1.0000000 0.0000000 0.0000000 ) 13390 13391 13392 isym = 19 120 deg rotation - cart. axis [1,1,-1] 13393 13394 cryst. s(19) = ( 1 0 -1 ) 13395 ( 0 0 -1 ) 13396 ( 0 1 -1 ) 13397 13398 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 13399 ( 0.0000000 0.0000000 -1.0000000 ) 13400 ( -1.0000000 0.0000000 0.0000000 ) 13401 13402 13403 isym = 20 180 deg rotation - cart. axis [0,0,1] 13404 13405 cryst. s(20) = ( 0 1 -1 ) 13406 ( 1 0 -1 ) 13407 ( 0 0 -1 ) 13408 13409 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 13410 ( 0.0000000 -1.0000000 0.0000000 ) 13411 ( 0.0000000 0.0000000 1.0000000 ) 13412 13413 13414 isym = 21 120 deg rotation - cart. axis [1,1,1] 13415 13416 cryst. s(21) = ( 0 0 -1 ) 13417 ( 0 1 -1 ) 13418 ( 1 0 -1 ) 13419 13420 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 13421 ( 1.0000000 0.0000000 0.0000000 ) 13422 ( 0.0000000 1.0000000 0.0000000 ) 13423 13424 13425 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 13426 13427 cryst. s(22) = ( 1 -1 0 ) 13428 ( 0 -1 0 ) 13429 ( 0 -1 1 ) 13430 13431 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 13432 ( 0.0000000 0.0000000 -1.0000000 ) 13433 ( 0.0000000 -1.0000000 0.0000000 ) 13434 13435 13436 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 13437 13438 cryst. s(23) = ( 0 0 1 ) 13439 ( 1 0 0 ) 13440 ( 0 1 0 ) 13441 13442 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 13443 ( -1.0000000 0.0000000 0.0000000 ) 13444 ( 0.0000000 1.0000000 0.0000000 ) 13445 13446 13447 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 13448 13449 cryst. s(24) = ( 1 -1 0 ) 13450 ( 0 -1 1 ) 13451 ( 0 -1 0 ) 13452 13453 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 13454 ( 1.0000000 0.0000000 0.0000000 ) 13455 ( 0.0000000 -1.0000000 0.0000000 ) 13456 13457 13458 isym = 25 inversion 13459 13460 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 13461 ( 0 -1 0 ) ( 0.2500000 ) 13462 ( 0 0 -1 ) ( 0.2500000 ) 13463 13464 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13465 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13466 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13467 13468 13469 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 13470 13471 cryst. s(26) = ( -1 1 0 ) 13472 ( -1 0 0 ) 13473 ( -1 0 1 ) 13474 13475 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 13476 ( -1.0000000 0.0000000 0.0000000 ) 13477 ( 0.0000000 -1.0000000 0.0000000 ) 13478 13479 13480 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 13481 13482 cryst. s(27) = ( 0 1 0 ) 13483 ( 1 0 0 ) 13484 ( 0 0 1 ) 13485 13486 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 13487 ( -1.0000000 0.0000000 0.0000000 ) 13488 ( 0.0000000 0.0000000 1.0000000 ) 13489 13490 13491 isym = 28 90 deg rotation - cart. axis [0,0,-1] 13492 13493 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 13494 ( 0 1 -1 ) ( 0.2500000 ) 13495 ( -1 1 0 ) ( 0.2500000 ) 13496 13497 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 13498 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13499 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13500 13501 13502 isym = 29 180 deg rotation - cart. axis [1,0,0] 13503 13504 cryst. s(29) = ( 0 -1 1 ) 13505 ( 0 -1 0 ) 13506 ( 1 -1 0 ) 13507 13508 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 13509 ( 0.0000000 -1.0000000 0.0000000 ) 13510 ( 0.0000000 0.0000000 -1.0000000 ) 13511 13512 13513 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 13514 13515 cryst. s(30) = ( 1 0 -1 ) 13516 ( 0 1 -1 ) 13517 ( 0 0 -1 ) 13518 13519 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 13520 ( 1.0000000 0.0000000 0.0000000 ) 13521 ( 0.0000000 0.0000000 1.0000000 ) 13522 13523 13524 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 13525 13526 cryst. s(31) = ( 0 -1 0 ) 13527 ( 0 -1 1 ) 13528 ( 1 -1 0 ) 13529 13530 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 13531 ( 1.0000000 0.0000000 0.0000000 ) 13532 ( 0.0000000 0.0000000 -1.0000000 ) 13533 13534 13535 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 13536 13537 cryst. s(32) = ( -1 0 1 ) 13538 ( -1 0 0 ) 13539 ( -1 1 0 ) 13540 13541 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 13542 ( -1.0000000 0.0000000 0.0000000 ) 13543 ( 0.0000000 0.0000000 -1.0000000 ) 13544 13545 13546 isym = 33 90 deg rotation - cart. axis [0,0,1] 13547 13548 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 13549 ( 1 0 0 ) ( 0.2500000 ) 13550 ( 1 -1 0 ) ( 0.2500000 ) 13551 13552 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 13553 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13554 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13555 13556 13557 isym = 34 180 deg rotation - cart. axis [1,1,0] 13558 13559 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 13560 ( -1 0 0 ) ( 0.2500000 ) 13561 ( 0 0 -1 ) ( 0.2500000 ) 13562 13563 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 13564 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13565 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13566 13567 13568 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 13569 13570 cryst. s(35) = ( 0 -1 1 ) 13571 ( 1 -1 0 ) 13572 ( 0 -1 0 ) 13573 13574 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 13575 ( 0.0000000 -1.0000000 0.0000000 ) 13576 ( 1.0000000 0.0000000 0.0000000 ) 13577 13578 13579 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 13580 13581 cryst. s(36) = ( 0 1 -1 ) 13582 ( 0 0 -1 ) 13583 ( 1 0 -1 ) 13584 13585 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 13586 ( 0.0000000 -1.0000000 0.0000000 ) 13587 ( -1.0000000 0.0000000 0.0000000 ) 13588 13589 13590 isym = 37 180 deg rotation - cart. axis [1,-1,0] 13591 13592 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 13593 ( 0 -1 1 ) ( 0.2500000 ) 13594 ( 0 0 1 ) ( 0.2500000 ) 13595 13596 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 13597 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13598 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13599 13600 13601 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 13602 13603 cryst. s(38) = ( 0 0 1 ) 13604 ( 0 1 0 ) 13605 ( 1 0 0 ) 13606 13607 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 13608 ( 0.0000000 0.0000000 1.0000000 ) 13609 ( 0.0000000 1.0000000 0.0000000 ) 13610 13611 13612 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 13613 13614 cryst. s(39) = ( 0 0 -1 ) 13615 ( 1 0 -1 ) 13616 ( 0 1 -1 ) 13617 13618 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 13619 ( 0.0000000 0.0000000 -1.0000000 ) 13620 ( 0.0000000 1.0000000 0.0000000 ) 13621 13622 13623 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 13624 13625 cryst. s(40) = ( -1 1 0 ) 13626 ( -1 0 1 ) 13627 ( -1 0 0 ) 13628 13629 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 13630 ( 0.0000000 0.0000000 1.0000000 ) 13631 ( 0.0000000 -1.0000000 0.0000000 ) 13632 13633 13634 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 13635 13636 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 13637 ( 1 -1 0 ) ( 0.2500000 ) 13638 ( 1 0 0 ) ( 0.2500000 ) 13639 13640 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 13641 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13642 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13643 13644 13645 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 13646 13647 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 13648 ( 0 0 -1 ) ( 0.2500000 ) 13649 ( -1 0 0 ) ( 0.2500000 ) 13650 13651 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 13652 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13653 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13654 13655 13656 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 13657 13658 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 13659 ( 0 0 1 ) ( 0.2500000 ) 13660 ( 0 -1 1 ) ( 0.2500000 ) 13661 13662 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 13663 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13664 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13665 13666 13667 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 13668 13669 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 13670 ( -1 1 0 ) ( 0.2500000 ) 13671 ( 0 1 -1 ) ( 0.2500000 ) 13672 13673 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 13674 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13675 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13676 13677 13678 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 13679 13680 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 13681 ( 0 -1 1 ) ( 0.2500000 ) 13682 ( -1 0 1 ) ( 0.2500000 ) 13683 13684 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 13685 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13686 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13687 13688 13689 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 13690 13691 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 13692 ( 1 0 0 ) ( 0.2500000 ) 13693 ( 1 0 -1 ) ( 0.2500000 ) 13694 13695 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 13696 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13697 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13698 13699 13700 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 13701 13702 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 13703 ( -1 0 0 ) ( 0.2500000 ) 13704 ( 0 -1 0 ) ( 0.2500000 ) 13705 13706 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 13707 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13708 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13709 13710 13711 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 13712 13713 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 13714 ( 0 1 -1 ) ( 0.2500000 ) 13715 ( 0 1 0 ) ( 0.2500000 ) 13716 13717 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 13718 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13719 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13720 13721 iq, i, isym, nog, non_symmorphic 13722 7 1 14 T T 13723 7 2 23 T F 13724 7 3 39 T F 13725 7 4 45 T T 13726 Frequencies of the matrix for the first q in the star (cm^{-1}) 13727 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 13728 Frequencies of the matrix for the first q in the star (meV) 13729 90.71741 122.54156 122.99190 134.84881 139.28058 154.85273 13730 0.0000000000 0.0000000000 13731 0.0000000000 0.0000000000 13732 -0.0000000000 0.0000000000 13733 0.0000000000 0.0000000000 13734 0.0000000000 0.0000000000 13735 0.0000000000 0.0000000000 13736 0.0000000000 0.0000000000 13737 0.0000000000 0.0000000000 13738 -0.0000000000 0.0000000000 13739 0.0000000000 0.0000000000 13740 0.0000000000 0.0000000000 13741 0.0000000000 0.0000000000 13742 0.0000000000 -0.0000000000 13743 0.0000000000 -0.0000000000 13744 0.0000000000 0.0000000000 13745 0.0000000000 0.0000000000 13746 0.0000000000 0.0000000000 13747 -0.0000000000 0.0000000000 13748 0.0000000000 0.0000000000 13749 -0.0000000000 0.0000000000 13750 0.0000000000 0.0000000000 13751 0.0000000000 0.0000000000 13752 0.0000000000 0.0000000000 13753 0.0000000000 -0.0000000000 13754 -0.0000000000 0.0000000000 13755 0.0000000000 0.0000000000 13756 0.0000000000 0.0000000000 13757 0.0000000000 0.0000000000 13758 0.0000000000 0.0000000000 13759 0.0000000000 -0.0000000000 13760 0.0000000000 0.0000000000 13761 0.0000000000 0.0000000000 13762 0.0000000000 0.0000000000 13763 -0.0000000000 0.0000000000 13764 -0.0000000000 0.0000000000 13765 0.0000000000 0.0000000000 13766 Frequencies of the matrix for the current q in the star (cm^{-1}) 13767 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 13768 q( 23 ) = ( 0.6666667 0.6666667 0.0000000 ) 13769 s frac. trans. 13770 13771 isym = 1 identity 13772 13773 cryst. s( 1) = ( 1 0 0 ) 13774 ( 0 1 0 ) 13775 ( 0 0 1 ) 13776 13777 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 13778 ( 0.0000000 1.0000000 0.0000000 ) 13779 ( 0.0000000 0.0000000 1.0000000 ) 13780 13781 13782 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 13783 13784 cryst. s( 2) = ( -1 0 0 ) 13785 ( -1 1 0 ) 13786 ( -1 0 1 ) 13787 13788 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 13789 ( 0.0000000 1.0000000 0.0000000 ) 13790 ( 1.0000000 0.0000000 0.0000000 ) 13791 13792 13793 isym = 3 180 deg rotation - cart. axis [1,0,1] 13794 13795 cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 ) 13796 ( 0 0 -1 ) ( 0.2500000 ) 13797 ( 0 -1 0 ) ( 0.2500000 ) 13798 13799 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 13800 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13801 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13802 13803 13804 isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 13805 13806 cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 ) 13807 ( 1 0 -1 ) ( 0.2500000 ) 13808 ( 1 -1 0 ) ( 0.2500000 ) 13809 13810 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13811 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13812 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13813 13814 13815 isym = 5 90 deg rotation - cart. axis [0,1,0] 13816 13817 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 13818 ( -1 1 0 ) ( 0.2500000 ) 13819 ( 0 1 0 ) ( 0.2500000 ) 13820 13821 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 13822 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13823 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13824 13825 13826 isym = 6 180 deg rotation - cart. axis [0,1,0] 13827 13828 cryst. s( 6) = ( -1 0 0 ) 13829 ( -1 0 1 ) 13830 ( -1 1 0 ) 13831 13832 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 13833 ( 0.0000000 1.0000000 0.0000000 ) 13834 ( 0.0000000 0.0000000 -1.0000000 ) 13835 13836 13837 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 13838 13839 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 13840 ( -1 0 1 ) ( 0.2500000 ) 13841 ( 0 0 1 ) ( 0.2500000 ) 13842 13843 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13844 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13845 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13846 13847 13848 isym = 8 90 deg rotation - cart. axis [0,-1,0] 13849 13850 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 13851 ( 0 0 1 ) ( 0.2500000 ) 13852 ( -1 0 1 ) ( 0.2500000 ) 13853 13854 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 13855 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13856 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13857 13858 13859 isym = 9 120 deg rotation - cart. axis [1,-1,1] 13860 13861 cryst. s( 9) = ( 0 -1 0 ) 13862 ( 1 -1 0 ) 13863 ( 0 -1 1 ) 13864 13865 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 13866 ( 0.0000000 0.0000000 -1.0000000 ) 13867 ( 1.0000000 0.0000000 0.0000000 ) 13868 13869 13870 isym = 10 180 deg rotation - cart. axis [-1,0,1] 13871 13872 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 13873 ( 1 -1 0 ) ( 0.2500000 ) 13874 ( 1 0 -1 ) ( 0.2500000 ) 13875 13876 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 13877 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13878 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 13879 13880 13881 isym = 11 inv. 180 deg rotation - cart. axis [1,0,0] 13882 13883 cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) 13884 ( 0 1 0 ) ( 0.2500000 ) 13885 ( -1 1 0 ) ( 0.2500000 ) 13886 13887 cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13888 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13889 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13890 13891 13892 isym = 12 inv. 180 deg rotation - cart. axis [1,0,1] 13893 13894 cryst. s(12) = ( 1 0 0 ) 13895 ( 0 0 1 ) 13896 ( 0 1 0 ) 13897 13898 cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) 13899 ( 0.0000000 1.0000000 0.0000000 ) 13900 ( -1.0000000 0.0000000 0.0000000 ) 13901 13902 13903 isym = 13 180 deg rotation - cart. axis [0,1,1] 13904 13905 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 13906 ( 0 1 0 ) ( 0.2500000 ) 13907 ( 0 1 -1 ) ( 0.2500000 ) 13908 13909 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13910 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13911 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13912 13913 13914 isym = 14 180 deg rotation - cart. axis [0,1,-1] 13915 13916 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 13917 ( 0 -1 0 ) ( 0.2500000 ) 13918 ( -1 0 0 ) ( 0.2500000 ) 13919 13920 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13921 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13922 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13923 13924 13925 isym = 15 90 deg rotation - cart. axis [-1,0,0] 13926 13927 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 13928 ( -1 0 1 ) ( 0.2500000 ) 13929 ( 0 -1 1 ) ( 0.2500000 ) 13930 13931 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13932 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 13933 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 13934 13935 13936 isym = 16 90 deg rotation - cart. axis [1,0,0] 13937 13938 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 13939 ( 1 0 -1 ) ( 0.2500000 ) 13940 ( 1 0 0 ) ( 0.2500000 ) 13941 13942 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 13943 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 13944 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 13945 13946 13947 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 13948 13949 cryst. s(17) = ( -1 0 1 ) 13950 ( -1 1 0 ) 13951 ( -1 0 0 ) 13952 13953 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 13954 ( 0.0000000 0.0000000 1.0000000 ) 13955 ( 1.0000000 0.0000000 0.0000000 ) 13956 13957 13958 isym = 18 120 deg rotation - cart. axis [-1,1,1] 13959 13960 cryst. s(18) = ( 0 1 0 ) 13961 ( 0 0 1 ) 13962 ( 1 0 0 ) 13963 13964 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 13965 ( 0.0000000 0.0000000 1.0000000 ) 13966 ( -1.0000000 0.0000000 0.0000000 ) 13967 13968 13969 isym = 19 120 deg rotation - cart. axis [1,1,-1] 13970 13971 cryst. s(19) = ( 1 0 -1 ) 13972 ( 0 0 -1 ) 13973 ( 0 1 -1 ) 13974 13975 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 13976 ( 0.0000000 0.0000000 -1.0000000 ) 13977 ( -1.0000000 0.0000000 0.0000000 ) 13978 13979 13980 isym = 20 180 deg rotation - cart. axis [0,0,1] 13981 13982 cryst. s(20) = ( 0 1 -1 ) 13983 ( 1 0 -1 ) 13984 ( 0 0 -1 ) 13985 13986 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 13987 ( 0.0000000 -1.0000000 0.0000000 ) 13988 ( 0.0000000 0.0000000 1.0000000 ) 13989 13990 13991 isym = 21 120 deg rotation - cart. axis [1,1,1] 13992 13993 cryst. s(21) = ( 0 0 -1 ) 13994 ( 0 1 -1 ) 13995 ( 1 0 -1 ) 13996 13997 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 13998 ( 1.0000000 0.0000000 0.0000000 ) 13999 ( 0.0000000 1.0000000 0.0000000 ) 14000 14001 14002 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 14003 14004 cryst. s(22) = ( 1 -1 0 ) 14005 ( 0 -1 0 ) 14006 ( 0 -1 1 ) 14007 14008 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 14009 ( 0.0000000 0.0000000 -1.0000000 ) 14010 ( 0.0000000 -1.0000000 0.0000000 ) 14011 14012 14013 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 14014 14015 cryst. s(23) = ( 0 0 1 ) 14016 ( 1 0 0 ) 14017 ( 0 1 0 ) 14018 14019 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 14020 ( -1.0000000 0.0000000 0.0000000 ) 14021 ( 0.0000000 1.0000000 0.0000000 ) 14022 14023 14024 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 14025 14026 cryst. s(24) = ( 1 -1 0 ) 14027 ( 0 -1 1 ) 14028 ( 0 -1 0 ) 14029 14030 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 14031 ( 1.0000000 0.0000000 0.0000000 ) 14032 ( 0.0000000 -1.0000000 0.0000000 ) 14033 14034 14035 isym = 25 inversion 14036 14037 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 14038 ( 0 -1 0 ) ( 0.2500000 ) 14039 ( 0 0 -1 ) ( 0.2500000 ) 14040 14041 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 14042 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 14043 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 14044 14045 14046 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 14047 14048 cryst. s(26) = ( -1 1 0 ) 14049 ( -1 0 0 ) 14050 ( -1 0 1 ) 14051 14052 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 14053 ( -1.0000000 0.0000000 0.0000000 ) 14054 ( 0.0000000 -1.0000000 0.0000000 ) 14055 14056 14057 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 14058 14059 cryst. s(27) = ( 0 1 0 ) 14060 ( 1 0 0 ) 14061 ( 0 0 1 ) 14062 14063 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 14064 ( -1.0000000 0.0000000 0.0000000 ) 14065 ( 0.0000000 0.0000000 1.0000000 ) 14066 14067 14068 isym = 28 90 deg rotation - cart. axis [0,0,-1] 14069 14070 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 14071 ( 0 1 -1 ) ( 0.2500000 ) 14072 ( -1 1 0 ) ( 0.2500000 ) 14073 14074 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 14075 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14076 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 14077 14078 14079 isym = 29 180 deg rotation - cart. axis [1,0,0] 14080 14081 cryst. s(29) = ( 0 -1 1 ) 14082 ( 0 -1 0 ) 14083 ( 1 -1 0 ) 14084 14085 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 14086 ( 0.0000000 -1.0000000 0.0000000 ) 14087 ( 0.0000000 0.0000000 -1.0000000 ) 14088 14089 14090 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 14091 14092 cryst. s(30) = ( 1 0 -1 ) 14093 ( 0 1 -1 ) 14094 ( 0 0 -1 ) 14095 14096 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 14097 ( 1.0000000 0.0000000 0.0000000 ) 14098 ( 0.0000000 0.0000000 1.0000000 ) 14099 14100 14101 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 14102 14103 cryst. s(31) = ( 0 -1 0 ) 14104 ( 0 -1 1 ) 14105 ( 1 -1 0 ) 14106 14107 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 14108 ( 1.0000000 0.0000000 0.0000000 ) 14109 ( 0.0000000 0.0000000 -1.0000000 ) 14110 14111 14112 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 14113 14114 cryst. s(32) = ( -1 0 1 ) 14115 ( -1 0 0 ) 14116 ( -1 1 0 ) 14117 14118 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 14119 ( -1.0000000 0.0000000 0.0000000 ) 14120 ( 0.0000000 0.0000000 -1.0000000 ) 14121 14122 14123 isym = 33 90 deg rotation - cart. axis [0,0,1] 14124 14125 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 14126 ( 1 0 0 ) ( 0.2500000 ) 14127 ( 1 -1 0 ) ( 0.2500000 ) 14128 14129 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 14130 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14131 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 14132 14133 14134 isym = 34 180 deg rotation - cart. axis [1,1,0] 14135 14136 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 14137 ( -1 0 0 ) ( 0.2500000 ) 14138 ( 0 0 -1 ) ( 0.2500000 ) 14139 14140 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 14141 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14142 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 14143 14144 14145 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 14146 14147 cryst. s(35) = ( 0 -1 1 ) 14148 ( 1 -1 0 ) 14149 ( 0 -1 0 ) 14150 14151 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 14152 ( 0.0000000 -1.0000000 0.0000000 ) 14153 ( 1.0000000 0.0000000 0.0000000 ) 14154 14155 14156 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 14157 14158 cryst. s(36) = ( 0 1 -1 ) 14159 ( 0 0 -1 ) 14160 ( 1 0 -1 ) 14161 14162 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 14163 ( 0.0000000 -1.0000000 0.0000000 ) 14164 ( -1.0000000 0.0000000 0.0000000 ) 14165 14166 14167 isym = 37 180 deg rotation - cart. axis [1,-1,0] 14168 14169 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 14170 ( 0 -1 1 ) ( 0.2500000 ) 14171 ( 0 0 1 ) ( 0.2500000 ) 14172 14173 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 14174 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14175 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 14176 14177 14178 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 14179 14180 cryst. s(38) = ( 0 0 1 ) 14181 ( 0 1 0 ) 14182 ( 1 0 0 ) 14183 14184 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 14185 ( 0.0000000 0.0000000 1.0000000 ) 14186 ( 0.0000000 1.0000000 0.0000000 ) 14187 14188 14189 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 14190 14191 cryst. s(39) = ( 0 0 -1 ) 14192 ( 1 0 -1 ) 14193 ( 0 1 -1 ) 14194 14195 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 14196 ( 0.0000000 0.0000000 -1.0000000 ) 14197 ( 0.0000000 1.0000000 0.0000000 ) 14198 14199 14200 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 14201 14202 cryst. s(40) = ( -1 1 0 ) 14203 ( -1 0 1 ) 14204 ( -1 0 0 ) 14205 14206 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 14207 ( 0.0000000 0.0000000 1.0000000 ) 14208 ( 0.0000000 -1.0000000 0.0000000 ) 14209 14210 14211 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 14212 14213 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 14214 ( 1 -1 0 ) ( 0.2500000 ) 14215 ( 1 0 0 ) ( 0.2500000 ) 14216 14217 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 14218 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 14219 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14220 14221 14222 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 14223 14224 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 14225 ( 0 0 -1 ) ( 0.2500000 ) 14226 ( -1 0 0 ) ( 0.2500000 ) 14227 14228 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 14229 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 14230 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14231 14232 14233 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 14234 14235 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 14236 ( 0 0 1 ) ( 0.2500000 ) 14237 ( 0 -1 1 ) ( 0.2500000 ) 14238 14239 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 14240 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 14241 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14242 14243 14244 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 14245 14246 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 14247 ( -1 1 0 ) ( 0.2500000 ) 14248 ( 0 1 -1 ) ( 0.2500000 ) 14249 14250 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 14251 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 14252 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14253 14254 14255 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 14256 14257 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 14258 ( 0 -1 1 ) ( 0.2500000 ) 14259 ( -1 0 1 ) ( 0.2500000 ) 14260 14261 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 14262 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14263 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 14264 14265 14266 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 14267 14268 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 14269 ( 1 0 0 ) ( 0.2500000 ) 14270 ( 1 0 -1 ) ( 0.2500000 ) 14271 14272 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 14273 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14274 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 14275 14276 14277 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 14278 14279 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 14280 ( -1 0 0 ) ( 0.2500000 ) 14281 ( 0 -1 0 ) ( 0.2500000 ) 14282 14283 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 14284 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14285 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 14286 14287 14288 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 14289 14290 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 14291 ( 0 1 -1 ) ( 0.2500000 ) 14292 ( 0 1 0 ) ( 0.2500000 ) 14293 14294 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 14295 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14296 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 14297 14298 iq, i, isym, nog, non_symmorphic 14299 8 1 15 T T 14300 8 2 21 T F 14301 8 3 38 T F 14302 8 4 47 T T 14303 Frequencies of the matrix for the first q in the star (cm^{-1}) 14304 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 14305 Frequencies of the matrix for the first q in the star (meV) 14306 90.71741 122.54156 122.99190 134.84881 139.28058 154.85273 14307 0.0000000000 0.0000000000 14308 0.0000000000 0.0000000000 14309 0.0000000000 -0.0000000000 14310 0.0000000000 0.0000000000 14311 0.0000000000 0.0000000000 14312 0.0000000000 0.0000000000 14313 0.0000000000 0.0000000000 14314 0.0000000000 0.0000000000 14315 0.0000000000 -0.0000000000 14316 0.0000000000 0.0000000000 14317 0.0000000000 0.0000000000 14318 0.0000000000 0.0000000000 14319 -0.0000000000 0.0000000000 14320 -0.0000000000 0.0000000000 14321 0.0000000000 0.0000000000 14322 0.0000000000 0.0000000000 14323 0.0000000000 0.0000000000 14324 -0.0000000000 -0.0000000000 14325 0.0000000000 0.0000000000 14326 0.0000000000 -0.0000000000 14327 0.0000000000 0.0000000000 14328 0.0000000000 -0.0000000000 14329 0.0000000000 -0.0000000000 14330 0.0000000000 0.0000000000 14331 0.0000000000 -0.0000000000 14332 0.0000000000 0.0000000000 14333 0.0000000000 0.0000000000 14334 0.0000000000 -0.0000000000 14335 0.0000000000 -0.0000000000 14336 0.0000000000 0.0000000000 14337 0.0000000000 0.0000000000 14338 0.0000000000 0.0000000000 14339 -0.0000000000 0.0000000000 14340 -0.0000000000 -0.0000000000 14341 -0.0000000000 -0.0000000000 14342 0.0000000000 -0.0000000000 14343 Frequencies of the matrix for the current q in the star (cm^{-1}) 14344 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 14345 q( 24 ) = ( 0.6666667 -0.6666667 0.0000000 ) 14346 s frac. trans. 14347 14348 isym = 1 identity 14349 14350 cryst. s( 1) = ( 1 0 0 ) 14351 ( 0 1 0 ) 14352 ( 0 0 1 ) 14353 14354 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 14355 ( 0.0000000 1.0000000 0.0000000 ) 14356 ( 0.0000000 0.0000000 1.0000000 ) 14357 14358 14359 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 14360 14361 cryst. s( 2) = ( -1 0 0 ) 14362 ( -1 1 0 ) 14363 ( -1 0 1 ) 14364 14365 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 14366 ( 0.0000000 1.0000000 0.0000000 ) 14367 ( 1.0000000 0.0000000 0.0000000 ) 14368 14369 14370 isym = 3 180 deg rotation - cart. axis [1,0,1] 14371 14372 cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 ) 14373 ( 0 0 -1 ) ( 0.2500000 ) 14374 ( 0 -1 0 ) ( 0.2500000 ) 14375 14376 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 14377 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 14378 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14379 14380 14381 isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 14382 14383 cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 ) 14384 ( 1 0 -1 ) ( 0.2500000 ) 14385 ( 1 -1 0 ) ( 0.2500000 ) 14386 14387 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 14388 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 14389 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 14390 14391 14392 isym = 5 90 deg rotation - cart. axis [0,1,0] 14393 14394 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 14395 ( -1 1 0 ) ( 0.2500000 ) 14396 ( 0 1 0 ) ( 0.2500000 ) 14397 14398 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 14399 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 14400 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14401 14402 14403 isym = 6 180 deg rotation - cart. axis [0,1,0] 14404 14405 cryst. s( 6) = ( -1 0 0 ) 14406 ( -1 0 1 ) 14407 ( -1 1 0 ) 14408 14409 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 14410 ( 0.0000000 1.0000000 0.0000000 ) 14411 ( 0.0000000 0.0000000 -1.0000000 ) 14412 14413 14414 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 14415 14416 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 14417 ( -1 0 1 ) ( 0.2500000 ) 14418 ( 0 0 1 ) ( 0.2500000 ) 14419 14420 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 14421 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 14422 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 14423 14424 14425 isym = 8 90 deg rotation - cart. axis [0,-1,0] 14426 14427 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 14428 ( 0 0 1 ) ( 0.2500000 ) 14429 ( -1 0 1 ) ( 0.2500000 ) 14430 14431 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 14432 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 14433 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14434 14435 14436 isym = 9 120 deg rotation - cart. axis [1,-1,1] 14437 14438 cryst. s( 9) = ( 0 -1 0 ) 14439 ( 1 -1 0 ) 14440 ( 0 -1 1 ) 14441 14442 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 14443 ( 0.0000000 0.0000000 -1.0000000 ) 14444 ( 1.0000000 0.0000000 0.0000000 ) 14445 14446 14447 isym = 10 180 deg rotation - cart. axis [-1,0,1] 14448 14449 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 14450 ( 1 -1 0 ) ( 0.2500000 ) 14451 ( 1 0 -1 ) ( 0.2500000 ) 14452 14453 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 14454 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 14455 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14456 14457 14458 isym = 11 inv. 180 deg rotation - cart. axis [1,0,0] 14459 14460 cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) 14461 ( 0 1 0 ) ( 0.2500000 ) 14462 ( -1 1 0 ) ( 0.2500000 ) 14463 14464 cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 14465 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 14466 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 14467 14468 14469 isym = 12 inv. 180 deg rotation - cart. axis [1,0,1] 14470 14471 cryst. s(12) = ( 1 0 0 ) 14472 ( 0 0 1 ) 14473 ( 0 1 0 ) 14474 14475 cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) 14476 ( 0.0000000 1.0000000 0.0000000 ) 14477 ( -1.0000000 0.0000000 0.0000000 ) 14478 14479 14480 isym = 13 180 deg rotation - cart. axis [0,1,1] 14481 14482 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 14483 ( 0 1 0 ) ( 0.2500000 ) 14484 ( 0 1 -1 ) ( 0.2500000 ) 14485 14486 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 14487 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 14488 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 14489 14490 14491 isym = 14 180 deg rotation - cart. axis [0,1,-1] 14492 14493 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 14494 ( 0 -1 0 ) ( 0.2500000 ) 14495 ( -1 0 0 ) ( 0.2500000 ) 14496 14497 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 14498 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 14499 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 14500 14501 14502 isym = 15 90 deg rotation - cart. axis [-1,0,0] 14503 14504 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 14505 ( -1 0 1 ) ( 0.2500000 ) 14506 ( 0 -1 1 ) ( 0.2500000 ) 14507 14508 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 14509 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 14510 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 14511 14512 14513 isym = 16 90 deg rotation - cart. axis [1,0,0] 14514 14515 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 14516 ( 1 0 -1 ) ( 0.2500000 ) 14517 ( 1 0 0 ) ( 0.2500000 ) 14518 14519 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 14520 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 14521 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 14522 14523 14524 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 14525 14526 cryst. s(17) = ( -1 0 1 ) 14527 ( -1 1 0 ) 14528 ( -1 0 0 ) 14529 14530 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 14531 ( 0.0000000 0.0000000 1.0000000 ) 14532 ( 1.0000000 0.0000000 0.0000000 ) 14533 14534 14535 isym = 18 120 deg rotation - cart. axis [-1,1,1] 14536 14537 cryst. s(18) = ( 0 1 0 ) 14538 ( 0 0 1 ) 14539 ( 1 0 0 ) 14540 14541 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 14542 ( 0.0000000 0.0000000 1.0000000 ) 14543 ( -1.0000000 0.0000000 0.0000000 ) 14544 14545 14546 isym = 19 120 deg rotation - cart. axis [1,1,-1] 14547 14548 cryst. s(19) = ( 1 0 -1 ) 14549 ( 0 0 -1 ) 14550 ( 0 1 -1 ) 14551 14552 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 14553 ( 