Hi Iraida,
Check the FEFF inp files generated from ga2o3 (P1) structure by feff6
(cluster size 5A) and feff8 (cluster size 8A).
Best
Esmael
On 4/29/2024 6:24 PM, I. D. wrote:
Dear All, We are studying the gallium oxide polymorph (gamma phase).
The *. cif file used is in the appendix. After testing this file with
the webatoms program, I believe that there is a limitation of the
number of atoms in the list between
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Dear All,
We are studying the gallium oxide polymorph (gamma phase). The *.cif
file used is in the appendix. After testing this file with the
webatoms program, I believe that there is a limitation of the number
of atoms in the list between between 256 and 299. As can be seen in
the *.cif file considered structure contains 426 atoms. If we try to
use the webatoms program to generate the feff.inp file, error like
that appears:
"Internal Server Error
The server encountered an internal error or misconfiguration and was
unable to complete your request. Please contact the server
administrator at root@localhost to inform them of the time this error
occurred, and the actions you performed just before this error. More
information about this error may be available in the server error log."
Also there is no possibility to change the cluster size and select the
desired absorption atom for generating feff.inp file.
Can anyone help and explain how to solve the existing problem?
Best regards,
Iraida.
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*** feff input generated by xraylarch cif2feff using pymatgen ***
TITLE Structure from AMCSD, AMS_ID: 7103688
TITLE Mineral Name: ga2o3_new_start
TITLE Journal: No Journal 0, pp. 0-0 (-1)
TITLE Authors: Anonymous
TITLE Formula: Ga217O470
TITLE SpaceGroup: P1
TITLE # sites: 687
* crystallographics sites: note that these sites may not be unique!
* using absorber at site 1 in the list below
* selected as absorber="Ga", absorber_site=1
* index X Y Z species
* 1 0.781169 0.781169 0.781169 Ga <- absorber
* 2 0.781169 0.781169 0.459829 Ga
* 3 0.781169 0.459829 0.781169 Ga
* 4 0.781169 0.459829 0.459829 Ga
* 5 0.459829 0.781169 0.781169 Ga
* 6 0.459829 0.781169 0.459829 Ga
* 7 0.459829 0.459829 0.781169 Ga
* 8 0.459829 0.459829 0.459829 Ga
* 9 0.700834 0.700834 0.540164 Ga
* 10 0.700834 0.700834 0.218825 Ga
* 11 0.700834 0.379495 0.540164 Ga
* 12 0.700834 0.379495 0.218825 Ga
* 13 0.379495 0.700834 0.218825 Ga
* 14 0.379495 0.379495 0.218825 Ga
* 15 0.700834 0.540164 0.700834 Ga
* 16 0.700834 0.540164 0.379495 Ga
* 17 0.700834 0.218825 0.700834 Ga
* 18 0.700834 0.218825 0.379495 Ga
* 19 0.218825 0.700834 0.700834 Ga
* 20 0.218825 0.700834 0.379495 Ga
* 21 0.218825 0.379495 0.700834 Ga
* 22 0.218825 0.379495 0.379495 Ga