0.0000000 0.0000000 -1.0000000 ) 14554 ( -1.0000000 0.0000000 0.0000000 ) 14555 14556 14557 isym = 20 180 deg rotation - cart. axis [0,0,1] 14558 14559 cryst. s(20) = ( 0 1 -1 ) 14560 ( 1 0 -1 ) 14561 ( 0 0 -1 ) 14562 14563 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 14564 ( 0.0000000 -1.0000000 0.0000000 ) 14565 ( 0.0000000 0.0000000 1.0000000 ) 14566 14567 14568 isym = 21 120 deg rotation - cart. axis [1,1,1] 14569 14570 cryst. s(21) = ( 0 0 -1 ) 14571 ( 0 1 -1 ) 14572 ( 1 0 -1 ) 14573 14574 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 14575 ( 1.0000000 0.0000000 0.0000000 ) 14576 ( 0.0000000 1.0000000 0.0000000 ) 14577 14578 14579 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 14580 14581 cryst. s(22) = ( 1 -1 0 ) 14582 ( 0 -1 0 ) 14583 ( 0 -1 1 ) 14584 14585 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 14586 ( 0.0000000 0.0000000 -1.0000000 ) 14587 ( 0.0000000 -1.0000000 0.0000000 ) 14588 14589 14590 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 14591 14592 cryst. s(23) = ( 0 0 1 ) 14593 ( 1 0 0 ) 14594 ( 0 1 0 ) 14595 14596 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 14597 ( -1.0000000 0.0000000 0.0000000 ) 14598 ( 0.0000000 1.0000000 0.0000000 ) 14599 14600 14601 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 14602 14603 cryst. s(24) = ( 1 -1 0 ) 14604 ( 0 -1 1 ) 14605 ( 0 -1 0 ) 14606 14607 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 14608 ( 1.0000000 0.0000000 0.0000000 ) 14609 ( 0.0000000 -1.0000000 0.0000000 ) 14610 14611 14612 isym = 25 inversion 14613 14614 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 14615 ( 0 -1 0 ) ( 0.2500000 ) 14616 ( 0 0 -1 ) ( 0.2500000 ) 14617 14618 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 14619 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 14620 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 14621 14622 14623 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 14624 14625 cryst. s(26) = ( -1 1 0 ) 14626 ( -1 0 0 ) 14627 ( -1 0 1 ) 14628 14629 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 14630 ( -1.0000000 0.0000000 0.0000000 ) 14631 ( 0.0000000 -1.0000000 0.0000000 ) 14632 14633 14634 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 14635 14636 cryst. s(27) = ( 0 1 0 ) 14637 ( 1 0 0 ) 14638 ( 0 0 1 ) 14639 14640 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 14641 ( -1.0000000 0.0000000 0.0000000 ) 14642 ( 0.0000000 0.0000000 1.0000000 ) 14643 14644 14645 isym = 28 90 deg rotation - cart. axis [0,0,-1] 14646 14647 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 14648 ( 0 1 -1 ) ( 0.2500000 ) 14649 ( -1 1 0 ) ( 0.2500000 ) 14650 14651 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 14652 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14653 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 14654 14655 14656 isym = 29 180 deg rotation - cart. axis [1,0,0] 14657 14658 cryst. s(29) = ( 0 -1 1 ) 14659 ( 0 -1 0 ) 14660 ( 1 -1 0 ) 14661 14662 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 14663 ( 0.0000000 -1.0000000 0.0000000 ) 14664 ( 0.0000000 0.0000000 -1.0000000 ) 14665 14666 14667 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 14668 14669 cryst. s(30) = ( 1 0 -1 ) 14670 ( 0 1 -1 ) 14671 ( 0 0 -1 ) 14672 14673 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 14674 ( 1.0000000 0.0000000 0.0000000 ) 14675 ( 0.0000000 0.0000000 1.0000000 ) 14676 14677 14678 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 14679 14680 cryst. s(31) = ( 0 -1 0 ) 14681 ( 0 -1 1 ) 14682 ( 1 -1 0 ) 14683 14684 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 14685 ( 1.0000000 0.0000000 0.0000000 ) 14686 ( 0.0000000 0.0000000 -1.0000000 ) 14687 14688 14689 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 14690 14691 cryst. s(32) = ( -1 0 1 ) 14692 ( -1 0 0 ) 14693 ( -1 1 0 ) 14694 14695 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 14696 ( -1.0000000 0.0000000 0.0000000 ) 14697 ( 0.0000000 0.0000000 -1.0000000 ) 14698 14699 14700 isym = 33 90 deg rotation - cart. axis [0,0,1] 14701 14702 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 14703 ( 1 0 0 ) ( 0.2500000 ) 14704 ( 1 -1 0 ) ( 0.2500000 ) 14705 14706 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 14707 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14708 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 14709 14710 14711 isym = 34 180 deg rotation - cart. axis [1,1,0] 14712 14713 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 14714 ( -1 0 0 ) ( 0.2500000 ) 14715 ( 0 0 -1 ) ( 0.2500000 ) 14716 14717 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 14718 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14719 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 14720 14721 14722 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 14723 14724 cryst. s(35) = ( 0 -1 1 ) 14725 ( 1 -1 0 ) 14726 ( 0 -1 0 ) 14727 14728 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 14729 ( 0.0000000 -1.0000000 0.0000000 ) 14730 ( 1.0000000 0.0000000 0.0000000 ) 14731 14732 14733 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 14734 14735 cryst. s(36) = ( 0 1 -1 ) 14736 ( 0 0 -1 ) 14737 ( 1 0 -1 ) 14738 14739 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 14740 ( 0.0000000 -1.0000000 0.0000000 ) 14741 ( -1.0000000 0.0000000 0.0000000 ) 14742 14743 14744 isym = 37 180 deg rotation - cart. axis [1,-1,0] 14745 14746 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 14747 ( 0 -1 1 ) ( 0.2500000 ) 14748 ( 0 0 1 ) ( 0.2500000 ) 14749 14750 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 14751 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14752 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 14753 14754 14755 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 14756 14757 cryst. s(38) = ( 0 0 1 ) 14758 ( 0 1 0 ) 14759 ( 1 0 0 ) 14760 14761 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 14762 ( 0.0000000 0.0000000 1.0000000 ) 14763 ( 0.0000000 1.0000000 0.0000000 ) 14764 14765 14766 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 14767 14768 cryst. s(39) = ( 0 0 -1 ) 14769 ( 1 0 -1 ) 14770 ( 0 1 -1 ) 14771 14772 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 14773 ( 0.0000000 0.0000000 -1.0000000 ) 14774 ( 0.0000000 1.0000000 0.0000000 ) 14775 14776 14777 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 14778 14779 cryst. s(40) = ( -1 1 0 ) 14780 ( -1 0 1 ) 14781 ( -1 0 0 ) 14782 14783 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 14784 ( 0.0000000 0.0000000 1.0000000 ) 14785 ( 0.0000000 -1.0000000 0.0000000 ) 14786 14787 14788 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 14789 14790 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 14791 ( 1 -1 0 ) ( 0.2500000 ) 14792 ( 1 0 0 ) ( 0.2500000 ) 14793 14794 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 14795 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 14796 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14797 14798 14799 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 14800 14801 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 14802 ( 0 0 -1 ) ( 0.2500000 ) 14803 ( -1 0 0 ) ( 0.2500000 ) 14804 14805 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 14806 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 14807 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14808 14809 14810 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 14811 14812 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 14813 ( 0 0 1 ) ( 0.2500000 ) 14814 ( 0 -1 1 ) ( 0.2500000 ) 14815 14816 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 14817 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 14818 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14819 14820 14821 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 14822 14823 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 14824 ( -1 1 0 ) ( 0.2500000 ) 14825 ( 0 1 -1 ) ( 0.2500000 ) 14826 14827 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 14828 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 14829 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14830 14831 14832 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 14833 14834 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 14835 ( 0 -1 1 ) ( 0.2500000 ) 14836 ( -1 0 1 ) ( 0.2500000 ) 14837 14838 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 14839 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14840 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 14841 14842 14843 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 14844 14845 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 14846 ( 1 0 0 ) ( 0.2500000 ) 14847 ( 1 0 -1 ) ( 0.2500000 ) 14848 14849 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 14850 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14851 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 14852 14853 14854 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 14855 14856 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 14857 ( -1 0 0 ) ( 0.2500000 ) 14858 ( 0 -1 0 ) ( 0.2500000 ) 14859 14860 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 14861 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14862 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 14863 14864 14865 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 14866 14867 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 14868 ( 0 1 -1 ) ( 0.2500000 ) 14869 ( 0 1 0 ) ( 0.2500000 ) 14870 14871 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 14872 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14873 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 14874 14875 iq, i, isym, nog, non_symmorphic 14876 9 1 16 T T 14877 9 2 22 T F 14878 9 3 26 T F 14879 9 4 48 T T 14880 Frequencies of the matrix for the first q in the star (cm^{-1}) 14881 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 14882 Frequencies of the matrix for the first q in the star (meV) 14883 90.71741 122.54156 122.99190 134.84881 139.28058 154.85273 14884 0.0000000000 0.0000000000 14885 0.0000000000 -0.0000000000 14886 -0.0000000000 0.0000000000 14887 0.0000000000 0.0000000000 14888 0.0000000000 -0.0000000000 14889 0.0000000000 0.0000000000 14890 0.0000000000 -0.0000000000 14891 0.0000000000 0.0000000000 14892 0.0000000000 -0.0000000000 14893 0.0000000000 -0.0000000000 14894 0.0000000000 0.0000000000 14895 -0.0000000000 0.0000000000 14896 0.0000000000 -0.0000000000 14897 -0.0000000000 0.0000000000 14898 0.0000000000 0.0000000000 14899 0.0000000000 0.0000000000 14900 -0.0000000000 0.0000000000 14901 -0.0000000000 -0.0000000000 14902 0.0000000000 -0.0000000000 14903 0.0000000000 0.0000000000 14904 0.0000000000 0.0000000000 14905 0.0000000000 0.0000000000 14906 0.0000000000 0.0000000000 14907 0.0000000000 0.0000000000 14908 0.0000000000 0.0000000000 14909 0.0000000000 -0.0000000000 14910 -0.0000000000 0.0000000000 14911 0.0000000000 0.0000000000 14912 0.0000000000 0.0000000000 14913 0.0000000000 0.0000000000 14914 0.0000000000 0.0000000000 14915 -0.0000000000 0.0000000000 14916 -0.0000000000 0.0000000000 14917 0.0000000000 0.0000000000 14918 0.0000000000 0.0000000000 14919 0.0000000000 0.0000000000 14920 Frequencies of the matrix for the current q in the star (cm^{-1}) 14921 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 14922 q( 25 ) = ( 0.0000000 0.6666667 0.6666667 ) 14923 s frac. trans. 14924 14925 isym = 1 identity 14926 14927 cryst. s( 1) = ( 1 0 0 ) 14928 ( 0 1 0 ) 14929 ( 0 0 1 ) 14930 14931 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 14932 ( 0.0000000 1.0000000 0.0000000 ) 14933 ( 0.0000000 0.0000000 1.0000000 ) 14934 14935 14936 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 14937 14938 cryst. s( 2) = ( -1 0 0 ) 14939 ( -1 1 0 ) 14940 ( -1 0 1 ) 14941 14942 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 14943 ( 0.0000000 1.0000000 0.0000000 ) 14944 ( 1.0000000 0.0000000 0.0000000 ) 14945 14946 14947 isym = 3 180 deg rotation - cart. axis [1,0,1] 14948 14949 cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 ) 14950 ( 0 0 -1 ) ( 0.2500000 ) 14951 ( 0 -1 0 ) ( 0.2500000 ) 14952 14953 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 14954 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 14955 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14956 14957 14958 isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 14959 14960 cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 ) 14961 ( 1 0 -1 ) ( 0.2500000 ) 14962 ( 1 -1 0 ) ( 0.2500000 ) 14963 14964 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 14965 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 14966 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 14967 14968 14969 isym = 5 90 deg rotation - cart. axis [0,1,0] 14970 14971 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 14972 ( -1 1 0 ) ( 0.2500000 ) 14973 ( 0 1 0 ) ( 0.2500000 ) 14974 14975 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 14976 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 14977 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 14978 14979 14980 isym = 6 180 deg rotation - cart. axis [0,1,0] 14981 14982 cryst. s( 6) = ( -1 0 0 ) 14983 ( -1 0 1 ) 14984 ( -1 1 0 ) 14985 14986 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 14987 ( 0.0000000 1.0000000 0.0000000 ) 14988 ( 0.0000000 0.0000000 -1.0000000 ) 14989 14990 14991 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 14992 14993 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 14994 ( -1 0 1 ) ( 0.2500000 ) 14995 ( 0 0 1 ) ( 0.2500000 ) 14996 14997 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 14998 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 14999 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15000 15001 15002 isym = 8 90 deg rotation - cart. axis [0,-1,0] 15003 15004 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 15005 ( 0 0 1 ) ( 0.2500000 ) 15006 ( -1 0 1 ) ( 0.2500000 ) 15007 15008 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 15009 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 15010 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15011 15012 15013 isym = 9 120 deg rotation - cart. axis [1,-1,1] 15014 15015 cryst. s( 9) = ( 0 -1 0 ) 15016 ( 1 -1 0 ) 15017 ( 0 -1 1 ) 15018 15019 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 15020 ( 0.0000000 0.0000000 -1.0000000 ) 15021 ( 1.0000000 0.0000000 0.0000000 ) 15022 15023 15024 isym = 10 180 deg rotation - cart. axis [-1,0,1] 15025 15026 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 15027 ( 1 -1 0 ) ( 0.2500000 ) 15028 ( 1 0 -1 ) ( 0.2500000 ) 15029 15030 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 15031 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 15032 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15033 15034 15035 isym = 11 inv. 180 deg rotation - cart. axis [1,0,0] 15036 15037 cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) 15038 ( 0 1 0 ) ( 0.2500000 ) 15039 ( -1 1 0 ) ( 0.2500000 ) 15040 15041 cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15042 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 15043 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15044 15045 15046 isym = 12 inv. 180 deg rotation - cart. axis [1,0,1] 15047 15048 cryst. s(12) = ( 1 0 0 ) 15049 ( 0 0 1 ) 15050 ( 0 1 0 ) 15051 15052 cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) 15053 ( 0.0000000 1.0000000 0.0000000 ) 15054 ( -1.0000000 0.0000000 0.0000000 ) 15055 15056 15057 isym = 13 180 deg rotation - cart. axis [0,1,1] 15058 15059 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 15060 ( 0 1 0 ) ( 0.2500000 ) 15061 ( 0 1 -1 ) ( 0.2500000 ) 15062 15063 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15064 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15065 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 15066 15067 15068 isym = 14 180 deg rotation - cart. axis [0,1,-1] 15069 15070 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 15071 ( 0 -1 0 ) ( 0.2500000 ) 15072 ( -1 0 0 ) ( 0.2500000 ) 15073 15074 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15075 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15076 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 15077 15078 15079 isym = 15 90 deg rotation - cart. axis [-1,0,0] 15080 15081 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 15082 ( -1 0 1 ) ( 0.2500000 ) 15083 ( 0 -1 1 ) ( 0.2500000 ) 15084 15085 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15086 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15087 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 15088 15089 15090 isym = 16 90 deg rotation - cart. axis [1,0,0] 15091 15092 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 15093 ( 1 0 -1 ) ( 0.2500000 ) 15094 ( 1 0 0 ) ( 0.2500000 ) 15095 15096 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15097 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15098 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 15099 15100 15101 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 15102 15103 cryst. s(17) = ( -1 0 1 ) 15104 ( -1 1 0 ) 15105 ( -1 0 0 ) 15106 15107 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 15108 ( 0.0000000 0.0000000 1.0000000 ) 15109 ( 1.0000000 0.0000000 0.0000000 ) 15110 15111 15112 isym = 18 120 deg rotation - cart. axis [-1,1,1] 15113 15114 cryst. s(18) = ( 0 1 0 ) 15115 ( 0 0 1 ) 15116 ( 1 0 0 ) 15117 15118 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 15119 ( 0.0000000 0.0000000 1.0000000 ) 15120 ( -1.0000000 0.0000000 0.0000000 ) 15121 15122 15123 isym = 19 120 deg rotation - cart. axis [1,1,-1] 15124 15125 cryst. s(19) = ( 1 0 -1 ) 15126 ( 0 0 -1 ) 15127 ( 0 1 -1 ) 15128 15129 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 15130 ( 0.0000000 0.0000000 -1.0000000 ) 15131 ( -1.0000000 0.0000000 0.0000000 ) 15132 15133 15134 isym = 20 180 deg rotation - cart. axis [0,0,1] 15135 15136 cryst. s(20) = ( 0 1 -1 ) 15137 ( 1 0 -1 ) 15138 ( 0 0 -1 ) 15139 15140 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 15141 ( 0.0000000 -1.0000000 0.0000000 ) 15142 ( 0.0000000 0.0000000 1.0000000 ) 15143 15144 15145 isym = 21 120 deg rotation - cart. axis [1,1,1] 15146 15147 cryst. s(21) = ( 0 0 -1 ) 15148 ( 0 1 -1 ) 15149 ( 1 0 -1 ) 15150 15151 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 15152 ( 1.0000000 0.0000000 0.0000000 ) 15153 ( 0.0000000 1.0000000 0.0000000 ) 15154 15155 15156 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 15157 15158 cryst. s(22) = ( 1 -1 0 ) 15159 ( 0 -1 0 ) 15160 ( 0 -1 1 ) 15161 15162 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 15163 ( 0.0000000 0.0000000 -1.0000000 ) 15164 ( 0.0000000 -1.0000000 0.0000000 ) 15165 15166 15167 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 15168 15169 cryst. s(23) = ( 0 0 1 ) 15170 ( 1 0 0 ) 15171 ( 0 1 0 ) 15172 15173 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 15174 ( -1.0000000 0.0000000 0.0000000 ) 15175 ( 0.0000000 1.0000000 0.0000000 ) 15176 15177 15178 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 15179 15180 cryst. s(24) = ( 1 -1 0 ) 15181 ( 0 -1 1 ) 15182 ( 0 -1 0 ) 15183 15184 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 15185 ( 1.0000000 0.0000000 0.0000000 ) 15186 ( 0.0000000 -1.0000000 0.0000000 ) 15187 15188 15189 isym = 25 inversion 15190 15191 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 15192 ( 0 -1 0 ) ( 0.2500000 ) 15193 ( 0 0 -1 ) ( 0.2500000 ) 15194 15195 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15196 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 15197 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15198 15199 15200 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 15201 15202 cryst. s(26) = ( -1 1 0 ) 15203 ( -1 0 0 ) 15204 ( -1 0 1 ) 15205 15206 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 15207 ( -1.0000000 0.0000000 0.0000000 ) 15208 ( 0.0000000 -1.0000000 0.0000000 ) 15209 15210 15211 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 15212 15213 cryst. s(27) = ( 0 1 0 ) 15214 ( 1 0 0 ) 15215 ( 0 0 1 ) 15216 15217 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 15218 ( -1.0000000 0.0000000 0.0000000 ) 15219 ( 0.0000000 0.0000000 1.0000000 ) 15220 15221 15222 isym = 28 90 deg rotation - cart. axis [0,0,-1] 15223 15224 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 15225 ( 0 1 -1 ) ( 0.2500000 ) 15226 ( -1 1 0 ) ( 0.2500000 ) 15227 15228 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 15229 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15230 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15231 15232 15233 isym = 29 180 deg rotation - cart. axis [1,0,0] 15234 15235 cryst. s(29) = ( 0 -1 1 ) 15236 ( 0 -1 0 ) 15237 ( 1 -1 0 ) 15238 15239 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 15240 ( 0.0000000 -1.0000000 0.0000000 ) 15241 ( 0.0000000 0.0000000 -1.0000000 ) 15242 15243 15244 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 15245 15246 cryst. s(30) = ( 1 0 -1 ) 15247 ( 0 1 -1 ) 15248 ( 0 0 -1 ) 15249 15250 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 15251 ( 1.0000000 0.0000000 0.0000000 ) 15252 ( 0.0000000 0.0000000 1.0000000 ) 15253 15254 15255 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 15256 15257 cryst. s(31) = ( 0 -1 0 ) 15258 ( 0 -1 1 ) 15259 ( 1 -1 0 ) 15260 15261 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 15262 ( 1.0000000 0.0000000 0.0000000 ) 15263 ( 0.0000000 0.0000000 -1.0000000 ) 15264 15265 15266 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 15267 15268 cryst. s(32) = ( -1 0 1 ) 15269 ( -1 0 0 ) 15270 ( -1 1 0 ) 15271 15272 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 15273 ( -1.0000000 0.0000000 0.0000000 ) 15274 ( 0.0000000 0.0000000 -1.0000000 ) 15275 15276 15277 isym = 33 90 deg rotation - cart. axis [0,0,1] 15278 15279 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 15280 ( 1 0 0 ) ( 0.2500000 ) 15281 ( 1 -1 0 ) ( 0.2500000 ) 15282 15283 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 15284 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15285 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15286 15287 15288 isym = 34 180 deg rotation - cart. axis [1,1,0] 15289 15290 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 15291 ( -1 0 0 ) ( 0.2500000 ) 15292 ( 0 0 -1 ) ( 0.2500000 ) 15293 15294 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 15295 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15296 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15297 15298 15299 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 15300 15301 cryst. s(35) = ( 0 -1 1 ) 15302 ( 1 -1 0 ) 15303 ( 0 -1 0 ) 15304 15305 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 15306 ( 0.0000000 -1.0000000 0.0000000 ) 15307 ( 1.0000000 0.0000000 0.0000000 ) 15308 15309 15310 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 15311 15312 cryst. s(36) = ( 0 1 -1 ) 15313 ( 0 0 -1 ) 15314 ( 1 0 -1 ) 15315 15316 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 15317 ( 0.0000000 -1.0000000 0.0000000 ) 15318 ( -1.0000000 0.0000000 0.0000000 ) 15319 15320 15321 isym = 37 180 deg rotation - cart. axis [1,-1,0] 15322 15323 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 15324 ( 0 -1 1 ) ( 0.2500000 ) 15325 ( 0 0 1 ) ( 0.2500000 ) 15326 15327 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 15328 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15329 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15330 15331 15332 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 15333 15334 cryst. s(38) = ( 0 0 1 ) 15335 ( 0 1 0 ) 15336 ( 1 0 0 ) 15337 15338 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 15339 ( 0.0000000 0.0000000 1.0000000 ) 15340 ( 0.0000000 1.0000000 0.0000000 ) 15341 15342 15343 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 15344 15345 cryst. s(39) = ( 0 0 -1 ) 15346 ( 1 0 -1 ) 15347 ( 0 1 -1 ) 15348 15349 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 15350 ( 0.0000000 0.0000000 -1.0000000 ) 15351 ( 0.0000000 1.0000000 0.0000000 ) 15352 15353 15354 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 15355 15356 cryst. s(40) = ( -1 1 0 ) 15357 ( -1 0 1 ) 15358 ( -1 0 0 ) 15359 15360 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 15361 ( 0.0000000 0.0000000 1.0000000 ) 15362 ( 0.0000000 -1.0000000 0.0000000 ) 15363 15364 15365 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 15366 15367 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 15368 ( 1 -1 0 ) ( 0.2500000 ) 15369 ( 1 0 0 ) ( 0.2500000 ) 15370 15371 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 15372 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15373 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15374 15375 15376 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 15377 15378 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 15379 ( 0 0 -1 ) ( 0.2500000 ) 15380 ( -1 0 0 ) ( 0.2500000 ) 15381 15382 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 15383 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15384 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15385 15386 15387 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 15388 15389 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 15390 ( 0 0 1 ) ( 0.2500000 ) 15391 ( 0 -1 1 ) ( 0.2500000 ) 15392 15393 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 15394 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15395 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15396 15397 15398 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 15399 15400 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 15401 ( -1 1 0 ) ( 0.2500000 ) 15402 ( 0 1 -1 ) ( 0.2500000 ) 15403 15404 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 15405 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15406 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15407 15408 15409 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 15410 15411 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 15412 ( 0 -1 1 ) ( 0.2500000 ) 15413 ( -1 0 1 ) ( 0.2500000 ) 15414 15415 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 15416 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15417 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 15418 15419 15420 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 15421 15422 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 15423 ( 1 0 0 ) ( 0.2500000 ) 15424 ( 1 0 -1 ) ( 0.2500000 ) 15425 15426 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 15427 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15428 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 15429 15430 15431 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 15432 15433 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 15434 ( -1 0 0 ) ( 0.2500000 ) 15435 ( 0 -1 0 ) ( 0.2500000 ) 15436 15437 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 15438 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15439 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 15440 15441 15442 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 15443 15444 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 15445 ( 0 1 -1 ) ( 0.2500000 ) 15446 ( 0 1 0 ) ( 0.2500000 ) 15447 15448 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 15449 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15450 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 15451 15452 iq, i, isym, nog, non_symmorphic 15453 10 1 17 T F 15454 10 2 30 T F 15455 10 3 33 T T 15456 10 4 43 T T 15457 Frequencies of the matrix for the first q in the star (cm^{-1}) 15458 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 15459 Frequencies of the matrix for the first q in the star (meV) 15460 90.71741 122.54156 122.99190 134.84881 139.28058 154.85273 15461 0.0000000000 0.0000000000 15462 0.0000000000 0.0000000000 15463 0.0000000000 0.0000000000 15464 0.0000000000 0.0000000000 15465 0.0000000000 0.0000000000 15466 0.0000000000 0.0000000000 15467 0.0000000000 0.0000000000 15468 0.0000000000 0.0000000000 15469 0.0000000000 0.0000000000 15470 0.0000000000 0.0000000000 15471 0.0000000000 0.0000000000 15472 0.0000000000 0.0000000000 15473 0.0000000000 0.0000000000 15474 0.0000000000 0.0000000000 15475 0.0000000000 0.0000000000 15476 0.0000000000 0.0000000000 15477 0.0000000000 0.0000000000 15478 0.0000000000 0.0000000000 15479 0.0000000000 0.0000000000 15480 0.0000000000 0.0000000000 15481 0.0000000000 0.0000000000 15482 0.0000000000 0.0000000000 15483 0.0000000000 0.0000000000 15484 0.0000000000 0.0000000000 15485 0.0000000000 0.0000000000 15486 0.0000000000 0.0000000000 15487 0.0000000000 0.0000000000 15488 0.0000000000 0.0000000000 15489 0.0000000000 0.0000000000 15490 0.0000000000 0.0000000000 15491 0.0000000000 0.0000000000 15492 0.0000000000 0.0000000000 15493 0.0000000000 0.0000000000 15494 0.0000000000 0.0000000000 15495 0.0000000000 0.0000000000 15496 0.0000000000 0.0000000000 15497 Frequencies of the matrix for the current q in the star (cm^{-1}) 15498 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 15499 q( 26 ) = ( 0.0000000 0.6666667 -0.6666667 ) 15500 s frac. trans. 15501 15502 isym = 1 identity 15503 15504 cryst. s( 1) = ( 1 0 0 ) 15505 ( 0 1 0 ) 15506 ( 0 0 1 ) 15507 15508 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 15509 ( 0.0000000 1.0000000 0.0000000 ) 15510 ( 0.0000000 0.0000000 1.0000000 ) 15511 15512 15513 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 15514 15515 cryst. s( 2) = ( -1 0 0 ) 15516 ( -1 1 0 ) 15517 ( -1 0 1 ) 15518 15519 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 15520 ( 0.0000000 1.0000000 0.0000000 ) 15521 ( 1.0000000 0.0000000 0.0000000 ) 15522 15523 15524 isym = 3 180 deg rotation - cart. axis [1,0,1] 15525 15526 cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 ) 15527 ( 0 0 -1 ) ( 0.2500000 ) 15528 ( 0 -1 0 ) ( 0.2500000 ) 15529 15530 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 15531 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 15532 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15533 15534 15535 isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 15536 15537 cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 ) 15538 ( 1 0 -1 ) ( 0.2500000 ) 15539 ( 1 -1 0 ) ( 0.2500000 ) 15540 15541 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15542 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 15543 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15544 15545 15546 isym = 5 90 deg rotation - cart. axis [0,1,0] 15547 15548 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 15549 ( -1 1 0 ) ( 0.2500000 ) 15550 ( 0 1 0 ) ( 0.2500000 ) 15551 15552 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 15553 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 15554 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15555 15556 15557 isym = 6 180 deg rotation - cart. axis [0,1,0] 15558 15559 cryst. s( 6) = ( -1 0 0 ) 15560 ( -1 0 1 ) 15561 ( -1 1 0 ) 15562 15563 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 15564 ( 0.0000000 1.0000000 0.0000000 ) 15565 ( 0.0000000 0.0000000 -1.0000000 ) 15566 15567 15568 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 15569 15570 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 15571 ( -1 0 1 ) ( 0.2500000 ) 15572 ( 0 0 1 ) ( 0.2500000 ) 15573 15574 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15575 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 15576 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15577 15578 15579 isym = 8 90 deg rotation - cart. axis [0,-1,0] 15580 15581 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 15582 ( 0 0 1 ) ( 0.2500000 ) 15583 ( -1 0 1 ) ( 0.2500000 ) 15584 15585 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 15586 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 15587 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15588 15589 15590 isym = 9 120 deg rotation - cart. axis [1,-1,1] 15591 15592 cryst. s( 9) = ( 0 -1 0 ) 15593 ( 1 -1 0 ) 15594 ( 0 -1 1 ) 15595 15596 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 15597 ( 0.0000000 0.0000000 -1.0000000 ) 15598 ( 1.0000000 0.0000000 0.0000000 ) 15599 15600 15601 isym = 10 180 deg rotation - cart. axis [-1,0,1] 15602 15603 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 15604 ( 1 -1 0 ) ( 0.2500000 ) 15605 ( 1 0 -1 ) ( 0.2500000 ) 15606 15607 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 15608 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 15609 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15610 15611 15612 isym = 11 inv. 180 deg rotation - cart. axis [1,0,0] 15613 15614 cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) 15615 ( 0 1 0 ) ( 0.2500000 ) 15616 ( -1 1 0 ) ( 0.2500000 ) 15617 15618 cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15619 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 15620 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15621 15622 15623 isym = 12 inv. 180 deg rotation - cart. axis [1,0,1] 15624 15625 cryst. s(12) = ( 1 0 0 ) 15626 ( 0 0 1 ) 15627 ( 0 1 0 ) 15628 15629 cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) 15630 ( 0.0000000 1.0000000 0.0000000 ) 15631 ( -1.0000000 0.0000000 0.0000000 ) 15632 15633 15634 isym = 13 180 deg rotation - cart. axis [0,1,1] 15635 15636 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 15637 ( 0 1 0 ) ( 0.2500000 ) 15638 ( 0 1 -1 ) ( 0.2500000 ) 15639 15640 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15641 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15642 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 15643 15644 15645 isym = 14 180 deg rotation - cart. axis [0,1,-1] 15646 15647 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 15648 ( 0 -1 0 ) ( 0.2500000 ) 15649 ( -1 0 0 ) ( 0.2500000 ) 15650 15651 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15652 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15653 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 15654 15655 15656 isym = 15 90 deg rotation - cart. axis [-1,0,0] 15657 15658 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 15659 ( -1 0 1 ) ( 0.2500000 ) 15660 ( 0 -1 1 ) ( 0.2500000 ) 15661 15662 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15663 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15664 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 15665 15666 15667 isym = 16 90 deg rotation - cart. axis [1,0,0] 15668 15669 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 15670 ( 1 0 -1 ) ( 0.2500000 ) 15671 ( 1 0 0 ) ( 0.2500000 ) 15672 15673 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15674 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15675 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 15676 15677 15678 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 15679 15680 cryst. s(17) = ( -1 0 1 ) 15681 ( -1 1 0 ) 15682 ( -1 0 0 ) 15683 15684 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 15685 ( 0.0000000 0.0000000 1.0000000 ) 15686 ( 1.0000000 0.0000000 0.0000000 ) 15687 15688 15689 isym = 18 120 deg rotation - cart. axis [-1,1,1] 15690 15691 cryst. s(18) = ( 0 1 0 ) 15692 ( 0 0 1 ) 15693 ( 1 0 0 ) 15694 15695 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 15696 ( 0.0000000 0.0000000 1.0000000 ) 15697 ( -1.0000000 0.0000000 0.0000000 ) 15698 15699 15700 isym = 19 120 deg rotation - cart. axis [1,1,-1] 15701 15702 cryst. s(19) = ( 1 0 -1 ) 15703 ( 0 0 -1 ) 15704 ( 0 1 -1 ) 15705 15706 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 15707 ( 0.0000000 0.0000000 -1.0000000 ) 15708 ( -1.0000000 0.0000000 0.0000000 ) 15709 15710 15711 isym = 20 180 deg rotation - cart. axis [0,0,1] 15712 15713 cryst. s(20) = ( 0 1 -1 ) 15714 ( 1 0 -1 ) 15715 ( 0 0 -1 ) 15716 15717 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 15718 ( 0.0000000 -1.0000000 0.0000000 ) 15719 ( 0.0000000 0.0000000 1.0000000 ) 15720 15721 15722 isym = 21 120 deg rotation - cart. axis [1,1,1] 15723 15724 cryst. s(21) = ( 0 0 -1 ) 15725 ( 0 1 -1 ) 15726 ( 1 0 -1 ) 15727 15728 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 15729 ( 1.0000000 0.0000000 0.0000000 ) 15730 ( 0.0000000 1.0000000 0.0000000 ) 15731 15732 15733 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 15734 15735 cryst. s(22) = ( 1 -1 0 ) 15736 ( 0 -1 0 ) 15737 ( 0 -1 1 ) 15738 15739 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 15740 ( 0.0000000 0.0000000 -1.0000000 ) 15741 ( 0.0000000 -1.0000000 0.0000000 ) 15742 15743 15744 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 15745 15746 cryst. s(23) = ( 0 0 1 ) 15747 ( 1 0 0 ) 15748 ( 0 1 0 ) 15749 15750 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 15751 ( -1.0000000 0.0000000 0.0000000 ) 15752 ( 0.0000000 1.0000000 0.0000000 ) 15753 15754 15755 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 15756 15757 cryst. s(24) = ( 1 -1 0 ) 15758 ( 0 -1 1 ) 15759 ( 0 -1 0 ) 15760 15761 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 15762 ( 1.0000000 0.0000000 0.0000000 ) 15763 ( 0.0000000 -1.0000000 0.0000000 ) 15764 15765 15766 isym = 25 inversion 15767 15768 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 15769 ( 0 -1 0 ) ( 0.2500000 ) 15770 ( 0 0 -1 ) ( 0.2500000 ) 15771 15772 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 15773 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 15774 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15775 15776 15777 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 15778 15779 cryst. s(26) = ( -1 1 0 ) 15780 ( -1 0 0 ) 15781 ( -1 0 1 ) 15782 15783 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 15784 ( -1.0000000 0.0000000 0.0000000 ) 15785 ( 0.0000000 -1.0000000 0.0000000 ) 15786 15787 15788 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 15789 15790 cryst. s(27) = ( 0 1 0 ) 15791 ( 1 0 0 ) 15792 ( 0 0 1 ) 15793 15794 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 15795 ( -1.0000000 0.0000000 0.0000000 ) 15796 ( 0.0000000 0.0000000 1.0000000 ) 15797 15798 15799 isym = 28 90 deg rotation - cart. axis [0,0,-1] 15800 15801 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 15802 ( 0 1 -1 ) ( 0.2500000 ) 15803 ( -1 1 0 ) ( 0.2500000 ) 15804 15805 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 15806 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15807 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15808 15809 15810 isym = 29 180 deg rotation - cart. axis [1,0,0] 15811 15812 cryst. s(29) = ( 0 -1 1 ) 15813 ( 0 -1 0 ) 15814 ( 1 -1 0 ) 15815 15816 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 15817 ( 0.0000000 -1.0000000 0.0000000 ) 15818 ( 0.0000000 0.0000000 -1.0000000 ) 15819 15820 15821 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 15822 15823 cryst. s(30) = ( 1 0 -1 ) 15824 ( 0 1 -1 ) 15825 ( 0 0 -1 ) 15826 15827 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 15828 ( 1.0000000 0.0000000 0.0000000 ) 15829 ( 0.0000000 0.0000000 1.0000000 ) 15830 15831 15832 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 15833 15834 cryst. s(31) = ( 0 -1 0 ) 15835 ( 0 -1 1 ) 15836 ( 1 -1 0 ) 15837 15838 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 15839 ( 1.0000000 0.0000000 0.0000000 ) 15840 ( 0.0000000 0.0000000 -1.0000000 ) 15841 15842 15843 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 15844 15845 cryst. s(32) = ( -1 0 1 ) 15846 ( -1 0 0 ) 15847 ( -1 1 0 ) 15848 15849 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 15850 ( -1.0000000 0.0000000 0.0000000 ) 15851 ( 0.0000000 0.0000000 -1.0000000 ) 15852 15853 15854 isym = 33 90 deg rotation - cart. axis [0,0,1] 15855 15856 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 15857 ( 1 0 0 ) ( 0.2500000 ) 15858 ( 1 -1 0 ) ( 0.2500000 ) 15859 15860 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 15861 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15862 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15863 15864 15865 isym = 34 180 deg rotation - cart. axis [1,1,0] 15866 15867 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 15868 ( -1 0 0 ) ( 0.2500000 ) 15869 ( 0 0 -1 ) ( 0.2500000 ) 15870 15871 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 15872 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15873 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15874 15875 15876 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 15877 15878 cryst. s(35) = ( 0 -1 1 ) 15879 ( 1 -1 0 ) 15880 ( 0 -1 0 ) 15881 15882 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 15883 ( 0.0000000 -1.0000000 0.0000000 ) 15884 ( 1.0000000 0.0000000 0.0000000 ) 15885 15886 15887 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 15888 15889 cryst. s(36) = ( 0 1 -1 ) 15890 ( 0 0 -1 ) 15891 ( 1 0 -1 ) 15892 15893 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 15894 ( 0.0000000 -1.0000000 0.0000000 ) 15895 ( -1.0000000 0.0000000 0.0000000 ) 15896 15897 15898 isym = 37 180 deg rotation - cart. axis [1,-1,0] 15899 15900 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 15901 ( 0 -1 1 ) ( 0.2500000 ) 15902 ( 0 0 1 ) ( 0.2500000 ) 15903 15904 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 15905 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15906 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15907 15908 15909 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 15910 15911 cryst. s(38) = ( 0 0 1 ) 15912 ( 0 1 0 ) 15913 ( 1 0 0 ) 15914 15915 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 15916 ( 0.0000000 0.0000000 1.0000000 ) 15917 ( 0.0000000 1.0000000 0.0000000 ) 15918 15919 15920 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 15921 15922 cryst. s(39) = ( 0 0 -1 ) 15923 ( 1 0 -1 ) 15924 ( 0 1 -1 ) 15925 15926 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 15927 ( 0.0000000 0.0000000 -1.0000000 ) 15928 ( 0.0000000 1.0000000 0.0000000 ) 15929 15930 15931 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 15932 15933 cryst. s(40) = ( -1 1 0 ) 15934 ( -1 0 1 ) 15935 ( -1 0 0 ) 15936 15937 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 15938 ( 0.0000000 0.0000000 1.0000000 ) 15939 ( 0.0000000 -1.0000000 0.0000000 ) 15940 15941 15942 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 15943 15944 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 15945 ( 1 -1 0 ) ( 0.2500000 ) 15946 ( 1 0 0 ) ( 0.2500000 ) 15947 15948 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 15949 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15950 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15951 15952 15953 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 15954 15955 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 15956 ( 0 0 -1 ) ( 0.2500000 ) 15957 ( -1 0 0 ) ( 0.2500000 ) 15958 15959 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 15960 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 15961 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15962 15963 15964 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 15965 15966 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 15967 ( 0 0 1 ) ( 0.2500000 ) 15968 ( 0 -1 1 ) ( 0.2500000 ) 15969 15970 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 15971 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15972 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15973 15974 15975 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 15976 15977 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 15978 ( -1 1 0 ) ( 0.2500000 ) 15979 ( 0 1 -1 ) ( 0.2500000 ) 15980 15981 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 15982 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 15983 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15984 15985 15986 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 15987 15988 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 15989 ( 0 -1 1 ) ( 0.2500000 ) 15990 ( -1 0 1 ) ( 0.2500000 ) 15991 15992 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 15993 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 15994 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 15995 15996 15997 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 15998 15999 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 16000 ( 1 0 0 ) ( 0.2500000 ) 16001 ( 1 0 -1 ) ( 0.2500000 ) 16002 16003 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 16004 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16005 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 16006 16007 16008 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 16009 16010 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 16011 ( -1 0 0 ) ( 0.2500000 ) 16012 ( 0 -1 0 ) ( 0.2500000 ) 16013 16014 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 16015 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16016 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 16017 16018 16019 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 16020 16021 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 16022 ( 0 1 -1 ) ( 0.2500000 ) 16023 ( 0 1 0 ) ( 0.2500000 ) 16024 16025 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 16026 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16027 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 16028 16029 iq, i, isym, nog, non_symmorphic 16030 11 1 18 T F 16031 11 2 31 T F 16032 11 3 34 T T 16033 11 4 44 T T 16034 Frequencies of the matrix for the first q in the star (cm^{-1}) 16035 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 16036 Frequencies of the matrix for the first q in the star (meV) 16037 90.71741 122.54156 122.99190 134.84881 139.28058 154.85273 16038 0.0000000000 0.0000000000 16039 0.0000000000 0.0000000000 16040 0.0000000000 0.0000000000 16041 -0.0000000000 0.0000000000 16042 -0.0000000000 0.0000000000 16043 0.0000000000 0.0000000000 16044 0.0000000000 0.0000000000 16045 0.0000000000 0.0000000000 16046 0.0000000000 0.0000000000 16047 -0.0000000000 0.0000000000 16048 0.0000000000 -0.0000000000 16049 0.0000000000 0.0000000000 16050 0.0000000000 0.0000000000 16051 0.0000000000 0.0000000000 16052 0.0000000000 0.0000000000 16053 0.0000000000 0.0000000000 16054 0.0000000000 0.0000000000 16055 0.0000000000 -0.0000000000 16056 -0.0000000000 -0.0000000000 16057 -0.0000000000 0.0000000000 16058 0.0000000000 0.0000000000 16059 0.0000000000 0.0000000000 16060 -0.0000000000 0.0000000000 16061 0.0000000000 -0.0000000000 16062 -0.0000000000 0.0000000000 16063 0.0000000000 0.0000000000 16064 0.0000000000 -0.0000000000 16065 0.0000000000 -0.0000000000 16066 0.0000000000 0.0000000000 16067 0.0000000000 -0.0000000000 16068 0.0000000000 0.0000000000 16069 0.0000000000 -0.0000000000 16070 0.0000000000 0.0000000000 16071 -0.0000000000 0.0000000000 16072 0.0000000000 -0.0000000000 16073 0.0000000000 0.0000000000 16074 Frequencies of the matrix for the current q in the star (cm^{-1}) 16075 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 16076 q( 27 ) = ( -0.0000000 -0.6666667 -0.6666667 ) 16077 s frac. trans. 16078 16079 isym = 1 identity 16080 16081 cryst. s( 1) = ( 1 0 0 ) 16082 ( 0 1 0 ) 16083 ( 0 0 1 ) 16084 16085 cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) 16086 ( 0.0000000 1.0000000 0.0000000 ) 16087 ( 0.0000000 0.0000000 1.0000000 ) 16088 16089 16090 isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1] 16091 16092 cryst. s( 2) = ( -1 0 0 ) 16093 ( -1 1 0 ) 16094 ( -1 0 1 ) 16095 16096 cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 ) 16097 ( 0.0000000 1.0000000 0.0000000 ) 16098 ( 1.0000000 0.0000000 0.0000000 ) 16099 16100 16101 isym = 3 180 deg rotation - cart. axis [1,0,1] 16102 16103 cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 ) 16104 ( 0 0 -1 ) ( 0.2500000 ) 16105 ( 0 -1 0 ) ( 0.2500000 ) 16106 16107 cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 16108 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 16109 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16110 16111 16112 isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 16113 16114 cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 ) 16115 ( 1 0 -1 ) ( 0.2500000 ) 16116 ( 1 -1 0 ) ( 0.2500000 ) 16117 16118 cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 16119 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 16120 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 16121 16122 16123 isym = 5 90 deg rotation - cart. axis [0,1,0] 16124 16125 cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 ) 16126 ( -1 1 0 ) ( 0.2500000 ) 16127 ( 0 1 0 ) ( 0.2500000 ) 16128 16129 cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 16130 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 16131 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16132 16133 16134 isym = 6 180 deg rotation - cart. axis [0,1,0] 16135 16136 cryst. s( 6) = ( -1 0 0 ) 16137 ( -1 0 1 ) 16138 ( -1 1 0 ) 16139 16140 cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) 16141 ( 0.0000000 1.0000000 0.0000000 ) 16142 ( 0.0000000 0.0000000 -1.0000000 ) 16143 16144 16145 isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 16146 16147 cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 ) 16148 ( -1 0 1 ) ( 0.2500000 ) 16149 ( 0 0 1 ) ( 0.2500000 ) 16150 16151 cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 16152 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 16153 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 16154 16155 16156 isym = 8 90 deg rotation - cart. axis [0,-1,0] 16157 16158 cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 ) 16159 ( 0 0 1 ) ( 0.2500000 ) 16160 ( -1 0 1 ) ( 0.2500000 ) 16161 16162 cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 16163 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 16164 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16165 16166 16167 isym = 9 120 deg rotation - cart. axis [1,-1,1] 16168 16169 cryst. s( 9) = ( 0 -1 0 ) 16170 ( 1 -1 0 ) 16171 ( 0 -1 1 ) 16172 16173 cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 ) 16174 ( 0.0000000 0.0000000 -1.0000000 ) 16175 ( 1.0000000 0.0000000 0.0000000 ) 16176 16177 16178 isym = 10 180 deg rotation - cart. axis [-1,0,1] 16179 16180 cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) 16181 ( 1 -1 0 ) ( 0.2500000 ) 16182 ( 1 0 -1 ) ( 0.2500000 ) 16183 16184 cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 16185 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 16186 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16187 16188 16189 isym = 11 inv. 180 deg rotation - cart. axis [1,0,0] 16190 16191 cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) 16192 ( 0 1 0 ) ( 0.2500000 ) 16193 ( -1 1 0 ) ( 0.2500000 ) 16194 16195 cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 16196 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 16197 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 16198 16199 16200 isym = 12 inv. 180 deg rotation - cart. axis [1,0,1] 16201 16202 cryst. s(12) = ( 1 0 0 ) 16203 ( 0 0 1 ) 16204 ( 0 1 0 ) 16205 16206 cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) 16207 ( 0.0000000 1.0000000 0.0000000 ) 16208 ( -1.0000000 0.0000000 0.0000000 ) 16209 16210 16211 isym = 13 180 deg rotation - cart. axis [0,1,1] 16212 16213 cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) 16214 ( 0 1 0 ) ( 0.2500000 ) 16215 ( 0 1 -1 ) ( 0.2500000 ) 16216 16217 cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 16218 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 16219 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 16220 16221 16222 isym = 14 180 deg rotation - cart. axis [0,1,-1] 16223 16224 cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) 16225 ( 0 -1 0 ) ( 0.2500000 ) 16226 ( -1 0 0 ) ( 0.2500000 ) 16227 16228 cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 16229 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 16230 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 16231 16232 16233 isym = 15 90 deg rotation - cart. axis [-1,0,0] 16234 16235 cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) 16236 ( -1 0 1 ) ( 0.2500000 ) 16237 ( 0 -1 1 ) ( 0.2500000 ) 16238 16239 cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 16240 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 16241 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 16242 16243 16244 isym = 16 90 deg rotation - cart. axis [1,0,0] 16245 16246 cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) 16247 ( 1 0 -1 ) ( 0.2500000 ) 16248 ( 1 0 0 ) ( 0.2500000 ) 16249 16250 cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 16251 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 16252 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 16253 16254 16255 isym = 17 120 deg rotation - cart. axis [-1,-1,-1] 16256 16257 cryst. s(17) = ( -1 0 1 ) 16258 ( -1 1 0 ) 16259 ( -1 0 0 ) 16260 16261 cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) 16262 ( 0.0000000 0.0000000 1.0000000 ) 16263 ( 1.0000000 0.0000000 0.0000000 ) 16264 16265 16266 isym = 18 120 deg rotation - cart. axis [-1,1,1] 16267 16268 cryst. s(18) = ( 0 1 0 ) 16269 ( 0 0 1 ) 16270 ( 1 0 0 ) 16271 16272 cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) 16273 ( 0.0000000 0.0000000 1.0000000 ) 16274 ( -1.0000000 0.0000000 0.0000000 ) 16275 16276 16277 isym = 19 120 deg rotation - cart. axis [1,1,-1] 16278 16279 cryst. s(19) = ( 1 0 -1 ) 16280 ( 0 0 -1 ) 16281 ( 0 1 -1 ) 16282 16283 cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) 16284 ( 0.0000000 0.0000000 -1.0000000 ) 16285 ( -1.0000000 0.0000000 0.0000000 ) 16286 16287 16288 isym = 20 180 deg rotation - cart. axis [0,0,1] 16289 16290 cryst. s(20) = ( 0 1 -1 ) 16291 ( 1 0 -1 ) 16292 ( 0 0 -1 ) 16293 16294 cart. s(20) = ( -1.0000000 0.0000000 0.0000000 ) 16295 ( 0.0000000 -1.0000000 0.0000000 ) 16296 ( 0.0000000 0.0000000 1.0000000 ) 16297 16298 16299 isym = 21 120 deg rotation - cart. axis [1,1,1] 16300 16301 cryst. s(21) = ( 0 0 -1 ) 16302 ( 0 1 -1 ) 16303 ( 1 0 -1 ) 16304 16305 cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) 16306 ( 1.0000000 0.0000000 0.0000000 ) 16307 ( 0.0000000 1.0000000 0.0000000 ) 16308 16309 16310 isym = 22 inv. 180 deg rotation - cart. axis [0,1,1] 16311 16312 cryst. s(22) = ( 1 -1 0 ) 16313 ( 0 -1 0 ) 16314 ( 0 -1 1 ) 16315 16316 cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) 16317 ( 0.0000000 0.0000000 -1.0000000 ) 16318 ( 0.0000000 -1.0000000 0.0000000 ) 16319 16320 16321 isym = 23 120 deg rotation - cart. axis [1,-1,-1] 16322 16323 cryst. s(23) = ( 0 0 1 ) 16324 ( 1 0 0 ) 16325 ( 0 1 0 ) 16326 16327 cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) 16328 ( -1.0000000 0.0000000 0.0000000 ) 16329 ( 0.0000000 1.0000000 0.0000000 ) 16330 16331 16332 isym = 24 120 deg rotation - cart. axis [-1,-1,1] 16333 16334 cryst. s(24) = ( 1 -1 0 ) 16335 ( 0 -1 1 ) 16336 ( 0 -1 0 ) 16337 16338 cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) 16339 ( 1.0000000 0.0000000 0.0000000 ) 16340 ( 0.0000000 -1.0000000 0.0000000 ) 16341 16342 16343 isym = 25 inversion 16344 16345 cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) 16346 ( 0 -1 0 ) ( 0.2500000 ) 16347 ( 0 0 -1 ) ( 0.2500000 ) 16348 16349 cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) 16350 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 16351 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 16352 16353 16354 isym = 26 120 deg rotation - cart. axis [-1,1,-1] 16355 16356 cryst. s(26) = ( -1 1 0 ) 16357 ( -1 0 0 ) 16358 ( -1 0 1 ) 16359 16360 cart. s(26) = ( 0.0000000 0.0000000 1.0000000 ) 16361 ( -1.0000000 0.0000000 0.0000000 ) 16362 ( 0.0000000 -1.0000000 0.0000000 ) 16363 16364 16365 isym = 27 inv. 180 deg rotation - cart. axis [1,1,0] 16366 16367 cryst. s(27) = ( 0 1 0 ) 16368 ( 1 0 0 ) 16369 ( 0 0 1 ) 16370 16371 cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 ) 16372 ( -1.0000000 0.0000000 0.0000000 ) 16373 ( 0.0000000 0.0000000 1.0000000 ) 16374 16375 16376 isym = 28 90 deg rotation - cart. axis [0,0,-1] 16377 16378 cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 ) 16379 ( 0 1 -1 ) ( 0.2500000 ) 16380 ( -1 1 0 ) ( 0.2500000 ) 16381 16382 cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 16383 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16384 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 16385 16386 16387 isym = 29 180 deg rotation - cart. axis [1,0,0] 16388 16389 cryst. s(29) = ( 0 -1 1 ) 16390 ( 0 -1 0 ) 16391 ( 1 -1 0 ) 16392 16393 cart. s(29) = ( 1.0000000 0.0000000 0.0000000 ) 16394 ( 0.0000000 -1.0000000 0.0000000 ) 16395 ( 0.0000000 0.0000000 -1.0000000 ) 16396 16397 16398 isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] 16399 16400 cryst. s(30) = ( 1 0 -1 ) 16401 ( 0 1 -1 ) 16402 ( 0 0 -1 ) 16403 16404 cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) 16405 ( 1.0000000 0.0000000 0.0000000 ) 16406 ( 0.0000000 0.0000000 1.0000000 ) 16407 16408 16409 isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] 16410 16411 cryst. s(31) = ( 0 -1 0 ) 16412 ( 0 -1 1 ) 16413 ( 1 -1 0 ) 16414 16415 cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) 16416 ( 1.0000000 0.0000000 0.0000000 ) 16417 ( 0.0000000 0.0000000 -1.0000000 ) 16418 16419 16420 isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] 16421 16422 cryst. s(32) = ( -1 0 1 ) 16423 ( -1 0 0 ) 16424 ( -1 1 0 ) 16425 16426 cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) 16427 ( -1.0000000 0.0000000 0.0000000 ) 16428 ( 0.0000000 0.0000000 -1.0000000 ) 16429 16430 16431 isym = 33 90 deg rotation - cart. axis [0,0,1] 16432 16433 cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 ) 16434 ( 1 0 0 ) ( 0.2500000 ) 16435 ( 1 -1 0 ) ( 0.2500000 ) 16436 16437 cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 16438 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16439 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 16440 16441 16442 isym = 34 180 deg rotation - cart. axis [1,1,0] 16443 16444 cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 ) 16445 ( -1 0 0 ) ( 0.2500000 ) 16446 ( 0 0 -1 ) ( 0.2500000 ) 16447 16448 cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 16449 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16450 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 16451 16452 16453 isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] 16454 16455 cryst. s(35) = ( 0 -1 1 ) 16456 ( 1 -1 0 ) 16457 ( 0 -1 0 ) 16458 16459 cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) 16460 ( 0.0000000 -1.0000000 0.0000000 ) 16461 ( 1.0000000 0.0000000 0.0000000 ) 16462 16463 16464 isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] 16465 16466 cryst. s(36) = ( 0 1 -1 ) 16467 ( 0 0 -1 ) 16468 ( 1 0 -1 ) 16469 16470 cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) 16471 ( 0.0000000 -1.0000000 0.0000000 ) 16472 ( -1.0000000 0.0000000 0.0000000 ) 16473 16474 16475 isym = 37 180 deg rotation - cart. axis [1,-1,0] 16476 16477 cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 ) 16478 ( 0 -1 1 ) ( 0.2500000 ) 16479 ( 0 0 1 ) ( 0.2500000 ) 16480 16481 cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 16482 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16483 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 16484 16485 16486 isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] 16487 16488 cryst. s(38) = ( 0 0 1 ) 16489 ( 0 1 0 ) 16490 ( 1 0 0 ) 16491 16492 cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) 16493 ( 0.0000000 0.0000000 1.0000000 ) 16494 ( 0.0000000 1.0000000 0.0000000 ) 16495 16496 16497 isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] 16498 16499 cryst. s(39) = ( 0 0 -1 ) 16500 ( 1 0 -1 ) 16501 ( 0 1 -1 ) 16502 16503 cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) 16504 ( 0.0000000 0.0000000 -1.0000000 ) 16505 ( 0.0000000 1.0000000 0.0000000 ) 16506 16507 16508 isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] 16509 16510 cryst. s(40) = ( -1 1 0 ) 16511 ( -1 0 1 ) 16512 ( -1 0 0 ) 16513 16514 cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) 16515 ( 0.0000000 0.0000000 1.0000000 ) 16516 ( 0.0000000 -1.0000000 0.0000000 ) 16517 16518 16519 isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] 16520 16521 cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) 16522 ( 1 -1 0 ) ( 0.2500000 ) 16523 ( 1 0 0 ) ( 0.2500000 ) 16524 16525 cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 16526 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 16527 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16528 16529 16530 isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] 16531 16532 cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) 16533 ( 0 0 -1 ) ( 0.2500000 ) 16534 ( -1 0 0 ) ( 0.2500000 ) 16535 16536 cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 16537 ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) 16538 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16539 16540 16541 isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] 16542 16543 cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) 16544 ( 0 0 1 ) ( 0.2500000 ) 16545 ( 0 -1 1 ) ( 0.2500000 ) 16546 16547 cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) 16548 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 16549 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16550 16551 16552 isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] 16553 16554 cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) 16555 ( -1 1 0 ) ( 0.2500000 ) 16556 ( 0 1 -1 ) ( 0.2500000 ) 16557 16558 cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) 16559 ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) 16560 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16561 16562 16563 isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] 16564 16565 cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) 16566 ( 0 -1 1 ) ( 0.2500000 ) 16567 ( -1 0 1 ) ( 0.2500000 ) 16568 16569 cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 16570 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16571 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 16572 16573 16574 isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] 16575 16576 cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) 16577 ( 1 0 0 ) ( 0.2500000 ) 16578 ( 1 0 -1 ) ( 0.2500000 ) 16579 16580 cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) 16581 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16582 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 16583 16584 16585 isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] 16586 16587 cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) 16588 ( -1 0 0 ) ( 0.2500000 ) 16589 ( 0 -1 0 ) ( 0.2500000 ) 16590 16591 cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 16592 ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16593 ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) 16594 16595 16596 isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] 16597 16598 cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) 16599 ( 0 1 -1 ) ( 0.2500000 ) 16600 ( 0 1 0 ) ( 0.2500000 ) 16601 16602 cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) 16603 ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) 16604 ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) 16605 16606 iq, i, isym, nog, non_symmorphic 16607 12 1 19 T F 16608 12 2 32 T F 16609 12 3 37 T T 16610 12 4 41 T T 16611 Frequencies of the matrix for the first q in the star (cm^{-1}) 16612 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 16613 Frequencies of the matrix for the first q in the star (meV) 16614 90.71741 122.54156 122.99190 134.84881 139.28058 154.85273 16615 0.0000000000 0.0000000000 16616 0.0000000000 0.0000000000 16617 0.0000000000 0.0000000000 16618 0.0000000000 -0.0000000000 16619 -0.0000000000 0.0000000000 16620 -0.0000000000 0.0000000000 16621 0.0000000000 0.0000000000 16622 0.0000000000 0.0000000000 16623 0.0000000000 0.0000000000 16624 -0.0000000000 0.0000000000 16625 0.0000000000 -0.0000000000 16626 -0.0000000000 0.0000000000 16627 0.0000000000 0.0000000000 16628 0.0000000000 0.0000000000 16629 0.0000000000 0.0000000000 16630 -0.0000000000 0.0000000000 16631 -0.0000000000 0.0000000000 16632 0.0000000000 -0.0000000000 16633 0.0000000000 0.0000000000 16634 -0.0000000000 0.0000000000 16635 -0.0000000000 0.0000000000 16636 0.0000000000 0.0000000000 16637 0.0000000000 -0.0000000000 16638 0.0000000000 -0.0000000000 16639 -0.0000000000 0.0000000000 16640 0.0000000000 0.0000000000 16641 -0.0000000000 0.0000000000 16642 0.0000000000 0.0000000000 16643 -0.0000000000 0.0000000000 16644 -0.0000000000 -0.0000000000 16645 -0.0000000000 0.0000000000 16646 -0.0000000000 0.0000000000 16647 0.0000000000 0.0000000000 16648 0.0000000000 0.0000000000 16649 -0.0000000000 -0.0000000000 16650 -0.0000000000 0.0000000000 16651 Frequencies of the matrix for the current q in the star (cm^{-1}) 16652 731.68527 988.36437 991.99660 1087.62904 1123.37363 1248.97146 16653 16654 Writing epmatq on .epb files 16655 16656 16657 The .epb files have been correctly written 16658 16659 Use zone-centred Wigner-Seitz cells 16660 Number of WS vectors for electrons 43 16661 Number of WS vectors for phonons 43 16662 Number of WS vectors for electron-phonon 43 16663 Maximum number of cores for efficient parallelization 258 16664 Results may improve by using use_ws == .TRUE. 16665 16666 Bloch2wane: 1 / 27 16667 Bloch2wane: 2 / 27 16668 Bloch2wane: 3 / 27 16669 Bloch2wane: 4 / 27 16670 Bloch2wane: 5 / 27 16671 Bloch2wane: 6 / 27 16672 Bloch2wane: 7 / 27 16673 Bloch2wane: 8 / 27 16674 Bloch2wane: 9 / 27 16675 Bloch2wane: 10 / 27 16676 Bloch2wane: 11 / 27 16677 Bloch2wane: 12 / 27 16678 Bloch2wane: 13 / 27 16679 Bloch2wane: 14 / 27 16680 Bloch2wane: 15 / 27 16681 Bloch2wane: 16 / 27 16682 Bloch2wane: 17 / 27 16683 Bloch2wane: 18 / 27 16684 Bloch2wane: 19 / 27 16685 Bloch2wane: 20 / 27 16686 Bloch2wane: 21 / 27 16687 Bloch2wane: 22 / 27 16688 Bloch2wane: 23 / 27 16689 Bloch2wane: 24 / 27 16690 Bloch2wane: 25 / 27 16691 Bloch2wane: 26 / 27 16692 Bloch2wane: 27 / 27 16693 16694 16695 Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file 16696 16697 =================================================================== 16698 Memory usage: VmHWM = 101Mb 16699 VmPeak = 414Mb 16700 =================================================================== 16701 16702 Using uniform q-mesh: 6 6 6 16703 Size of q point mesh for interpolation: 216 16704 Using uniform k-mesh: 6 6 6 16705 Size of k point mesh for interpolation: 432 16706 Max number of k points per pool: 108 16707 16708 Fermi energy coarse grid = 14.009579 eV 16709 16710 Fermi energy is calculated from the fine k-mesh: Ef = 13.576268 eV 16711 16712 Warning: check if difference with Fermi level fine grid makes sense 16713 16714 =================================================================== 16715 16716 ibndmin = 1 ebndmin = -0.074 16717 ibndmax = 4 ebndmax = 1.021 16718 16719 16720 Number of ep-matrix elements per pool : 5184 ~= 40.50 Kb (@ 8 bytes/ DP) 16721 16722 A selecq.fmt file was found but re-created because selecqread == .FALSE. 