* 23 0.620499 0.781169 0.299160 Ga
* 24 0.620499 0.459829 0.620499 Ga
* 25 0.299160 0.781169 0.620499 Ga
* 26 0.299160 0.781169 0.299160 Ga
* 27 0.299160 0.459829 0.620499 Ga
* 28 0.299160 0.459829 0.299160 Ga
* 29 0.781169 0.620499 0.620499 Ga
* 30 0.781169 0.620499 0.299160 Ga
* 31 0.781169 0.299160 0.620499 Ga
* 32 0.781169 0.299160 0.299160 Ga
* 33 0.459829 0.620499 0.620499 Ga
* 34 0.459829 0.299160 0.620499 Ga
* 35 0.459829 0.299160 0.299160 Ga
* 36 0.620499 0.620499 0.781169 Ga
* 37 0.620499 0.620499 0.459829 Ga
* 38 0.620499 0.299160 0.781169 Ga
* 39 0.620499 0.299160 0.459829 Ga
* 40 0.299160 0.620499 0.781169 Ga
* 41 0.299160 0.620499 0.459829 Ga
* 42 0.299160 0.299160 0.781169 Ga
* 43 0.299160 0.299160 0.459829 Ga
* 44 0.540164 0.540164 0.218825 Ga
* 45 0.540164 0.218825 0.218825 Ga
* 46 0.218825 0.540164 0.218825 Ga
* 47 0.218825 0.218825 0.218825 Ga
* 48 0.419662 0.178657 0.258992 Ga
* 49 0.419662 0.821336 0.258992 Ga
* 50 0.741001 0.660666 0.741001 Ga
* 51 0.741001 0.660666 0.419662 Ga
* 52 0.741001 0.339327 0.741001 Ga
* 53 0.419662 0.660666 0.741001 Ga
* 54 0.419662 0.660666 0.419662 Ga
* 55 0.419662 0.339327 0.741001 Ga
* 56 0.419662 0.339327 0.419662 Ga
* 57 0.660666 0.741001 0.741001 Ga
* 58 0.660666 0.741001 0.419662 Ga
* 59 0.660666 0.419662 0.741001 Ga
* 60 0.660666 0.419662 0.419662 Ga
* 61 0.339327 0.741001 0.741001 Ga
* 62 0.339327 0.741001 0.419662 Ga
* 63 0.339327 0.419662 0.741001 Ga
* 64 0.339327 0.419662 0.419662 Ga
* 65 0.741001 0.741001 0.660666 Ga
* 66 0.741001 0.741001 0.339327 Ga
* 67 0.741001 0.419662 0.660666 Ga
* 68 0.741001 0.419662 0.339327 Ga
* 69 0.419662 0.741001 0.339327 Ga
* 70 0.419662 0.419662 0.660666 Ga
* 71 0.660666 0.660666 0.660666 Ga
* 72 0.660666 0.660666 0.339327 Ga
* 73 0.660666 0.339327 0.660666 Ga
* 74 0.660666 0.339327 0.339327 Ga
* 75 0.339327 0.660666 0.660666 Ga
* 76 0.339327 0.660666 0.339327 Ga
* 77 0.339327 0.339327 0.660666 Ga
* 78 0.339327 0.339327 0.339327 Ga
* 79 0.499997 0.178657 0.660666 Ga
* 80 0.499997 0.821336 0.660666 Ga
* 81 0.499997 0.499997 0.660666 Ga
* 82 0.499997 0.178657 0.339327 Ga
* 83 0.499997 0.821336 0.339327 Ga
* 84 0.178657 0.499997 0.660666 Ga
* 85 0.821336 0.499997 0.660666 Ga
* 86 0.178657 0.499997 0.339327 Ga
* 87 0.821336 0.499997 0.339327 Ga
* 88 0.178657 0.178657 0.660666 Ga
* 89 0.178657 0.821336 0.660666 Ga
* 90 0.821336 0.178657 0.660666 Ga
* 91 0.821336 0.821336 0.660666 Ga
* 92 0.178657 0.178657 0.339327 Ga
* 93 0.178657 0.821336 0.339327 Ga
* 94 0.821336 0.178657 0.339327 Ga
* 95 0.821336 0.821336 0.339327 Ga
* 96 0.499997 0.660666 0.178657 Ga
* 97 0.499997 0.660666 0.821336 Ga
* 98 0.660666 0.499997 0.178657 Ga
* 99 0.660666 0.499997 0.821336 Ga
* 100 0.660666 0.499997 0.499997 Ga