16723 Number selected, total 100 100 16724 Number selected, total 200 200 16725 We only need to compute 216 q-points 16726 16727 16728 =================================================================== 16729 Electron (Imaginary) Self-Energy in the Migdal Approximation 16730 =================================================================== 16731 16732 16733 Fermi Surface thickness = 15.000000 eV 16734 16735 Golden Rule strictly enforced with T = 0.025852 eV 16736 Gaussian Broadening: 1.000000 eV, ngauss= 1 16737 16738 Progression iq (fine) = 100/ 216 16739 Progression iq (fine) = 200/ 216 16740 Average over degenerate eigenstates is performed 16741 WARNING: only the eigenstates within the Fermi window are meaningful 16742 16743 ik = 1 coord.: 0.0000000 0.0000000 0.0000000 16744 ------------------------------------------------------------------- 16745 E( 1 )= -21.5330 eV Re[Sigma]= -64.672637 meV Im[Sigma]= 6.811959 meV Z= 0.993360 lam= 0.006685 16746 E( 2 )= 0.3145 eV Re[Sigma]= 144.079299 meV Im[Sigma]= 42.024385 meV Z= 0.982766 lam= 0.017536 16747 E( 3 )= 0.3145 eV Re[Sigma]= 144.079299 meV Im[Sigma]= 42.024385 meV Z= 0.982766 lam= 0.017536 16748 E( 4 )= 0.3145 eV Re[Sigma]= 144.079299 meV Im[Sigma]= 42.024385 meV Z= 0.982766 lam= 0.017536 16749 ------------------------------------------------------------------- 16750 16751 16752 ik = 2 coord.: 0.0000000 0.0000000 0.1666667 16753 ------------------------------------------------------------------- 16754 E( 1 )= -20.7958 eV Re[Sigma]= -65.522689 meV Im[Sigma]= 15.299124 meV Z= 0.997611 lam= 0.002394 16755 E( 2 )= -2.5926 eV Re[Sigma]= 91.317139 meV Im[Sigma]= 184.015205 meV Z= 1.046154 lam= -0.044118 16756 E( 3 )= -0.4527 eV Re[Sigma]= 133.605941 meV Im[Sigma]= 76.854559 meV Z= 1.002107 lam= -0.002102 16757 E( 4 )= -0.4527 eV Re[Sigma]= 133.605941 meV Im[Sigma]= 76.854559 meV Z= 1.002107 lam= -0.002102 16758 ------------------------------------------------------------------- 16759 16760 16761 ik = 3 coord.: 0.0000000 0.0000000 0.3333333 16762 ------------------------------------------------------------------- 16763 E( 1 )= -18.3978 eV Re[Sigma]= -56.337869 meV Im[Sigma]= 40.533366 meV Z= 1.002330 lam= -0.002325 16764 E( 2 )= -9.2191 eV Re[Sigma]= -13.643030 meV Im[Sigma]= 49.627480 meV Z= 0.997292 lam= 0.002716 16765 E( 3 )= -2.0907 eV Re[Sigma]= 96.623401 meV Im[Sigma]= 145.976241 meV Z= 1.021935 lam= -0.021464 16766 E( 4 )= -2.0907 eV Re[Sigma]= 96.623401 meV Im[Sigma]= 145.976241 meV Z= 1.021935 lam= -0.021464 16767 ------------------------------------------------------------------- 16768 16769 16770 ik = 4 coord.: 0.0000000 0.0000000 0.5000000 16771 ------------------------------------------------------------------- 16772 E( 1 )= -15.6077 eV Re[Sigma]= -40.964986 meV Im[Sigma]= 59.572965 meV Z= 1.004764 lam= -0.004742 16773 E( 2 )= -14.0678 eV Re[Sigma]= -10.055349 meV Im[Sigma]= 62.457817 meV Z= 1.003648 lam= -0.003634 16774 E( 3 )= -2.9614 eV Re[Sigma]= 54.147748 meV Im[Sigma]= 173.017380 meV Z= 1.045793 lam= -0.043788 16775 E( 4 )= -2.9614 eV Re[Sigma]= 54.147748 meV Im[Sigma]= 173.017380 meV Z= 1.045793 lam= -0.043788 16776 ------------------------------------------------------------------- 16777 16778 16779 ik = 5 coord.: 0.0000000 0.0000000 0.6666667 16780 ------------------------------------------------------------------- 16781 E( 1 )= -18.3978 eV Re[Sigma]= -56.337759 meV Im[Sigma]= 40.533416 meV Z= 1.002330 lam= -0.002325 16782 E( 2 )= -9.2191 eV Re[Sigma]= -13.643094 meV Im[Sigma]= 49.627494 meV Z= 0.997292 lam= 0.002716 16783 E( 3 )= -2.0907 eV Re[Sigma]= 96.623388 meV Im[Sigma]= 145.976122 meV Z= 1.021935 lam= -0.021464 16784 E( 4 )= -2.0907 eV Re[Sigma]= 96.623388 meV Im[Sigma]= 145.976122 meV Z= 1.021935 lam= -0.021464 16785 ------------------------------------------------------------------- 16786 16787 16788 ik = 6 coord.: 0.0000000 0.0000000 0.8333333 16789 ------------------------------------------------------------------- 16790 E( 1 )= -20.7958 eV Re[Sigma]= -65.522682 meV Im[Sigma]= 15.299173 meV Z= 0.997612 lam= 0.002394 16791 E( 2 )= -2.5926 eV Re[Sigma]= 91.317184 meV Im[Sigma]= 184.015704 meV Z= 1.046154 lam= -0.044118 16792 E( 3 )= -0.4527 eV Re[Sigma]= 133.605881 meV Im[Sigma]= 76.854522 meV Z= 1.002107 lam= -0.002102 16793 E( 4 )= -0.4527 eV Re[Sigma]= 133.605881 meV Im[Sigma]= 76.854522 meV Z= 1.002107 lam= -0.002102 16794 ------------------------------------------------------------------- 16795 16796 16797 ik = 7 coord.: 0.0000000 0.1666667 0.0000000 16798 ------------------------------------------------------------------- 16799 E( 1 )= -20.7958 eV Re[Sigma]= -65.484695 meV Im[Sigma]= 15.407101 meV Z= 0.997690 lam= 0.002315 16800 E( 2 )= -2.5926 eV Re[Sigma]= 90.770629 meV Im[Sigma]= 187.313874 meV Z= 1.047554 lam= -0.045395 16801 E( 3 )= -0.4527 eV Re[Sigma]= 131.286081 meV Im[Sigma]= 74.632109 meV Z= 1.001742 lam= -0.001739 16802 E( 4 )= -0.4527 eV Re[Sigma]= 131.286081 meV Im[Sigma]= 74.632109 meV Z= 1.001742 lam= -0.001739 16803 ------------------------------------------------------------------- 16804 16805 16806 ik = 8 coord.: 0.0000000 0.1666667 0.1666667 16807 ------------------------------------------------------------------- 16808 E( 1 )= -20.5714 eV Re[Sigma]= -65.353689 meV Im[Sigma]= 17.272082 meV Z= 0.996894 lam= 0.003115 16809 E( 2 )= -1.7294 eV Re[Sigma]= 116.918760 meV Im[Sigma]= 132.881514 meV Z= 1.010075 lam= -0.009975 16810 E( 3 )= -1.5590 eV Re[Sigma]= 114.246007 meV Im[Sigma]= 113.309586 meV Z= 1.005604 lam= -0.005573 16811 E( 4 )= -1.5590 eV Re[Sigma]= 114.246007 meV Im[Sigma]= 113.309586 meV Z= 1.005604 lam= -0.005573 16812 ------------------------------------------------------------------- 16813 16814 16815 ik = 9 coord.: 0.0000000 0.1666667 0.3333333 16816 ------------------------------------------------------------------- 16817 E( 1 )= -18.6527 eV Re[Sigma]= -59.005280 meV Im[Sigma]= 43.008523 meV Z= 1.007519 lam= -0.007463 16818 E( 2 )= -6.9063 eV Re[Sigma]= -10.492953 meV Im[Sigma]= 103.624208 meV Z= 1.018621 lam= -0.018280 16819 E( 3 )= -3.2910 eV Re[Sigma]= 46.956906 meV Im[Sigma]= 163.845954 meV Z= 1.034365 lam= -0.033223 16820 E( 4 )= -2.6027 eV Re[Sigma]= 80.524546 meV Im[Sigma]= 170.823624 meV Z= 1.043891 lam= -0.042045 16821 ------------------------------------------------------------------- 16822 16823 16824 ik = 10 coord.: 0.0000000 0.1666667 0.5000000 16825 ------------------------------------------------------------------- 16826 E( 1 )= -15.5565 eV Re[Sigma]= -40.222956 meV Im[Sigma]= 63.285389 meV Z= 1.004601 lam= -0.004580 16827 E( 2 )= -12.4383 eV Re[Sigma]= -11.336958 meV Im[Sigma]= 65.620707 meV Z= 1.008719 lam= -0.008644 16828 E( 3 )= -4.5379 eV Re[Sigma]= 12.103907 meV Im[Sigma]= 135.508104 meV Z= 1.018357 lam= -0.018026 16829 E( 4 )= -3.8929 eV Re[Sigma]= 24.247027 meV Im[Sigma]= 140.527188 meV Z= 1.024754 lam= -0.024156 16830 ------------------------------------------------------------------- 16831 16832 16833 ik = 11 coord.: 0.0000000 0.1666667 0.6666667 16834 ------------------------------------------------------------------- 16835 E( 1 )= -16.6105 eV Re[Sigma]= -54.565184 meV Im[Sigma]= 68.248047 meV Z= 1.015117 lam= -0.014892 16836 E( 2 )= -10.7517 eV Re[Sigma]= -7.255560 meV Im[Sigma]= 57.760481 meV Z= 1.005393 lam= -0.005364 16837 E( 3 )= -5.2472 eV Re[Sigma]= 0.487830 meV Im[Sigma]= 121.320235 meV Z= 1.022859 lam= -0.022348 16838 E( 4 )= -2.6593 eV Re[Sigma]= 70.741115 meV Im[Sigma]= 161.647751 meV Z= 1.042872 lam= -0.041109 16839 ------------------------------------------------------------------- 16840 16841 16842 ik = 12 coord.: 0.0000000 0.1666667 0.8333333 16843 ------------------------------------------------------------------- 16844 E( 1 )= -19.4313 eV Re[Sigma]= -66.083922 meV Im[Sigma]= 34.876436 meV Z= 1.000936 lam= -0.000935 16845 E( 2 )= -5.3692 eV Re[Sigma]= -2.541107 meV Im[Sigma]= 135.932478 meV Z= 1.027848 lam= -0.027093 16846 E( 3 )= -3.4193 eV Re[Sigma]= 47.611958 meV Im[Sigma]= 170.382659 meV Z= 1.033358 lam= -0.032281 16847 E( 4 )= -0.9512 eV Re[Sigma]= 114.502988 meV Im[Sigma]= 85.833981 meV Z= 1.005284 lam= -0.005257 16848 ------------------------------------------------------------------- 16849 16850 16851 ik = 13 coord.: 0.0000000 0.3333333 0.0000000 16852 ------------------------------------------------------------------- 16853 E( 1 )= -18.3978 eV Re[Sigma]= -56.579761 meV Im[Sigma]= 40.552906 meV Z= 1.002291 lam= -0.002286 16854 E( 2 )= -9.2191 eV Re[Sigma]= -14.127170 meV Im[Sigma]= 49.377479 meV Z= 0.997140 lam= 0.002868 16855 E( 3 )= -2.0907 eV Re[Sigma]= 95.272205 meV Im[Sigma]= 142.849127 meV Z= 1.021382 lam= -0.020935 16856 E( 4 )= -2.0907 eV Re[Sigma]= 95.272205 meV Im[Sigma]= 142.849127 meV Z= 1.021382 lam= -0.020935 16857 ------------------------------------------------------------------- 16858 16859 16860 ik = 14 coord.: 0.0000000 0.3333333 0.1666667 16861 ------------------------------------------------------------------- 16862 E( 1 )= -18.6527 eV Re[Sigma]= -59.103538 meV Im[Sigma]= 43.282933 meV Z= 1.007631 lam= -0.007573 16863 E( 2 )= -6.9063 eV Re[Sigma]= -11.692465 meV Im[Sigma]= 102.512485 meV Z= 1.017928 lam= -0.017613 16864 E( 3 )= -3.2910 eV Re[Sigma]= 46.488161 meV Im[Sigma]= 163.652527 meV Z= 1.034583 lam= -0.033427 16865 E( 4 )= -2.6027 eV Re[Sigma]= 80.229511 meV Im[Sigma]= 166.719598 meV Z= 1.042258 lam= -0.040545 16866 ------------------------------------------------------------------- 16867 16868 16869 ik = 15 coord.: 0.0000000 0.3333333 0.3333333 16870 ------------------------------------------------------------------- 16871 E( 1 )= -17.3646 eV Re[Sigma]= -58.928946 meV Im[Sigma]= 42.126795 meV Z= 0.994716 lam= 0.005312 16872 E( 2 )= -6.7590 eV Re[Sigma]= -15.655765 meV Im[Sigma]= 108.547732 meV Z= 1.011615 lam= -0.011482 16873 E( 3 )= -5.2110 eV Re[Sigma]= 2.860162 meV Im[Sigma]= 106.352608 meV Z= 1.019113 lam= -0.018755 16874 E( 4 )= -5.2110 eV Re[Sigma]= 2.860162 meV Im[Sigma]= 106.352608 meV Z= 1.019113 lam= -0.018755 16875 ------------------------------------------------------------------- 16876 16877 16878 ik = 16 coord.: 0.0000000 0.3333333 0.5000000 16879 ------------------------------------------------------------------- 16880 E( 1 )= -14.5793 eV Re[Sigma]= -37.507224 meV Im[Sigma]= 56.052844 meV Z= 1.000150 lam= -0.000150 16881 E( 2 )= -10.2664 eV Re[Sigma]= -12.769480 meV Im[Sigma]= 57.167901 meV Z= 1.000424 lam= -0.000424 16882 E( 3 )= -7.2955 eV Re[Sigma]= -11.406429 meV Im[Sigma]= 84.736479 meV Z= 1.018885 lam= -0.018535 16883 E( 4 )= -5.9070 eV Re[Sigma]= -5.762706 meV Im[Sigma]= 78.309318 meV Z= 1.002730 lam= -0.002723 16884 ------------------------------------------------------------------- 16885 16886 16887 ik = 17 coord.: 0.0000000 0.3333333 0.6666667 16888 ------------------------------------------------------------------- 16889 E( 1 )= -13.7489 eV Re[Sigma]= -39.525240 meV Im[Sigma]= 60.328199 meV Z= 1.003539 lam= -0.003526 16890 E( 2 )= -10.6632 eV Re[Sigma]= -14.928299 meV Im[Sigma]= 64.847253 meV Z= 1.006733 lam= -0.006688 16891 E( 3 )= -9.4579 eV Re[Sigma]= 2.042313 meV Im[Sigma]= 40.766779 meV Z= 0.996246 lam= 0.003769 16892 E( 4 )= -4.5555 eV Re[Sigma]= 11.675314 meV Im[Sigma]= 121.275793 meV Z= 1.015918 lam= -0.015669 16893 ------------------------------------------------------------------- 16894 16895 16896 ik = 18 coord.: 0.0000000 0.3333333 0.8333333 16897 ------------------------------------------------------------------- 16898 E( 1 )= -16.6105 eV Re[Sigma]= -54.635924 meV Im[Sigma]= 68.663463 meV Z= 1.015239 lam= -0.015010 16899 E( 2 )= -10.7517 eV Re[Sigma]= -7.174065 meV Im[Sigma]= 57.646269 meV Z= 1.005261 lam= -0.005233 16900 E( 3 )= -5.2472 eV Re[Sigma]= 1.807825 meV Im[Sigma]= 119.640281 meV Z= 1.022489 lam= -0.021994 16901 E( 4 )= -2.6593 eV Re[Sigma]= 70.840250 meV Im[Sigma]= 161.383379 meV Z= 1.042851 lam= -0.041090 16902 ------------------------------------------------------------------- 16903 16904 16905 ik = 19 coord.: 0.0000000 0.5000000 0.0000000 16906 ------------------------------------------------------------------- 16907 E( 1 )= -15.6077 eV Re[Sigma]= -40.453965 meV Im[Sigma]= 58.936682 meV Z= 1.004205 lam= -0.004187 16908 E( 2 )= -14.0678 eV Re[Sigma]= -10.779276 meV Im[Sigma]= 63.222571 meV Z= 1.004142 lam= -0.004125 16909 E( 3 )= -2.9614 eV Re[Sigma]= 53.176118 meV Im[Sigma]= 169.694324 meV Z= 1.045157 lam= -0.043206 16910 E( 4 )= -2.9614 eV Re[Sigma]= 53.176118 meV Im[Sigma]= 169.694324 meV Z= 1.045157 lam= -0.043206 16911 ------------------------------------------------------------------- 16912 16913 16914 ik = 20 coord.: 0.0000000 0.5000000 0.1666667 16915 ------------------------------------------------------------------- 16916 E( 1 )= -15.5565 eV Re[Sigma]= -39.865655 meV Im[Sigma]= 63.143768 meV Z= 1.004350 lam= -0.004331 16917 E( 2 )= -12.4383 eV Re[Sigma]= -11.545087 meV Im[Sigma]= 65.716780 meV Z= 1.008844 lam= -0.008767 16918 E( 3 )= -4.5379 eV Re[Sigma]= 13.060177 meV Im[Sigma]= 133.532486 meV Z= 1.018110 lam= -0.017788 16919 E( 4 )= -3.8929 eV Re[Sigma]= 24.408335 meV Im[Sigma]= 139.503388 meV Z= 1.024600 lam= -0.024009 16920 ------------------------------------------------------------------- 16921 16922 16923 ik = 21 coord.: 0.0000000 0.5000000 0.3333333 16924 ------------------------------------------------------------------- 16925 E( 1 )= -14.5793 eV Re[Sigma]= -37.220651 meV Im[Sigma]= 56.066899 meV Z= 1.000168 lam= -0.000168 16926 E( 2 )= -10.2664 eV Re[Sigma]= -12.333164 meV Im[Sigma]= 57.067500 meV Z= 1.000464 lam= -0.000464 16927 E( 3 )= -7.2955 eV Re[Sigma]= -11.004872 meV Im[Sigma]= 83.963979 meV Z= 1.018399 lam= -0.018067 16928 E( 4 )= -5.9070 eV Re[Sigma]= -4.796063 meV Im[Sigma]= 78.111849 meV Z= 1.002530 lam= -0.002523 16929 ------------------------------------------------------------------- 16930 16931 16932 ik = 22 coord.: 0.0000000 0.5000000 0.5000000 16933 ------------------------------------------------------------------- 16934 E( 1 )= -12.8708 eV Re[Sigma]= -28.997314 meV Im[Sigma]= 63.141152 meV Z= 1.000478 lam= -0.000478 16935 E( 2 )= -11.9934 eV Re[Sigma]= -20.805294 meV Im[Sigma]= 78.314543 meV Z= 1.012449 lam= -0.012296 16936 E( 3 )= -6.9896 eV Re[Sigma]= -4.186617 meV Im[Sigma]= 70.000977 meV Z= 1.014673 lam= -0.014460 16937 E( 4 )= -6.9896 eV Re[Sigma]= -4.186617 meV Im[Sigma]= 70.000977 meV Z= 1.014673 lam= -0.014460 16938 ------------------------------------------------------------------- 16939 16940 16941 ik = 23 coord.: 0.0000000 0.5000000 0.6666667 16942 ------------------------------------------------------------------- 16943 E( 1 )= -14.5793 eV Re[Sigma]= -37.220656 meV Im[Sigma]= 56.067064 meV Z= 1.000168 lam= -0.000168 16944 E( 2 )= -10.2664 eV Re[Sigma]= -12.333124 meV Im[Sigma]= 57.067389 meV Z= 1.000464 lam= -0.000464 16945 E( 3 )= -7.2955 eV Re[Sigma]= -11.004832 meV Im[Sigma]= 83.964162 meV Z= 1.018399 lam= -0.018067 16946 E( 4 )= -5.9070 eV Re[Sigma]= -4.796045 meV Im[Sigma]= 78.111865 meV Z= 1.002530 lam= -0.002523 16947 ------------------------------------------------------------------- 16948 16949 16950 ik = 24 coord.: 0.0000000 0.5000000 0.8333333 16951 ------------------------------------------------------------------- 16952 E( 1 )= -15.5565 eV Re[Sigma]= -39.865693 meV Im[Sigma]= 63.143725 meV Z= 1.004350 lam= -0.004331 16953 E( 2 )= -12.4383 eV Re[Sigma]= -11.544989 meV Im[Sigma]= 65.716826 meV Z= 1.008844 lam= -0.008767 16954 E( 3 )= -4.5379 eV Re[Sigma]= 13.060112 meV Im[Sigma]= 133.532501 meV Z= 1.018110 lam= -0.017788 16955 E( 4 )= -3.8929 eV Re[Sigma]= 24.408383 meV Im[Sigma]= 139.503204 meV Z= 1.024600 lam= -0.024009 16956 ------------------------------------------------------------------- 16957 16958 16959 ik = 25 coord.: 0.0000000 0.6666667 0.0000000 16960 ------------------------------------------------------------------- 16961 E( 1 )= -18.3978 eV Re[Sigma]= -56.579750 meV Im[Sigma]= 40.552873 meV Z= 1.002291 lam= -0.002286 16962 E( 2 )= -9.2191 eV Re[Sigma]= -14.127089 meV Im[Sigma]= 49.377488 meV Z= 0.997140 lam= 0.002868 16963 E( 3 )= -2.0907 eV Re[Sigma]= 95.272185 meV Im[Sigma]= 142.848906 meV Z= 1.021382 lam= -0.020935 16964 E( 4 )= -2.0907 eV Re[Sigma]= 95.272185 meV Im[Sigma]= 142.848906 meV Z= 1.021382 lam= -0.020935 16965 ------------------------------------------------------------------- 16966 16967 16968 ik = 26 coord.: 0.0000000 0.6666667 0.1666667 16969 ------------------------------------------------------------------- 16970 E( 1 )= -16.6105 eV Re[Sigma]= -54.635950 meV Im[Sigma]= 68.663389 meV Z= 1.015239 lam= -0.015010 16971 E( 2 )= -10.7517 eV Re[Sigma]= -7.173968 meV Im[Sigma]= 57.646200 meV Z= 1.005261 lam= -0.005233 16972 E( 3 )= -5.2472 eV Re[Sigma]= 1.807880 meV Im[Sigma]= 119.640122 meV Z= 1.022489 lam= -0.021994 16973 E( 4 )= -2.6593 eV Re[Sigma]= 70.840317 meV Im[Sigma]= 161.383288 meV Z= 1.042851 lam= -0.041090 16974 ------------------------------------------------------------------- 16975 16976 16977 ik = 27 coord.: 0.0000000 0.6666667 0.3333333 16978 ------------------------------------------------------------------- 16979 E( 1 )= -13.7489 eV Re[Sigma]= -39.525224 meV Im[Sigma]= 60.328143 meV Z= 1.003539 lam= -0.003526 16980 E( 2 )= -10.6632 eV Re[Sigma]= -14.928368 meV Im[Sigma]= 64.847269 meV Z= 1.006733 lam= -0.006688 16981 E( 3 )= -9.4579 eV Re[Sigma]= 2.042296 meV Im[Sigma]= 40.766754 meV Z= 0.996246 lam= 0.003769 16982 E( 4 )= -4.5555 eV Re[Sigma]= 11.675364 meV Im[Sigma]= 121.275768 meV Z= 1.015918 lam= -0.015669 16983 ------------------------------------------------------------------- 16984 16985 16986 ik = 28 coord.: 0.0000000 0.6666667 0.5000000 16987 ------------------------------------------------------------------- 16988 E( 1 )= -14.5793 eV Re[Sigma]= -37.507253 meV Im[Sigma]= 56.052756 meV Z= 1.000150 lam= -0.000150 16989 E( 2 )= -10.2664 eV Re[Sigma]= -12.769486 meV Im[Sigma]= 57.167942 meV Z= 1.000424 lam= -0.000424 16990 E( 3 )= -7.2955 eV Re[Sigma]= -11.406407 meV Im[Sigma]= 84.736344 meV Z= 1.018885 lam= -0.018535 16991 E( 4 )= -5.9070 eV Re[Sigma]= -5.762731 meV Im[Sigma]= 78.309362 meV Z= 1.002730 lam= -0.002723 16992 ------------------------------------------------------------------- 16993 16994 16995 ik = 29 coord.: 0.0000000 0.6666667 0.6666667 16996 ------------------------------------------------------------------- 16997 E( 1 )= -17.3646 eV Re[Sigma]= -58.928952 meV Im[Sigma]= 42.126802 meV Z= 0.994716 lam= 0.005312 16998 E( 2 )= -6.7590 eV Re[Sigma]= -15.655761 meV Im[Sigma]= 108.547658 meV Z= 1.011615 lam= -0.011482 16999 E( 3 )= -5.2110 eV Re[Sigma]= 2.860188 meV Im[Sigma]= 106.352555 meV Z= 1.019113 lam= -0.018755 17000 E( 4 )= -5.2110 eV Re[Sigma]= 2.860188 meV Im[Sigma]= 106.352555 meV Z= 1.019113 lam= -0.018755 17001 ------------------------------------------------------------------- 17002 17003 17004 ik = 30 coord.: 0.0000000 0.6666667 0.8333333 17005 ------------------------------------------------------------------- 17006 E( 1 )= -18.6527 eV Re[Sigma]= -59.103576 meV Im[Sigma]= 43.282877 meV Z= 1.007631 lam= -0.007573 17007 E( 2 )= -6.9063 eV Re[Sigma]= -11.692423 meV Im[Sigma]= 102.512601 meV Z= 1.017928 lam= -0.017613 17008 E( 3 )= -3.2910 eV Re[Sigma]= 46.488067 meV Im[Sigma]= 163.652236 meV Z= 1.034583 lam= -0.033427 17009 E( 4 )= -2.6027 eV Re[Sigma]= 80.229647 meV Im[Sigma]= 166.719452 meV Z= 1.042258 lam= -0.040545 17010 ------------------------------------------------------------------- 17011 17012 17013 ik = 31 coord.: 0.0000000 0.8333333 0.0000000 17014 ------------------------------------------------------------------- 17015 E( 1 )= -20.7958 eV Re[Sigma]= -65.484692 meV Im[Sigma]= 15.407023 meV Z= 0.997690 lam= 0.002315 17016 E( 2 )= -2.5926 eV Re[Sigma]= 90.770686 meV Im[Sigma]= 187.313657 meV Z= 1.047553 lam= -0.045395 17017 E( 3 )= -0.4527 eV Re[Sigma]= 131.285987 meV Im[Sigma]= 74.632072 meV Z= 1.001742 lam= -0.001739 17018 E( 4 )= -0.4527 eV Re[Sigma]= 131.285987 meV Im[Sigma]= 74.632072 meV Z= 1.001742 lam= -0.001739 17019 ------------------------------------------------------------------- 17020 17021 17022 ik = 32 coord.: 0.0000000 0.8333333 0.1666667 17023 ------------------------------------------------------------------- 17024 E( 1 )= -19.4313 eV Re[Sigma]= -66.083983 meV Im[Sigma]= 34.876424 meV Z= 1.000936 lam= -0.000935 17025 E( 2 )= -5.3692 eV Re[Sigma]= -2.540976 meV Im[Sigma]= 135.932298 meV Z= 1.027848 lam= -0.027093 17026 E( 3 )= -3.4193 eV Re[Sigma]= 47.612009 meV Im[Sigma]= 170.382543 meV Z= 1.033358 lam= -0.032281 17027 E( 4 )= -0.9512 eV Re[Sigma]= 114.502948 meV Im[Sigma]= 85.833960 meV Z= 1.005284 lam= -0.005257 17028 ------------------------------------------------------------------- 17029 17030 17031 ik = 33 coord.: 0.0000000 0.8333333 0.3333333 17032 ------------------------------------------------------------------- 17033 E( 1 )= -16.6105 eV Re[Sigma]= -54.565166 meV Im[Sigma]= 68.248080 meV Z= 1.015117 lam= -0.014892 17034 E( 2 )= -10.7517 eV Re[Sigma]= -7.255549 meV Im[Sigma]= 57.760378 meV Z= 1.005393 lam= -0.005364 17035 E( 3 )= -5.2472 eV Re[Sigma]= 0.487831 meV Im[Sigma]= 121.320310 meV Z= 1.022859 lam= -0.022348 17036 E( 4 )= -2.6593 eV Re[Sigma]= 70.741083 meV Im[Sigma]= 161.647638 meV Z= 1.042872 lam= -0.041109 17037 ------------------------------------------------------------------- 17038 17039 17040 ik = 34 coord.: 0.0000000 0.8333333 0.5000000 17041 ------------------------------------------------------------------- 17042 E( 1 )= -15.5565 eV Re[Sigma]= -40.222884 meV Im[Sigma]= 63.285278 meV Z= 1.004601 lam= -0.004580 17043 E( 2 )= -12.4383 eV Re[Sigma]= -11.336953 meV Im[Sigma]= 65.620666 meV Z= 1.008719 lam= -0.008644 17044 E( 3 )= -4.5379 eV Re[Sigma]= 12.103927 meV Im[Sigma]= 135.508309 meV Z= 1.018357 lam= -0.018026 17045 E( 4 )= -3.8929 eV Re[Sigma]= 24.247075 meV Im[Sigma]= 140.527013 meV Z= 1.024754 lam= -0.024156 17046 ------------------------------------------------------------------- 17047 17048 17049 ik = 35 coord.: 0.0000000 0.8333333 0.6666667 17050 ------------------------------------------------------------------- 17051 E( 1 )= -18.6527 eV Re[Sigma]= -59.005206 meV Im[Sigma]= 43.008641 meV Z= 1.007519 lam= -0.007463 17052 E( 2 )= -6.9063 eV Re[Sigma]= -10.493117 meV Im[Sigma]= 103.624117 meV Z= 1.018620 lam= -0.018280 17053 E( 3 )= -3.2910 eV Re[Sigma]= 46.956841 meV Im[Sigma]= 163.845734 meV Z= 1.034365 lam= -0.033223 17054 E( 4 )= -2.6027 eV Re[Sigma]= 80.524728 meV Im[Sigma]= 170.823480 meV Z= 1.043891 lam= -0.042045 17055 ------------------------------------------------------------------- 17056 17057 17058 ik = 36 coord.: 0.0000000 0.8333333 0.8333333 17059 ------------------------------------------------------------------- 17060 E( 1 )= -20.5714 eV Re[Sigma]= -65.353707 meV Im[Sigma]= 17.272034 meV Z= 0.996894 lam= 0.003115 17061 E( 2 )= -1.7294 eV Re[Sigma]= 116.918722 meV Im[Sigma]= 132.881409 meV Z= 1.010075 lam= -0.009975 17062 E( 3 )= -1.5590 eV Re[Sigma]= 114.245987 meV Im[Sigma]= 113.309564 meV Z= 1.005604 lam= -0.005573 17063 E( 4 )= -1.5590 eV Re[Sigma]= 114.245987 meV Im[Sigma]= 113.309564 meV Z= 1.005604 lam= -0.005573 17064 ------------------------------------------------------------------- 17065 17066 17067 ik = 37 coord.: 0.1666667 0.0000000 0.0000000 17068 ------------------------------------------------------------------- 17069 E( 1 )= -20.7958 eV Re[Sigma]= -65.522690 meV Im[Sigma]= 15.299125 meV Z= 0.997611 lam= 0.002394 17070 E( 2 )= -2.5926 eV Re[Sigma]= 91.317135 meV Im[Sigma]= 184.015189 meV Z= 1.046154 lam= -0.044118 17071 E( 3 )= -0.4527 eV Re[Sigma]= 133.605947 meV Im[Sigma]= 76.854566 meV Z= 1.002107 lam= -0.002102 17072 E( 4 )= -0.4527 eV Re[Sigma]= 133.605947 meV Im[Sigma]= 76.854566 meV Z= 1.002107 lam= -0.002102 17073 ------------------------------------------------------------------- 17074 17075 17076 ik = 38 coord.: 0.1666667 0.0000000 0.1666667 17077 ------------------------------------------------------------------- 17078 E( 1 )= -20.5714 eV Re[Sigma]= -65.353708 meV Im[Sigma]= 17.272034 meV Z= 0.996894 lam= 0.003115 17079 E( 2 )= -1.7294 eV Re[Sigma]= 116.918718 meV Im[Sigma]= 132.881399 meV Z= 1.010075 lam= -0.009975 17080 E( 3 )= -1.5590 eV Re[Sigma]= 114.245986 meV Im[Sigma]= 113.309560 meV Z= 1.005604 lam= -0.005573 17081 E( 4 )= -1.5590 eV Re[Sigma]= 114.245986 meV Im[Sigma]= 113.309560 meV Z= 1.005604 lam= -0.005573 17082 ------------------------------------------------------------------- 17083 17084 17085 ik = 39 coord.: 0.1666667 0.0000000 0.3333333 17086 ------------------------------------------------------------------- 17087 E( 1 )= -18.6527 eV Re[Sigma]= -59.014039 meV Im[Sigma]= 43.223118 meV Z= 1.007620 lam= -0.007562 17088 E( 2 )= -6.9063 eV Re[Sigma]= -10.958215 meV Im[Sigma]= 102.188629 meV Z= 1.018021 lam= -0.017702 17089 E( 3 )= -3.2910 eV Re[Sigma]= 47.271882 meV Im[Sigma]= 167.530606 meV Z= 1.035891 lam= -0.034648 17090 E( 4 )= -2.6027 eV Re[Sigma]= 80.473555 meV Im[Sigma]= 167.235154 meV Z= 1.042446 lam= -0.040718 17091 ------------------------------------------------------------------- 17092 17093 17094 ik = 40 coord.: 0.1666667 0.0000000 0.5000000 17095 ------------------------------------------------------------------- 17096 E( 1 )= -15.5565 eV Re[Sigma]= -40.205816 meV Im[Sigma]= 62.539695 meV Z= 1.004137 lam= -0.004120 17097 E( 2 )= -12.4383 eV Re[Sigma]= -11.484176 meV Im[Sigma]= 65.234438 meV Z= 1.008652 lam= -0.008578 17098 E( 3 )= -4.5379 eV Re[Sigma]= 12.755357 meV Im[Sigma]= 134.098668 meV Z= 1.018132 lam= -0.017809 17099 E( 4 )= -3.8929 eV Re[Sigma]= 24.528745 meV Im[Sigma]= 142.415363 meV Z= 1.025045 lam= -0.024433 17100 ------------------------------------------------------------------- 17101 17102 17103 ik = 41 coord.: 0.1666667 0.0000000 0.6666667 17104 ------------------------------------------------------------------- 17105 E( 1 )= -16.6105 eV Re[Sigma]= -54.621994 meV Im[Sigma]= 68.210061 meV Z= 1.015079 lam= -0.014855 17106 E( 2 )= -10.7517 eV Re[Sigma]= -7.103284 meV Im[Sigma]= 57.852775 meV Z= 1.005375 lam= -0.005347 17107 E( 3 )= -5.2472 eV Re[Sigma]= 1.340434 meV Im[Sigma]= 120.236497 meV Z= 1.022394 lam= -0.021904 17108 E( 4 )= -2.6593 eV Re[Sigma]= 72.264127 meV Im[Sigma]= 163.895562 meV Z= 1.043274 lam= -0.041479 17109 ------------------------------------------------------------------- 17110 17111 17112 ik = 42 coord.: 0.1666667 0.0000000 0.8333333 17113 ------------------------------------------------------------------- 17114 E( 1 )= -19.4313 eV Re[Sigma]= -66.034542 meV Im[Sigma]= 34.912215 meV Z= 1.000969 lam= -0.000968 17115 E( 2 )= -5.3692 eV Re[Sigma]= -1.131614 meV Im[Sigma]= 135.236201 meV Z= 1.027486 lam= -0.026751 17116 E( 3 )= -3.4193 eV Re[Sigma]= 47.454170 meV Im[Sigma]= 173.777659 meV Z= 1.035223 lam= -0.034024 17117 E( 4 )= -0.9512 eV Re[Sigma]= 116.887532 meV Im[Sigma]= 86.616774 meV Z= 1.004789 lam= -0.004766 17118 ------------------------------------------------------------------- 17119 17120 17121 ik = 43 coord.: 0.1666667 0.1666667 0.0000000 17122 ------------------------------------------------------------------- 17123 E( 1 )= -20.5714 eV Re[Sigma]= -65.353687 meV Im[Sigma]= 17.272081 meV Z= 0.996894 lam= 0.003115 17124 E( 2 )= -1.7294 eV Re[Sigma]= 116.918764 meV Im[Sigma]= 132.881520 meV Z= 1.010075 lam= -0.009975 17125 E( 3 )= -1.5590 eV Re[Sigma]= 114.245999 meV Im[Sigma]= 113.309576 meV Z= 1.005604 lam= -0.005573 17126 E( 4 )= -1.5590 eV Re[Sigma]= 114.245999 meV Im[Sigma]= 113.309576 meV Z= 1.005604 lam= -0.005573 17127 ------------------------------------------------------------------- 17128 17129 17130 ik = 44 coord.: 0.1666667 0.1666667 0.1666667 17131 ------------------------------------------------------------------- 17132 E( 1 )= -20.7958 eV Re[Sigma]= -65.522683 meV Im[Sigma]= 15.299173 meV Z= 0.997612 lam= 0.002394 17133 E( 2 )= -2.5926 eV Re[Sigma]= 91.317188 meV Im[Sigma]= 184.015713 meV Z= 1.046154 lam= -0.044118 17134 E( 3 )= -0.4527 eV Re[Sigma]= 133.605870 meV Im[Sigma]= 76.854511 meV Z= 1.002107 lam= -0.002102 17135 E( 4 )= -0.4527 eV Re[Sigma]= 133.605870 meV Im[Sigma]= 76.854511 meV Z= 1.002107 lam= -0.002102 17136 ------------------------------------------------------------------- 17137 17138 17139 ik = 45 coord.: 0.1666667 0.1666667 0.3333333 17140 ------------------------------------------------------------------- 17141 E( 1 )= -19.4313 eV Re[Sigma]= -66.034545 meV Im[Sigma]= 34.912215 meV Z= 1.000969 lam= -0.000968 17142 E( 2 )= -5.3692 eV Re[Sigma]= -1.131616 meV Im[Sigma]= 135.236212 meV Z= 1.027486 lam= -0.026751 17143 E( 3 )= -3.4193 eV Re[Sigma]= 47.454172 meV Im[Sigma]= 173.777654 meV Z= 1.035223 lam= -0.034024 17144 E( 4 )= -0.9512 eV Re[Sigma]= 116.887517 meV Im[Sigma]= 86.616758 meV Z= 1.004789 lam= -0.004766 17145 ------------------------------------------------------------------- 17146 17147 17148 ik = 46 coord.: 0.1666667 0.1666667 0.5000000 17149 ------------------------------------------------------------------- 17150 E( 1 )= -16.6105 eV Re[Sigma]= -54.622060 meV Im[Sigma]= 68.210165 meV Z= 1.015079 lam= -0.014855 17151 E( 2 )= -10.7517 eV Re[Sigma]= -7.103319 meV Im[Sigma]= 57.852806 meV Z= 1.005376 lam= -0.005347 17152 E( 3 )= -5.2472 eV Re[Sigma]= 1.340371 meV Im[Sigma]= 120.236495 meV Z= 1.022394 lam= -0.021904 17153 E( 4 )= -2.6593 eV Re[Sigma]= 72.264084 meV Im[Sigma]= 163.895575 meV Z= 1.043274 lam= -0.041479 17154 ------------------------------------------------------------------- 17155 17156 17157 ik = 47 coord.: 0.1666667 0.1666667 0.6666667 17158 ------------------------------------------------------------------- 17159 E( 1 )= -15.5565 eV Re[Sigma]= -40.205813 meV Im[Sigma]= 62.539578 meV Z= 1.004137 lam= -0.004120 17160 E( 2 )= -12.4383 eV Re[Sigma]= -11.484172 meV Im[Sigma]= 65.234614 meV Z= 1.008652 lam= -0.008578 17161 E( 3 )= -4.5379 eV Re[Sigma]= 12.755313 meV Im[Sigma]= 134.098715 meV Z= 1.018132 lam= -0.017809 17162 E( 4 )= -3.8929 eV Re[Sigma]= 24.528737 meV Im[Sigma]= 142.415240 meV Z= 1.025045 lam= -0.024433 17163 ------------------------------------------------------------------- 17164 17165 17166 ik = 48 coord.: 0.1666667 0.1666667 0.8333333 17167 ------------------------------------------------------------------- 17168 E( 1 )= -18.6527 eV Re[Sigma]= -59.013997 meV Im[Sigma]= 43.223071 meV Z= 1.007620 lam= -0.007562 17169 E( 2 )= -6.9063 eV Re[Sigma]= -10.958318 meV Im[Sigma]= 102.188741 meV Z= 1.018021 lam= -0.017702 17170 E( 3 )= -3.2910 eV Re[Sigma]= 47.271831 meV Im[Sigma]= 167.530457 meV Z= 1.035891 lam= -0.034648 17171 E( 4 )= -2.6027 eV Re[Sigma]= 80.473643 meV Im[Sigma]= 167.235157 meV Z= 1.042446 lam= -0.040718 17172 ------------------------------------------------------------------- 17173 17174 17175 ik = 49 coord.: 0.1666667 0.3333333 0.0000000 17176 ------------------------------------------------------------------- 17177 E( 1 )= -18.6527 eV Re[Sigma]= -59.103536 meV Im[Sigma]= 43.282931 meV Z= 1.007631 lam= -0.007573 17178 E( 2 )= -6.9063 eV Re[Sigma]= -11.692465 meV Im[Sigma]= 102.512476 meV Z= 1.017928 lam= -0.017613 17179 E( 3 )= -3.2910 eV Re[Sigma]= 46.488159 meV Im[Sigma]= 163.652513 meV Z= 1.034583 lam= -0.033427 17180 E( 4 )= -2.6027 eV Re[Sigma]= 80.229507 meV Im[Sigma]= 166.719573 meV Z= 1.042258 lam= -0.040545 17181 ------------------------------------------------------------------- 17182 17183 17184 ik = 50 coord.: 0.1666667 0.3333333 0.1666667 17185 ------------------------------------------------------------------- 17186 E( 1 )= -19.4313 eV Re[Sigma]= -66.083923 meV Im[Sigma]= 34.876436 meV Z= 1.000936 lam= -0.000935 17187 E( 2 )= -5.3692 eV Re[Sigma]= -2.541106 meV Im[Sigma]= 135.932490 meV Z= 1.027848 lam= -0.027093 17188 E( 3 )= -3.4193 eV Re[Sigma]= 47.611960 meV Im[Sigma]= 170.382653 meV Z= 1.033358 lam= -0.032281 17189 E( 4 )= -0.9512 eV Re[Sigma]= 114.502971 meV Im[Sigma]= 85.833967 meV Z= 1.005284 lam= -0.005257 17190 ------------------------------------------------------------------- 17191 17192 17193 ik = 51 coord.: 0.1666667 0.3333333 0.3333333 17194 ------------------------------------------------------------------- 17195 E( 1 )= -18.6527 eV Re[Sigma]= -59.014000 meV Im[Sigma]= 43.223074 meV Z= 1.007620 lam= -0.007562 17196 E( 2 )= -6.9063 eV Re[Sigma]= -10.958321 meV Im[Sigma]= 102.188761 meV Z= 1.018021 lam= -0.017702 17197 E( 3 )= -3.2910 eV Re[Sigma]= 47.271830 meV Im[Sigma]= 167.530473 meV Z= 1.035891 lam= -0.034648 17198 E( 4 )= -2.6027 eV Re[Sigma]= 80.473635 meV Im[Sigma]= 167.235129 meV Z= 1.042446 lam= -0.040718 17199 ------------------------------------------------------------------- 17200 17201 17202 ik = 52 coord.: 0.1666667 0.3333333 0.5000000 17203 ------------------------------------------------------------------- 17204 E( 1 )= -16.2688 eV Re[Sigma]= -48.836104 meV Im[Sigma]= 72.504875 meV Z= 1.014393 lam= -0.014189 17205 E( 2 )= -8.9488 eV Re[Sigma]= -18.613439 meV Im[Sigma]= 50.529910 meV Z= 0.996385 lam= 0.003628 17206 E( 3 )= -6.9060 eV Re[Sigma]= -4.879587 meV Im[Sigma]= 87.562956 meV Z= 1.015486 lam= -0.015250 17207 E( 4 )= -3.9563 eV Re[Sigma]= 26.626033 meV Im[Sigma]= 143.146743 meV Z= 1.024969 lam= -0.024360 17208 ------------------------------------------------------------------- 17209 17210 17211 ik = 53 coord.: 0.1666667 0.3333333 0.6666667 17212 ------------------------------------------------------------------- 17213 E( 1 )= -13.5072 eV Re[Sigma]= -42.865612 meV Im[Sigma]= 61.528799 meV Z= 1.001109 lam= -0.001108 17214 E( 2 )= -11.9153 eV Re[Sigma]= -4.501793 meV Im[Sigma]= 67.452526 meV Z= 1.010418 lam= -0.010310 17215 E( 3 )= -7.7465 eV Re[Sigma]= -19.378256 meV Im[Sigma]= 76.057041 meV Z= 1.006225 lam= -0.006186 17216 E( 4 )= -5.2565 eV Re[Sigma]= 2.810802 meV Im[Sigma]= 109.182561 meV Z= 1.020288 lam= -0.019885 17217 ------------------------------------------------------------------- 17218 17219 17220 ik = 54 coord.: 0.1666667 0.3333333 0.8333333 17221 ------------------------------------------------------------------- 17222 E( 1 )= -16.2688 eV Re[Sigma]= -48.721322 meV Im[Sigma]= 72.549984 meV Z= 1.014355 lam= -0.014152 17223 E( 2 )= -8.9488 eV Re[Sigma]= -18.814268 meV Im[Sigma]= 49.833487 meV Z= 0.996141 lam= 0.003874 17224 E( 3 )= -6.9060 eV Re[Sigma]= -4.489424 meV Im[Sigma]= 87.637814 meV Z= 1.015650 lam= -0.015409 17225 E( 4 )= -3.9563 eV Re[Sigma]= 26.725175 meV Im[Sigma]= 142.113767 meV Z= 1.024786 lam= -0.024187 17226 ------------------------------------------------------------------- 17227 17228 17229 ik = 55 coord.: 0.1666667 0.5000000 0.0000000 17230 ------------------------------------------------------------------- 17231 E( 1 )= -15.5565 eV Re[Sigma]= -39.865652 meV Im[Sigma]= 63.143770 meV Z= 1.004350 lam= -0.004331 17232 E( 2 )= -12.4383 eV Re[Sigma]= -11.545091 meV Im[Sigma]= 65.716775 meV Z= 1.008844 lam= -0.008767 17233 E( 3 )= -4.5379 eV Re[Sigma]= 13.060178 meV Im[Sigma]= 133.532483 meV Z= 1.018110 lam= -0.017788 17234 E( 4 )= -3.8929 eV Re[Sigma]= 24.408334 meV Im[Sigma]= 139.503379 meV Z= 1.024600 lam= -0.024009 17235 ------------------------------------------------------------------- 17236 17237 17238 ik = 56 coord.: 0.1666667 0.5000000 0.1666667 17239 ------------------------------------------------------------------- 17240 E( 1 )= -16.6105 eV Re[Sigma]= -54.635923 meV Im[Sigma]= 68.663461 meV Z= 1.015239 lam= -0.015010 17241 E( 2 )= -10.7517 eV Re[Sigma]= -7.174066 meV Im[Sigma]= 57.646270 meV Z= 1.005261 lam= -0.005233 17242 E( 3 )= -5.2472 eV Re[Sigma]= 1.807826 meV Im[Sigma]= 119.640278 meV Z= 1.022489 lam= -0.021994 17243 E( 4 )= -2.6593 eV Re[Sigma]= 70.840246 meV Im[Sigma]= 161.383372 meV Z= 1.042851 lam= -0.041090 17244 ------------------------------------------------------------------- 17245 17246 17247 ik = 57 coord.: 0.1666667 0.5000000 0.3333333 17248 ------------------------------------------------------------------- 17249 E( 1 )= -16.2688 eV Re[Sigma]= -48.721324 meV Im[Sigma]= 72.549988 meV Z= 1.014355 lam= -0.014152 17250 E( 2 )= -8.9488 eV Re[Sigma]= -18.814270 meV Im[Sigma]= 49.833493 meV Z= 0.996141 lam= 0.003874 17251 E( 3 )= -6.9060 eV Re[Sigma]= -4.489422 meV Im[Sigma]= 87.637821 meV Z= 1.015650 lam= -0.015409 17252 E( 4 )= -3.9563 eV Re[Sigma]= 26.725169 meV Im[Sigma]= 142.113760 meV Z= 1.024786 lam= -0.024187 17253 ------------------------------------------------------------------- 17254 17255 17256 ik = 58 coord.: 0.1666667 0.5000000 0.5000000 17257 ------------------------------------------------------------------- 17258 E( 1 )= -14.5793 eV Re[Sigma]= -37.305746 meV Im[Sigma]= 56.075805 meV Z= 1.000191 lam= -0.000191 17259 E( 2 )= -10.2664 eV Re[Sigma]= -12.714483 meV Im[Sigma]= 56.832910 meV Z= 1.000355 lam= -0.000355 17260 E( 3 )= -7.2955 eV Re[Sigma]= -10.546315 meV Im[Sigma]= 82.756009 meV Z= 1.018010 lam= -0.017692 17261 E( 4 )= -5.9070 eV Re[Sigma]= -5.241575 meV Im[Sigma]= 80.025194 meV Z= 1.002837 lam= -0.002829 17262 ------------------------------------------------------------------- 17263 17264 17265 ik = 59 coord.: 0.1666667 0.5000000 0.6666667 17266 ------------------------------------------------------------------- 17267 E( 1 )= -12.0052 eV Re[Sigma]= -24.871150 meV Im[Sigma]= 79.955037 meV Z= 1.015946 lam= -0.015696 17268 E( 2 )= -11.7636 eV Re[Sigma]= -23.492599 meV Im[Sigma]= 75.574383 meV Z= 1.006778 lam= -0.006733 17269 E( 3 )= -8.4117 eV Re[Sigma]= -8.339329 meV Im[Sigma]= 41.486564 meV Z= 0.992729 lam= 0.007325 17270 E( 4 )= -7.0563 eV Re[Sigma]= -3.462605 meV Im[Sigma]= 78.067420 meV Z= 1.016948 lam= -0.016665 17271 ------------------------------------------------------------------- 17272 17273 17274 ik = 60 coord.: 0.1666667 0.5000000 0.8333333 17275 ------------------------------------------------------------------- 17276 E( 1 )= -13.5072 eV Re[Sigma]= -42.541196 meV Im[Sigma]= 61.499907 meV Z= 1.001086 lam= -0.001085 17277 E( 2 )= -11.9153 eV Re[Sigma]= -4.454895 meV Im[Sigma]= 66.905513 meV Z= 1.010113 lam= -0.010012 17278 E( 3 )= -7.7465 eV Re[Sigma]= -18.849559 meV Im[Sigma]= 76.189054 meV Z= 1.006297 lam= -0.006257 17279 E( 4 )= -5.2565 eV Re[Sigma]= 3.263531 meV Im[Sigma]= 108.408962 meV Z= 1.020209 lam= -0.019809 17280 ------------------------------------------------------------------- 17281 17282 17283 ik = 61 coord.: 0.1666667 0.6666667 0.0000000 17284 ------------------------------------------------------------------- 17285 E( 1 )= -16.6105 eV Re[Sigma]= -54.635951 meV Im[Sigma]= 68.663388 meV Z= 1.015239 lam= -0.015010 17286 E( 2 )= -10.7517 eV Re[Sigma]= -7.173969 meV Im[Sigma]= 57.646203 meV Z= 1.005261 lam= -0.005233 17287 E( 3 )= -5.2472 eV Re[Sigma]= 1.807879 meV Im[Sigma]= 119.640124 meV Z= 1.022489 lam= -0.021994 17288 E( 4 )= -2.6593 eV Re[Sigma]= 70.840318 meV Im[Sigma]= 161.383291 meV Z= 1.042851 lam= -0.041090 17289 ------------------------------------------------------------------- 17290 17291 17292 ik = 62 coord.: 0.1666667 0.6666667 0.1666667 17293 ------------------------------------------------------------------- 17294 E( 1 )= -15.5565 eV Re[Sigma]= -39.865696 meV Im[Sigma]= 63.143723 meV Z= 1.004350 lam= -0.004331 17295 E( 2 )= -12.4383 eV Re[Sigma]= -11.544985 meV Im[Sigma]= 65.716827 meV Z= 1.008844 lam= -0.008767 17296 E( 3 )= -4.5379 eV Re[Sigma]= 13.060112 meV Im[Sigma]= 133.532504 meV Z= 1.018110 lam= -0.017788 17297 E( 4 )= -3.8929 eV Re[Sigma]= 24.408383 meV Im[Sigma]= 139.503205 meV Z= 1.024600 lam= -0.024009 17298 ------------------------------------------------------------------- 17299 17300 17301 ik = 63 coord.: 0.1666667 0.6666667 0.3333333 17302 ------------------------------------------------------------------- 17303 E( 1 )= -13.5072 eV Re[Sigma]= -42.541197 meV Im[Sigma]= 61.499906 meV Z= 1.001086 lam= -0.001085 17304 E( 2 )= -11.9153 eV Re[Sigma]= -4.454891 meV Im[Sigma]= 66.905513 meV Z= 1.010113 lam= -0.010012 17305 E( 3 )= -7.7465 eV Re[Sigma]= -18.849558 meV Im[Sigma]= 76.189054 meV Z= 1.006297 lam= -0.006257 17306 E( 4 )= -5.2565 eV Re[Sigma]= 3.263532 meV Im[Sigma]= 108.408966 meV Z= 1.020209 lam= -0.019809 17307 ------------------------------------------------------------------- 17308 17309 17310 ik = 64 coord.: 0.1666667 0.6666667 0.5000000 17311 ------------------------------------------------------------------- 17312 E( 1 )= -12.0052 eV Re[Sigma]= -24.871191 meV Im[Sigma]= 79.955096 meV Z= 1.015946 lam= -0.015696 17313 E( 2 )= -11.7636 eV Re[Sigma]= -23.492637 meV Im[Sigma]= 75.574445 meV Z= 1.006778 lam= -0.006733 17314 E( 3 )= -8.4117 eV Re[Sigma]= -8.339306 meV Im[Sigma]= 41.486567 meV Z= 0.992729 lam= 0.007324 17315 E( 4 )= -7.0563 eV Re[Sigma]= -3.462622 meV Im[Sigma]= 78.067281 meV Z= 1.016948 lam= -0.016665 17316 ------------------------------------------------------------------- 17317 17318 17319 ik = 65 coord.: 0.1666667 0.6666667 0.6666667 17320 ------------------------------------------------------------------- 17321 E( 1 )= -14.5793 eV Re[Sigma]= -37.305760 meV Im[Sigma]= 56.075832 meV Z= 1.000191 lam= -0.000191 17322 E( 2 )= -10.2664 eV Re[Sigma]= -12.714475 meV Im[Sigma]= 56.832839 meV Z= 1.000355 lam= -0.000355 17323 E( 3 )= -7.2955 eV Re[Sigma]= -10.546306 meV Im[Sigma]= 82.755947 meV Z= 1.018010 lam= -0.017692 17324 E( 4 )= -5.9070 eV Re[Sigma]= -5.241568 meV Im[Sigma]= 80.025229 meV Z= 1.002837 lam= -0.002829 17325 ------------------------------------------------------------------- 17326 17327 17328 ik = 66 coord.: 0.1666667 0.6666667 0.8333333 17329 ------------------------------------------------------------------- 17330 E( 1 )= -16.2688 eV Re[Sigma]= -48.721330 meV Im[Sigma]= 72.550033 meV Z= 1.014355 lam= -0.014152 17331 E( 2 )= -8.9488 eV Re[Sigma]= -18.814231 meV Im[Sigma]= 49.833403 meV Z= 0.996141 lam= 0.003874 17332 E( 3 )= -6.9060 eV Re[Sigma]= -4.489390 meV Im[Sigma]= 87.637863 meV Z= 1.015650 lam= -0.015409 17333 E( 4 )= -3.9563 eV Re[Sigma]= 26.725243 meV Im[Sigma]= 142.113698 meV Z= 1.024786 lam= -0.024187 17334 ------------------------------------------------------------------- 17335 17336 17337 ik = 67 coord.: 0.1666667 0.8333333 0.0000000 17338 ------------------------------------------------------------------- 17339 E( 1 )= -19.4313 eV Re[Sigma]= -66.083985 meV Im[Sigma]= 34.876424 meV Z= 1.000936 lam= -0.000935 17340 E( 2 )= -5.3692 eV Re[Sigma]= -2.540978 meV Im[Sigma]= 135.932297 meV Z= 1.027848 lam= -0.027093 17341 E( 3 )= -3.4193 eV Re[Sigma]= 47.612007 meV Im[Sigma]= 170.382536 meV Z= 1.033358 lam= -0.032281 17342 E( 4 )= -0.9512 eV Re[Sigma]= 114.502954 meV Im[Sigma]= 85.833969 meV Z= 1.005284 lam= -0.005257 17343 ------------------------------------------------------------------- 17344 17345 17346 ik = 68 coord.: 0.1666667 0.8333333 0.1666667 17347 ------------------------------------------------------------------- 17348 E( 1 )= -18.6527 eV Re[Sigma]= -59.103577 meV Im[Sigma]= 43.282876 meV Z= 1.007631 lam= -0.007573 17349 E( 2 )= -6.9063 eV Re[Sigma]= -11.692422 meV Im[Sigma]= 102.512600 meV Z= 1.017928 lam= -0.017613 17350 E( 3 )= -3.2910 eV Re[Sigma]= 46.488066 meV Im[Sigma]= 163.652235 meV Z= 1.034583 lam= -0.033427 17351 E( 4 )= -2.6027 eV Re[Sigma]= 80.229653 meV Im[Sigma]= 166.719462 meV Z= 1.042258 lam= -0.040545 17352 ------------------------------------------------------------------- 17353 17354 17355 ik = 69 coord.: 0.1666667 0.8333333 0.3333333 17356 ------------------------------------------------------------------- 17357 E( 1 )= -16.2688 eV Re[Sigma]= -48.721328 meV Im[Sigma]= 72.550034 meV Z= 1.014355 lam= -0.014152 17358 E( 2 )= -8.9488 eV Re[Sigma]= -18.814230 meV Im[Sigma]= 49.833399 meV Z= 0.996141 lam= 0.003874 17359 E( 3 )= -6.9060 eV Re[Sigma]= -4.489391 meV Im[Sigma]= 87.637875 meV Z= 1.015650 lam= -0.015409 17360 E( 4 )= -3.9563 eV Re[Sigma]= 26.725241 meV Im[Sigma]= 142.113691 meV Z= 1.024786 lam= -0.024187 17361 ------------------------------------------------------------------- 17362 17363 17364 ik = 70 coord.: 0.1666667 0.8333333 0.5000000 17365 ------------------------------------------------------------------- 17366 E( 1 )= -13.5072 eV Re[Sigma]= -42.865588 meV Im[Sigma]= 61.528825 meV Z= 1.001109 lam= -0.001108 17367 E( 2 )= -11.9153 eV Re[Sigma]= -4.501804 meV Im[Sigma]= 67.452389 meV Z= 1.010418 lam= -0.010310 17368 E( 3 )= -7.7465 eV Re[Sigma]= -19.378307 meV Im[Sigma]= 76.056993 meV Z= 1.006225 lam= -0.006186 17369 E( 4 )= -5.2565 eV Re[Sigma]= 2.810857 meV Im[Sigma]= 109.182625 meV Z= 1.020288 lam= -0.019885 17370 ------------------------------------------------------------------- 17371 17372 17373 ik = 71 coord.: 0.1666667 0.8333333 0.6666667 17374 ------------------------------------------------------------------- 17375 E( 1 )= -16.2688 eV Re[Sigma]= -48.836097 meV Im[Sigma]= 72.504918 meV Z= 1.014393 lam= -0.014189 17376 E( 2 )= -8.9488 eV Re[Sigma]= -18.613433 meV Im[Sigma]= 50.529892 meV Z= 0.996385 lam= 0.003628 17377 E( 3 )= -6.9060 eV Re[Sigma]= -4.879587 meV Im[Sigma]= 87.562876 meV Z= 1.015486 lam= -0.015250 17378 E( 4 )= -3.9563 eV Re[Sigma]= 26.626069 meV Im[Sigma]= 143.146769 meV Z= 1.024969 lam= -0.024360 17379 ------------------------------------------------------------------- 17380 17381 17382 ik = 72 coord.: 0.1666667 0.8333333 0.8333333 17383 ------------------------------------------------------------------- 17384 E( 1 )= -18.6527 eV Re[Sigma]= -59.014039 meV Im[Sigma]= 43.223117 meV Z= 1.007620 lam= -0.007562 17385 E( 2 )= -6.9063 eV Re[Sigma]= -10.958215 meV Im[Sigma]= 102.188622 meV Z= 1.018021 lam= -0.017702 17386 E( 3 )= -3.2910 eV Re[Sigma]= 47.271877 meV Im[Sigma]= 167.530608 meV Z= 1.035891 lam= -0.034648 17387 E( 4 )= -2.6027 eV Re[Sigma]= 80.473561 meV Im[Sigma]= 167.235172 meV Z= 1.042446 lam= -0.040718 17388 ------------------------------------------------------------------- 17389 17390 17391 ik = 73 coord.: 0.3333333 0.0000000 0.0000000 17392 ------------------------------------------------------------------- 17393 E( 1 )= -18.3978 eV Re[Sigma]= -56.337868 meV Im[Sigma]= 40.533366 meV Z= 1.002330 lam= -0.002325 17394 E( 2 )= -9.2191 eV Re[Sigma]= -13.643030 meV Im[Sigma]= 49.627479 meV Z= 0.997292 lam= 0.002716 17395 E( 3 )= -2.0907 eV Re[Sigma]= 96.623403 meV Im[Sigma]= 145.976251 meV Z= 1.021935 lam= -0.021464 17396 E( 4 )= -2.0907 eV Re[Sigma]= 96.623403 meV Im[Sigma]= 145.976251 meV Z= 1.021935 lam= -0.021464 17397 ------------------------------------------------------------------- 17398 17399 17400 ik = 74 coord.: 0.3333333 0.0000000 0.1666667 17401 ------------------------------------------------------------------- 17402 E( 1 )= -18.6527 eV Re[Sigma]= -59.014040 meV Im[Sigma]= 43.223118 meV Z= 1.007620 lam= -0.007562 17403 E( 2 )= -6.9063 eV Re[Sigma]= -10.958213 meV Im[Sigma]= 102.188628 meV Z= 1.018021 lam= -0.017702 17404 E( 3 )= -3.2910 eV Re[Sigma]= 47.271882 meV Im[Sigma]= 167.530613 meV Z= 1.035891 lam= -0.034648 17405 E( 4 )= -2.6027 eV Re[Sigma]= 80.473556 meV Im[Sigma]= 167.235170 meV Z= 1.042446 lam= -0.040718 17406 ------------------------------------------------------------------- 17407 17408 17409 ik = 75 coord.: 0.3333333 0.0000000 0.3333333 17410 ------------------------------------------------------------------- 17411 E( 1 )= -17.3646 eV Re[Sigma]= -58.928953 meV Im[Sigma]= 42.126802 meV Z= 0.994716 lam= 0.005312 17412 E( 2 )= -6.7590 eV Re[Sigma]= -15.655760 meV Im[Sigma]= 108.547653 meV Z= 1.011615 lam= -0.011482 17413 E( 3 )= -5.2110 eV Re[Sigma]= 2.860190 meV Im[Sigma]= 106.352555 meV Z= 1.019113 lam= -0.018755 17414 E( 4 )= -5.2110 eV Re[Sigma]= 2.860190 meV Im[Sigma]= 106.352555 meV Z= 1.019113 lam= -0.018755 17415 ------------------------------------------------------------------- 17416 17417 17418 ik = 76 coord.: 0.3333333 0.0000000 0.5000000 17419 ------------------------------------------------------------------- 17420 E( 1 )= -14.5793 eV Re[Sigma]= -37.305759 meV Im[Sigma]= 56.075832 meV Z= 1.000191 lam= -0.000191 17421 E( 2 )= -10.2664 eV Re[Sigma]= -12.714472 meV Im[Sigma]= 56.832838 meV Z= 1.000355 lam= -0.000355 17422 E( 3 )= -7.2955 eV Re[Sigma]= -10.546308 meV Im[Sigma]= 82.755943 meV Z= 1.018010 lam= -0.017692 17423 E( 4 )= -5.9070 eV Re[Sigma]= -5.241565 meV Im[Sigma]= 80.025232 meV Z= 1.002837 lam= -0.002829 17424 ------------------------------------------------------------------- 17425 17426 17427 ik = 77 coord.: 0.3333333 0.0000000 0.6666667 17428 ------------------------------------------------------------------- 17429 E( 1 )= -13.7489 eV Re[Sigma]= -39.580420 meV Im[Sigma]= 60.621226 meV Z= 1.003810 lam= -0.003796 17430 E( 2 )= -10.6632 eV Re[Sigma]= -15.301391 meV Im[Sigma]= 65.093925 meV Z= 1.006752 lam= -0.006706 17431 E( 3 )= -9.4579 eV Re[Sigma]= 2.604444 meV Im[Sigma]= 39.545424 meV Z= 0.995881 lam= 0.004136 17432 E( 4 )= -4.5555 eV Re[Sigma]= 12.355373 meV Im[Sigma]= 124.563492 meV Z= 1.016622 lam= -0.016350 17433 ------------------------------------------------------------------- 17434 17435 17436 ik = 78 coord.: 0.3333333 0.0000000 0.8333333 17437 ------------------------------------------------------------------- 17438 E( 1 )= -16.6105 eV Re[Sigma]= -54.622057 meV Im[Sigma]= 68.210161 meV Z= 1.015079 lam= -0.014855 17439 E( 2 )= -10.7517 eV Re[Sigma]= -7.103319 meV Im[Sigma]= 57.852805 meV Z= 1.005376 lam= -0.005347 17440 E( 3 )= -5.2472 eV Re[Sigma]= 1.340368 meV Im[Sigma]= 120.236488 meV Z= 1.022394 lam= -0.021904 17441 E( 4 )= -2.6593 eV Re[Sigma]= 72.264085 meV Im[Sigma]= 163.895588 meV Z= 1.043274 lam= -0.041479 17442 ------------------------------------------------------------------- 17443 17444 17445 ik = 79 coord.: 0.3333333 0.1666667 0.0000000 17446 ------------------------------------------------------------------- 17447 E( 1 )= -18.6527 eV Re[Sigma]= -59.005276 meV Im[Sigma]= 43.008521 meV Z= 1.007519 lam= -0.007463 17448 E( 2 )= -6.9063 eV Re[Sigma]= -10.492950 meV Im[Sigma]= 103.624205 meV Z= 1.018621 lam= -0.018280 17449 E( 3 )= -3.2910 eV Re[Sigma]= 46.956901 meV Im[Sigma]= 163.845944 meV Z= 1.034365 lam= -0.033223 17450 E( 4 )= -2.6027 eV Re[Sigma]= 80.524549 meV Im[Sigma]= 170.823637 meV Z= 1.043891 lam= -0.042045 17451 ------------------------------------------------------------------- 17452 17453 17454 ik = 80 coord.: 0.3333333 0.1666667 0.1666667 17455 ------------------------------------------------------------------- 17456 E( 1 )= -19.4313 eV Re[Sigma]= -66.034543 meV Im[Sigma]= 34.912214 meV Z= 1.000969 lam= -0.000968 17457 E( 2 )= -5.3692 eV Re[Sigma]= -1.131612 meV Im[Sigma]= 135.236209 meV Z= 1.027486 lam= -0.026751 17458 E( 3 )= -3.4193 eV Re[Sigma]= 47.454169 meV Im[Sigma]= 173.777649 meV Z= 1.035223 lam= -0.034024 17459 E( 4 )= -0.9512 eV Re[Sigma]= 116.887525 meV Im[Sigma]= 86.616768 meV Z= 1.004789 lam= -0.004766 17460 ------------------------------------------------------------------- 17461 17462 17463 ik = 81 coord.: 0.3333333 0.1666667 0.3333333 17464 ------------------------------------------------------------------- 17465 E( 1 )= -18.6527 eV Re[Sigma]= -59.005207 meV Im[Sigma]= 43.008642 meV Z= 1.007519 lam= -0.007463 17466 E( 2 )= -6.9063 eV Re[Sigma]= -10.493116 meV Im[Sigma]= 103.624115 meV Z= 1.018620 lam= -0.018280 17467 E( 3 )= -3.2910 eV Re[Sigma]= 46.956841 meV Im[Sigma]= 163.845723 meV Z= 1.034365 lam= -0.033223 17468 E( 4 )= -2.6027 eV Re[Sigma]= 80.524726 meV Im[Sigma]= 170.823463 meV Z= 1.043891 lam= -0.042045 17469 ------------------------------------------------------------------- 17470 17471 17472 ik = 82 coord.: 0.3333333 0.1666667 0.5000000 17473 ------------------------------------------------------------------- 17474 E( 1 )= -16.2688 eV Re[Sigma]= -48.836100 meV Im[Sigma]= 72.504920 meV Z= 1.014393 lam= -0.014189 17475 E( 2 )= -8.9488 eV Re[Sigma]= -18.613432 meV Im[Sigma]= 50.529891 meV Z= 0.996385 lam= 0.003628 17476 E( 3 )= -6.9060 eV Re[Sigma]= -4.879584 meV Im[Sigma]= 87.562877 meV Z= 1.015486 lam= -0.015250 17477 E( 4 )= -3.9563 eV Re[Sigma]= 26.626070 meV Im[Sigma]= 143.146768 meV Z= 1.024969 lam= -0.024360 17478 ------------------------------------------------------------------- 17479 17480 17481 ik = 83 coord.: 0.3333333 0.1666667 0.6666667 17482 ------------------------------------------------------------------- 17483 E( 1 )= -13.5072 eV Re[Sigma]= -42.809293 meV Im[Sigma]= 61.803727 meV Z= 1.001409 lam= -0.001407 17484 E( 2 )= -11.9153 eV Re[Sigma]= -4.747646 meV Im[Sigma]= 66.398980 meV Z= 1.009667 lam= -0.009575 17485 E( 3 )= -7.7465 eV Re[Sigma]= -18.527575 meV Im[Sigma]= 76.767377 meV Z= 1.006441 lam= -0.006400 17486 E( 4 )= -5.2565 eV Re[Sigma]= 1.744184 meV Im[Sigma]= 111.081677 meV Z= 1.020936 lam= -0.020507 17487 ------------------------------------------------------------------- 17488 17489 17490 ik = 84 coord.: 0.3333333 0.1666667 0.8333333 17491 ------------------------------------------------------------------- 17492 E( 1 )= -16.2688 eV Re[Sigma]= -48.836100 meV Im[Sigma]= 72.504870 meV Z= 1.014393 lam= -0.014189 17493 E( 2 )= -8.9488 eV Re[Sigma]= -18.613436 meV Im[Sigma]= 50.529904 meV Z= 0.996385 lam= 0.003628 17494 E( 3 )= -6.9060 eV Re[Sigma]= -4.879585 meV Im[Sigma]= 87.562951 meV Z= 1.015486 lam= -0.015250 17495 E( 4 )= -3.9563 eV Re[Sigma]= 26.626035 meV Im[Sigma]= 143.146746 meV Z= 1.024969 lam= -0.024360 17496 ------------------------------------------------------------------- 17497 17498 17499 ik = 85 coord.: 0.3333333 0.3333333 0.0000000 17500 ------------------------------------------------------------------- 17501 E( 1 )= -17.3646 eV Re[Sigma]= -58.928940 meV Im[Sigma]= 42.126792 meV Z= 0.994716 lam= 0.005312 17502 E( 2 )= -6.7590 eV Re[Sigma]= -15.655765 meV Im[Sigma]= 108.547726 meV Z= 1.011615 lam= -0.011482 17503 E( 3 )= -5.2110 eV Re[Sigma]= 2.860167 meV Im[Sigma]= 106.352592 meV Z= 1.019113 lam= -0.018755 17504 E( 4 )= -5.2110 eV Re[Sigma]= 2.860167 meV Im[Sigma]= 106.352592 meV Z= 1.019113 lam= -0.018755 17505 ------------------------------------------------------------------- 17506 17507 17508 ik = 86 coord.: 0.3333333 0.3333333 0.1666667 17509 ------------------------------------------------------------------- 17510 E( 1 )= -18.6527 eV Re[Sigma]= -59.013998 meV Im[Sigma]= 43.223072 meV Z= 1.007620 lam= -0.007562 17511 E( 2 )= -6.9063 eV Re[Sigma]= -10.958318 meV Im[Sigma]= 102.188747 meV Z= 1.018021 lam= -0.017702 17512 E( 3 )= -3.2910 eV Re[Sigma]= 47.271829 meV Im[Sigma]= 167.530448 meV Z= 1.035891 lam= -0.034648 17513 E( 4 )= -2.6027 eV Re[Sigma]= 80.473636 meV Im[Sigma]= 167.235134 meV Z= 1.042446 lam= -0.040718 17514 ------------------------------------------------------------------- 17515 17516 17517 ik = 87 coord.: 0.3333333 0.3333333 0.3333333 17518 ------------------------------------------------------------------- 17519 E( 1 )= -18.3978 eV Re[Sigma]= -56.337759 meV Im[Sigma]= 40.533416 meV Z= 1.002330 lam= -0.002325 17520 E( 2 )= -9.2191 eV Re[Sigma]= -13.643097 meV Im[Sigma]= 49.627498 meV Z= 0.997292 lam= 0.002716 17521 E( 3 )= -2.0907 eV Re[Sigma]= 96.623381 meV Im[Sigma]= 145.976106 meV Z= 1.021935 lam= -0.021464 17522 E( 4 )= -2.0907 eV Re[Sigma]= 96.623381 meV Im[Sigma]= 145.976106 meV Z= 1.021935 lam= -0.021464 17523 ------------------------------------------------------------------- 17524 17525 17526 ik = 88 coord.: 0.3333333 0.3333333 0.5000000 17527 ------------------------------------------------------------------- 17528 E( 1 )= -16.6105 eV Re[Sigma]= -54.621997 meV Im[Sigma]= 68.210064 meV Z= 1.015079 lam= -0.014855 17529 E( 2 )= -10.7517 eV Re[Sigma]= -7.103289 meV Im[Sigma]= 57.852776 meV Z= 1.005375 lam= -0.005347 17530 E( 3 )= -5.2472 eV Re[Sigma]= 1.340434 meV Im[Sigma]= 120.236491 meV Z= 1.022394 lam= -0.021904 17531 E( 4 )= -2.6593 eV Re[Sigma]= 72.264120 meV Im[Sigma]= 163.895553 meV Z= 1.043274 lam= -0.041479 17532 ------------------------------------------------------------------- 17533 17534 17535 ik = 89 coord.: 0.3333333 0.3333333 0.6666667 17536 ------------------------------------------------------------------- 17537 E( 1 )= -13.7489 eV Re[Sigma]= -39.580424 meV Im[Sigma]= 60.621226 meV Z= 1.003810 lam= -0.003796 17538 E( 2 )= -10.6632 eV Re[Sigma]= -15.301392 meV Im[Sigma]= 65.093926 meV Z= 1.006752 lam= -0.006706 17539 E( 3 )= -9.4579 eV Re[Sigma]= 2.604447 meV Im[Sigma]= 39.545426 meV Z= 0.995881 lam= 0.004136 17540 E( 4 )= -4.5555 eV Re[Sigma]= 12.355371 meV Im[Sigma]= 124.563492 meV Z= 1.016622 lam= -0.016350 17541 ------------------------------------------------------------------- 17542 17543 17544 ik = 90 coord.: 0.3333333 0.3333333 0.8333333 17545 ------------------------------------------------------------------- 17546 E( 1 )= -14.5793 eV Re[Sigma]= -37.305742 meV Im[Sigma]= 56.075804 meV Z= 1.000191 lam= -0.000191 17547 E( 2 )= -10.2664 eV Re[Sigma]= -12.714480 meV Im[Sigma]= 56.832903 meV Z= 1.000355 lam= -0.000355 17548 E( 3 )= -7.2955 eV Re[Sigma]= -10.546314 meV Im[Sigma]= 82.756009 meV Z= 1.018010 lam= -0.017692 17549 E( 4 )= -5.9070 eV Re[Sigma]= -5.241573 meV Im[Sigma]= 80.025189 meV Z= 1.002837 lam= -0.002829 17550 ------------------------------------------------------------------- 17551 17552 17553 ik = 91 coord.: 0.3333333 0.5000000 0.0000000 17554 ------------------------------------------------------------------- 17555 E( 1 )= -14.5793 eV Re[Sigma]= -37.220647 meV Im[Sigma]= 56.066899 meV Z= 1.000168 lam= -0.000168 17556 E( 2 )= -10.2664 eV Re[Sigma]= -12.333163 meV Im[Sigma]= 57.067497 meV Z= 1.000464 lam= -0.000464 17557 E( 3 )= -7.2955 eV Re[Sigma]= -11.004866 meV Im[Sigma]= 83.963966 meV Z= 1.018399 lam= -0.018067 17558 E( 4 )= -5.9070 eV Re[Sigma]= -4.796059 meV Im[Sigma]= 78.111841 meV Z= 1.002530 lam= -0.002523 17559 ------------------------------------------------------------------- 17560 17561 17562 ik = 92 coord.: 0.3333333 0.5000000 0.1666667 17563 ------------------------------------------------------------------- 17564 E( 1 )= -16.2688 eV Re[Sigma]= -48.721322 meV Im[Sigma]= 72.549982 meV Z= 1.014355 lam= -0.014152 17565 E( 2 )= -8.9488 eV Re[Sigma]= -18.814270 meV Im[Sigma]= 49.833493 meV Z= 0.996141 lam= 0.003874 17566 E( 3 )= -6.9060 eV Re[Sigma]= -4.489419 meV Im[Sigma]= 87.637799 meV Z= 1.015650 lam= -0.015409 17567 E( 4 )= -3.9563 eV Re[Sigma]= 26.725167 meV Im[Sigma]= 142.113757 meV Z= 1.024786 lam= -0.024187 17568 ------------------------------------------------------------------- 17569 17570 17571 ik = 93 coord.: 0.3333333 0.5000000 0.3333333 17572 ------------------------------------------------------------------- 17573 E( 1 )= -16.6105 eV Re[Sigma]= -54.565183 meV Im[Sigma]= 68.248044 meV Z= 1.015117 lam= -0.014892 17574 E( 2 )= -10.7517 eV Re[Sigma]= -7.255562 meV Im[Sigma]= 57.760488 meV Z= 1.005393 lam= -0.005364 17575 E( 3 )= -5.2472 eV Re[Sigma]= 0.487832 meV Im[Sigma]= 121.320234 meV Z= 1.022859 lam= -0.022348 17576 E( 4 )= -2.6593 eV Re[Sigma]= 70.741105 meV Im[Sigma]= 161.647726 meV Z= 1.042872 lam= -0.041109 17577 ------------------------------------------------------------------- 17578 17579 17580 ik = 94 coord.: 0.3333333 0.5000000 0.5000000 17581 ------------------------------------------------------------------- 17582 E( 1 )= -15.5565 eV Re[Sigma]= -40.205814 meV Im[Sigma]= 62.539581 meV Z= 1.004137 lam= -0.004120 17583 E( 2 )= -12.4383 eV Re[Sigma]= -11.484176 meV Im[Sigma]= 65.234617 meV Z= 1.008652 lam= -0.008578 17584 E( 3 )= -4.5379 eV Re[Sigma]= 12.755311 meV Im[Sigma]= 134.098704 meV Z= 1.018132 lam= -0.017809 17585 E( 4 )= -3.8929 eV Re[Sigma]= 24.528737 meV Im[Sigma]= 142.415242 meV Z= 1.025045 lam= -0.024433 17586 ------------------------------------------------------------------- 17587 17588 17589 ik = 95 coord.: 0.3333333 0.5000000 0.6666667 17590 ------------------------------------------------------------------- 17591 E( 1 )= -13.5072 eV Re[Sigma]= -42.809299 meV Im[Sigma]= 61.803725 meV Z= 1.001409 lam= -0.001407 17592 E( 2 )= -11.9153 eV Re[Sigma]= -4.747648 meV Im[Sigma]= 66.398985 meV Z= 1.009667 lam= -0.009575 17593 E( 3 )= -7.7465 eV Re[Sigma]= -18.527575 meV Im[Sigma]= 76.767377 meV Z= 1.006441 lam= -0.006400 17594 E( 4 )= -5.2565 eV Re[Sigma]= 1.744183 meV Im[Sigma]= 111.081674 meV Z= 1.020936 lam= -0.020507 17595 ------------------------------------------------------------------- 17596 17597 17598 ik = 96 coord.: 0.3333333 0.5000000 0.8333333 17599 ------------------------------------------------------------------- 17600 E( 1 )= -12.0052 eV Re[Sigma]= -24.871192 meV Im[Sigma]= 79.955098 meV Z= 1.015946 lam= -0.015696 17601 E( 2 )= -11.7636 eV Re[Sigma]= -23.492637 meV Im[Sigma]= 75.574444 meV Z= 1.006778 lam= -0.006733 17602 E( 3 )= -8.4117 eV Re[Sigma]= -8.339303 meV Im[Sigma]= 41.486564 meV Z= 0.992729 lam= 0.007324 17603 E( 4 )= -7.0563 eV Re[Sigma]= -3.462621 meV Im[Sigma]= 78.067277 meV Z= 1.016948 lam= -0.016665 17604 ------------------------------------------------------------------- 17605 17606 17607 ik = 97 coord.: 0.3333333 0.6666667 0.0000000 17608 ------------------------------------------------------------------- 17609 E( 1 )= -13.7489 eV Re[Sigma]= -39.525224 meV Im[Sigma]= 60.328142 meV Z= 1.003539 lam= -0.003526 17610 E( 2 )= -10.6632 eV Re[Sigma]= -14.928369 meV Im[Sigma]= 64.847270 meV Z= 1.006733 lam= -0.006688 17611 E( 3 )= -9.4579 eV Re[Sigma]= 2.042299 meV Im[Sigma]= 40.766752 meV Z= 0.996246 lam= 0.003769 17612 E( 4 )= -4.5555 eV Re[Sigma]= 11.675365 meV Im[Sigma]= 121.275768 meV Z= 1.015918 lam= -0.015669 17613 ------------------------------------------------------------------- 17614 17615 17616 ik = 98 coord.: 0.3333333 0.6666667 0.1666667 17617 ------------------------------------------------------------------- 17618 E( 1 )= -13.5072 eV Re[Sigma]= -42.541197 meV Im[Sigma]= 61.499904 meV Z= 1.001086 lam= -0.001085 17619 E( 2 )= -11.9153 eV Re[Sigma]= -4.454891 meV Im[Sigma]= 66.905511 meV Z= 1.010113 lam= -0.010012 17620 E( 3 )= -7.7465 eV Re[Sigma]= -18.849557 meV Im[Sigma]= 76.189054 meV Z= 1.006297 lam= -0.006257 17621 E( 4 )= -5.2565 eV Re[Sigma]= 3.263529 meV Im[Sigma]= 108.408959 meV Z= 1.020209 lam= -0.019809 17622 ------------------------------------------------------------------- 17623 17624 17625 ik = 99 coord.: 0.3333333 0.6666667 0.3333333 17626 ------------------------------------------------------------------- 17627 E( 1 )= -13.7489 eV Re[Sigma]= -39.525241 meV Im[Sigma]= 60.328195 meV Z= 1.003539 lam= -0.003526 17628 E( 2 )= -10.6632 eV Re[Sigma]= -14.928300 meV Im[Sigma]= 64.847254 meV Z= 1.006733 lam= -0.006688 17629 E( 3 )= -9.4579 eV Re[Sigma]= 2.042315 meV Im[Sigma]= 40.766779 meV Z= 0.996246 lam= 0.003769 17630 E( 4 )= -4.5555 eV Re[Sigma]= 11.675312 meV Im[Sigma]= 121.275793 meV Z= 1.015918 lam= -0.015669 17631 ------------------------------------------------------------------- 17632 17633 17634 ik = 100 coord.: 0.3333333 0.6666667 0.5000000 17635 ------------------------------------------------------------------- 17636 E( 1 )= -13.5072 eV Re[Sigma]= -42.865610 meV Im[Sigma]= 61.528801 meV Z= 1.001109 lam= -0.001108 17637 E( 2 )= -11.9153 eV Re[Sigma]= -4.501794 meV Im[Sigma]= 67.452527 meV Z= 1.010418 lam= -0.010310 17638 E( 3 )= -7.7465 eV Re[Sigma]= -19.378256 meV Im[Sigma]= 76.057041 meV Z= 1.006225 lam= -0.006186 17639 E( 4 )= -5.2565 eV Re[Sigma]= 2.810799 meV Im[Sigma]= 109.182556 meV Z= 1.020288 lam= -0.019885 17640 ------------------------------------------------------------------- 17641 17642 17643 ik = 101 coord.: 0.3333333 0.6666667 0.6666667 17644 ------------------------------------------------------------------- 17645 E( 1 )= -13.7489 eV Re[Sigma]= -39.580426 meV Im[Sigma]= 60.621226 meV Z= 1.003810 lam= -0.003796 17646 E( 2 )= -10.6632 eV Re[Sigma]= -15.301394 meV Im[Sigma]= 65.093926 meV Z= 1.006752 lam= -0.006706 17647 E( 3 )= -9.4579 eV Re[Sigma]= 2.604448 meV Im[Sigma]= 39.545425 meV Z= 0.995881 lam= 0.004136 17648 E( 4 )= -4.5555 eV Re[Sigma]= 12.355369 meV Im[Sigma]= 124.563489 meV Z= 1.016622 lam= -0.016350 17649 ------------------------------------------------------------------- 17650 17651 17652 ik = 102 coord.: 0.3333333 0.6666667 0.8333333 17653 ------------------------------------------------------------------- 17654 E( 1 )= -13.5072 eV Re[Sigma]= -42.865591 meV Im[Sigma]= 61.528826 meV Z= 1.001109 lam= -0.001108 17655 E( 2 )= -11.9153 eV Re[Sigma]= -4.501808 meV Im[Sigma]= 67.452391 meV Z= 1.010418 lam= -0.010310 17656 E( 3 )= -7.7465 eV Re[Sigma]= -19.378304 meV Im[Sigma]= 76.056989 meV Z= 1.006225 lam= -0.006186 17657 E( 4 )= -5.2565 eV Re[Sigma]= 2.810855 meV Im[Sigma]= 109.182629 meV Z= 1.020288 lam= -0.019885 17658 ------------------------------------------------------------------- 17659 17660 17661 ik = 103 coord.: 0.3333333 0.8333333 0.0000000 17662 ------------------------------------------------------------------- 17663 E( 1 )= -16.6105 eV Re[Sigma]= -54.565168 meV Im[Sigma]= 68.248079 meV Z= 1.015117 lam= -0.014892 17664 E( 2 )= -10.7517 eV Re[Sigma]= -7.255551 meV Im[Sigma]= 57.760378 meV Z= 1.005393 lam= -0.005364 17665 E( 3 )= -5.2472 eV Re[Sigma]= 0.487827 meV Im[Sigma]= 121.320302 meV Z= 1.022859 lam= -0.022348 17666 E( 4 )= -2.6593 eV Re[Sigma]= 70.741088 meV Im[Sigma]= 161.647650 meV Z= 1.042872 lam= -0.041109 17667 ------------------------------------------------------------------- 17668 17669 17670 ik = 104 coord.: 0.3333333 0.8333333 0.1666667 17671 ------------------------------------------------------------------- 17672 E( 1 )= -16.2688 eV Re[Sigma]= -48.721331 meV Im[Sigma]= 72.550034 meV Z= 1.014355 lam= -0.014152 17673 E( 2 )= -8.9488 eV Re[Sigma]= -18.814232 meV Im[Sigma]= 49.833401 meV Z= 0.996141 lam= 0.003874 17674 E( 3 )= -6.9060 eV Re[Sigma]= -4.489390 meV Im[Sigma]= 87.637865 meV Z= 1.015650 lam= -0.015409 17675 E( 4 )= -3.9563 eV Re[Sigma]= 26.725242 meV Im[Sigma]= 142.113698 meV Z= 1.024786 lam= -0.024187 17676 ------------------------------------------------------------------- 17677 17678 17679 ik = 105 coord.: 0.3333333 0.8333333 0.3333333 17680 ------------------------------------------------------------------- 17681 E( 1 )= -14.5793 eV Re[Sigma]= -37.220657 meV Im[Sigma]= 56.067062 meV Z= 1.000168 lam= -0.000168 17682 E( 2 )= -10.2664 eV Re[Sigma]= -12.333128 meV Im[Sigma]= 57.067385 meV Z= 1.000464 lam= -0.000464 17683 E( 3 )= -7.2955 eV Re[Sigma]= -11.004830 meV Im[Sigma]= 83.964171 meV Z= 1.018399 lam= -0.018067 17684 E( 4 )= -5.9070 eV Re[Sigma]= -4.796047 meV Im[Sigma]= 78.111866 meV Z= 1.002530 lam= -0.002523 17685 ------------------------------------------------------------------- 17686 17687 17688 ik = 106 coord.: 0.3333333 0.8333333 0.5000000 17689 ------------------------------------------------------------------- 17690 E( 1 )= -12.0052 eV Re[Sigma]= -24.871145 meV Im[Sigma]= 79.955030 meV Z= 1.015946 lam= -0.015696 17691 E( 2 )= -11.7636 eV Re[Sigma]= -23.492600 meV Im[Sigma]= 75.574379 meV Z= 1.006778 lam= -0.006733 17692 E( 3 )= -8.4117 eV Re[Sigma]= -8.339328 meV Im[Sigma]= 41.486563 meV Z= 0.992729 lam= 0.007325 17693 E( 4 )= -7.0563 eV Re[Sigma]= -3.462603 meV Im[Sigma]= 78.067420 meV Z= 1.016948 lam= -0.016665 17694 ------------------------------------------------------------------- 17695 17696 17697 ik = 107 coord.: 0.3333333 0.8333333 0.6666667 17698 ------------------------------------------------------------------- 17699 E( 1 )= -13.5072 eV Re[Sigma]= -42.809294 meV Im[Sigma]= 61.803722 meV Z= 1.001409 lam= -0.001407 17700 E( 2 )= -11.9153 eV Re[Sigma]= -4.747645 meV Im[Sigma]= 66.398982 meV Z= 1.009667 lam= -0.009575 17701 E( 3 )= -7.7465 eV Re[Sigma]= -18.527574 meV Im[Sigma]= 76.767376 meV Z= 1.006441 lam= -0.006400 17702 E( 4 )= -5.2565 eV Re[Sigma]= 1.744181 meV Im[Sigma]= 111.081671 meV Z= 1.020936 lam= -0.020507 17703 ------------------------------------------------------------------- 17704 17705 17706 ik = 108 coord.: 0.3333333 0.8333333 0.8333333 17707 ------------------------------------------------------------------- 17708 E( 1 )= -15.5565 eV Re[Sigma]= -40.205815 meV Im[Sigma]= 62.539694 meV Z= 1.004137 lam= -0.004120 17709 E( 2 )= -12.4383 eV Re[Sigma]= -11.484177 meV Im[Sigma]= 65.234440 meV Z= 1.008652 lam= -0.008578 17710 E( 3 )= -4.5379 eV Re[Sigma]= 12.755356 meV Im[Sigma]= 134.098671 meV Z= 1.018132 lam= -0.017809 17711 E( 4 )= -3.8929 eV Re[Sigma]= 24.528739 meV Im[Sigma]= 142.415361 meV Z= 1.025045 lam= -0.024433 17712 ------------------------------------------------------------------- 17713 17714 17715 ik = 109 coord.: 0.5000000 0.0000000 0.0000000 17716 ------------------------------------------------------------------- 17717 E( 1 )= -15.6077 eV Re[Sigma]= -40.964985 meV Im[Sigma]= 59.572961 meV Z= 1.004764 lam= -0.004742 17718 E( 2 )= -14.0678 eV Re[Sigma]= -10.055354 meV Im[Sigma]= 62.457813 meV Z= 1.003648 lam= -0.003634 17719 E( 3 )= -2.9614 eV Re[Sigma]= 54.147744 meV Im[Sigma]= 173.017377 meV Z= 1.045793 lam= -0.043788 17720 E( 4 )= -2.9614 eV Re[Sigma]= 54.147744 meV Im[Sigma]= 173.017377 meV Z= 1.045793 lam= -0.043788 17721 ------------------------------------------------------------------- 17722 17723 17724 ik = 110 coord.: 0.5000000 0.0000000 0.1666667 17725 ------------------------------------------------------------------- 17726 E( 1 )= -15.5565 eV Re[Sigma]= -40.205816 meV Im[Sigma]= 62.539694 meV Z= 1.004137 lam= -0.004120 17727 E( 2 )= -12.4383 eV Re[Sigma]= -11.484180 meV Im[Sigma]= 65.234440 meV Z= 1.008652 lam= -0.008578 17728 E( 3 )= -4.5379 eV Re[Sigma]= 12.755356 meV Im[Sigma]= 134.098669 meV Z= 1.018132 lam= -0.017809 17729 E( 4 )= -3.8929 eV Re[Sigma]= 24.528739 meV Im[Sigma]= 142.415361 meV Z= 1.025045 lam= -0.024433 17730 ------------------------------------------------------------------- 17731 17732 17733 ik = 111 coord.: 0.5000000 0.0000000 0.3333333 17734 ------------------------------------------------------------------- 17735 E( 1 )= -14.5793 eV Re[Sigma]= -37.305760 meV Im[Sigma]= 56.075831 meV Z= 1.000191 lam= -0.000191 17736 E( 2 )= -10.2664 eV Re[Sigma]= -12.714475 meV Im[Sigma]= 56.832841 meV Z= 1.000355 lam= -0.000355 17737 E( 3 )= -7.2955 eV Re[Sigma]= -10.546306 meV Im[Sigma]= 82.755940 meV Z= 1.018010 lam= -0.017692 17738 E( 4 )= -5.9070 eV Re[Sigma]= -5.241566 meV Im[Sigma]= 80.025232 meV Z= 1.002837 lam= -0.002829 17739 ------------------------------------------------------------------- 17740 17741 17742 ik = 112 coord.: 0.5000000 0.0000000 0.5000000 17743 ------------------------------------------------------------------- 17744 E( 1 )= -12.8708 eV Re[Sigma]= -28.997303 meV Im[Sigma]= 63.141149 meV Z= 1.000478 lam= -0.000478 17745 E( 2 )= -11.9934 eV Re[Sigma]= -20.805298 meV Im[Sigma]= 78.314539 meV Z= 1.012449 lam= -0.012296 17746 E( 3 )= -6.9896 eV Re[Sigma]= -4.186616 meV Im[Sigma]= 70.000973 meV Z= 1.014673 lam= -0.014460 17747 E( 4 )= -6.9896 eV Re[Sigma]= -4.186616 meV Im[Sigma]= 70.000973 meV Z= 1.014673 lam= -0.014460 17748 ------------------------------------------------------------------- 17749 17750 17751 ik = 113 coord.: 0.5000000 0.0000000 0.6666667 17752 ------------------------------------------------------------------- 17753 E( 1 )= -14.5793 eV Re[Sigma]= -37.305741 meV Im[Sigma]= 56.075805 meV Z= 1.000191 lam= -0.000191 17754 E( 2 )= -10.2664 eV Re[Sigma]= -12.714484 meV Im[Sigma]= 56.832903 meV Z= 1.000355 lam= -0.000355 17755 E( 3 )= -7.2955 eV Re[Sigma]= -10.546315 meV Im[Sigma]= 82.756003 meV Z= 1.018010 lam= -0.017692 17756 E( 4 )= -5.9070 eV Re[Sigma]= -5.241573 meV Im[Sigma]= 80.025193 meV Z= 1.002837 lam= -0.002829 17757 ------------------------------------------------------------------- 17758 17759 17760 ik = 114 coord.: 0.5000000 0.0000000 0.8333333 17761 ------------------------------------------------------------------- 17762 E( 1 )= -15.5565 eV Re[Sigma]= -40.205813 meV Im[Sigma]= 62.539582 meV Z= 1.004137 lam= -0.004120 17763 E( 2 )= -12.4383 eV Re[Sigma]= -11.484176 meV Im[Sigma]= 65.234607 meV Z= 1.008652 lam= -0.008578 17764 E( 3 )= -4.5379 eV Re[Sigma]= 12.755310 meV Im[Sigma]= 134.098712 meV Z= 1.018132 lam= -0.017809 17765 E( 4 )= -3.8929 eV Re[Sigma]= 24.528737 meV Im[Sigma]= 142.415239 meV Z= 1.025045 lam= -0.024433 17766 ------------------------------------------------------------------- 17767 17768 17769 ik = 115 coord.: 0.5000000 0.1666667 0.0000000 17770 ------------------------------------------------------------------- 17771 E( 1 )= -15.5565 eV Re[Sigma]= -40.222954 meV Im[Sigma]= 63.285382 meV Z= 1.004601 lam= -0.004580 17772 E( 2 )= -12.4383 eV Re[Sigma]= -11.336958 meV Im[Sigma]= 65.620706 meV Z= 1.008719 lam= -0.008644 17773 E( 3 )= -4.5379 eV Re[Sigma]= 12.103905 meV Im[Sigma]= 135.508100 meV Z= 1.018357 lam= -0.018026 17774 E( 4 )= -3.8929 eV Re[Sigma]= 24.247022 meV Im[Sigma]= 140.527179 meV Z= 1.024754 lam= -0.024156 17775 ------------------------------------------------------------------- 17776 17777 17778 ik = 116 coord.: 0.5000000 0.1666667 0.1666667 17779 ------------------------------------------------------------------- 17780 E( 1 )= -16.6105 eV Re[Sigma]= -54.622058 meV Im[Sigma]= 68.210161 meV Z= 1.015079 lam= -0.014855 17781 E( 2 )= -10.7517 eV Re[Sigma]= -7.103320 meV Im[Sigma]= 57.852806 meV Z= 1.005376 lam= -0.005347 17782 E( 3 )= -5.2472 eV Re[Sigma]= 1.340370 meV Im[Sigma]= 120.236488 meV Z= 1.022394 lam= -0.021904 17783 E( 4 )= -2.6593 eV Re[Sigma]= 72.264084 meV Im[Sigma]= 163.895585 meV Z= 1.043274 lam= -0.041479 17784 ------------------------------------------------------------------- 17785 17786 17787 ik = 117 coord.: 0.5000000 0.1666667 0.3333333 17788 ------------------------------------------------------------------- 17789 E( 1 )= -16.2688 eV Re[Sigma]= -48.836100 meV Im[Sigma]= 72.504917 meV Z= 1.014393 lam= -0.014189 17790 E( 2 )= -8.9488 eV Re[Sigma]= -18.613433 meV Im[Sigma]= 50.529893 meV Z= 0.996385 lam= 0.003628 17791 E( 3 )= -6.9060 eV Re[Sigma]= -4.879586 meV Im[Sigma]= 87.562879 meV Z= 1.015486 lam= -0.015250 17792 E( 4 )= -3.9563 eV Re[Sigma]= 26.626067 meV Im[Sigma]= 143.146766 meV Z= 1.024969 lam= -0.024360 17793 ------------------------------------------------------------------- 17794 17795 17796 ik = 118 coord.: 0.5000000 0.1666667 0.5000000 17797 ------------------------------------------------------------------- 17798 E( 1 )= -14.5793 eV Re[Sigma]= -37.507252 meV Im[Sigma]= 56.052756 meV Z= 1.000150 lam= -0.000150 17799 E( 2 )= -10.2664 eV Re[Sigma]= -12.769483 meV Im[Sigma]= 57.167941 meV Z= 1.000424 lam= -0.000424 17800 E( 3 )= -7.2955 eV Re[Sigma]= -11.406405 meV Im[Sigma]= 84.736340 meV Z= 1.018885 lam= -0.018535 17801 E( 4 )= -5.9070 eV Re[Sigma]= -5.762731 meV Im[Sigma]= 78.309360 meV Z= 1.002730 lam= -0.002723 17802 ------------------------------------------------------------------- 17803 17804 17805 ik = 119 coord.: 0.5000000 0.1666667 0.6666667 17806 ------------------------------------------------------------------- 17807 E( 1 )= -12.0052 eV Re[Sigma]= -24.871187 meV Im[Sigma]= 79.955093 meV Z= 1.015946 lam= -0.015696 17808 E( 2 )= -11.7636 eV Re[Sigma]= -23.492637 meV Im[Sigma]= 75.574443 meV Z= 1.006778 lam= -0.006733 17809 E( 3 )= -8.4117 eV Re[Sigma]= -8.339304 meV Im[Sigma]= 41.486563 meV Z= 0.992729 lam= 0.007324 17810 E( 4 )= -7.0563 eV Re[Sigma]= -3.462624 meV Im[Sigma]= 78.067280 meV Z= 1.016948 lam= -0.016665 17811 ------------------------------------------------------------------- 17812 17813 17814 ik = 120 coord.: 0.5000000 0.1666667 0.8333333 17815 ------------------------------------------------------------------- 17816 E( 1 )= -13.5072 eV Re[Sigma]= -42.865610 meV Im[Sigma]= 61.528802 meV Z= 1.001109 lam= -0.001108 17817 E( 2 )= -11.9153 eV Re[Sigma]= -4.501796 meV Im[Sigma]= 67.452523 meV Z= 1.010418 lam= -0.010310 17818 E( 3 )= -7.7465 eV Re[Sigma]= -19.378254 meV Im[Sigma]= 76.057035 meV Z= 1.006225 lam= -0.006186 17819 E( 4 )= -5.2565 eV Re[Sigma]= 2.810801 meV Im[Sigma]= 109.182561 meV Z= 1.020288 lam= -0.019885 17820 ------------------------------------------------------------------- 17821 17822 17823 ik = 121 coord.: 0.5000000 0.3333333 0.0000000 17824 ------------------------------------------------------------------- 17825 E( 1 )= -14.5793 eV Re[Sigma]= -37.507222 meV Im[Sigma]= 56.052842 meV Z= 1.000150 lam= -0.000150 17826 E( 2 )= -10.2664 eV Re[Sigma]= -12.769478 meV Im[Sigma]= 57.167897 meV Z= 1.000424 lam= -0.000424 17827 E( 3 )= -7.2955 eV Re[Sigma]= -11.406429 meV Im[Sigma]= 