* 101 0.178657 0.660666 0.178657 Ga
* 102 0.178657 0.660666 0.821336 Ga
* 103 0.821336 0.660666 0.178657 Ga
* 104 0.821336 0.660666 0.821336 Ga
* 105 0.178657 0.339327 0.499997 Ga
* 106 0.821336 0.339327 0.499997 Ga
* 107 0.178657 0.339327 0.178657 Ga
* 108 0.178657 0.339327 0.821336 Ga
* 109 0.821336 0.339327 0.178657 Ga
* 110 0.821336 0.339327 0.821336 Ga
* 111 0.660666 0.178657 0.499997 Ga
* 112 0.660666 0.821336 0.499997 Ga
* 113 0.660666 0.178657 0.178657 Ga
* 114 0.660666 0.178657 0.821336 Ga
* 115 0.660666 0.821336 0.178657 Ga
* 116 0.660666 0.821336 0.821336 Ga
* 117 0.339327 0.499997 0.178657 Ga
* 118 0.339327 0.499997 0.821336 Ga
* 119 0.580332 0.660666 0.258992 Ga
* 120 0.339327 0.178657 0.178657 Ga
* 121 0.339327 0.178657 0.821336 Ga
* 122 0.339327 0.821336 0.178657 Ga
* 123 0.339327 0.821336 0.821336 Ga
* 124 0.580332 0.339327 0.258992 Ga
* 125 0.258992 0.660666 0.258992 Ga
* 126 0.741001 0.178657 0.258992 Ga
* 127 0.741001 0.821336 0.258992 Ga
* 128 0.741001 0.178657 0.580332 Ga
* 129 0.741001 0.821336 0.580332 Ga
* 130 0.741001 0.499997 0.258992 Ga
* 131 0.741001 0.499997 0.580332 Ga
* 132 0.258992 0.419662 0.178657 Ga
* 133 0.258992 0.419662 0.821336 Ga
* 134 0.580332 0.419662 0.178657 Ga
* 135 0.580332 0.419662 0.821336 Ga
* 136 0.178657 0.419662 0.580332 Ga
* 137 0.821336 0.419662 0.580332 Ga
* 138 0.178657 0.741001 0.258992 Ga
* 139 0.821336 0.741001 0.258992 Ga
* 140 0.580332 0.741001 0.178657 Ga
* 141 0.580332 0.741001 0.821336 Ga
* 142 0.178657 0.741001 0.580332 Ga
* 143 0.821336 0.741001 0.580332 Ga
* 144 0.178657 0.419662 0.258992 Ga
* 145 0.821336 0.419662 0.258992 Ga
* 146 0.258992 0.178657 0.419662 Ga
* 147 0.258992 0.821336 0.419662 Ga
* 148 0.258992 0.178657 0.741001 Ga
* 149 0.258992 0.821336 0.741001 Ga
* 150 0.258992 0.499997 0.741001 Ga
* 151 0.258992 0.499997 0.419662 Ga
* 152 0.419662 0.258992 0.178657 Ga
* 153 0.419662 0.258992 0.821336 Ga
* 154 0.580332 0.499997 0.741001 Ga
* 155 0.580332 0.499997 0.419662 Ga
* 156 0.580332 0.178657 0.741001 Ga
* 157 0.580332 0.821336 0.741001 Ga
* 158 0.419662 0.580332 0.178657 Ga
* 159 0.419662 0.580332 0.821336 Ga
* 160 0.741001 0.258992 0.178657 Ga
* 161 0.741001 0.258992 0.821336 Ga
* 162 0.419662 0.499997 0.258992 Ga
* 163 0.741001 0.258992 0.499997 Ga
* 164 0.741001 0.580332 0.178657 Ga
* 165 0.741001 0.580332 0.821336 Ga
* 166 0.741001 0.580332 0.499997 Ga
* 167 0.178657 0.258992 0.419662 Ga
* 168 0.821336 0.258992 0.419662 Ga
* 169 0.178657 0.580332 0.419662 Ga
* 170 0.821336 0.580332 0.419662 Ga
* 171 0.258992 0.580332 0.339327 Ga
* 172 0.178657 0.580332 0.741001 Ga
* 173 0.821336 0.580332 0.741001 Ga
* 174 0.499997 0.258992 0.419662 Ga
* 175 0.499997 0.258992 0.741001 Ga
* 176 0.258992 0.580332 0.660666 Ga
* 177 0.580332 0.258992 0.339327 Ga
* 178 0.258992 0.258992 0.660666 Ga
* 179 0.499997 0.580332 0.741001 Ga
* 180 0.499997 0.580332 0.419662 Ga
* 181 0.580332 0.258992 0.660666 Ga
* 182 0.580332 0.580332 0.339327 Ga
* 183 0.339327 0.258992 0.258992 Ga
* 184 0.660666 0.258992 0.258992 Ga
* 185 0.660666 0.258992 0.580332 Ga
* 186 0.660666 0.580332 0.258992 Ga
* 187 0.580332 0.580332 0.660666 Ga
* 188 0.660666 0.580332 0.580332 Ga
* 189 0.258992 0.339327 0.258992 Ga
* 190 0.296846 0.218825 0.540164 Ga
* 191 0.296846 0.540164 0.540164 Ga
* 192 0.540164 0.296846 0.540164 Ga
* 193 0.540164 0.618185 0.540164 Ga
* 194 0.218825 0.618185 0.540164 Ga
* 195 0.379495 0.218825 0.457516 Ga
* 196 0.379495 0.218825 0.622813 Ga
* 197 0.379495 0.540164 0.457516 Ga
* 198 0.301473 0.379495 0.540164 Ga
* 199 0.301473 0.700834 0.540164 Ga
* 200 0.379495 0.540164 0.622813 Ga
* 201 0.457516 0.379495 0.540164 Ga
* 202 0.457516 0.700834 0.540164 Ga
* 203 0.540164 0.379495 0.622813 Ga
* 204 0.540164 0.700834 0.622813 Ga
* 205 0.379495 0.457516 0.540164 Ga
* 206 0.540164 0.379495 0.457516 Ga
* 207 0.379495 0.778855 0.540164 Ga
* 208 0.540164 0.700834 0.457516 Ga
* 209 0.379495 0.301473 0.540164 Ga
* 210 0.379495 0.622813 0.540164 Ga
* 211 0.540164 0.462143 0.540164 Ga
* 212 0.540164 0.783482 0.540164 Ga
* 213 0.462143 0.218825 0.540164 Ga
* 214 0.462143 0.540164 0.540164 Ga
* 215 0.419662 0.580332 0.339327 Ga
* 216 0.580332 0.419662 0.339327 Ga
* 217 0.499997 0.660666 0.339327 Ga
* 218 0.260670 0.260670 0.260670 O
* 219 0.260670 0.260670 0.582009 O
* 220 0.260670 0.582009 0.260670 O
* 221 0.260670 0.582009 0.582009 O
* 222 0.582009 0.260670 0.260670 O
* 223 0.582009 0.260670 0.582009 O
* 224 0.582009 0.582009 0.260670 O
* 225 0.582009 0.582009 0.582009 O
* 226 0.341004 0.341004 0.417991 O
* 227 0.341004 0.341004 0.739330 O
* 228 0.341004 0.662344 0.417991 O
* 229 0.341004 0.662344 0.739330 O
* 230 0.662344 0.341004 0.417991 O
* 231 0.662344 0.341004 0.739330 O
* 232 0.662344 0.662344 0.417991 O
* 233 0.662344 0.662344 0.739330 O
* 234 0.417991 0.341004 0.341004 O
* 235 0.417991 0.341004 0.662344 O
* 236 0.417991 0.662344 0.341004 O
* 237 0.417991 0.662344 0.662344 O
* 238 0.739330 0.341004 0.341004 O
* 239 0.739330 0.341004 0.662344 O
* 240 0.739330 0.662344 0.341004 O
* 241 0.739330 0.662344 0.662344 O
* 242 0.341004 0.417991 0.341004 O
* 243 0.341004 0.417991 0.662344 O
* 244 0.341004 0.739330 0.341004 O
* 245 0.341004 0.739330 0.662344 O
* 246 0.662344 0.417991 0.341004 O
* 247 0.662344 0.417991 0.662344 O
* 248 0.662344 0.739330 0.341004 O
* 249 0.662344 0.739330 0.662344 O
* 250 0.498326 0.421339 0.337656 O
* 251 0.498326 0.421339 0.658996 O
* 252 0.498326 0.742679 0.337656 O
* 253 0.498326 0.742679 0.658996 O