84.736478 meV Z= 1.018885 lam= -0.018535 17828 E( 4 )= -5.9070 eV Re[Sigma]= -5.762706 meV Im[Sigma]= 78.309312 meV Z= 1.002730 lam= -0.002723 17829 ------------------------------------------------------------------- 17830 17831 17832 ik = 122 coord.: 0.5000000 0.3333333 0.1666667 17833 ------------------------------------------------------------------- 17834 E( 1 )= -16.2688 eV Re[Sigma]= -48.836101 meV Im[Sigma]= 72.504871 meV Z= 1.014393 lam= -0.014189 17835 E( 2 )= -8.9488 eV Re[Sigma]= -18.613436 meV Im[Sigma]= 50.529906 meV Z= 0.996385 lam= 0.003628 17836 E( 3 )= -6.9060 eV Re[Sigma]= -4.879585 meV Im[Sigma]= 87.562951 meV Z= 1.015486 lam= -0.015250 17837 E( 4 )= -3.9563 eV Re[Sigma]= 26.626034 meV Im[Sigma]= 143.146740 meV Z= 1.024969 lam= -0.024360 17838 ------------------------------------------------------------------- 17839 17840 17841 ik = 123 coord.: 0.5000000 0.3333333 0.3333333 17842 ------------------------------------------------------------------- 17843 E( 1 )= -16.6105 eV Re[Sigma]= -54.621996 meV Im[Sigma]= 68.210059 meV Z= 1.015079 lam= -0.014855 17844 E( 2 )= -10.7517 eV Re[Sigma]= -7.103285 meV Im[Sigma]= 57.852774 meV Z= 1.005375 lam= -0.005347 17845 E( 3 )= -5.2472 eV Re[Sigma]= 1.340434 meV Im[Sigma]= 120.236497 meV Z= 1.022394 lam= -0.021904 17846 E( 4 )= -2.6593 eV Re[Sigma]= 72.264122 meV Im[Sigma]= 163.895554 meV Z= 1.043274 lam= -0.041479 17847 ------------------------------------------------------------------- 17848 17849 17850 ik = 124 coord.: 0.5000000 0.3333333 0.5000000 17851 ------------------------------------------------------------------- 17852 E( 1 )= -15.5565 eV Re[Sigma]= -40.222885 meV Im[Sigma]= 63.285278 meV Z= 1.004601 lam= -0.004580 17853 E( 2 )= -12.4383 eV Re[Sigma]= -11.336956 meV Im[Sigma]= 65.620661 meV Z= 1.008719 lam= -0.008644 17854 E( 3 )= -4.5379 eV Re[Sigma]= 12.103924 meV Im[Sigma]= 135.508303 meV Z= 1.018357 lam= -0.018026 17855 E( 4 )= -3.8929 eV Re[Sigma]= 24.247074 meV Im[Sigma]= 140.527013 meV Z= 1.024754 lam= -0.024156 17856 ------------------------------------------------------------------- 17857 17858 17859 ik = 125 coord.: 0.5000000 0.3333333 0.6666667 17860 ------------------------------------------------------------------- 17861 E( 1 )= -13.5072 eV Re[Sigma]= -42.865589 meV Im[Sigma]= 61.528823 meV Z= 1.001109 lam= -0.001108 17862 E( 2 )= -11.9153 eV Re[Sigma]= -4.501804 meV Im[Sigma]= 67.452391 meV Z= 1.010418 lam= -0.010310 17863 E( 3 )= -7.7465 eV Re[Sigma]= -19.378303 meV Im[Sigma]= 76.056992 meV Z= 1.006225 lam= -0.006186 17864 E( 4 )= -5.2565 eV Re[Sigma]= 2.810853 meV Im[Sigma]= 109.182630 meV Z= 1.020288 lam= -0.019885 17865 ------------------------------------------------------------------- 17866 17867 17868 ik = 126 coord.: 0.5000000 0.3333333 0.8333333 17869 ------------------------------------------------------------------- 17870 E( 1 )= -12.0052 eV Re[Sigma]= -24.871147 meV Im[Sigma]= 79.955036 meV Z= 1.015946 lam= -0.015696 17871 E( 2 )= -11.7636 eV Re[Sigma]= -23.492596 meV Im[Sigma]= 75.574378 meV Z= 1.006778 lam= -0.006733 17872 E( 3 )= -8.4117 eV Re[Sigma]= -8.339329 meV Im[Sigma]= 41.486563 meV Z= 0.992729 lam= 0.007325 17873 E( 4 )= -7.0563 eV Re[Sigma]= -3.462605 meV Im[Sigma]= 78.067422 meV Z= 1.016948 lam= -0.016665 17874 ------------------------------------------------------------------- 17875 17876 17877 ik = 127 coord.: 0.5000000 0.5000000 0.0000000 17878 ------------------------------------------------------------------- 17879 E( 1 )= -12.8708 eV Re[Sigma]= -28.997311 meV Im[Sigma]= 63.141154 meV Z= 1.000478 lam= -0.000478 17880 E( 2 )= -11.9934 eV Re[Sigma]= -20.805293 meV Im[Sigma]= 78.314539 meV Z= 1.012449 lam= -0.012296 17881 E( 3 )= -6.9896 eV Re[Sigma]= -4.186616 meV Im[Sigma]= 70.000973 meV Z= 1.014673 lam= -0.014460 17882 E( 4 )= -6.9896 eV Re[Sigma]= -4.186616 meV Im[Sigma]= 70.000973 meV Z= 1.014673 lam= -0.014460 17883 ------------------------------------------------------------------- 17884 17885 17886 ik = 128 coord.: 0.5000000 0.5000000 0.1666667 17887 ------------------------------------------------------------------- 17888 E( 1 )= -14.5793 eV Re[Sigma]= -37.305743 meV Im[Sigma]= 56.075804 meV Z= 1.000191 lam= -0.000191 17889 E( 2 )= -10.2664 eV Re[Sigma]= -12.714481 meV Im[Sigma]= 56.832906 meV Z= 1.000355 lam= -0.000355 17890 E( 3 )= -7.2955 eV Re[Sigma]= -10.546314 meV Im[Sigma]= 82.756003 meV Z= 1.018010 lam= -0.017692 17891 E( 4 )= -5.9070 eV Re[Sigma]= -5.241572 meV Im[Sigma]= 80.025187 meV Z= 1.002837 lam= -0.002829 17892 ------------------------------------------------------------------- 17893 17894 17895 ik = 129 coord.: 0.5000000 0.5000000 0.3333333 17896 ------------------------------------------------------------------- 17897 E( 1 )= -15.5565 eV Re[Sigma]= -40.205813 meV Im[Sigma]= 62.539579 meV Z= 1.004137 lam= -0.004120 17898 E( 2 )= -12.4383 eV Re[Sigma]= -11.484175 meV Im[Sigma]= 65.234615 meV Z= 1.008652 lam= -0.008578 17899 E( 3 )= -4.5379 eV Re[Sigma]= 12.755311 meV Im[Sigma]= 134.098711 meV Z= 1.018132 lam= -0.017809 17900 E( 4 )= -3.8929 eV Re[Sigma]= 24.528736 meV Im[Sigma]= 142.415236 meV Z= 1.025045 lam= -0.024433 17901 ------------------------------------------------------------------- 17902 17903 17904 ik = 130 coord.: 0.5000000 0.5000000 0.5000000 17905 ------------------------------------------------------------------- 17906 E( 1 )= -15.6077 eV Re[Sigma]= -40.964987 meV Im[Sigma]= 59.572963 meV Z= 1.004764 lam= -0.004742 17907 E( 2 )= -14.0678 eV Re[Sigma]= -10.055352 meV Im[Sigma]= 62.457816 meV Z= 1.003648 lam= -0.003634 17908 E( 3 )= -2.9614 eV Re[Sigma]= 54.147744 meV Im[Sigma]= 173.017376 meV Z= 1.045793 lam= -0.043788 17909 E( 4 )= -2.9614 eV Re[Sigma]= 54.147744 meV Im[Sigma]= 173.017376 meV Z= 1.045793 lam= -0.043788 17910 ------------------------------------------------------------------- 17911 17912 17913 ik = 131 coord.: 0.5000000 0.5000000 0.6666667 17914 ------------------------------------------------------------------- 17915 E( 1 )= -15.5565 eV Re[Sigma]= -40.205816 meV Im[Sigma]= 62.539694 meV Z= 1.004137 lam= -0.004120 17916 E( 2 )= -12.4383 eV Re[Sigma]= -11.484177 meV Im[Sigma]= 65.234442 meV Z= 1.008652 lam= -0.008578 17917 E( 3 )= -4.5379 eV Re[Sigma]= 12.755355 meV Im[Sigma]= 134.098671 meV Z= 1.018132 lam= -0.017809 17918 E( 4 )= -3.8929 eV Re[Sigma]= 24.528741 meV Im[Sigma]= 142.415364 meV Z= 1.025045 lam= -0.024433 17919 ------------------------------------------------------------------- 17920 17921 17922 ik = 132 coord.: 0.5000000 0.5000000 0.8333333 17923 ------------------------------------------------------------------- 17924 E( 1 )= -14.5793 eV Re[Sigma]= -37.305759 meV Im[Sigma]= 56.075832 meV Z= 1.000191 lam= -0.000191 17925 E( 2 )= -10.2664 eV Re[Sigma]= -12.714472 meV Im[Sigma]= 56.832841 meV Z= 1.000355 lam= -0.000355 17926 E( 3 )= -7.2955 eV Re[Sigma]= -10.546307 meV Im[Sigma]= 82.755943 meV Z= 1.018010 lam= -0.017692 17927 E( 4 )= -5.9070 eV Re[Sigma]= -5.241567 meV Im[Sigma]= 80.025234 meV Z= 1.002837 lam= -0.002829 17928 ------------------------------------------------------------------- 17929 17930 17931 ik = 133 coord.: 0.5000000 0.6666667 0.0000000 17932 ------------------------------------------------------------------- 17933 E( 1 )= -14.5793 eV Re[Sigma]= -37.507253 meV Im[Sigma]= 56.052758 meV Z= 1.000150 lam= -0.000150 17934 E( 2 )= -10.2664 eV Re[Sigma]= -12.769485 meV Im[Sigma]= 57.167944 meV Z= 1.000424 lam= -0.000424 17935 E( 3 )= -7.2955 eV Re[Sigma]= -11.406407 meV Im[Sigma]= 84.736339 meV Z= 1.018885 lam= -0.018535 17936 E( 4 )= -5.9070 eV Re[Sigma]= -5.762731 meV Im[Sigma]= 78.309363 meV Z= 1.002730 lam= -0.002723 17937 ------------------------------------------------------------------- 17938 17939 17940 ik = 134 coord.: 0.5000000 0.6666667 0.1666667 17941 ------------------------------------------------------------------- 17942 E( 1 )= -12.0052 eV Re[Sigma]= -24.871190 meV Im[Sigma]= 79.955095 meV Z= 1.015946 lam= -0.015696 17943 E( 2 )= -11.7636 eV Re[Sigma]= -23.492639 meV Im[Sigma]= 75.574444 meV Z= 1.006778 lam= -0.006733 17944 E( 3 )= -8.4117 eV Re[Sigma]= -8.339301 meV Im[Sigma]= 41.486562 meV Z= 0.992729 lam= 0.007324 17945 E( 4 )= -7.0563 eV Re[Sigma]= -3.462621 meV Im[Sigma]= 78.067280 meV Z= 1.016948 lam= -0.016665 17946 ------------------------------------------------------------------- 17947 17948 17949 ik = 135 coord.: 0.5000000 0.6666667 0.3333333 17950 ------------------------------------------------------------------- 17951 E( 1 )= -13.5072 eV Re[Sigma]= -42.865612 meV Im[Sigma]= 61.528800 meV Z= 1.001109 lam= -0.001108 17952 E( 2 )= -11.9153 eV Re[Sigma]= -4.501798 meV Im[Sigma]= 67.452525 meV Z= 1.010418 lam= -0.010310 17953 E( 3 )= -7.7465 eV Re[Sigma]= -19.378254 meV Im[Sigma]= 76.057036 meV Z= 1.006225 lam= -0.006186 17954 E( 4 )= -5.2565 eV Re[Sigma]= 2.810799 meV Im[Sigma]= 109.182556 meV Z= 1.020288 lam= -0.019885 17955 ------------------------------------------------------------------- 17956 17957 17958 ik = 136 coord.: 0.5000000 0.6666667 0.5000000 17959 ------------------------------------------------------------------- 17960 E( 1 )= -15.5565 eV Re[Sigma]= -40.222956 meV Im[Sigma]= 63.285389 meV Z= 1.004601 lam= -0.004580 17961 E( 2 )= -12.4383 eV Re[Sigma]= -11.336958 meV Im[Sigma]= 65.620701 meV Z= 1.008719 lam= -0.008644 17962 E( 3 )= -4.5379 eV Re[Sigma]= 12.103904 meV Im[Sigma]= 135.508104 meV Z= 1.018357 lam= -0.018026 17963 E( 4 )= -3.8929 eV Re[Sigma]= 24.247023 meV Im[Sigma]= 140.527183 meV Z= 1.024754 lam= -0.024156 17964 ------------------------------------------------------------------- 17965 17966 17967 ik = 137 coord.: 0.5000000 0.6666667 0.6666667 17968 ------------------------------------------------------------------- 17969 E( 1 )= -16.6105 eV Re[Sigma]= -54.622060 meV Im[Sigma]= 68.210164 meV Z= 1.015079 lam= -0.014855 17970 E( 2 )= -10.7517 eV Re[Sigma]= -7.103319 meV Im[Sigma]= 57.852806 meV Z= 1.005376 lam= -0.005347 17971 E( 3 )= -5.2472 eV Re[Sigma]= 1.340368 meV Im[Sigma]= 120.236493 meV Z= 1.022394 lam= -0.021904 17972 E( 4 )= -2.6593 eV Re[Sigma]= 72.264083 meV Im[Sigma]= 163.895586 meV Z= 1.043274 lam= -0.041479 17973 ------------------------------------------------------------------- 17974 17975 17976 ik = 138 coord.: 0.5000000 0.6666667 0.8333333 17977 ------------------------------------------------------------------- 17978 E( 1 )= -16.2688 eV Re[Sigma]= -48.836099 meV Im[Sigma]= 72.504919 meV Z= 1.014393 lam= -0.014189 17979 E( 2 )= -8.9488 eV Re[Sigma]= -18.613436 meV Im[Sigma]= 50.529894 meV Z= 0.996385 lam= 0.003628 17980 E( 3 )= -6.9060 eV Re[Sigma]= -4.879587 meV Im[Sigma]= 87.562884 meV Z= 1.015486 lam= -0.015250 17981 E( 4 )= -3.9563 eV Re[Sigma]= 26.626066 meV Im[Sigma]= 143.146768 meV Z= 1.024969 lam= -0.024360 17982 ------------------------------------------------------------------- 17983 17984 17985 ik = 139 coord.: 0.5000000 0.8333333 0.0000000 17986 ------------------------------------------------------------------- 17987 E( 1 )= -15.5565 eV Re[Sigma]= -40.222885 meV Im[Sigma]= 63.285275 meV Z= 1.004601 lam= -0.004580 17988 E( 2 )= -12.4383 eV Re[Sigma]= -11.336957 meV Im[Sigma]= 65.620664 meV Z= 1.008719 lam= -0.008644 17989 E( 3 )= -4.5379 eV Re[Sigma]= 12.103920 meV Im[Sigma]= 135.508291 meV Z= 1.018357 lam= -0.018026 17990 E( 4 )= -3.8929 eV Re[Sigma]= 24.247076 meV Im[Sigma]= 140.527017 meV Z= 1.024754 lam= -0.024156 17991 ------------------------------------------------------------------- 17992 17993 17994 ik = 140 coord.: 0.5000000 0.8333333 0.1666667 17995 ------------------------------------------------------------------- 17996 E( 1 )= -13.5072 eV Re[Sigma]= -42.865592 meV Im[Sigma]= 61.528825 meV Z= 1.001109 lam= -0.001108 17997 E( 2 )= -11.9153 eV Re[Sigma]= -4.501806 meV Im[Sigma]= 67.452391 meV Z= 1.010418 lam= -0.010310 17998 E( 3 )= -7.7465 eV Re[Sigma]= -19.378302 meV Im[Sigma]= 76.056983 meV Z= 1.006225 lam= -0.006186 17999 E( 4 )= -5.2565 eV Re[Sigma]= 2.810858 meV Im[Sigma]= 109.182625 meV Z= 1.020288 lam= -0.019885 18000 ------------------------------------------------------------------- 18001 18002 18003 ik = 141 coord.: 0.5000000 0.8333333 0.3333333 18004 ------------------------------------------------------------------- 18005 E( 1 )= -12.0052 eV Re[Sigma]= -24.871145 meV Im[Sigma]= 79.955031 meV Z= 1.015946 lam= -0.015696 18006 E( 2 )= -11.7636 eV Re[Sigma]= -23.492602 meV Im[Sigma]= 75.574380 meV Z= 1.006778 lam= -0.006733 18007 E( 3 )= -8.4117 eV Re[Sigma]= -8.339326 meV Im[Sigma]= 41.486558 meV Z= 0.992729 lam= 0.007325 18008 E( 4 )= -7.0563 eV Re[Sigma]= -3.462604 meV Im[Sigma]= 78.067422 meV Z= 1.016948 lam= -0.016665 18009 ------------------------------------------------------------------- 18010 18011 18012 ik = 142 coord.: 0.5000000 0.8333333 0.5000000 18013 ------------------------------------------------------------------- 18014 E( 1 )= -14.5793 eV Re[Sigma]= -37.507221 meV Im[Sigma]= 56.052843 meV Z= 1.000150 lam= -0.000150 18015 E( 2 )= -10.2664 eV Re[Sigma]= -12.769479 meV Im[Sigma]= 57.167894 meV Z= 1.000424 lam= -0.000424 18016 E( 3 )= -7.2955 eV Re[Sigma]= -11.406429 meV Im[Sigma]= 84.736471 meV Z= 1.018885 lam= -0.018535 18017 E( 4 )= -5.9070 eV Re[Sigma]= -5.762707 meV Im[Sigma]= 78.309319 meV Z= 1.002730 lam= -0.002723 18018 ------------------------------------------------------------------- 18019 18020 18021 ik = 143 coord.: 0.5000000 0.8333333 0.6666667 18022 ------------------------------------------------------------------- 18023 E( 1 )= -16.2688 eV Re[Sigma]= -48.836102 meV Im[Sigma]= 72.504873 meV Z= 1.014393 lam= -0.014189 18024 E( 2 )= -8.9488 eV Re[Sigma]= -18.613441 meV Im[Sigma]= 50.529905 meV Z= 0.996385 lam= 0.003628 18025 E( 3 )= -6.9060 eV Re[Sigma]= -4.879584 meV Im[Sigma]= 87.562942 meV Z= 1.015486 lam= -0.015250 18026 E( 4 )= -3.9563 eV Re[Sigma]= 26.626032 meV Im[Sigma]= 143.146744 meV Z= 1.024969 lam= -0.024360 18027 ------------------------------------------------------------------- 18028 18029 18030 ik = 144 coord.: 0.5000000 0.8333333 0.8333333 18031 ------------------------------------------------------------------- 18032 E( 1 )= -16.6105 eV Re[Sigma]= -54.621996 meV Im[Sigma]= 68.210062 meV Z= 1.015079 lam= -0.014855 18033 E( 2 )= -10.7517 eV Re[Sigma]= -7.103290 meV Im[Sigma]= 57.852773 meV Z= 1.005375 lam= -0.005347 18034 E( 3 )= -5.2472 eV Re[Sigma]= 1.340436 meV Im[Sigma]= 120.236492 meV Z= 1.022394 lam= -0.021904 18035 E( 4 )= -2.6593 eV Re[Sigma]= 72.264121 meV Im[Sigma]= 163.895559 meV Z= 1.043274 lam= -0.041479 18036 ------------------------------------------------------------------- 18037 18038 18039 ik = 145 coord.: 0.6666667 0.0000000 0.0000000 18040 ------------------------------------------------------------------- 18041 E( 1 )= -18.3978 eV Re[Sigma]= -56.337757 meV Im[Sigma]= 40.533415 meV Z= 1.002330 lam= -0.002325 18042 E( 2 )= -9.2191 eV Re[Sigma]= -13.643096 meV Im[Sigma]= 49.627497 meV Z= 0.997292 lam= 0.002716 18043 E( 3 )= -2.0907 eV Re[Sigma]= 96.623382 meV Im[Sigma]= 145.976111 meV Z= 1.021935 lam= -0.021464 18044 E( 4 )= -2.0907 eV Re[Sigma]= 96.623382 meV Im[Sigma]= 145.976111 meV Z= 1.021935 lam= -0.021464 18045 ------------------------------------------------------------------- 18046 18047 18048 ik = 146 coord.: 0.6666667 0.0000000 0.1666667 18049 ------------------------------------------------------------------- 18050 E( 1 )= -16.6105 eV Re[Sigma]= -54.621998 meV Im[Sigma]= 68.210058 meV Z= 1.015079 lam= -0.014855 18051 E( 2 )= -10.7517 eV Re[Sigma]= -7.103287 meV Im[Sigma]= 57.852775 meV Z= 1.005375 lam= -0.005347 18052 E( 3 )= -5.2472 eV Re[Sigma]= 1.340436 meV Im[Sigma]= 120.236494 meV Z= 1.022394 lam= -0.021904 18053 E( 4 )= -2.6593 eV Re[Sigma]= 72.264113 meV Im[Sigma]= 163.895537 meV Z= 1.043274 lam= -0.041479 18054 ------------------------------------------------------------------- 18055 18056 18057 ik = 147 coord.: 0.6666667 0.0000000 0.3333333 18058 ------------------------------------------------------------------- 18059 E( 1 )= -13.7489 eV Re[Sigma]= -39.580428 meV Im[Sigma]= 60.621226 meV Z= 1.003810 lam= -0.003796 18060 E( 2 )= -10.6632 eV Re[Sigma]= -15.301393 meV Im[Sigma]= 65.093925 meV Z= 1.006752 lam= -0.006706 18061 E( 3 )= -9.4579 eV Re[Sigma]= 2.604446 meV Im[Sigma]= 39.545425 meV Z= 0.995881 lam= 0.004136 18062 E( 4 )= -4.5555 eV Re[Sigma]= 12.355370 meV Im[Sigma]= 124.563486 meV Z= 1.016622 lam= -0.016350 18063 ------------------------------------------------------------------- 18064 18065 18066 ik = 148 coord.: 0.6666667 0.0000000 0.5000000 18067 ------------------------------------------------------------------- 18068 E( 1 )= -14.5793 eV Re[Sigma]= -37.305743 meV Im[Sigma]= 56.075805 meV Z= 1.000191 lam= -0.000191 18069 E( 2 )= -10.2664 eV Re[Sigma]= -12.714484 meV Im[Sigma]= 56.832903 meV Z= 1.000355 lam= -0.000355 18070 E( 3 )= -7.2955 eV Re[Sigma]= -10.546316 meV Im[Sigma]= 82.756009 meV Z= 1.018010 lam= -0.017692 18071 E( 4 )= -5.9070 eV Re[Sigma]= -5.241573 meV Im[Sigma]= 80.025195 meV Z= 1.002837 lam= -0.002829 18072 ------------------------------------------------------------------- 18073 18074 18075 ik = 149 coord.: 0.6666667 0.0000000 0.6666667 18076 ------------------------------------------------------------------- 18077 E( 1 )= -17.3646 eV Re[Sigma]= -58.928941 meV Im[Sigma]= 42.126792 meV Z= 0.994716 lam= 0.005312 18078 E( 2 )= -6.7590 eV Re[Sigma]= -15.655768 meV Im[Sigma]= 108.547726 meV Z= 1.011615 lam= -0.011482 18079 E( 3 )= -5.2110 eV Re[Sigma]= 2.860164 meV Im[Sigma]= 106.352605 meV Z= 1.019113 lam= -0.018755 18080 E( 4 )= -5.2110 eV Re[Sigma]= 2.860164 meV Im[Sigma]= 106.352605 meV Z= 1.019113 lam= -0.018755 18081 ------------------------------------------------------------------- 18082 18083 18084 ik = 150 coord.: 0.6666667 0.0000000 0.8333333 18085 ------------------------------------------------------------------- 18086 E( 1 )= -18.6527 eV Re[Sigma]= -59.013997 meV Im[Sigma]= 43.223072 meV Z= 1.007620 lam= -0.007562 18087 E( 2 )= -6.9063 eV Re[Sigma]= -10.958320 meV Im[Sigma]= 102.188750 meV Z= 1.018021 lam= -0.017702 18088 E( 3 )= -3.2910 eV Re[Sigma]= 47.271830 meV Im[Sigma]= 167.530460 meV Z= 1.035891 lam= -0.034648 18089 E( 4 )= -2.6027 eV Re[Sigma]= 80.473641 meV Im[Sigma]= 167.235148 meV Z= 1.042446 lam= -0.040718 18090 ------------------------------------------------------------------- 18091 18092 18093 ik = 151 coord.: 0.6666667 0.1666667 0.0000000 18094 ------------------------------------------------------------------- 18095 E( 1 )= -16.6105 eV Re[Sigma]= -54.565184 meV Im[Sigma]= 68.248048 meV Z= 1.015117 lam= -0.014892 18096 E( 2 )= -10.7517 eV Re[Sigma]= -7.255562 meV Im[Sigma]= 57.760483 meV Z= 1.005393 lam= -0.005364 18097 E( 3 )= -5.2472 eV Re[Sigma]= 0.487831 meV Im[Sigma]= 121.320230 meV Z= 1.022859 lam= -0.022348 18098 E( 4 )= -2.6593 eV Re[Sigma]= 70.741108 meV Im[Sigma]= 161.647751 meV Z= 1.042872 lam= -0.041109 18099 ------------------------------------------------------------------- 18100 18101 18102 ik = 152 coord.: 0.6666667 0.1666667 0.1666667 18103 ------------------------------------------------------------------- 18104 E( 1 )= -15.5565 eV Re[Sigma]= -40.205815 meV Im[Sigma]= 62.539581 meV Z= 1.004137 lam= -0.004120 18105 E( 2 )= -12.4383 eV Re[Sigma]= -11.484174 meV Im[Sigma]= 65.234612 meV Z= 1.008652 lam= -0.008578 18106 E( 3 )= -4.5379 eV Re[Sigma]= 12.755308 meV Im[Sigma]= 134.098701 meV Z= 1.018132 lam= -0.017809 18107 E( 4 )= -3.8929 eV Re[Sigma]= 24.528737 meV Im[Sigma]= 142.415242 meV Z= 1.025045 lam= -0.024433 18108 ------------------------------------------------------------------- 18109 18110 18111 ik = 153 coord.: 0.6666667 0.1666667 0.3333333 18112 ------------------------------------------------------------------- 18113 E( 1 )= -13.5072 eV Re[Sigma]= -42.809297 meV Im[Sigma]= 61.803725 meV Z= 1.001409 lam= -0.001407 18114 E( 2 )= -11.9153 eV Re[Sigma]= -4.747646 meV Im[Sigma]= 66.398983 meV Z= 1.009667 lam= -0.009575 18115 E( 3 )= -7.7465 eV Re[Sigma]= -18.527575 meV Im[Sigma]= 76.767378 meV Z= 1.006441 lam= -0.006400 18116 E( 4 )= -5.2565 eV Re[Sigma]= 1.744182 meV Im[Sigma]= 111.081673 meV Z= 1.020936 lam= -0.020507 18117 ------------------------------------------------------------------- 18118 18119 18120 ik = 154 coord.: 0.6666667 0.1666667 0.5000000 18121 ------------------------------------------------------------------- 18122 E( 1 )= -12.0052 eV Re[Sigma]= -24.871190 meV Im[Sigma]= 79.955091 meV Z= 1.015946 lam= -0.015696 18123 E( 2 )= -11.7636 eV Re[Sigma]= -23.492637 meV Im[Sigma]= 75.574446 meV Z= 1.006778 lam= -0.006733 18124 E( 3 )= -8.4117 eV Re[Sigma]= -8.339305 meV Im[Sigma]= 41.486565 meV Z= 0.992729 lam= 0.007324 18125 E( 4 )= -7.0563 eV Re[Sigma]= -3.462622 meV Im[Sigma]= 78.067285 meV Z= 1.016948 lam= -0.016665 18126 ------------------------------------------------------------------- 18127 18128 18129 ik = 155 coord.: 0.6666667 0.1666667 0.6666667 18130 ------------------------------------------------------------------- 18131 E( 1 )= -14.5793 eV Re[Sigma]= -37.220648 meV Im[Sigma]= 56.066899 meV Z= 1.000168 lam= -0.000168 18132 E( 2 )= -10.2664 eV Re[Sigma]= -12.333161 meV Im[Sigma]= 57.067494 meV Z= 1.000464 lam= -0.000464 18133 E( 3 )= -7.2955 eV Re[Sigma]= -11.004876 meV Im[Sigma]= 83.963981 meV Z= 1.018399 lam= -0.018067 18134 E( 4 )= -5.9070 eV Re[Sigma]= -4.796063 meV Im[Sigma]= 78.111845 meV Z= 1.002530 lam= -0.002523 18135 ------------------------------------------------------------------- 18136 18137 18138 ik = 156 coord.: 0.6666667 0.1666667 0.8333333 18139 ------------------------------------------------------------------- 18140 E( 1 )= -16.2688 eV Re[Sigma]= -48.721322 meV Im[Sigma]= 72.549985 meV Z= 1.014355 lam= -0.014152 18141 E( 2 )= -8.9488 eV Re[Sigma]= -18.814268 meV Im[Sigma]= 49.833489 meV Z= 0.996141 lam= 0.003874 18142 E( 3 )= -6.9060 eV Re[Sigma]= -4.489425 meV Im[Sigma]= 87.637817 meV Z= 1.015650 lam= -0.015409 18143 E( 4 )= -3.9563 eV Re[Sigma]= 26.725168 meV Im[Sigma]= 142.113777 meV Z= 1.024786 lam= -0.024187 18144 ------------------------------------------------------------------- 18145 18146 18147 ik = 157 coord.: 0.6666667 0.3333333 0.0000000 18148 ------------------------------------------------------------------- 18149 E( 1 )= -13.7489 eV Re[Sigma]= -39.525242 meV Im[Sigma]= 60.328199 meV Z= 1.003539 lam= -0.003526 18150 E( 2 )= -10.6632 eV Re[Sigma]= -14.928299 meV Im[Sigma]= 64.847254 meV Z= 1.006733 lam= -0.006688 18151 E( 3 )= -9.4579 eV Re[Sigma]= 2.042314 meV Im[Sigma]= 40.766778 meV Z= 0.996246 lam= 0.003769 18152 E( 4 )= -4.5555 eV Re[Sigma]= 11.675312 meV Im[Sigma]= 121.275793 meV Z= 1.015918 lam= -0.015669 18153 ------------------------------------------------------------------- 18154 18155 18156 ik = 158 coord.: 0.6666667 0.3333333 0.1666667 18157 ------------------------------------------------------------------- 18158 E( 1 )= -13.5072 eV Re[Sigma]= -42.865609 meV Im[Sigma]= 61.528802 meV Z= 1.001109 lam= -0.001108 18159 E( 2 )= -11.9153 eV Re[Sigma]= -4.501796 meV Im[Sigma]= 67.452526 meV Z= 1.010418 lam= -0.010310 18160 E( 3 )= -7.7465 eV Re[Sigma]= -19.378254 meV Im[Sigma]= 76.057035 meV Z= 1.006225 lam= -0.006186 18161 E( 4 )= -5.2565 eV Re[Sigma]= 2.810799 meV Im[Sigma]= 109.182559 meV Z= 1.020288 lam= -0.019885 18162 ------------------------------------------------------------------- 18163 18164 18165 ik = 159 coord.: 0.6666667 0.3333333 0.3333333 18166 ------------------------------------------------------------------- 18167 E( 1 )= -13.7489 eV Re[Sigma]= -39.580420 meV Im[Sigma]= 60.621225 meV Z= 1.003810 lam= -0.003796 18168 E( 2 )= -10.6632 eV Re[Sigma]= -15.301392 meV Im[Sigma]= 65.093926 meV Z= 1.006752 lam= -0.006706 18169 E( 3 )= -9.4579 eV Re[Sigma]= 2.604443 meV Im[Sigma]= 39.545425 meV Z= 0.995881 lam= 0.004136 18170 E( 4 )= -4.5555 eV Re[Sigma]= 12.355371 meV Im[Sigma]= 124.563490 meV Z= 1.016622 lam= -0.016350 18171 ------------------------------------------------------------------- 18172 18173 18174 ik = 160 coord.: 0.6666667 0.3333333 0.5000000 18175 ------------------------------------------------------------------- 18176 E( 1 )= -13.5072 eV Re[Sigma]= -42.865588 meV Im[Sigma]= 61.528826 meV Z= 1.001109 lam= -0.001108 18177 E( 2 )= -11.9153 eV Re[Sigma]= -4.501805 meV Im[Sigma]= 67.452386 meV Z= 1.010418 lam= -0.010310 18178 E( 3 )= -7.7465 eV Re[Sigma]= -19.378305 meV Im[Sigma]= 76.056993 meV Z= 1.006225 lam= -0.006186 18179 E( 4 )= -5.2565 eV Re[Sigma]= 2.810855 meV Im[Sigma]= 109.182627 meV Z= 1.020288 lam= -0.019885 18180 ------------------------------------------------------------------- 18181 18182 18183 ik = 161 coord.: 0.6666667 0.3333333 0.6666667 18184 ------------------------------------------------------------------- 18185 E( 1 )= -13.7489 eV Re[Sigma]= -39.525222 meV Im[Sigma]= 60.328140 meV Z= 1.003539 lam= -0.003526 18186 E( 2 )= -10.6632 eV Re[Sigma]= -14.928367 meV Im[Sigma]= 64.847270 meV Z= 1.006733 lam= -0.006688 18187 E( 3 )= -9.4579 eV Re[Sigma]= 2.042294 meV Im[Sigma]= 40.766753 meV Z= 0.996246 lam= 0.003769 18188 E( 4 )= -4.5555 eV Re[Sigma]= 11.675363 meV Im[Sigma]= 121.275767 meV Z= 1.015918 lam= -0.015669 18189 ------------------------------------------------------------------- 18190 18191 18192 ik = 162 coord.: 0.6666667 0.3333333 0.8333333 18193 ------------------------------------------------------------------- 18194 E( 1 )= -13.5072 eV Re[Sigma]= -42.541196 meV Im[Sigma]= 61.499907 meV Z= 1.001086 lam= -0.001085 18195 E( 2 )= -11.9153 eV Re[Sigma]= -4.454890 meV Im[Sigma]= 66.905512 meV Z= 1.010113 lam= -0.010012 18196 E( 3 )= -7.7465 eV Re[Sigma]= -18.849562 meV Im[Sigma]= 76.189057 meV Z= 1.006297 lam= -0.006257 18197 E( 4 )= -5.2565 eV Re[Sigma]= 3.263528 meV Im[Sigma]= 108.408963 meV Z= 1.020209 lam= -0.019809 18198 ------------------------------------------------------------------- 18199 18200 18201 ik = 163 coord.: 0.6666667 0.5000000 0.0000000 18202 ------------------------------------------------------------------- 18203 E( 1 )= -14.5793 eV Re[Sigma]= -37.220657 meV Im[Sigma]= 56.067062 meV Z= 1.000168 lam= -0.000168 18204 E( 2 )= -10.2664 eV Re[Sigma]= -12.333125 meV Im[Sigma]= 57.067390 meV Z= 1.000464 lam= -0.000464 18205 E( 3 )= -7.2955 eV Re[Sigma]= -11.004832 meV Im[Sigma]= 83.964165 meV Z= 1.018399 lam= -0.018067 18206 E( 4 )= -5.9070 eV Re[Sigma]= -4.796047 meV Im[Sigma]= 78.111866 meV Z= 1.002530 lam= -0.002523 18207 ------------------------------------------------------------------- 18208 18209 18210 ik = 164 coord.: 0.6666667 0.5000000 0.1666667 18211 ------------------------------------------------------------------- 18212 E( 1 )= -12.0052 eV Re[Sigma]= -24.871147 meV Im[Sigma]= 79.955038 meV Z= 1.015946 lam= -0.015696 18213 E( 2 )= -11.7636 eV Re[Sigma]= -23.492598 meV Im[Sigma]= 75.574380 meV Z= 1.006778 lam= -0.006733 18214 E( 3 )= -8.4117 eV Re[Sigma]= -8.339328 meV Im[Sigma]= 41.486564 meV Z= 0.992729 lam= 0.007325 18215 E( 4 )= -7.0563 eV Re[Sigma]= -3.462607 meV Im[Sigma]= 78.067425 meV Z= 1.016948 lam= -0.016665 18216 ------------------------------------------------------------------- 18217 18218 18219 ik = 165 coord.: 0.6666667 0.5000000 0.3333333 18220 ------------------------------------------------------------------- 18221 E( 1 )= -13.5072 eV Re[Sigma]= -42.809296 meV Im[Sigma]= 61.803723 meV Z= 1.001409 lam= -0.001407 18222 E( 2 )= -11.9153 eV Re[Sigma]= -4.747646 meV Im[Sigma]= 66.398981 meV Z= 1.009667 lam= -0.009575 18223 E( 3 )= -7.7465 eV Re[Sigma]= -18.527577 meV Im[Sigma]= 76.767380 meV Z= 1.006441 lam= -0.006400 18224 E( 4 )= -5.2565 eV Re[Sigma]= 1.744183 meV Im[Sigma]= 111.081672 meV Z= 1.020936 lam= -0.020507 18225 ------------------------------------------------------------------- 18226 18227 18228 ik = 166 coord.: 0.6666667 0.5000000 0.5000000 18229 ------------------------------------------------------------------- 18230 E( 1 )= -15.5565 eV Re[Sigma]= -40.205816 meV Im[Sigma]= 62.539695 meV Z= 1.004137 lam= -0.004120 18231 E( 2 )= -12.4383 eV Re[Sigma]= -11.484177 meV Im[Sigma]= 65.234437 meV Z= 1.008652 lam= -0.008578 18232 E( 3 )= -4.5379 eV Re[Sigma]= 12.755357 meV Im[Sigma]= 134.098677 meV Z= 1.018132 lam= -0.017809 18233 E( 4 )= -3.8929 eV Re[Sigma]= 24.528741 meV Im[Sigma]= 142.415361 meV Z= 1.025045 lam= -0.024433 18234 ------------------------------------------------------------------- 18235 18236 18237 ik = 167 coord.: 0.6666667 0.5000000 0.6666667 18238 ------------------------------------------------------------------- 18239 E( 1 )= -16.6105 eV Re[Sigma]= -54.565165 meV Im[Sigma]= 68.248076 meV Z= 1.015117 lam= -0.014892 18240 E( 2 )= -10.7517 eV Re[Sigma]= -7.255550 meV Im[Sigma]= 57.760379 meV Z= 1.005393 lam= -0.005364 18241 E( 3 )= -5.2472 eV Re[Sigma]= 0.487828 meV Im[Sigma]= 121.320305 meV Z= 1.022859 lam= -0.022348 18242 E( 4 )= -2.6593 eV Re[Sigma]= 70.741084 meV Im[Sigma]= 161.647645 meV Z= 1.042872 lam= -0.041109 18243 ------------------------------------------------------------------- 18244 18245 18246 ik = 168 coord.: 0.6666667 0.5000000 0.8333333 18247 ------------------------------------------------------------------- 18248 E( 1 )= -16.2688 eV Re[Sigma]= -48.721327 meV Im[Sigma]= 72.550032 meV Z= 1.014355 lam= -0.014152 18249 E( 2 )= -8.9488 eV Re[Sigma]= -18.814230 meV Im[Sigma]= 49.833402 meV Z= 0.996141 lam= 0.003874 18250 E( 3 )= -6.9060 eV Re[Sigma]= -4.489390 meV Im[Sigma]= 87.637862 meV Z= 1.015650 lam= -0.015409 18251 E( 4 )= -3.9563 eV Re[Sigma]= 26.725240 meV Im[Sigma]= 142.113695 meV Z= 1.024786 lam= -0.024187 18252 ------------------------------------------------------------------- 18253 18254 18255 ik = 169 coord.: 0.6666667 0.6666667 0.0000000 18256 ------------------------------------------------------------------- 18257 E( 1 )= -17.3646 eV Re[Sigma]= -58.928951 meV Im[Sigma]= 42.126802 meV Z= 0.994716 lam= 0.005312 18258 E( 2 )= -6.7590 eV Re[Sigma]= -15.655759 meV Im[Sigma]= 108.547653 meV Z= 1.011615 lam= -0.011482 18259 E( 3 )= -5.2110 eV Re[Sigma]= 2.860188 meV Im[Sigma]= 106.352559 meV Z= 1.019113 lam= -0.018755 18260 E( 4 )= -5.2110 eV Re[Sigma]= 2.860188 meV Im[Sigma]= 106.352559 meV Z= 1.019113 lam= -0.018755 18261 ------------------------------------------------------------------- 18262 18263 18264 ik = 170 coord.: 0.6666667 0.6666667 0.1666667 18265 ------------------------------------------------------------------- 18266 E( 1 )= -14.5793 eV Re[Sigma]= -37.305760 meV Im[Sigma]= 56.075832 meV Z= 1.000191 lam= -0.000191 18267 E( 2 )= -10.2664 eV Re[Sigma]= -12.714474 meV Im[Sigma]= 56.832842 meV Z= 1.000355 lam= -0.000355 18268 E( 3 )= -7.2955 eV Re[Sigma]= -10.546306 meV Im[Sigma]= 82.755948 meV Z= 1.018010 lam= -0.017692 18269 E( 4 )= -5.9070 eV Re[Sigma]= -5.241566 meV Im[Sigma]= 80.025232 meV Z= 1.002837 lam= -0.002829 18270 ------------------------------------------------------------------- 18271 18272 18273 ik = 171 coord.: 0.6666667 0.6666667 0.3333333 18274 ------------------------------------------------------------------- 18275 E( 1 )= -13.7489 eV Re[Sigma]= -39.580428 meV Im[Sigma]= 60.621227 meV Z= 1.003810 lam= -0.003796 18276 E( 2 )= -10.6632 eV Re[Sigma]= -15.301391 meV Im[Sigma]= 65.093924 meV Z= 1.006752 lam= -0.006706 18277 E( 3 )= -9.4579 eV Re[Sigma]= 2.604447 meV Im[Sigma]= 39.545425 meV Z= 0.995881 lam= 0.004136 18278 E( 4 )= -4.5555 eV Re[Sigma]= 12.355372 meV Im[Sigma]= 124.563491 meV Z= 1.016622 lam= -0.016350 18279 ------------------------------------------------------------------- 18280 18281 18282 ik = 172 coord.: 0.6666667 0.6666667 0.5000000 18283 ------------------------------------------------------------------- 18284 E( 1 )= -16.6105 eV Re[Sigma]= -54.622062 meV Im[Sigma]= 68.210163 meV Z= 1.015079 lam= -0.014855 18285 E( 2 )= -10.7517 eV Re[Sigma]= -7.103318 meV Im[Sigma]= 57.852804 meV Z= 1.005376 lam= -0.005347 18286 E( 3 )= -5.2472 eV Re[Sigma]= 1.340367 meV Im[Sigma]= 120.236494 meV Z= 1.022394 lam= -0.021904 18287 E( 4 )= -2.6593 eV Re[Sigma]= 72.264087 meV Im[Sigma]= 163.895590 meV Z= 1.043274 lam= -0.041479 18288 ------------------------------------------------------------------- 18289 18290 18291 ik = 173 coord.: 0.6666667 0.6666667 0.6666667 18292 ------------------------------------------------------------------- 18293 E( 1 )= -18.3978 eV Re[Sigma]= -56.337868 meV Im[Sigma]= 40.533365 meV Z= 1.002330 lam= -0.002325 18294 E( 2 )= -9.2191 eV Re[Sigma]= -13.643029 meV Im[Sigma]= 49.627479 meV Z= 0.997292 lam= 0.002716 18295 E( 3 )= -2.0907 eV Re[Sigma]= 96.623403 meV Im[Sigma]= 145.976250 meV Z= 1.021935 lam= -0.021464 18296 E( 4 )= -2.0907 eV Re[Sigma]= 96.623403 meV Im[Sigma]= 145.976250 meV Z= 1.021935 lam= -0.021464 18297 ------------------------------------------------------------------- 18298 18299 18300 ik = 174 coord.: 0.6666667 0.6666667 0.8333333 18301 ------------------------------------------------------------------- 18302 E( 1 )= -18.6527 eV Re[Sigma]= -59.014037 meV Im[Sigma]= 43.223116 meV Z= 1.007620 lam= -0.007562 18303 E( 2 )= -6.9063 eV Re[Sigma]= -10.958212 meV Im[Sigma]= 102.188626 meV Z= 1.018021 lam= -0.017702 18304 E( 3 )= -3.2910 eV Re[Sigma]= 47.271880 meV Im[Sigma]= 167.530611 meV Z= 1.035891 lam= -0.034648 18305 E( 4 )= -2.6027 eV Re[Sigma]= 80.473558 meV Im[Sigma]= 167.235175 meV Z= 1.042446 lam= -0.040718 18306 ------------------------------------------------------------------- 18307 18308 18309 ik = 175 coord.: 0.6666667 0.8333333 0.0000000 18310 ------------------------------------------------------------------- 18311 E( 1 )= -18.6527 eV Re[Sigma]= -59.005204 meV Im[Sigma]= 43.008639 meV Z= 1.007519 lam= -0.007463 18312 E( 2 )= -6.9063 eV Re[Sigma]= -10.493115 meV Im[Sigma]= 103.624123 meV Z= 1.018620 lam= -0.018280 18313 E( 3 )= -3.2910 eV Re[Sigma]= 46.956842 meV Im[Sigma]= 163.845734 meV Z= 1.034365 lam= -0.033223 18314 E( 4 )= -2.6027 eV Re[Sigma]= 80.524718 meV Im[Sigma]= 170.823464 meV Z= 1.043891 lam= -0.042045 18315 ------------------------------------------------------------------- 18316 18317 18318 ik = 176 coord.: 0.6666667 0.8333333 0.1666667 18319 ------------------------------------------------------------------- 18320 E( 1 )= -16.2688 eV Re[Sigma]= -48.836102 meV Im[Sigma]= 72.504916 meV Z= 1.014393 lam= -0.014189 18321 E( 2 )= -8.9488 eV Re[Sigma]= -18.613434 meV Im[Sigma]= 50.529895 meV Z= 0.996385 lam= 0.003628 18322 E( 3 )= -6.9060 eV Re[Sigma]= -4.879586 meV Im[Sigma]= 87.562885 meV Z= 1.015486 lam= -0.015250 18323 E( 4 )= -3.9563 eV Re[Sigma]= 26.626065 meV Im[Sigma]= 143.146752 meV Z= 1.024969 lam= -0.024360 18324 ------------------------------------------------------------------- 18325 18326 18327 ik = 177 coord.: 0.6666667 0.8333333 0.3333333 18328 ------------------------------------------------------------------- 18329 E( 1 )= -13.5072 eV Re[Sigma]= -42.809300 meV Im[Sigma]= 61.803727 meV Z= 1.001409 lam= -0.001407 18330 E( 2 )= -11.9153 eV Re[Sigma]= -4.747646 meV Im[Sigma]= 66.398981 meV Z= 1.009667 lam= -0.009575 18331 E( 3 )= -7.7465 eV Re[Sigma]= -18.527575 meV Im[Sigma]= 76.767377 meV Z= 1.006441 lam= -0.006400 18332 E( 4 )= -5.2565 eV Re[Sigma]= 1.744183 meV Im[Sigma]= 111.081667 meV Z= 1.020936 lam= -0.020507 18333 ------------------------------------------------------------------- 18334 18335 18336 ik = 178 coord.: 0.6666667 0.8333333 0.5000000 18337 ------------------------------------------------------------------- 18338 E( 1 )= -16.2688 eV Re[Sigma]= -48.836105 meV Im[Sigma]= 72.504875 meV Z= 1.014393 lam= -0.014189 18339 E( 2 )= -8.9488 eV Re[Sigma]= -18.613437 meV Im[Sigma]= 50.529905 meV Z= 0.996385 lam= 0.003628 18340 E( 3 )= -6.9060 eV Re[Sigma]= -4.879588 meV Im[Sigma]= 87.562942 meV Z= 1.015486 lam= -0.015250 18341 E( 4 )= -3.9563 eV Re[Sigma]= 26.626035 meV Im[Sigma]= 143.146750 meV Z= 1.024969 lam= -0.024360 18342 ------------------------------------------------------------------- 18343 18344 18345 ik = 179 coord.: 0.6666667 0.8333333 0.6666667 18346 ------------------------------------------------------------------- 18347 E( 1 )= -18.6527 eV Re[Sigma]= -59.005277 meV Im[Sigma]= 43.008522 meV Z= 1.007519 lam= -0.007463 18348 E( 2 )= -6.9063 eV Re[Sigma]= -10.492952 meV Im[Sigma]= 103.624197 meV Z= 1.018621 lam= -0.018280 18349 E( 3 )= -3.2910 eV Re[Sigma]= 46.956906 meV Im[Sigma]= 163.845958 meV Z= 1.034365 lam= -0.033223 18350 E( 4 )= -2.6027 eV Re[Sigma]= 80.524545 meV Im[Sigma]= 170.823636 meV Z= 1.043891 lam= -0.042045 18351 ------------------------------------------------------------------- 18352 18353 18354 ik = 180 coord.: 0.6666667 0.8333333 0.8333333 18355 ------------------------------------------------------------------- 18356 E( 1 )= -19.4313 eV Re[Sigma]= -66.034541 meV Im[Sigma]= 34.912214 meV Z= 1.000969 lam= -0.000968 18357 E( 2 )= -5.3692 eV Re[Sigma]= -1.131615 meV Im[Sigma]= 135.236218 meV Z= 1.027486 lam= -0.026751 18358 E( 3 )= -3.4193 eV Re[Sigma]= 47.454171 meV Im[Sigma]= 173.777648 meV Z= 1.035223 lam= -0.034024 18359 E( 4 )= -0.9512 eV Re[Sigma]= 116.887527 meV Im[Sigma]= 86.616773 meV Z= 1.004789 lam= -0.004766 18360 ------------------------------------------------------------------- 18361 18362 18363 ik = 181 coord.: 0.8333333 0.0000000 0.0000000 18364 ------------------------------------------------------------------- 18365 E( 1 )= -20.7958 eV Re[Sigma]= -65.522681 meV Im[Sigma]= 15.299172 meV Z= 0.997612 lam= 0.002394 18366 E( 2 )= -2.5926 eV Re[Sigma]= 91.317197 meV Im[Sigma]= 184.015707 meV Z= 1.046154 lam= -0.044118 18367 E( 3 )= -0.4527 eV Re[Sigma]= 133.605875 meV Im[Sigma]= 76.854517 meV Z= 1.002107 lam= -0.002102 18368 E( 4 )= -0.4527 eV Re[Sigma]= 133.605875 meV Im[Sigma]= 76.854517 meV Z= 1.002107 lam= -0.002102 18369 ------------------------------------------------------------------- 18370 18371 18372 ik = 182 coord.: 0.8333333 0.0000000 0.1666667 18373 ------------------------------------------------------------------- 18374 E( 1 )= -19.4313 eV Re[Sigma]= -66.034542 meV Im[Sigma]= 34.912212 meV Z= 1.000969 lam= -0.000968 18375 E( 2 )= -5.3692 eV Re[Sigma]= -1.131610 meV Im[Sigma]= 135.236217 meV Z= 1.027486 lam= -0.026751 18376 E( 3 )= -3.4193 eV Re[Sigma]= 47.454173 meV Im[Sigma]= 173.777661 meV Z= 1.035223 lam= -0.034024 18377 E( 4 )= -0.9512 eV Re[Sigma]= 116.887509 meV Im[Sigma]= 86.616753 meV Z= 1.004789 lam= -0.004766 18378 ------------------------------------------------------------------- 18379 18380 18381 ik = 183 coord.: 0.8333333 0.0000000 0.3333333 18382 ------------------------------------------------------------------- 18383 E( 1 )= -16.6105 eV Re[Sigma]= -54.622062 meV Im[Sigma]= 68.210161 meV Z= 1.015079 lam= -0.014855 18384 E( 2 )= -10.7517 eV Re[Sigma]= -7.103319 meV Im[Sigma]= 57.852806 meV Z= 1.005376 lam= -0.005347 18385 E( 3 )= -5.2472 eV Re[Sigma]= 1.340371 meV Im[Sigma]= 120.236495 meV Z= 1.022394 lam= -0.021904 18386 E( 4 )= -2.6593 eV Re[Sigma]= 72.264082 meV Im[Sigma]= 163.895575 meV Z= 1.043274 lam= -0.041479 18387 ------------------------------------------------------------------- 18388 18389 18390 ik = 184 coord.: 0.8333333 0.0000000 0.5000000 18391 ------------------------------------------------------------------- 18392 E( 1 )= -15.5565 eV Re[Sigma]= -40.205815 meV Im[Sigma]= 62.539582 meV Z= 1.004137 lam= -0.004120 18393 E( 2 )= -12.4383 eV Re[Sigma]= -11.484174 meV Im[Sigma]= 65.234612 meV Z= 1.008652 lam= -0.008578 18394 E( 3 )= -4.5379 eV Re[Sigma]= 12.755313 meV Im[Sigma]= 134.098718 meV Z= 1.018132 lam= -0.017809 18395 E( 4 )= -3.8929 eV Re[Sigma]= 24.528739 meV Im[Sigma]= 142.415245 meV Z= 1.025045 lam= -0.024433 18396 ------------------------------------------------------------------- 18397 18398 18399 ik = 185 coord.: 0.8333333 0.0000000 0.6666667 18400 ------------------------------------------------------------------- 18401 E( 1 )= -18.6527 eV Re[Sigma]= -59.013999 meV Im[Sigma]= 43.223073 meV Z= 1.007620 lam= -0.007562 18402 E( 2 )= -6.9063 eV Re[Sigma]= -10.958319 meV Im[Sigma]= 102.188746 meV Z= 1.018021 lam= -0.017702 18403 E( 3 )= -3.2910 eV Re[Sigma]= 47.271831 meV Im[Sigma]= 167.530473 meV Z= 1.035891 lam= -0.034648 18404 E( 4 )= -2.6027 eV Re[Sigma]= 80.473648 meV Im[Sigma]= 167.235152 meV Z= 1.042446 lam= -0.040718 18405 ------------------------------------------------------------------- 18406 18407 18408 ik = 186 coord.: 0.8333333 0.0000000 0.8333333 18409 ------------------------------------------------------------------- 18410 E( 1 )= -20.5714 eV Re[Sigma]= -65.353687 meV Im[Sigma]= 17.272081 meV Z= 0.996894 lam= 0.003115 18411 E( 2 )= -1.7294 eV Re[Sigma]= 116.918765 meV Im[Sigma]= 132.881517 meV Z= 1.010075 lam= -0.009975 18412 E( 3 )= -1.5590 eV Re[Sigma]= 114.246008 meV Im[Sigma]= 113.309587 meV Z= 1.005604 lam= -0.005573 18413 E( 4 )= -1.5590 eV Re[Sigma]= 114.246008 meV Im[Sigma]= 113.309587 meV Z= 1.005604 lam= -0.005573 18414 ------------------------------------------------------------------- 18415 18416 18417 ik = 187 coord.: 0.8333333 0.1666667 0.0000000 18418 ------------------------------------------------------------------- 18419 E( 1 )= -19.4313 eV Re[Sigma]= -66.083923 meV Im[Sigma]= 34.876436 meV Z= 1.000936 lam= -0.000935 18420 E( 2 )= -5.3692 eV Re[Sigma]= -2.541102 meV Im[Sigma]= 135.932483 meV Z= 1.027848 lam= -0.027093 18421 E( 3 )= -3.4193 eV Re[Sigma]= 47.611960 meV Im[Sigma]= 170.382655 meV Z= 1.033358 lam= -0.032281 18422 E( 4 )= -0.9512 eV Re[Sigma]= 114.502988 meV Im[Sigma]= 85.833990 meV Z= 1.005284 lam= -0.005257 18423 ------------------------------------------------------------------- 18424 18425 18426 ik = 188 coord.: 0.8333333 0.1666667 0.1666667 18427 ------------------------------------------------------------------- 18428 E( 1 )= -18.6527 eV Re[Sigma]= -59.014000 meV Im[Sigma]= 43.223073 meV Z= 1.007620 lam= -0.007562 18429 E( 2 )= -6.9063 eV Re[Sigma]= -10.958317 meV Im[Sigma]= 102.188750 meV Z= 1.018021 lam= -0.017702 18430 E( 3 )= -3.2910 eV Re[Sigma]= 47.271829 meV Im[Sigma]= 167.530474 meV Z= 1.035891 lam= -0.034648 18431 E( 4 )= -2.6027 eV Re[Sigma]= 80.473633 meV Im[Sigma]= 167.235143 meV Z= 1.042446 lam= -0.040718 18432 ------------------------------------------------------------------- 18433 18434 18435 ik = 189 coord.: 0.8333333 0.1666667 0.3333333 18436 ------------------------------------------------------------------- 18437 E( 1 )= -16.2688 eV Re[Sigma]= -48.836105 meV Im[Sigma]= 72.504874 meV Z= 1.014393 lam= -0.014189 18438 E( 2 )= -8.9488 eV Re[Sigma]= -18.613438 meV Im[Sigma]= 50.529909 meV Z= 0.996385 lam= 0.003628 18439 E( 3 )= -6.9060 eV Re[Sigma]= -4.879589 meV Im[Sigma]= 87.562954 meV Z= 1.015486 lam= -0.015250 18440 E( 4 )= -3.9563 eV Re[Sigma]= 26.626034 meV Im[Sigma]= 143.146733 meV Z= 1.024969 lam= -0.024360 18441 ------------------------------------------------------------------- 18442 18443 18444 ik = 190 coord.: 0.8333333 0.1666667 0.5000000 18445 ------------------------------------------------------------------- 18446 E( 1 )= -13.5072 eV Re[Sigma]= -42.865613 meV Im[Sigma]= 61.528801 meV Z= 1.001109 lam= -0.001108 18447 E( 2 )= -11.9153 eV Re[Sigma]= -4.501796 meV Im[Sigma]= 67.452524 meV Z= 1.010418 lam= -0.010310 18448 E( 3 )= -7.7465 eV Re[Sigma]= -19.378252 meV Im[Sigma]= 76.057039 meV Z= 1.006225 lam= -0.006186 18449 E( 4 )= -5.2565 eV Re[Sigma]= 2.810801 meV Im[Sigma]= 109.182562 meV Z= 1.020288 lam= -0.019885 18450 ------------------------------------------------------------------- 18451 18452 18453 ik = 191 coord.: 0.8333333 0.1666667 0.6666667 18454 ------------------------------------------------------------------- 18455 E( 1 )= -16.2688 eV Re[Sigma]= -48.721323 meV Im[Sigma]= 72.549985 meV Z= 1.014355 lam= -0.014152 18456 E( 2 )= -8.9488 eV Re[Sigma]= -18.814268 meV Im[Sigma]= 49.833488 meV Z= 0.996141 lam= 0.003874 18457 E( 3 )= -6.9060 eV Re[Sigma]= -4.489425 meV Im[Sigma]= 87.637825 meV Z= 1.015650 lam= -0.015409 18458 E( 4 )= -3.9563 eV Re[Sigma]= 26.725171 meV Im[Sigma]= 142.113775 meV Z= 1.024786 lam= -0.024187 18459 ------------------------------------------------------------------- 18460 18461 18462 ik = 192 coord.: 0.8333333 0.1666667 0.8333333 18463 ------------------------------------------------------------------- 18464 E( 1 )= -18.6527 eV Re[Sigma]= -59.103536 meV Im[Sigma]= 43.282931 meV Z= 1.007631 lam= -0.007573 18465 E( 2 )= -6.9063 eV Re[Sigma]= -11.692463 meV Im[Sigma]= 102.512481 meV Z= 1.017928 lam= -0.017613 18466 E( 3 )= -3.2910 eV Re[Sigma]= 46.488163 meV Im[Sigma]= 163.652526 meV Z= 1.034583 lam= -0.033427 18467 E( 4 )= -2.6027 eV Re[Sigma]= 80.229513 meV Im[Sigma]= 166.719609 meV Z= 1.042258 lam= -0.040545 18468 ------------------------------------------------------------------- 18469 18470 18471 ik = 193 coord.: 0.8333333 0.3333333 0.0000000 18472 ------------------------------------------------------------------- 18473 E( 1 )= -16.6105 eV Re[Sigma]= -54.635925 meV Im[Sigma]= 68.663461 meV Z= 1.015239 lam= -0.015010 18474 E( 2 )= -10.7517 eV Re[Sigma]= -7.174064 meV Im[Sigma]= 57.646270 meV Z= 1.005261 lam= -0.005233 18475 E( 3 )= -5.2472 eV Re[Sigma]= 1.807825 meV Im[Sigma]= 119.640287 meV Z= 1.022489 lam= -0.021994 18476 E( 4 )= -2.6593 eV Re[Sigma]= 70.840250 meV Im[Sigma]= 161.383385 meV Z= 1.042851 lam= -0.041090 18477 ------------------------------------------------------------------- 18478 18479 18480 ik = 194 coord.: 0.8333333 0.3333333 0.1666667 18481 ------------------------------------------------------------------- 18482 E( 1 )= -16.2688 eV Re[Sigma]= -48.721325 meV Im[Sigma]= 72.549987 meV Z= 1.014355 lam= -0.014152 18483 E( 2 )= -8.9488 eV Re[Sigma]= -18.814269 meV Im[Sigma]= 49.833492 meV Z= 0.996141 lam= 0.003874 18484 E( 3 )= -6.9060 eV Re[Sigma]= -4.489423 meV Im[Sigma]= 87.637812 meV Z= 1.015650 lam= -0.015409 18485 E( 4 )= -3.9563 eV Re[Sigma]= 26.725166 meV Im[Sigma]= 142.113781 meV Z= 1.024786 lam= -0.024187 18486 ------------------------------------------------------------------- 18487 18488 18489 ik = 195 coord.: 0.8333333 0.3333333 0.3333333 18490 ------------------------------------------------------------------- 18491 E( 1 )= -14.5793 eV Re[Sigma]= -37.305746 meV Im[Sigma]= 56.075805 meV Z= 1.000191 lam= -0.000191 18492 E( 2 )= -10.2664 eV Re[Sigma]= -12.714482 meV Im[Sigma]= 56.832908 meV Z= 1.000355 lam= -0.000355 18493 E( 3 )= -7.2955 eV Re[Sigma]= -10.546318 meV Im[Sigma]= 82.756006 meV Z= 1.018010 lam= -0.017692 18494 E( 4 )= -5.9070 eV Re[Sigma]= -5.241575 meV Im[Sigma]= 80.025195 meV Z= 1.002837 lam= -0.002829 18495 ------------------------------------------------------------------- 18496 18497 18498 ik = 196 coord.: 0.8333333 0.3333333 0.5000000 18499 ------------------------------------------------------------------- 18500 E( 1 )= -12.0052 eV Re[Sigma]= -24.871147 meV Im[Sigma]= 79.955035 meV Z= 1.015946 lam= -0.015696 18501 E( 2 )= -11.7636 eV Re[Sigma]= -23.492597 meV Im[Sigma]= 75.574382 meV Z= 1.006778 lam= -0.006733 18502 E( 3 )= -8.4117 eV Re[Sigma]= -8.339327 meV Im[Sigma]= 41.486561 meV Z= 0.992729 lam= 0.007325 18503 E( 4 )= -7.0563 eV Re[Sigma]= -3.462604 meV Im[Sigma]= 78.067420 meV Z= 1.016948 lam= -0.016665 18504 ------------------------------------------------------------------- 18505 18506 18507 ik = 197 coord.: 0.8333333 0.3333333 0.6666667 18508 ------------------------------------------------------------------- 18509 E( 1 )= -13.5072 eV Re[Sigma]= -42.541195 meV Im[Sigma]= 61.499909 meV Z= 1.001086 lam= -0.001085 18510 E( 2 )= -11.9153 eV Re[Sigma]= -4.454892 meV Im[Sigma]= 66.905512 meV Z= 1.010113 lam= -0.010012 18511 E( 3 )= -7.7465 eV Re[Sigma]= -18.849562 meV Im[Sigma]= 76.189052 meV Z= 1.006297 lam= -0.006257 18512 E( 4 )= -5.2565 eV Re[Sigma]= 3.263534 meV Im[Sigma]= 108.408962 meV Z= 1.020209 lam= -0.019809 18513 ------------------------------------------------------------------- 18514 18515 18516 ik = 198 coord.: 0.8333333 0.3333333 0.8333333 18517 ------------------------------------------------------------------- 18518 E( 1 )= -15.5565 eV Re[Sigma]= -39.865655 meV Im[Sigma]= 63.143769 meV Z= 1.004350 lam= -0.004331 18519 E( 2 )= -12.4383 eV Re[Sigma]= -11.545089 meV Im[Sigma]= 65.716776 meV Z= 1.008844 lam= -0.008767 18520 E( 3 )= -4.5379 eV Re[Sigma]= 13.060175 meV Im[Sigma]= 133.532492 meV Z= 1.018110 lam= -0.017788 18521 E( 4 )= -3.8929 eV Re[Sigma]= 24.408336 meV Im[Sigma]= 139.503388 meV Z= 1.024600 lam= -0.024009 18522 ------------------------------------------------------------------- 18523 18524 18525 ik = 199 coord.: 0.8333333 0.5000000 0.0000000 18526 ------------------------------------------------------------------- 18527 E( 1 )= -15.5565 eV Re[Sigma]= -39.865695 meV Im[Sigma]= 63.143725 meV Z= 1.004350 lam= -0.004331 18528 E( 2 )= -12.4383 eV Re[Sigma]= -11.544987 meV Im[Sigma]= 65.716827 meV Z= 1.008844 lam= -0.008767 18529 E( 3 )= -4.5379 eV Re[Sigma]= 13.060111 meV Im[Sigma]= 133.532507 meV Z= 1.018110 lam= -0.017788 18530 E( 4 )= -3.8929 eV Re[Sigma]= 24.408383 meV Im[Sigma]= 139.503203 meV Z= 1.024600 lam= -0.024009 18531 ------------------------------------------------------------------- 18532 18533 18534 ik = 200 coord.: 0.8333333 0.5000000 0.1666667 18535 ------------------------------------------------------------------- 18536 E( 1 )= -13.5072 eV Re[Sigma]= -42.541198 meV Im[Sigma]= 61.499906 meV Z= 1.001086 lam= -0.001085 18537 E( 2 )= -11.9153 eV Re[Sigma]= -4.454890 meV Im[Sigma]= 66.905514 meV Z= 1.010113 lam= -0.010012 18538 E( 3 )= -7.7465 eV Re[Sigma]= -18.849559 meV Im[Sigma]= 76.189056 meV Z= 1.006297 lam= -0.006257 18539 E( 4 )= -5.2565 eV Re[Sigma]= 3.263530 meV Im[Sigma]= 108.408966 meV Z= 1.020209 lam= -0.019809 18540 ------------------------------------------------------------------- 18541 18542 18543 ik = 201 coord.: 0.8333333 0.5000000 0.3333333 18544 ------------------------------------------------------------------- 18545 E( 1 )= -12.0052 eV Re[Sigma]= -24.871195 meV Im[Sigma]= 79.955096 meV Z= 1.015946 lam= -0.015696 18546 E( 2 )= -11.7636 eV Re[Sigma]= -23.492637 meV Im[Sigma]= 75.574445 meV Z= 1.006778 lam= -0.006733 18547 E( 3 )= -8.4117 eV Re[Sigma]= -8.339303 meV Im[Sigma]= 41.486565 meV Z= 0.992729 lam= 0.007324 18548 E( 4 )= -7.0563 eV Re[Sigma]= -3.462624 meV Im[Sigma]= 78.067282 meV Z= 1.016948 lam= -0.016665 18549 ------------------------------------------------------------------- 18550 18551 18552 ik = 202 coord.: 0.8333333 0.5000000 0.5000000 18553 ------------------------------------------------------------------- 18554 E( 1 )= -14.5793 eV Re[Sigma]= -37.305759 meV Im[Sigma]= 56.075832 meV Z= 1.000191 lam= -0.000191 18555 E( 2 )= -10.2664 eV Re[Sigma]= -12.714472 meV Im[Sigma]= 56.832835 meV Z= 1.000355 lam= -0.000355 18556 E( 3 )= -7.2955 eV Re[Sigma]= -10.546308 meV Im[Sigma]= 82.755953 meV Z= 1.018010 lam= -0.017692 18557 E( 4 )= -5.9070 eV Re[Sigma]= -5.241566 meV Im[Sigma]= 80.025230 meV Z= 1.002837 lam= -0.002829 18558 ------------------------------------------------------------------- 18559 18560 18561 ik = 203 coord.: 0.8333333 0.5000000 0.6666667 18562 ------------------------------------------------------------------- 18563 E( 1 )= -16.2688 eV Re[Sigma]= -48.721327 meV Im[Sigma]= 72.550033 meV Z= 1.014355 lam= -0.014152 18564 E( 2 )= -8.9488 eV Re[Sigma]= -18.814229 meV Im[Sigma]= 49.833399 meV Z= 0.996141 lam= 0.003874 18565 E( 3 )= -6.9060 eV Re[Sigma]= -4.489391 meV Im[Sigma]= 87.637867 meV Z= 1.015650 lam= -0.015409 18566 E( 4 )= -3.9563 eV Re[Sigma]= 26.725243 meV Im[Sigma]= 142.113694 meV Z= 1.024786 lam= -0.024187 18567 ------------------------------------------------------------------- 18568 18569 18570 ik = 204 coord.: 0.8333333 0.5000000 0.8333333 18571 ------------------------------------------------------------------- 18572 E( 1 )= -16.6105 eV Re[Sigma]= -54.635948 meV Im[Sigma]= 68.663388 meV Z= 1.015239 lam= -0.015010 18573 E( 2 )= -10.7517 eV Re[Sigma]= -7.173968 meV Im[Sigma]= 57.646203 meV Z= 1.005261 lam= -0.005233 18574 E( 3 )= -5.2472 eV Re[Sigma]= 1.807877 meV Im[Sigma]= 119.640122 meV Z= 1.022489 lam= -0.021994 18575 E( 4 )= -2.6593 eV Re[Sigma]= 70.840318 meV Im[Sigma]= 161.383291 meV Z= 1.042851 lam= -0.041090 18576 ------------------------------------------------------------------- 18577 18578 18579 ik = 205 coord.: 0.8333333 0.6666667 0.0000000 18580 ------------------------------------------------------------------- 18581 E( 1 )= -18.6527 eV Re[Sigma]= -59.103575 meV Im[Sigma]= 43.282875 meV Z= 1.007631 lam= -0.007573 18582 E( 2 )= -6.9063 eV Re[Sigma]= -11.692422 meV Im[Sigma]= 102.512599 meV Z= 1.017928 lam= -0.017613 18583 E( 3 )= -3.2910 eV Re[Sigma]= 46.488066 meV Im[Sigma]= 163.652236 meV Z= 1.034583 lam= -0.033427 18584 E( 4 )= -2.6027 eV Re[Sigma]= 80.229652 meV Im[Sigma]= 166.719459 meV Z= 1.042258 lam= -0.040545 18585 ------------------------------------------------------------------- 18586 18587 18588 ik = 206 coord.: 0.8333333 0.6666667 0.1666667 18589 ------------------------------------------------------------------- 18590 E( 1 )= -16.2688 eV Re[Sigma]= -48.721329 meV Im[Sigma]= 72.550035 meV Z= 1.014355 lam= -0.014152 18591 E( 2 )= -8.9488 eV Re[Sigma]= -18.814230 meV Im[Sigma]= 49.833402 meV Z= 0.996141 lam= 0.003874 18592 E( 3 )= -6.9060 eV Re[Sigma]= -4.489390 meV Im[Sigma]= 87.637874 meV Z= 1.015650 lam= -0.015409 18593 E( 4 )= -3.9563 eV Re[Sigma]= 26.725244 meV Im[Sigma]= 142.113697 meV Z= 1.024786 lam= -0.024187 18594 ------------------------------------------------------------------- 18595 18596 18597 ik = 207 coord.: 0.8333333 0.6666667 0.3333333 18598 ------------------------------------------------------------------- 18599 E( 1 )= -13.5072 eV Re[Sigma]= -42.865590 meV Im[Sigma]= 61.528826 meV Z= 1.001109 lam= -0.001108 18600 E( 2 )= -11.9153 eV Re[Sigma]= -4.501804 meV Im[Sigma]= 67.452392 meV Z= 1.010418 lam= -0.010310 18601 E( 3 )= -7.7465 eV Re[Sigma]= -19.378305 meV Im[Sigma]= 76.056996 meV Z= 1.006225 lam= -0.006186 18602 E( 4 )= -5.2565 eV Re[Sigma]= 2.810856 meV Im[Sigma]= 109.182633 meV Z= 1.020288 lam= -0.019885 18603 ------------------------------------------------------------------- 18604 18605 18606 ik = 208 coord.: 0.8333333 0.6666667 0.5000000 18607 ------------------------------------------------------------------- 18608 E( 1 )= -16.2688 eV Re[Sigma]= -48.836101 meV Im[Sigma]= 72.504917 meV Z= 1.014393 lam= -0.014189 18609 E( 2 )= -8.9488 eV Re[Sigma]= -18.613433 meV Im[Sigma]= 50.529890 meV Z= 0.996385 lam= 0.003628 18610 E( 3 )= -6.9060 eV Re[Sigma]= -4.879587 meV Im[Sigma]= 87.562888 meV Z= 1.015486 lam= -0.015250 18611 E( 4 )= -3.9563 eV Re[Sigma]= 26.626072 meV Im[Sigma]= 143.146774 meV Z= 1.024969 lam= -0.024360 18612 ------------------------------------------------------------------- 18613 18614 18615 ik = 209 coord.: 0.8333333 0.6666667 0.6666667 18616 ------------------------------------------------------------------- 18617 E( 1 )= -18.6527 eV Re[Sigma]= -59.014038 meV Im[Sigma]= 43.223117 meV Z= 1.007620 lam= -0.007562 18618 E( 2 )= -6.9063 eV Re[Sigma]= -10.958213 meV Im[Sigma]= 102.188626 meV Z= 1.018021 lam= -0.017702 18619 E( 3 )= -3.2910 eV Re[Sigma]= 47.271877 meV Im[Sigma]= 167.530609 meV Z= 1.035891 lam= -0.034648 18620 E( 4 )= -2.6027 eV Re[Sigma]= 80.473569 meV Im[Sigma]= 167.235177 meV Z= 1.042446 lam= -0.040718 18621 ------------------------------------------------------------------- 18622 18623 18624 ik = 210 coord.: 0.8333333 0.6666667 0.8333333 18625 ------------------------------------------------------------------- 18626 E( 1 )= -19.4313 eV Re[Sigma]= -66.083982 meV Im[Sigma]= 34.876424 meV Z= 1.000936 lam= -0.000935 18627 E( 2 )= -5.3692 eV Re[Sigma]= -2.540976 meV Im[Sigma]= 135.932288 meV Z= 1.027848 lam= -0.027093 18628 E( 3 )= -3.4193 eV Re[Sigma]= 47.612012 meV Im[Sigma]= 170.382549 meV Z= 1.033358 lam= -0.032281 18629 E( 4 )= -0.9512 eV Re[Sigma]= 114.502952 meV Im[Sigma]= 85.833966 meV Z= 1.005284 lam= -0.005257 18630 ------------------------------------------------------------------- 18631 18632 18633 ik = 211 coord.: 0.8333333 0.8333333 0.0000000 18634 ------------------------------------------------------------------- 18635 E( 1 )= -20.5714 eV Re[Sigma]= -65.353706 meV Im[Sigma]= 17.272033 meV Z= 0.996894 lam= 0.003115 18636 E( 2 )= -1.7294 eV Re[Sigma]= 116.918720 meV Im[Sigma]= 132.881399 meV Z= 1.010075 lam= -0.009975 18637 E( 3 )= -1.5590 eV Re[Sigma]= 114.245989 meV Im[Sigma]= 113.309565 meV Z= 1.005604 lam= -0.005573 18638 E( 4 )= -1.5590 eV Re[Sigma]= 114.245989 meV Im[Sigma]= 113.309565 meV Z= 1.005604 lam= -0.005573 18639 ------------------------------------------------------------------- 18640 18641 18642 ik = 212 coord.: 0.8333333 0.8333333 0.1666667 18643 ------------------------------------------------------------------- 18644 E( 1 )= -18.6527 eV Re[Sigma]= -59.014038 meV Im[Sigma]= 43.223117 meV Z= 1.007620 lam= -0.007562 18645 E( 2 )= -6.9063 eV Re[Sigma]= -10.958214 meV Im[Sigma]= 102.188632 meV Z= 1.018021 lam= -0.017702 18646 E( 3 )= -3.2910 eV Re[Sigma]= 47.271881 meV Im[Sigma]= 167.530604 meV Z= 1.035891 lam= -0.034648 18647 E( 4 )= -2.6027 eV Re[Sigma]= 80.473559 meV Im[Sigma]= 167.235163 meV Z= 1.042446 lam= -0.040718 18648 ------------------------------------------------------------------- 18649 18650 18651 ik = 213 coord.: 0.8333333 0.8333333 0.3333333 18652 ------------------------------------------------------------------- 18653 E( 1 )= -15.5565 eV Re[Sigma]= -40.205817 meV Im[Sigma]= 62.539696 meV Z= 1.004137 lam= -0.004120 18654 E( 2 )= -12.4383 eV Re[Sigma]= -11.484177 meV Im[Sigma]= 65.234442 meV Z= 1.008652 lam= -0.008578 18655 E( 3 )= -4.5379 eV Re[Sigma]= 12.755357 meV Im[Sigma]= 134.098670 meV Z= 1.018132 lam= -0.017809 18656 E( 4 )= -3.8929 eV Re[Sigma]= 24.528743 meV Im[Sigma]= 142.415364 meV Z= 1.025045 lam= -0.024433 18657 ------------------------------------------------------------------- 18658 18659 18660 ik = 214 coord.: 0.8333333 0.8333333 0.5000000 18661 ------------------------------------------------------------------- 18662 E( 1 )= -16.6105 eV Re[Sigma]= -54.622000 meV Im[Sigma]= 68.210063 meV Z= 1.015079 lam= -0.014855 18663 E( 2 )= -10.7517 eV Re[Sigma]= -7.103284 meV Im[Sigma]= 57.852773 meV Z= 1.005375 lam= -0.005347 18664 E( 3 )= -5.2472 eV Re[Sigma]= 1.340434 meV Im[Sigma]= 120.236494 meV Z= 1.022394 lam= -0.021904 18665 E( 4 )= -2.6593 eV Re[Sigma]= 72.264127 meV Im[Sigma]= 163.895565 meV Z= 1.043274 lam= -0.041479 18666 ------------------------------------------------------------------- 18667 18668 18669 ik = 215 coord.: 0.8333333 0.8333333 0.6666667 18670 ------------------------------------------------------------------- 18671 E( 1 )= -19.4313 eV Re[Sigma]= -66.034544 meV Im[Sigma]= 34.912214 meV Z= 1.000969 lam= -0.000968 18672 E( 2 )= -5.3692 eV Re[Sigma]= -1.131615 meV Im[Sigma]= 135.236213 meV Z= 1.027486 lam= -0.026751 18673 E( 3 )= -3.4193 eV Re[Sigma]= 47.454169 meV Im[Sigma]= 173.777655 meV Z= 1.035223 lam= -0.034024 18674 E( 4 )= -0.9512 eV Re[Sigma]= 116.887534 meV Im[Sigma]= 86.616774 meV Z= 1.004789 lam= -0.004766 18675 ------------------------------------------------------------------- 18676 18677 18678 ik = 216 coord.: 0.8333333 0.8333333 0.8333333 18679 ------------------------------------------------------------------- 18680 E( 1 )= -20.7958 eV Re[Sigma]= -65.522688 meV Im[Sigma]= 15.299124 meV Z= 0.997611 lam= 0.002394 18681 E( 2 )= -2.5926 eV Re[Sigma]= 91.317139 meV Im[Sigma]= 184.015198 meV Z= 1.046154 lam= -0.044118 18682 E( 3 )= -0.4527 eV Re[Sigma]= 133.605950 meV Im[Sigma]= 76.854567 meV Z= 1.002107 lam= -0.002102 18683 E( 4 )= -0.4527 eV Re[Sigma]= 133.605950 meV Im[Sigma]= 76.854567 meV Z= 1.002107 lam= -0.002102 18684 ------------------------------------------------------------------- 18685 18686 1 1 -21.5330 -64.6726 6.8120 0.9934 0.0067 18687 2 1 -20.7958 -65.5227 15.2991 0.9976 0.0024 18688 3 1 -18.3978 -56.3379 40.5334 1.0023 -0.0023 18689 4 1 -15.6077 -40.9650 59.5730 1.0048 -0.0047 18690 5 1 -18.3978 -56.3378 40.5334 1.0023 -0.0023 18691 6 1 -20.7958 -65.5227 15.2992 0.9976 0.0024 18692 7 1 -20.7958 -65.4847 15.4071 0.9977 0.0023 18693 8 1 -20.5714 -65.3537 17.2721 0.9969 0.0031 18694 9 1 -18.6527 -59.0053 43.0085 1.0075 -0.0075 18695 10 1 -15.5565 -40.2230 63.2854 1.0046 -0.0046 18696 11 1 -16.6105 -54.5652 68.2480 1.0151 -0.0149 18697 12 1 -19.4313 -66.0839 34.8764 1.0009 -0.0009 18698 13 1 -18.3978 -56.5798 40.5529 1.0023 -0.0023 18699 14 1 -18.6527 -59.1035 43.2829 1.0076 -0.0076 18700 15 1 -17.3646 -58.9289 42.1268 0.9947 0.0053 18701 16 1 -14.5793 -37.5072 56.0528 1.0002 -0.0002 18702 17 1 -13.7489 -39.5252 60.3282 1.0035 -0.0035 18703 18 1 -16.6105 -54.6359 68.6635 1.0152 -0.0150 18704 19 1 -15.6077 -40.4540 58.9367 1.0042 -0.0042 18705 20 1 -15.5565 -39.8657 63.1438 1.0043 -0.0043 18706 21 1 -14.5793 -37.2207 56.0669 1.0002 -0.0002 18707 22 1 -12.8708 -28.9973 63.1412 1.0005 -0.0005 18708 23 1 -14.5793 -37.2207 56.0671 1.0002 -0.0002 18709 24 1 -15.5565 -39.8657 63.1437 1.0043 -0.0043 18710 25 1 -18.3978 -56.5797 40.5529 1.0023 -0.0023 18711 26 1 -16.6105 -54.6360 68.6634 1.0152 -0.0150 18712 27 1 -13.7489 -39.5252 60.3281 1.0035 -0.0035 18713 28 1 -14.5793 -37.5073 56.0528 1.0002 -0.0002 18714 29 1 -17.3646 -58.9290 42.1268 0.9947 0.0053 18715 30 1 -18.6527 -59.1036 43.2829 1.0076 -0.0076 18716 31 1 -20.7958 -65.4847 15.4070 0.9977 0.0023 18717 32 1 -19.4313 -66.0840 34.8764 1.0009 -0.0009 18718 33 1 -16.6105 -54.5652 68.2481 1.0151 -0.0149 18719 34 1 -15.5565 -40.2229 63.2853 1.0046 -0.0046 18720 35 1 -18.6527 -59.0052 43.0086 1.0075 -0.0075 18721 36 1 -20.5714 -65.3537 17.2720 0.9969 0.0031 18722 37 1 -20.7958 -65.5227 15.2991 0.9976 0.0024 18723 38 1 -20.5714 -65.3537 17.2720 0.9969 0.0031 18724 39 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076 18725 40 1 -15.5565 -40.2058 62.5397 1.0041 -0.0041 18726 41 1 -16.6105 -54.6220 68.2101 1.0151 -0.0149 18727 42 1 -19.4313 -66.0345 34.9122 1.0010 -0.0010 18728 43 1 -20.5714 -65.3537 17.2721 0.9969 0.0031 18729 44 1 -20.7958 -65.5227 15.2992 0.9976 0.0024 18730 45 1 -19.4313 -66.0345 34.9122 1.0010 -0.0010 18731 46 1 -16.6105 -54.6221 68.2102 1.0151 -0.0149 18732 47 1 -15.5565 -40.2058 62.5396 1.0041 -0.0041 18733 48 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076 18734 49 1 -18.6527 -59.1035 43.2829 1.0076 -0.0076 18735 50 1 -19.4313 -66.0839 34.8764 1.0009 -0.0009 18736 51 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076 18737 52 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142 18738 53 1 -13.5072 -42.8656 61.5288 1.0011 -0.0011 18739 54 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142 18740 55 1 -15.5565 -39.8657 63.1438 1.0043 -0.0043 18741 56 1 -16.6105 -54.6359 68.6635 1.0152 -0.0150 18742 57 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142 18743 58 1 -14.5793 -37.3057 56.0758 1.0002 -0.0002 18744 59 1 -12.0052 -24.8712 79.9550 1.0159 -0.0157 18745 60 1 -13.5072 -42.5412 61.4999 1.0011 -0.0011 18746 61 1 -16.6105 -54.6360 68.6634 1.0152 -0.0150 18747 62 1 -15.5565 -39.8657 63.1437 1.0043 -0.0043 18748 63 1 -13.5072 -42.5412 61.4999 1.0011 -0.0011 18749 64 1 -12.0052 -24.8712 79.9551 1.0159 -0.0157 18750 65 1 -14.5793 -37.3058 56.0758 1.0002 -0.0002 18751 66 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142 18752 67 1 -19.4313 -66.0840 34.8764 1.0009 -0.0009 18753 68 1 -18.6527 -59.1036 43.2829 1.0076 -0.0076 18754 69 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142 18755 70 1 -13.5072 -42.8656 61.5288 1.0011 -0.0011 18756 71 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142 18757 72 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076 18758 73 1 -18.3978 -56.3379 40.5334 1.0023 -0.0023 18759 74 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076 18760 75 1 -17.3646 -58.9290 42.1268 0.9947 0.0053 18761 76 1 -14.5793 -37.3058 56.0758 1.0002 -0.0002 18762 77 1 -13.7489 -39.5804 60.6212 1.0038 -0.0038 18763 78 1 -16.6105 -54.6221 68.2102 1.0151 -0.0149 18764 79 1 -18.6527 -59.0053 43.0085 1.0075 -0.0075 18765 80 1 -19.4313 -66.0345 34.9122 1.0010 -0.0010 18766 81 1 -18.6527 -59.0052 43.0086 1.0075 -0.0075 18767 82 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142 18768 83 1 -13.5072 -42.8093 61.8037 1.0014 -0.0014 18769 84 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142 18770 85 1 -17.3646 -58.9289 42.1268 0.9947 0.0053 18771 86 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076 18772 87 1 -18.3978 -56.3378 40.5334 1.0023 -0.0023 18773 88 1 -16.6105 -54.6220 68.2101 1.0151 -0.0149 18774 89 1 -13.7489 -39.5804 60.6212 1.0038 -0.0038 18775 90 1 -14.5793 -37.3057 56.0758 1.0002 -0.0002 18776 91 1 -14.5793 -37.2206 56.0669 1.0002 -0.0002 18777 92 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142 18778 93 1 -16.6105 -54.5652 68.2480 1.0151 -0.0149 18779 94 1 -15.5565 -40.2058 62.5396 1.0041 -0.0041 18780 95 1 -13.5072 -42.8093 61.8037 1.0014 -0.0014 18781 96 1 -12.0052 -24.8712 79.9551 1.0159 -0.0157 18782 97 1 -13.7489 -39.5252 60.3281 1.0035 -0.0035 18783 98 1 -13.5072 -42.5412 61.4999 1.0011 -0.0011 18784 99 1 -13.7489 -39.5252 60.3282 1.0035 -0.0035 18785 100 1 -13.5072 -42.8656 61.5288 1.0011 -0.0011 18786 101 1 -13.7489 -39.5804 60.6212 1.0038 -0.0038 18787 102 1 -13.5072 -42.8656 61.5288 1.0011 -0.0011 18788 103 1 -16.6105 -54.5652 68.2481 1.0151 -0.0149 18789 104 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142 18790 105 1 -14.5793 -37.2207 56.0671 1.0002 -0.0002 18791 106 1 -12.0052 -24.8711 79.9550 1.0159 -0.0157 18792 107 1 -13.5072 -42.8093 61.8037 1.0014 -0.0014 18793 108 1 -15.5565 -40.2058 62.5397 1.0041 -0.0041 18794 109 1 -15.6077 -40.9650 59.5730 1.0048 -0.0047 18795 110 1 -15.5565 -40.2058 62.5397 1.0041 -0.0041 18796 111 1 -14.5793 -37.3058 56.0758 1.0002 -0.0002 18797 112 1 -12.8708 -28.9973 63.1411 1.0005 -0.0005 18798 113 1 -14.5793 -37.3057 56.0758 1.0002 -0.0002 18799 114 1 -15.5565 -40.2058 62.5396 1.0041 -0.0041 18800 115 1 -15.5565 -40.2230 63.2854 1.0046 -0.0046 18801 116 1 -16.6105 -54.6221 68.2102 1.0151 -0.0149 18802 117 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142 18803 118 1 -14.5793 -37.5073 56.0528 1.0002 -0.0002 18804 119 1 -12.0052 -24.8712 79.9551 1.0159 -0.0157 18805 120 1 -13.5072 -42.8656 61.5288 1.0011 -0.0011 18806 121 1 -14.5793 -37.5072 56.0528 1.0002 -0.0002 18807 122 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142 18808 123 1 -16.6105 -54.6220 68.2101 1.0151 -0.0149 18809 124 1 -15.5565 -40.2229 63.2853 1.0046 -0.0046 18810 125 1 -13.5072 -42.8656 61.5288 1.0011 -0.0011 18811 126 1 -12.0052 -24.8711 79.9550 1.0159 -0.0157 18812 127 1 -12.8708 -28.9973 63.1412 1.0005 -0.0005 18813 128 1 -14.5793 -37.3057 56.0758 1.0002 -0.0002 18814 129 1 -15.5565 -40.2058 62.5396 1.0041 -0.0041 18815 130 1 -15.6077 -40.9650 59.5730 1.0048 -0.0047 18816 131 1 -15.5565 -40.2058 62.5397 1.0041 -0.0041 18817 132 1 -14.5793 -37.3058 56.0758 1.0002 -0.0002 18818 133 1 -14.5793 -37.5073 56.0528 1.0002 -0.0002 18819 134 1 -12.0052 -24.8712 79.9551 1.0159 -0.0157 18820 135 1 -13.5072 -42.8656 61.5288 1.0011 -0.0011 18821 136 1 -15.5565 -40.2230 63.2854 1.0046 -0.0046 18822 137 1 -16.6105 -54.6221 68.2102 1.0151 -0.0149 18823 138 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142 18824 139 1 -15.5565 -40.2229 63.2853 1.0046 -0.0046 18825 140 1 -13.5072 -42.8656 61.5288 1.0011 -0.0011 18826 141 1 -12.0052 -24.8711 79.9550 1.0159 -0.0157 18827 142 1 -14.5793 -37.5072 56.0528 1.0002 -0.0002 18828 143 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142 18829 144 1 -16.6105 -54.6220 68.2101 1.0151 -0.0149 18830 145 1 -18.3978 -56.3378 40.5334 1.0023 -0.0023 18831 146 1 -16.6105 -54.6220 68.2101 1.0151 -0.0149 18832 147 1 -13.7489 -39.5804 60.6212 1.0038 -0.0038 18833 148 1 -14.5793 -37.3057 56.0758 1.0002 -0.0002 18834 149 1 -17.3646 -58.9289 42.1268 0.9947 0.0053 18835 150 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076 18836 151 1 -16.6105 -54.5652 68.2480 1.0151 -0.0149 18837 152 1 -15.5565 -40.2058 62.5396 1.0041 -0.0041 18838 153 1 -13.5072 -42.8093 61.8037 1.0014 -0.0014 18839 154 1 -12.0052 -24.8712 79.9551 1.0159 -0.0157 18840 155 1 -14.5793 -37.2206 56.0669 1.0002 -0.0002 18841 156 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142 18842 157 1 -13.7489 -39.5252 60.3282 1.0035 -0.0035 18843 158 1 -13.5072 -42.8656 61.5288 1.0011 -0.0011 18844 159 1 -13.7489 -39.5804 60.6212 1.0038 -0.0038 18845 160 1 -13.5072 -42.8656 61.5288 1.0011 -0.0011 18846 161 1 -13.7489 -39.5252 60.3281 1.0035 -0.0035 18847 162 1 -13.5072 -42.5412 61.4999 1.0011 -0.0011 18848 163 1 -14.5793 -37.2207 56.0671 1.0002 -0.0002 18849 164 1 -12.0052 -24.8711 79.9550 1.0159 -0.0157 18850 165 1 -13.5072 -42.8093 61.8037 1.0014 -0.0014 18851 166 1 -15.5565 -40.2058 62.5397 1.0041 -0.0041 18852 167 1 -16.6105 -54.5652 68.2481 1.0151 -0.0149 18853 168 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142 18854 169 1 -17.3646 -58.9290 42.1268 0.9947 0.0053 18855 170 1 -14.5793 -37.3058 56.0758 1.0002 -0.0002 18856 171 1 -13.7489 -39.5804 60.6212 1.0038 -0.0038 18857 172 1 -16.6105 -54.6221 68.2102 1.0151 -0.0149 18858 173 1 -18.3978 -56.3379 40.5334 1.0023 -0.0023 18859 174 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076 18860 175 1 -18.6527 -59.0052 43.0086 1.0075 -0.0075 18861 176 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142 18862 177 1 -13.5072 -42.8093 61.8037 1.0014 -0.0014 18863 178 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142 18864 179 1 -18.6527 -59.0053 43.0085 1.0075 -0.0075 18865 180 1 -19.4313 -66.0345 34.9122 1.0010 -0.0010 18866 181 1 -20.7958 -65.5227 15.2992 0.9976 0.0024 18867 182 1 -19.4313 -66.0345 34.9122 1.0010 -0.0010 18868 183 1 -16.6105 -54.6221 68.2102 1.0151 -0.0149 18869 184 1 -15.5565 -40.2058 62.5396 1.0041 -0.0041 18870 185 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076 18871 186 1 -20.5714 -65.3537 17.2721 0.9969 0.0031 18872 187 1 -19.4313 -66.0839 34.8764 1.0009 -0.0009 18873 188 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076 18874 189 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142 18875 190 1 -13.5072 -42.8656 61.5288 1.0011 -0.0011 18876 191 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142 18877 192 1 -18.6527 -59.1035 43.2829 1.0076 -0.0076 18878 193 1 -16.6105 -54.6359 68.6635 1.0152 -0.0150 18879 194 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142 18880 195 1 -14.5793 -37.3057 56.0758 1.0002 -0.0002 18881 196 1 -12.0052 -24.8711 79.9550 1.0159 -0.0157 18882 197 1 -13.5072 -42.5412 61.4999 1.0011 -0.0011 18883 198 1 -15.5565 -39.8657 63.1438 1.0043 -0.0043 18884 199 1 -15.5565 -39.8657 63.1437 1.0043 -0.0043 18885 200 1 -13.5072 -42.5412 61.4999 1.0011 -0.0011 18886 201 1 -12.0052 -24.8712 79.9551 1.0159 -0.0157 18887 202 1 -14.5793 -37.3058 56.0758 1.0002 -0.0002 18888 203 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142 18889 204 1 -16.6105 -54.6359 68.6634 1.0152 -0.0150 18890 205 1 -18.6527 -59.1036 43.2829 1.0076 -0.0076 18891 206 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142 18892 207 1 -13.5072 -42.8656 61.5288 1.0011 -0.0011 18893 208 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142 18894 209 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076 18895 210 1 -19.4313 -66.0840 34.8764 1.0009 -0.0009 18896 211 1 -20.5714 -65.3537 17.2720 0.9969 0.0031 18897 212 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076 18898 213 1 -15.5565 -40.2058 62.5397 1.0041 -0.0041 18899 214 1 -16.6105 -54.6220 68.2101 1.0151 -0.0149 18900 215 1 -19.4313 -66.0345 34.9122 1.0010 -0.0010 18901 216 1 -20.7958 -65.5227 15.2991 0.9976 0.0024 18902 18903 1 2 0.3145 144.0793 42.0244 0.9828 0.0175 18904 2 2 -2.5926 91.3171 184.0152 1.0462 -0.0441 18905 3 2 -9.2191 -13.6430 49.6275 0.9973 0.0027 18906 4 2 -14.0678 -10.0553 62.4578 1.0036 -0.0036 18907 5 2 -9.2191 -13.6431 49.6275 0.9973 0.0027 18908 6 2 -2.5926 91.3172 184.0157 1.0462 -0.0441 18909 7 2 -2.5926 90.7706 187.3139 1.0476 -0.0454 18910 8 2 -1.7294 116.9188 132.8815 1.0101 -0.0100 18911 9 2 -6.9063 -10.4930 103.6242 1.0186 -0.0183 18912 10 2 -12.4383 -11.3370 65.6207 1.0087 -0.0086 18913 11 2 -10.7517 -7.2556 57.7605 1.0054 -0.0054 18914 12 2 -5.3692 -2.5411 135.9325 1.0278 -0.0271 18915 13 2 -9.2191 -14.1272 49.3775 0.9971 0.0029 18916 14 2 -6.9063 -11.6925 102.5125 1.0179 -0.0176 18917 15 2 -6.7590 -15.6558 108.5477 1.0116 -0.0115 18918 16 2 -10.2664 -12.7695 57.1679 1.0004 -0.0004 18919 17 2 -10.6632 -14.9283 64.8473 1.0067 -0.0067 18920 18 2 -10.7517 -7.1741 57.6463 1.0053 -0.0052 18921 19 2 -14.0678 -10.7793 63.2226 1.0041 -0.0041 18922 20 2 -12.4383 -11.5451 65.7168 1.0088 -0.0088 18923 21 2 -10.2664 -12.3332 57.0675 1.0005 -0.0005 18924 22 2 -11.9934 -20.8053 78.3145 1.0124 -0.0123 18925 23 2 -10.2664 -12.3331 57.0674 1.0005 -0.0005 18926 24 2 -12.4383 -11.5450 65.7168 1.0088 -0.0088 18927 25 2 -9.2191 -14.1271 49.3775 0.9971 0.0029 18928 26 2 -10.7517 -7.1740 57.6462 1.0053 -0.0052 18929 27 2 -10.6632 -14.9284 64.8473 1.0067 -0.0067 18930 28 2 -10.2664 -12.7695 57.1679 1.0004 -0.0004 18931 29 2 -6.7590 -15.6558 108.5477 1.0116 -0.0115 18932 30 2 -6.9063 -11.6924 102.5126 1.0179 -0.0176 18933 31 2 -2.5926 90.7707 187.3137 1.0476 -0.0454 18934 32 2 -5.3692 -2.5410 135.9323 1.0278 -0.0271 18935 33 2 -10.7517 -7.2555 57.7604 1.0054 -0.0054 18936 34 2 -12.4383 -11.3370 65.6207 1.0087 -0.0086 18937 35 2 -6.9063 -10.4931 103.6241 1.0186 -0.0183 18938 36 2 -1.7294 116.9187 132.8814 1.0101 -0.0100 18939 37 2 -2.5926 91.3171 184.0152 1.0462 -0.0441 18940 38 2 -1.7294 116.9187 132.8814 1.0101 -0.0100 18941 39 2 -6.9063 -10.9582 102.1886 1.0180 -0.0177 18942 40 2 -12.4383 -11.4842 65.2344 1.0087 -0.0086 18943 41 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053 18944 42 2 -5.3692 -1.1316 135.2362 1.0275 -0.0268 18945 43 2 -1.7294 116.9188 132.8815 1.0101 -0.0100 18946 44 2 -2.5926 91.3172 184.0157 1.0462 -0.0441 18947 45 2 -5.3692 -1.1316 135.2362 1.0275 -0.0268 18948 46 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053 18949 47 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086 18950 48 2 -6.9063 -10.9583 102.1887 1.0180 -0.0177 18951 49 2 -6.9063 -11.6925 102.5125 1.0179 -0.0176 18952 50 2 -5.3692 -2.5411 135.9325 1.0278 -0.0271 18953 51 2 -6.9063 -10.9583 102.1888 1.0180 -0.0177 18954 52 2 -8.9488 -18.6134 50.5299 0.9964 0.0036 18955 53 2 -11.9153 -4.5018 67.4525 1.0104 -0.0103 18956 54 2 -8.9488 -18.8143 49.8335 0.9961 0.0039 18957 55 2 -12.4383 -11.5451 65.7168 1.0088 -0.0088 18958 56 2 -10.7517 -7.1741 57.6463 1.0053 -0.0052 18959 57 2 -8.9488 -18.8143 49.8335 0.9961 0.0039 18960 58 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004 18961 59 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067 18962 60 2 -11.9153 -4.4549 66.9055 1.0101 -0.0100 18963 61 2 -10.7517 -7.1740 57.6462 1.0053 -0.0052 18964 62 2 -12.4383 -11.5450 65.7168 1.0088 -0.0088 18965 63 2 -11.9153 -4.4549 66.9055 1.0101 -0.0100 18966 64 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067 18967 65 2 -10.2664 -12.7145 56.8328 1.0004 -0.0004 18968 66 2 -8.9488 -18.8142 49.8334 0.9961 0.0039 18969 67 2 -5.3692 -2.5410 135.9323 1.0278 -0.0271 18970 68 2 -6.9063 -11.6924 102.5126 1.0179 -0.0176 18971 69 2 -8.9488 -18.8142 49.8334 0.9961 0.0039 18972 70 2 -11.9153 -4.5018 67.4524 1.0104 -0.0103 18973 71 2 -8.9488 -18.6134 50.5299 0.9964 0.0036 18974 72 2 -6.9063 -10.9582 102.1886 1.0180 -0.0177 18975 73 2 -9.2191 -13.6430 49.6275 0.9973 0.0027 18976 74 2 -6.9063 -10.9582 102.1886 1.0180 -0.0177 18977 75 2 -6.7590 -15.6558 108.5477 1.0116 -0.0115 18978 76 2 -10.2664 -12.7145 56.8328 1.0004 -0.0004 18979 77 2 -10.6632 -15.3014 65.0939 1.0068 -0.0067 18980 78 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053 18981 79 2 -6.9063 -10.4929 103.6242 1.0186 -0.0183 18982 80 2 -5.3692 -1.1316 135.2362 1.0275 -0.0268 18983 81 2 -6.9063 -10.4931 103.6241 1.0186 -0.0183 18984 82 2 -8.9488 -18.6134 50.5299 0.9964 0.0036 18985 83 2 -11.9153 -4.7476 66.3990 1.0097 -0.0096 18986 84 2 -8.9488 -18.6134 50.5299 0.9964 0.0036 18987 85 2 -6.7590 -15.6558 108.5477 1.0116 -0.0115 18988 86 2 -6.9063 -10.9583 102.1887 1.0180 -0.0177 18989 87 2 -9.2191 -13.6431 49.6275 0.9973 0.0027 18990 88 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053 18991 89 2 -10.6632 -15.3014 65.0939 1.0068 -0.0067 18992 90 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004 18993 91 2 -10.2664 -12.3332 57.0675 1.0005 -0.0005 18994 92 2 -8.9488 -18.8143 49.8335 0.9961 0.0039 18995 93 2 -10.7517 -7.2556 57.7605 1.0054 -0.0054 18996 94 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086 18997 95 2 -11.9153 -4.7476 66.3990 1.0097 -0.0096 18998 96 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067 18999 97 2 -10.6632 -14.9284 64.8473 1.0067 -0.0067 19000 98 2 -11.9153 -4.4549 66.9055 1.0101 -0.0100 19001 99 2 -10.6632 -14.9283 64.8473 1.0067 -0.0067 19002 100 2 -11.9153 -4.5018 67.4525 1.0104 -0.0103 19003 101 2 -10.6632 -15.3014 65.0939 1.0068 -0.0067 19004 102 2 -11.9153 -4.5018 67.4524 1.0104 -0.0103 19005 103 2 -10.7517 -7.2556 57.7604 1.0054 -0.0054 19006 104 2 -8.9488 -18.8142 49.8334 0.9961 0.0039 19007 105 2 -10.2664 -12.3331 57.0674 1.0005 -0.0005 19008 106 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067 19009 107 2 -11.9153 -4.7476 66.3990 1.0097 -0.0096 19010 108 2 -12.4383 -11.4842 65.2344 1.0087 -0.0086 19011 109 2 -14.0678 -10.0554 62.4578 1.0036 -0.0036 19012 110 2 -12.4383 -11.4842 65.2344 1.0087 -0.0086 19013 111 2 -10.2664 -12.7145 56.8328 1.0004 -0.0004 19014 112 2 -11.9934 -20.8053 78.3145 1.0124 -0.0123 19015 113 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004 19016 114 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086 19017 115 2 -12.4383 -11.3370 65.6207 1.0087 -0.0086 19018 116 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053 19019 117 2 -8.9488 -18.6134 50.5299 0.9964 0.0036 19020 118 2 -10.2664 -12.7695 57.1679 1.0004 -0.0004 19021 119 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067 19022 120 2 -11.9153 -4.5018 67.4525 1.0104 -0.0103 19023 121 2 -10.2664 -12.7695 57.1679 1.0004 -0.0004 19024 122 2 -8.9488 -18.6134 50.5299 0.9964 0.0036 19025 123 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053 19026 124 2 -12.4383 -11.3370 65.6207 1.0087 -0.0086 19027 125 2 -11.9153 -4.5018 67.4524 1.0104 -0.0103 19028 126 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067 19029 127 2 -11.9934 -20.8053 78.3145 1.0124 -0.0123 19030 128 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004 19031 129 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086 19032 130 2 -14.0678 -10.0554 62.4578 1.0036 -0.0036 19033 131 2 -12.4383 -11.4842 65.2344 1.0087 -0.0086 19034 132 2 -10.2664 -12.7145 56.8328 1.0004 -0.0004 19035 133 2 -10.2664 -12.7695 57.1679 1.0004 -0.0004 19036 134 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067 19037 135 2 -11.9153 -4.5018 67.4525 1.0104 -0.0103 19038 136 2 -12.4383 -11.3370 65.6207 1.0087 -0.0086 19039 137 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053 19040 138 2 -8.9488 -18.6134 50.5299 0.9964 0.0036 19041 139 2 -12.4383 -11.3370 65.6207 1.0087 -0.0086 19042 140 2 -11.9153 -4.5018 67.4524 1.0104 -0.0103 19043 141 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067 19044 142 2 -10.2664 -12.7695 57.1679 1.0004 -0.0004 19045 143 2 -8.9488 -18.6134 50.5299 0.9964 0.0036 19046 144 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053 19047 145 2 -9.2191 -13.6431 49.6275 0.9973 0.0027 19048 146 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053 19049 147 2 -10.6632 -15.3014 65.0939 1.0068 -0.0067 19050 148 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004 19051 149 2 -6.7590 -15.6558 108.5477 1.0116 -0.0115 19052 150 2 -6.9063 -10.9583 102.1888 1.0180 -0.0177 19053 151 2 -10.7517 -7.2556 57.7605 1.0054 -0.0054 19054 152 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086 19055 153 2 -11.9153 -4.7476 66.3990 1.0097 -0.0096 19056 154 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067 19057 155 2 -10.2664 -12.3332 57.0675 1.0005 -0.0005 19058 156 2 -8.9488 -18.8143 49.8335 0.9961 0.0039 19059 157 2 -10.6632 -14.9283 64.8473 1.0067 -0.0067 19060 158 2 -11.9153 -4.5018 67.4525 1.0104 -0.0103 19061 159 2 -10.6632 -15.3014 65.0939 1.0068 -0.0067 19062 160 2 -11.9153 -4.5018 67.4524 1.0104 -0.0103 19063 161 2 -10.6632 -14.9284 64.8473 1.0067 -0.0067 19064 162 2 -11.9153 -4.4549 66.9055 1.0101 -0.0100 19065 163 2 -10.2664 -12.3331 57.0674 1.0005 -0.0005 19066 164 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067 19067 165 2 -11.9153 -4.7476 66.3990 1.0097 -0.0096 19068 166 2 -12.4383 -11.4842 65.2344 1.0087 -0.0086 19069 167 2 -10.7517 -7.2555 57.7604 1.0054 -0.0054 19070 168 2 -8.9488 -18.8142 49.8334 0.9961 0.0039 19071 169 2 -6.7590 -15.6558 108.5477 1.0116 -0.0115 19072 170 2 -10.2664 -12.7145 56.8328 1.0004 -0.0004 19073 171 2 -10.6632 -15.3014 65.0939 1.0068 -0.0067 19074 172 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053 19075 173 2 -9.2191 -13.6430 49.6275 0.9973 0.0027 19076 174 2 -6.9063 -10.9582 102.1886 1.0180 -0.0177 19077 175 2 -6.9063 -10.4931 103.6241 1.0186 -0.0183 19078 176 2 -8.9488 -18.6134 50.5299 0.9964 0.0036 19079 177 2 -11.9153 -4.7476 66.3990 1.0097 -0.0096 19080 178 2 -8.9488 -18.6134 50.5299 0.9964 0.0036 19081 179 2 -6.9063 -10.4930 103.6242 1.0186 -0.0183 19082 180 2 -5.3692 -1.1316 135.2362 1.0275 -0.0268 19083 181 2 -2.5926 91.3172 184.0157 1.0462 -0.0441 19084 182 2 -5.3692 -1.1316 135.2362 1.0275 -0.0268 19085 183 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053 19086 184 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086 19087 185 2 -6.9063 -10.9583 102.1887 1.0180 -0.0177 19088 186 2 -1.7294 116.9188 132.8815 1.0101 -0.0100 19089 187 2 -5.3692 -2.5411 135.9325 1.0278 -0.0271 19090 188 2 -6.9063 -10.9583 102.1887 1.0180 -0.0177 19091 189 2 -8.9488 -18.6134 50.5299 0.9964 0.0036 19092 190 2 -11.9153 -4.5018 67.4525 1.0104 -0.0103 19093 191 2 -8.9488 -18.8143 49.8335 0.9961 0.0039 19094 192 2 -6.9063 -11.6925 102.5125 1.0179 -0.0176 19095 193 2 -10.7517 -7.1741 57.6463 1.0053 -0.0052 19096 194 2 -8.9488 -18.8143 49.8335 0.9961 0.0039 19097 195 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004 19098 196 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067 19099 197 2 -11.9153 -4.4549 66.9055 1.0101 -0.0100 19100 198 2 -12.4383 -11.5451 65.7168 1.0088 -0.0088 19101 199 2 -12.4383 -11.5450 65.7168 1.0088 -0.0088 19102 200 2 -11.9153 -4.4549 66.9055 1.0101 -0.0100 19103 201 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067 19104 202 2 -10.2664 -12.7145 56.8328 1.0004 -0.0004 19105 203 2 -8.9488 -18.8142 49.8334 0.9961 0.0039 19106 204 2 -10.7517 -7.1740 57.6462 1.0053 -0.0052 19107 205 2 -6.9063 -11.6924 102.5126 1.0179 -0.0176 19108 206 2 -8.9488 -18.8142 49.8334 0.9961 0.0039 19109 207 2 -11.9153 -4.5018 67.4524 1.0104 -0.0103 19110 208 2 -8.9488 -18.6134 50.5299 0.9964 0.0036 19111 209 2 -6.9063 -10.9582 102.1886 1.0180 -0.0177 19112 210 2 -5.3692 -2.5410 135.9323 1.0278 -0.0271 19113 211 2 -1.7294 116.9187 132.8814 1.0101 -0.0100 19114 212 2 -6.9063 -10.9582 102.1886 1.0180 -0.0177 19115 213 2 -12.4383 -11.4842 65.2344 1.0087 -0.0086 19116 214 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053 19117 215 2 -5.3692 -1.1316 135.2362 1.0275 -0.0268 19118 216 2 -2.5926 91.3171 184.0152 1.0462 -0.0441 19119 19120 1 3 0.3145 144.0793 42.0244 0.9828 0.0175 19121 2 3 -0.4527 133.6059 76.8546 1.0021 -0.0021 19122 3 3 -2.0907 96.6234 145.9762 1.0219 -0.0215 19123 4 3 -2.9614 54.1477 173.0174 1.0458 -0.0438 19124 5 3 -2.0907 96.6234 145.9761 1.0219 -0.0215 19125 6 3 -0.4527 133.6059 76.8545 1.0021 -0.0021 19126 7 3 -0.4527 131.2861 74.6321 1.0017 -0.0017 19127 8 3 -1.5590 114.2460 113.3096 1.0056 -0.0056 19128 9 3 -3.2910 46.9569 163.8460 1.0344 -0.0332 19129 10 3 -4.5379 12.1039 135.5081 1.0184 -0.0180 19130 11 3 -5.2472 0.4878 121.3202 1.0229 -0.0223 19131 12 3 -3.4193 47.6120 170.3827 1.0334 -0.0323 19132 13 3 -2.0907 95.2722 142.8491 1.0214 -0.0209 19133 14 3 -3.2910 46.4882 163.6525 1.0346 -0.0334 19134 15 3 -5.2110 2.8602 106.3526 1.0191 -0.0188 19135 16 3 -7.2955 -11.4064 84.7365 1.0189 -0.0185 19136 17 3 -9.4579 2.0423 40.7668 0.9962 0.0038 19137 18 3 -5.2472 1.8078 119.6403 1.0225 -0.0220 19138 19 3 -2.9614 53.1761 169.6943 1.0452 -0.0432 19139 20 3 -4.5379 13.0602 133.5325 1.0181 -0.0178 19140 21 3 -7.2955 -11.0049 83.9640 1.0184 -0.0181 19141 22 3 -6.9896 -4.1866 70.0010 1.0147 -0.0145 19142 23 3 -7.2955 -11.0048 83.9642 1.0184 -0.0181 19143 24 3 -4.5379 13.0601 133.5325 1.0181 -0.0178 19144 25 3 -2.0907 95.2722 142.8489 1.0214 -0.0209 19145 26 3 -5.2472 1.8079 119.6401 1.0225 -0.0220 19146 27 3 -9.4579 2.0423 40.7668 0.9962 0.0038 19147 28 3 -7.2955 -11.4064 84.7363 1.0189 -0.0185 19148 29 3 -5.2110 2.8602 106.3526 1.0191 -0.0188 19149 30 3 -3.2910 46.4881 163.6522 1.0346 -0.0334 19150 31 3 -0.4527 131.2860 74.6321 1.0017 -0.0017 19151 32 3 -3.4193 47.6120 170.3825 1.0334 -0.0323 19152 33 3 -5.2472 0.4878 121.3203 1.0229 -0.0223 19153 34 3 -4.5379 12.1039 135.5083 1.0184 -0.0180 19154 35 3 -3.2910 46.9568 163.8457 1.0344 -0.0332 19155 36 3 -1.5590 114.2460 113.3096 1.0056 -0.0056 19156 37 3 -0.4527 133.6059 76.8546 1.0021 -0.0021 19157 38 3 -1.5590 114.2460 113.3096 1.0056 -0.0056 19158 39 3 -3.2910 47.2719 167.5306 1.0359 -0.0346 19159 40 3 -4.5379 12.7554 134.0987 1.0181 -0.0178 19160 41 3 -5.2472 1.3404 120.2365 1.0224 -0.0219 19161 42 3 -3.4193 47.4542 173.7777 1.0352 -0.0340 19162 43 3 -1.5590 114.2460 113.3096 1.0056 -0.0056 19163 44 3 -0.4527 133.6059 76.8545 1.0021 -0.0021 19164 45 3 -3.4193 47.4542 173.7777 1.0352 -0.0340 19165 46 3 -5.2472 1.3404 120.2365 1.0224 -0.0219 19166 47 3 -4.5379 12.7553 134.0987 1.0181 -0.0178 19167 48 3 -3.2910 47.2718 167.5305 1.0359 -0.0346 19168 49 3 -3.2910 46.4882 163.6525 1.0346 -0.0334 19169 50 3 -3.4193 47.6120 170.3827 1.0334 -0.0323 19170 51 3 -3.2910 47.2718 167.5305 1.0359 -0.0346 19171 52 3 -6.9060 -4.8796 87.5630 1.0155 -0.0153 19172 53 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062 19173 54 3 -6.9060 -4.4894 87.6378 1.0157 -0.0154 19174 55 3 -4.5379 13.0602 133.5325 1.0181 -0.0178 19175 56 3 -5.2472 1.8078 119.6403 1.0225 -0.0220 19176 57 3 -6.9060 -4.4894 87.6378 1.0157 -0.0154 19177 58 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177 19178 59 3 -8.4117 -8.3393 41.4866 0.9927 0.0073 19179 60 3 -7.7465 -18.8496 76.1891 1.0063 -0.0063 19180 61 3 -5.2472 1.8079 119.6401 1.0225 -0.0220 19181 62 3 -4.5379 13.0601 133.5325 1.0181 -0.0178 19182 63 3 -7.7465 -18.8496 76.1891 1.0063 -0.0063 19183 64 3 -8.4117 -8.3393 41.4866 0.9927 0.0073 19184 65 3 -7.2955 -10.5463 82.7559 1.0180 -0.0177 19185 66 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154 19186 67 3 -3.4193 47.6120 170.3825 1.0334 -0.0323 19187 68 3 -3.2910 46.4881 163.6522 1.0346 -0.0334 19188 69 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154 19189 70 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062 19190 71 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153 19191 72 3 -3.2910 47.2719 167.5306 1.0359 -0.0346 19192 73 3 -2.0907 96.6234 145.9763 1.0219 -0.0215 19193 74 3 -3.2910 47.2719 167.5306 1.0359 -0.0346 19194 75 3 -5.2110 2.8602 106.3526 1.0191 -0.0188 19195 76 3 -7.2955 -10.5463 82.7559 1.0180 -0.0177 19196 77 3 -9.4579 2.6044 39.5454 0.9959 0.0041 19197 78 3 -5.2472 1.3404 120.2365 1.0224 -0.0219 19198 79 3 -3.2910 46.9569 163.8459 1.0344 -0.0332 19199 80 3 -3.4193 47.4542 173.7776 1.0352 -0.0340 19200 81 3 -3.2910 46.9568 163.8457 1.0344 -0.0332 19201 82 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153 19202 83 3 -7.7465 -18.5276 76.7674 1.0064 -0.0064 19203 84 3 -6.9060 -4.8796 87.5630 1.0155 -0.0153 19204 85 3 -5.2110 2.8602 106.3526 1.0191 -0.0188 19205 86 3 -3.2910 47.2718 167.5304 1.0359 -0.0346 19206 87 3 -2.0907 96.6234 145.9761 1.0219 -0.0215 19207 88 3 -5.2472 1.3404 120.2365 1.0224 -0.0219 19208 89 3 -9.4579 2.6044 39.5454 0.9959 0.0041 19209 90 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177 19210 91 3 -7.2955 -11.0049 83.9640 1.0184 -0.0181 19211 92 3 -6.9060 -4.4894 87.6378 1.0157 -0.0154 19212 93 3 -5.2472 0.4878 121.3202 1.0229 -0.0223 19213 94 3 -4.5379 12.7553 134.0987 1.0181 -0.0178 19214 95 3 -7.7465 -18.5276 76.7674 1.0064 -0.0064 19215 96 3 -8.4117 -8.3393 41.4866 0.9927 0.0073 19216 97 3 -9.4579 2.0423 40.7668 0.9962 0.0038 19217 98 3 -7.7465 -18.8496 76.1891 1.0063 -0.0063 19218 99 3 -9.4579 2.0423 40.7668 0.9962 0.0038 19219 100 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062 19220 101 3 -9.4579 2.6044 39.5454 0.9959 0.0041 19221 102 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062 19222 103 3 -5.2472 0.4878 121.3203 1.0229 -0.0223 19223 104 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154 19224 105 3 -7.2955 -11.0048 83.9642 1.0184 -0.0181 19225 106 3 -8.4117 -8.3393 41.4866 0.9927 0.0073 19226 107 3 -7.7465 -18.5276 76.7674 1.0064 -0.0064 19227 108 3 -4.5379 12.7554 134.0987 1.0181 -0.0178 19228 109 3 -2.9614 54.1477 173.0174 1.0458 -0.0438 19229 110 3 -4.5379 12.7554 134.0987 1.0181 -0.0178 19230 111 3 -7.2955 -10.5463 82.7559 1.0180 -0.0177 19231 112 3 -6.9896 -4.1866 70.0010 1.0147 -0.0145 19232 113 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177 19233 114 3 -4.5379 12.7553 134.0987 1.0181 -0.0178 19234 115 3 -4.5379 12.1039 135.5081 1.0184 -0.0180 19235 116 3 -5.2472 1.3404 120.2365 1.0224 -0.0219 19236 117 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153 19237 118 3 -7.2955 -11.4064 84.7363 1.0189 -0.0185 19238 119 3 -8.4117 -8.3393 41.4866 0.9927 0.0073 19239 120 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062 19240 121 3 -7.2955 -11.4064 84.7365 1.0189 -0.0185 19241 122 3 -6.9060 -4.8796 87.5630 1.0155 -0.0153 19242 123 3 -5.2472 1.3404 120.2365 1.0224 -0.0219 19243 124 3 -4.5379 12.1039 135.5083 1.0184 -0.0180 19244 125 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062 19245 126 3 -8.4117 -8.3393 41.4866 0.9927 0.0073 19246 127 3 -6.9896 -4.1866 70.0010 1.0147 -0.0145 19247 128 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177 19248 129 3 -4.5379 12.7553 134.0987 1.0181 -0.0178 19249 130 3 -2.9614 54.1477 173.0174 1.0458 -0.0438 19250 131 3 -4.5379 12.7554 134.0987 1.0181 -0.0178 19251 132 3 -7.2955 -10.5463 82.7559 1.0180 -0.0177 19252 133 3 -7.2955 -11.4064 84.7363 1.0189 -0.0185 19253 134 3 -8.4117 -8.3393 41.4866 0.9927 0.0073 19254 135 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062 19255 136 3 -4.5379 12.1039 135.5081 1.0184 -0.0180 19256 137 3 -5.2472 1.3404 120.2365 1.0224 -0.0219 19257 138 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153 19258 139 3 -4.5379 12.1039 135.5083 1.0184 -0.0180 19259 140 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062 19260 141 3 -8.4117 -8.3393 41.4866 0.9927 0.0073 19261 142 3 -7.2955 -11.4064 84.7365 1.0189 -0.0185 19262 143 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153 19263 144 3 -5.2472 1.3404 120.2365 1.0224 -0.0219 19264 145 3 -2.0907 96.6234 145.9761 1.0219 -0.0215 19265 146 3 -5.2472 1.3404 120.2365 1.0224 -0.0219 19266 147 3 -9.4579 2.6044 39.5454 0.9959 0.0041 19267 148 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177 19268 149 3 -5.2110 2.8602 106.3526 1.0191 -0.0188 19269 150 3 -3.2910 47.2718 167.5305 1.0359 -0.0346 19270 151 3 -5.2472 0.4878 121.3202 1.0229 -0.0223 19271 152 3 -4.5379 12.7553 134.0987 1.0181 -0.0178 19272 153 3 -7.7465 -18.5276 76.7674 1.0064 -0.0064 19273 154 3 -8.4117 -8.3393 41.4866 0.9927 0.0073 19274 155 3 -7.2955 -11.0049 83.9640 1.0184 -0.0181 19275 156 3 -6.9060 -4.4894 87.6378 1.0157 -0.0154 19276 157 3 -9.4579 2.0423 40.7668 0.9962 0.0038 19277 158 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062 19278 159 3 -9.4579 2.6044 39.5454 0.9959 0.0041 19279 160 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062 19280 161 3 -9.4579 2.0423 40.7668 0.9962 0.0038 19281 162 3 -7.7465 -18.8496 76.1891 1.0063 -0.0063 19282 163 3 -7.2955 -11.0048 83.9642 1.0184 -0.0181 19283 164 3 -8.4117 -8.3393 41.4866 0.9927 0.0073 19284 165 3 -7.7465 -18.5276 76.7674 1.0064 -0.0064 19285 166 3 -4.5379 12.7554 134.0987 1.0181 -0.0178 19286 167 3 -5.2472 0.4878 121.3203 1.0229 -0.0223 19287 168 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154 19288 169 3 -5.2110 2.8602 106.3526 1.0191 -0.0188 19289 170 3 -7.2955 -10.5463 82.7559 1.0180 -0.0177 19290 171 3 -9.4579 2.6044 39.5454 0.9959 0.0041 19291 172 3 -5.2472 1.3404 120.2365 1.0224 -0.0219 19292 173 3 -2.0907 96.6234 145.9763 1.0219 -0.0215 19293 174 3 -3.2910 47.2719 167.5306 1.0359 -0.0346 19294 175 3 -3.2910 46.9568 163.8457 1.0344 -0.0332 19295 176 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153 19296 177 3 -7.7465 -18.5276 76.7674 1.0064 -0.0064 19297 178 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153 19298 179 3 -3.2910 46.9569 163.8460 1.0344 -0.0332 19299 180 3 -3.4193 47.4542 173.7776 1.0352 -0.0340 19300 181 3 -0.4527 133.6059 76.8545 1.0021 -0.0021 19301 182 3 -3.4193 47.4542 173.7777 1.0352 -0.0340 19302 183 3 -5.2472 1.3404 120.2365 1.0224 -0.0219 19303 184 3 -4.5379 12.7553 134.0987 1.0181 -0.0178 19304 185 3 -3.2910 47.2718 167.5305 1.0359 -0.0346 19305 186 3 -1.5590 114.2460 113.3096 1.0056 -0.0056 19306 187 3 -3.4193 47.6120 170.3827 1.0334 -0.0323 19307 188 3 -3.2910 47.2718 167.5305 1.0359 -0.0346 19308 189 3 -6.9060 -4.8796 87.5630 1.0155 -0.0153 19309 190 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062 19310 191 3 -6.9060 -4.4894 87.6378 1.0157 -0.0154 19311 192 3 -3.2910 46.4882 163.6525 1.0346 -0.0334 19312 193 3 -5.2472 1.8078 119.6403 1.0225 -0.0220 19313 194 3 -6.9060 -4.4894 87.6378 1.0157 -0.0154 19314 195 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177 19315 196 3 -8.4117 -8.3393 41.4866 0.9927 0.0073 19316 197 3 -7.7465 -18.8496 76.1891 1.0063 -0.0063 19317 198 3 -4.5379 13.0602 133.5325 1.0181 -0.0178 19318 199 3 -4.5379 13.0601 133.5325 1.0181 -0.0178 19319 200 3 -7.7465 -18.8496 76.1891 1.0063 -0.0063 19320 201 3 -8.4117 -8.3393 41.4866 0.9927 0.0073 19321 202 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177 19322 203 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154 19323 204 3 -5.2472 1.8079 119.6401 1.0225 -0.0220 19324 205 3 -3.2910 46.4881 163.6522 1.0346 -0.0334 19325 206 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154 19326 207 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062 19327 208 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153 19328 209 3 -3.2910 47.2719 167.5306 1.0359 -0.0346 19329 210 3 -3.4193 47.6120 170.3825 1.0334 -0.0323 19330 211 3 -1.5590 114.2460 113.3096 1.0056 -0.0056 19331 212 3 -3.2910 47.2719 167.5306 1.0359 -0.0346 19332 213 3 -4.5379 12.7554 134.0987 1.0181 -0.0178 19333 214 3 -5.2472 1.3404 120.2365 1.0224 -0.0219 19334 215 3 -3.4193 47.4542 173.7777 1.0352 -0.0340 19335 216 3 -0.4527 133.6059 76.8546 1.0021 -0.0021 19336 19337 1 4 0.3145 144.0793 42.0244 0.9828 0.0175 19338 2 4 -0.4527 133.6059 76.8546 1.0021 -0.0021 19339 3 4 -2.0907 96.6234 145.9762 1.0219 -0.0215 19340 4 4 -2.9614 54.1477 173.0174 1.0458 -0.0438 19341 5 4 -2.0907 96.6234 145.9761 1.0219 -0.0215 19342 6 4 -0.4527 133.6059 76.8545 1.0021 -0.0021 19343 7 4 -0.4527 131.2861 74.6321 1.0017 -0.0017 19344 8 4 -1.5590 114.2460 113.3096 1.0056 -0.0056 19345 9 4 -2.6027 80.5245 170.8236 1.0439 -0.0420 19346 10 4 -3.8929 24.2470 140.5272 1.0248 -0.0242 19347 11 4 -2.6593 70.7411 161.6478 1.0429 -0.0411 19348 12 4 -0.9512 114.5030 85.8340 1.0053 -0.0053 19349 13 4 -2.0907 95.2722 142.8491 1.0214 -0.0209 19350 14 4 -2.6027 80.2295 166.7196 1.0423 -0.0405 19351 15 4 -5.2110 2.8602 106.3526 1.0191 -0.0188 19352 16 4 -5.9070 -5.7627 78.3093 1.0027 -0.0027 19353 17 4 -4.5555 11.6753 121.2758 1.0159 -0.0157 19354 18 4 -2.6593 70.8403 161.3834 1.0429 -0.0411 19355 19 4 -2.9614 53.1761 169.6943 1.0452 -0.0432 19356 20 4 -3.8929 24.4083 139.5034 1.0246 -0.0240 19357 21 4 -5.9070 -4.7961 78.1118 1.0025 -0.0025 19358 22 4 -6.9896 -4.1866 70.0010 1.0147 -0.0145 19359 23 4 -5.9070 -4.7960 78.1119 1.0025 -0.0025 19360 24 4 -3.8929 24.4084 139.5032 1.0246 -0.0240 19361 25 4 -2.0907 95.2722 142.8489 1.0214 -0.0209 19362 26 4 -2.6593 70.8403 161.3833 1.0429 -0.0411 19363 27 4 -4.5555 11.6754 121.2758 1.0159 -0.0157 19364 28 4 -5.9070 -5.7627 78.3094 1.0027 -0.0027 19365 29 4 -5.2110 2.8602 106.3526 1.0191 -0.0188 19366 30 4 -2.6027 80.2296 166.7195 1.0423 -0.0405 19367 31 4 -0.4527 131.2860 74.6321 1.0017 -0.0017 19368 32 4 -0.9512 114.5029 85.8340 1.0053 -0.0053 19369 33 4 -2.6593 70.7411 161.6476 1.0429 -0.0411 19370 34 4 -3.8929 24.2471 140.5270 1.0248 -0.0242 19371 35 4 -2.6027 80.5247 170.8235 1.0439 -0.0420 19372 36 4 -1.5590 114.2460 113.3096 1.0056 -0.0056 19373 37 4 -0.4527 133.6059 76.8546 1.0021 -0.0021 19374 38 4 -1.5590 114.2460 113.3096 1.0056 -0.0056 19375 39 4 -2.6027 80.4736 167.2352 1.0424 -0.0407 19376 40 4 -3.8929 24.5287 142.4154 1.0250 -0.0244 19377 41 4 -2.6593 72.2641 163.8956 1.0433 -0.0415 19378 42 4 -0.9512 116.8875 86.6168 1.0048 -0.0048 19379 43 4 -1.5590 114.2460 113.3096 1.0056 -0.0056 19380 44 4 -0.4527 133.6059 76.8545 1.0021 -0.0021 19381 45 4 -0.9512 116.8875 86.6168 1.0048 -0.0048 19382 46 4 -2.6593 72.2641 163.8956 1.0433 -0.0415 19383 47 4 -3.8929 24.5287 142.4152 1.0250 -0.0244 19384 48 4 -2.6027 80.4736 167.2352 1.0424 -0.0407 19385 49 4 -2.6027 80.2295 166.7196 1.0423 -0.0405 19386 50 4 -0.9512 114.5030 85.8340 1.0053 -0.0053 19387 51 4 -2.6027 80.4736 167.2351 1.0424 -0.0407 19388 52 4 -3.9563 26.6260 143.1467 1.0250 -0.0244 19389 53 4 -5.2565 2.8108 109.1826 1.0203 -0.0199 19390 54 4 -3.9563 26.7252 142.1138 1.0248 -0.0242 19391 55 4 -3.8929 24.4083 139.5034 1.0246 -0.0240 19392 56 4 -2.6593 70.8402 161.3834 1.0429 -0.0411 19393 57 4 -3.9563 26.7252 142.1138 1.0248 -0.0242 19394 58 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028 19395 59 4 -7.0563 -3.4626 78.0674 1.0169 -0.0167 19396 60 4 -5.2565 3.2635 108.4090 1.0202 -0.0198 19397 61 4 -2.6593 70.8403 161.3833 1.0429 -0.0411 19398 62 4 -3.8929 24.4084 139.5032 1.0246 -0.0240 19399 63 4 -5.2565 3.2635 108.4090 1.0202 -0.0198 19400 64 4 -7.0563 -3.4626 78.0673 1.0169 -0.0167 19401 65 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028 19402 66 4 -3.9563 26.7252 142.1137 1.0248 -0.0242 19403 67 4 -0.9512 114.5030 85.8340 1.0053 -0.0053 19404 68 4 -2.6027 80.2297 166.7195 1.0423 -0.0405 19405 69 4 -3.9563 26.7252 142.1137 1.0248 -0.0242 19406 70 4 -5.2565 2.8109 109.1826 1.0203 -0.0199 19407 71 4 -3.9563 26.6261 143.1468 1.0250 -0.0244 19408 72 4 -2.6027 80.4736 167.2352 1.0424 -0.0407 19409 73 4 -2.0907 96.6234 145.9763 1.0219 -0.0215 19410 74 4 -2.6027 80.4736 167.2352 1.0424 -0.0407 19411 75 4 -5.2110 2.8602 106.3526 1.0191 -0.0188 19412 76 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028 19413 77 4 -4.5555 12.3554 124.5635 1.0166 -0.0163 19414 78 4 -2.6593 72.2641 163.8956 1.0433 -0.0415 19415 79 4 -2.6027 80.5245 170.8236 1.0439 -0.0420 19416 80 4 -0.9512 116.8875 86.6168 1.0048 -0.0048 19417 81 4 -2.6027 80.5247 170.8235 1.0439 -0.0420 19418 82 4 -3.9563 26.6261 143.1468 1.0250 -0.0244 19419 83 4 -5.2565 1.7442 111.0817 1.0209 -0.0205 19420 84 4 -3.9563 26.6260 143.1467 1.0250 -0.0244 19421 85 4 -5.2110 2.8602 106.3526 1.0191 -0.0188 19422 86 4 -2.6027 80.4736 167.2351 1.0424 -0.0407 19423 87 4 -2.0907 96.6234 145.9761 1.0219 -0.0215 19424 88 4 -2.6593 72.2641 163.8956 1.0433 -0.0415 19425 89 4 -4.5555 12.3554 124.5635 1.0166 -0.0163 19426 90 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028 19427 91 4 -5.9070 -4.7961 78.1118 1.0025 -0.0025 19428 92 4 -3.9563 26.7252 142.1138 1.0248 -0.0242 19429 93 4 -2.6593 70.7411 161.6477 1.0429 -0.0411 19430 94 4 -3.8929 24.5287 142.4152 1.0250 -0.0244 19431 95 4 -5.2565 1.7442 111.0817 1.0209 -0.0205 19432 96 4 -7.0563 -3.4626 78.0673 1.0169 -0.0167 19433 97 4 -4.5555 11.6754 121.2758 1.0159 -0.0157 19434 98 4 -5.2565 3.2635 108.4090 1.0202 -0.0198 19435 99 4 -4.5555 11.6753 121.2758 1.0159 -0.0157 19436 100 4 -5.2565 2.8108 109.1826 1.0203 -0.0199 19437 101 4 -4.5555 12.3554 124.5635 1.0166 -0.0163 19438 102 4 -5.2565 2.8109 109.1826 1.0203 -0.0199 19439 103 4 -2.6593 70.7411 161.6477 1.0429 -0.0411 19440 104 4 -3.9563 26.7252 142.1137 1.0248 -0.0242 19441 105 4 -5.9070 -4.7960 78.1119 1.0025 -0.0025 19442 106 4 -7.0563 -3.4626 78.0674 1.0169 -0.0167 19443 107 4 -5.2565 1.7442 111.0817 1.0209 -0.0205 19444 108 4 -3.8929 24.5287 142.4154 1.0250 -0.0244 19445 109 4 -2.9614 54.1477 173.0174 1.0458 -0.0438 19446 110 4 -3.8929 24.5287 142.4154 1.0250 -0.0244 19447 111 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028 19448 112 4 -6.9896 -4.1866 70.0010 1.0147 -0.0145 19449 113 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028 19450 114 4 -3.8929 24.5287 142.4152 1.0250 -0.0244 19451 115 4 -3.8929 24.2470 140.5272 1.0248 -0.0242 19452 116 4 -2.6593 72.2641 163.8956 1.0433 -0.0415 19453 117 4 -3.9563 26.6261 143.1468 1.0250 -0.0244 19454 118 4 -5.9070 -5.7627 78.3094 1.0027 -0.0027 19455 119 4 -7.0563 -3.4626 78.0673 1.0169 -0.0167 19456 120 4 -5.2565 2.8108 109.1826 1.0203 -0.0199 19457 121 4 -5.9070 -5.7627 78.3093 1.0027 -0.0027 19458 122 4 -3.9563 26.6260 143.1467 1.0250 -0.0244 19459 123 4 -2.6593 72.2641 163.8956 1.0433 -0.0415 19460 124 4 -3.8929 24.2471 140.5270 1.0248 -0.0242 19461 125 4 -5.2565 2.8109 109.1826 1.0203 -0.0199 19462 126 4 -7.0563 -3.4626 78.0674 1.0169 -0.0167 19463 127 4 -6.9896 -4.1866 70.0010 1.0147 -0.0145 19464 128 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028 19465 129 4 -3.8929 24.5287 142.4152 1.0250 -0.0244 19466 130 4 -2.9614 54.1477 173.0174 1.0458 -0.0438 19467 131 4 -3.8929 24.5287 142.4154 1.0250 -0.0244 19468 132 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028 19469 133 4 -5.9070 -5.7627 78.3094 1.0027 -0.0027 19470 134 4 -7.0563 -3.4626 78.0673 1.0169 -0.0167 19471 135 4 -5.2565 2.8108 109.1826 1.0203 -0.0199 19472 136 4 -3.8929 24.2470 140.5272 1.0248 -0.0242 19473 137 4 -2.6593 72.2641 163.8956 1.0433 -0.0415 19474 138 4 -3.9563 26.6261 143.1468 1.0250 -0.0244 19475 139 4 -3.8929 24.2471 140.5270 1.0248 -0.0242 19476 140 4 -5.2565 2.8109 109.1826 1.0203 -0.0199 19477 141 4 -7.0563 -3.4626 78.0674 1.0169 -0.0167 19478 142 4 -5.9070 -5.7627 78.3093 1.0027 -0.0027 19479 143 4 -3.9563 26.6260 143.1467 1.0250 -0.0244 19480 144 4 -2.6593 72.2641 163.8956 1.0433 -0.0415 19481 145 4 -2.0907 96.6234 145.9761 1.0219 -0.0215 19482 146 4 -2.6593 72.2641 163.8955 1.0433 -0.0415 19483 147 4 -4.5555 12.3554 124.5635 1.0166 -0.0163 19484 148 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028 19485 149 4 -5.2110 2.8602 106.3526 1.0191 -0.0188 19486 150 4 -2.6027 80.4736 167.2351 1.0424 -0.0407 19487 151 4 -2.6593 70.7411 161.6478 1.0429 -0.0411 19488 152 4 -3.8929 24.5287 142.4152 1.0250 -0.0244 19489 153 4 -5.2565 1.7442 111.0817 1.0209 -0.0205 19490 154 4 -7.0563 -3.4626 78.0673 1.0169 -0.0167 19491 155 4 -5.9070 -4.7961 78.1118 1.0025 -0.0025 19492 156 4 -3.9563 26.7252 142.1138 1.0248 -0.0242 19493 157 4 -4.5555 11.6753 121.2758 1.0159 -0.0157 19494 158 4 -5.2565 2.8108 109.1826 1.0203 -0.0199 19495 159 4 -4.5555 12.3554 124.5635 1.0166 -0.0163 19496 160 4 -5.2565 2.8109 109.1826 1.0203 -0.0199 19497 161 4 -4.5555 11.6754 121.2758 1.0159 -0.0157 19498 162 4 -5.2565 3.2635 108.4090 1.0202 -0.0198 19499 163 4 -5.9070 -4.7960 78.1119 1.0025 -0.0025 19500 164 4 -7.0563 -3.4626 78.0674 1.0169 -0.0167 19501 165 4 -5.2565 1.7442 111.0817 1.0209 -0.0205 19502 166 4 -3.8929 24.5287 142.4154 1.0250 -0.0244 19503 167 4 -2.6593 70.7411 161.6476 1.0429 -0.0411 19504 168 4 -3.9563 26.7252 142.1137 1.0248 -0.0242 19505 169 4 -5.2110 2.8602 106.3526 1.0191 -0.0188 19506 170 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028 19507 171 4 -4.5555 12.3554 124.5635 1.0166 -0.0163 19508 172 4 -2.6593 72.2641 163.8956 1.0433 -0.0415 19509 173 4 -2.0907 96.6234 145.9763 1.0219 -0.0215 19510 174 4 -2.6027 80.4736 167.2352 1.0424 -0.0407 19511 175 4 -2.6027 80.5247 170.8235 1.0439 -0.0420 19512 176 4 -3.9563 26.6261 143.1468 1.0250 -0.0244 19513 177 4 -5.2565 1.7442 111.0817 1.0209 -0.0205 19514 178 4 -3.9563 26.6260 143.1467 1.0250 -0.0244 19515 179 4 -2.6027 80.5245 170.8236 1.0439 -0.0420 19516 180 4 -0.9512 116.8875 86.6168 1.0048 -0.0048 19517 181 4 -0.4527 133.6059 76.8545 1.0021 -0.0021 19518 182 4 -0.9512 116.8875 86.6168 1.0048 -0.0048 19519 183 4 -2.6593 72.2641 163.8956 1.0433 -0.0415 19520 184 4 -3.8929 24.5287 142.4152 1.0250 -0.0244 19521 185 4 -2.6027 80.4736 167.2352 1.0424 -0.0407 19522 186 4 -1.5590 114.2460 113.3096 1.0056 -0.0056 19523 187 4 -0.9512 114.5030 85.8340 1.0053 -0.0053 19524 188 4 -2.6027 80.4736 167.2351 1.0424 -0.0407 19525 189 4 -3.9563 26.6260 143.1467 1.0250 -0.0244 19526 190 4 -5.2565 2.8108 109.1826 1.0203 -0.0199 19527 191 4 -3.9563 26.7252 142.1138 1.0248 -0.0242 19528 192 4 -2.6027 80.2295 166.7196 1.0423 -0.0405 19529 193 4 -2.6593 70.8403 161.3834 1.0429 -0.0411 19530 194 4 -3.9563 26.7252 142.1138 1.0248 -0.0242 19531 195 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028 19532 196 4 -7.0563 -3.4626 78.0674 1.0169 -0.0167 19533 197 4 -5.2565 3.2635 108.4090 1.0202 -0.0198 19534 198 4 -3.8929 24.4083 139.5034 1.0246 -0.0240 19535 199 4 -3.8929 24.4084 139.5032 1.0246 -0.0240 19536 200 4 -5.2565 3.2635 108.4090 1.0202 -0.0198 19537 201 4 -7.0563 -3.4626 78.0673 1.0169 -0.0167 19538 202 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028 19539 203 4 -3.9563 26.7252 142.1137 1.0248 -0.0242 19540 204 4 -2.6593 70.8403 161.3833 1.0429 -0.0411 19541 205 4 -2.6027 80.2297 166.7195 1.0423 -0.0405 19542 206 4 -3.9563 26.7252 142.1137 1.0248 -0.0242 19543 207 4 -5.2565 2.8109 109.1826 1.0203 -0.0199 19544 208 4 -3.9563 26.6261 143.1468 1.0250 -0.0244 19545 209 4 -2.6027 80.4736 167.2352 1.0424 -0.0407 19546 210 4 -0.9512 114.5030 85.8340 1.0053 -0.0053 19547 211 4 -1.5590 114.2460 113.3096 1.0056 -0.0056 19548 212 4 -2.6027 80.4736 167.2352 1.0424 -0.0407 19549 213 4 -3.8929 24.5287 142.4154 1.0250 -0.0244 19550 214 4 -2.6593 72.2641 163.8956 1.0433 -0.0415 19551 215 4 -0.9512 116.8875 86.6168 1.0048 -0.0048 19552 216 4 -0.4527 133.6059 76.8546 1.0021 -0.0021 19553 19554 =================================================================== 19555 Memory usage: VmHWM = 105Mb 19556 VmPeak = 419Mb 19557 =================================================================== 19558 19559 19560 Unfolding on the coarse grid 19561 elphon_wrap : 3.10s CPU 5.12s WALL ( 1 calls) 19562 19563 INITIALIZATION: 19564 19565 init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) 19566 init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) 19567 19568 19569 19570 Electron-Phonon interpolation 19571 ephwann : 0.49s CPU 0.60s WALL ( 1 calls) 19572 ep-interp : 0.41s CPU 0.46s WALL ( 216 calls) 19573 19574 Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls) 19575 Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls) 19576 ep: step 1 : 0.00s CPU 0.00s WALL ( 162 calls) 19577 ep: step 2 : 0.45s CPU 0.56s WALL ( 1 calls) 19578 DynW2B : 0.00s CPU 0.00s WALL ( 216 calls) 19579 HamW2B : 0.13s CPU 0.14s WALL ( 23490 calls) 19580 ephW2Bp : 0.03s CPU 0.04s WALL ( 216 calls) 19581 ephW2B : 0.07s CPU 0.08s WALL ( 11664 calls) 19582 19583 19584 Total program execution 19585 EPW : 4.04s CPU 6.40s WALL 19586 19587 19588 Please consider citing: 19589 S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) 19590 19591