* 254 0.819665 0.421339 0.337656 O
* 255 0.819665 0.421339 0.658996 O
* 256 0.819665 0.742679 0.337656 O
* 257 0.819665 0.742679 0.658996 O
* 258 0.337656 0.498326 0.421339 O
* 259 0.337656 0.498326 0.742679 O
* 260 0.337656 0.819665 0.421339 O
* 261 0.337656 0.819665 0.742679 O
* 262 0.658996 0.498326 0.421339 O
* 263 0.658996 0.498326 0.742679 O
* 264 0.658996 0.819665 0.421339 O
* 265 0.658996 0.819665 0.742679 O
* 266 0.421339 0.498326 0.337656 O
* 267 0.421339 0.498326 0.658996 O
* 268 0.421339 0.819665 0.337656 O
* 269 0.421339 0.819665 0.658996 O
* 270 0.742679 0.498326 0.337656 O
* 271 0.742679 0.498326 0.658996 O
* 272 0.742679 0.819665 0.337656 O
* 273 0.742679 0.819665 0.658996 O
* 274 0.337656 0.421339 0.498326 O
* 275 0.337656 0.421339 0.819665 O
* 276 0.337656 0.742679 0.498326 O
* 277 0.337656 0.742679 0.819665 O
* 278 0.658996 0.421339 0.498326 O
* 279 0.658996 0.421339 0.819665 O
* 280 0.658996 0.742679 0.498326 O
* 281 0.658996 0.742679 0.819665 O
* 282 0.498326 0.337656 0.421339 O
* 283 0.498326 0.337656 0.742679 O
* 284 0.498326 0.658996 0.421339 O
* 285 0.498326 0.658996 0.742679 O
* 286 0.819665 0.337656 0.421339 O
* 287 0.819665 0.337656 0.742679 O
* 288 0.819665 0.658996 0.421339 O
* 289 0.819665 0.658996 0.742679 O
* 290 0.421339 0.337656 0.498326 O
* 291 0.421339 0.337656 0.819665 O
* 292 0.421339 0.658996 0.498326 O
* 293 0.421339 0.658996 0.819665 O
* 294 0.742679 0.337656 0.498326 O
* 295 0.742679 0.337656 0.819665 O
* 296 0.742679 0.658996 0.498326 O
* 297 0.742679 0.658996 0.819665 O
* 298 0.417991 0.417991 0.417991 O
* 299 0.417991 0.417991 0.739330 O
* 300 0.417991 0.739330 0.417991 O
* 301 0.417991 0.739330 0.739330 O
* 302 0.739330 0.417991 0.417991 O
* 303 0.739330 0.417991 0.739330 O
* 304 0.739330 0.739330 0.417991 O
* 305 0.739330 0.739330 0.739330 O
* 306 0.337656 0.337656 0.260670 O
* 307 0.337656 0.337656 0.582009 O
* 308 0.337656 0.658996 0.260670 O
* 309 0.337656 0.658996 0.582009 O
* 310 0.658996 0.337656 0.260670 O
* 311 0.658996 0.337656 0.582009 O
* 312 0.658996 0.658996 0.260670 O
* 313 0.658996 0.658996 0.582009 O
* 314 0.260670 0.337656 0.337656 O
* 315 0.260670 0.337656 0.658996 O
* 316 0.260670 0.658996 0.337656 O
* 317 0.260670 0.658996 0.658996 O
* 318 0.582009 0.337656 0.337656 O
* 319 0.582009 0.337656 0.658996 O
* 320 0.582009 0.658996 0.337656 O
* 321 0.582009 0.658996 0.658996 O
* 322 0.337656 0.260670 0.337656 O
* 323 0.337656 0.260670 0.658996 O
* 324 0.337656 0.582009 0.337656 O
* 325 0.337656 0.582009 0.658996 O
* 326 0.658996 0.260670 0.337656 O
* 327 0.658996 0.260670 0.658996 O
* 328 0.658996 0.582009 0.337656 O
* 329 0.658996 0.582009 0.658996 O
* 330 0.180335 0.257321 0.341004 O
* 331 0.180335 0.257321 0.662344 O
* 332 0.180335 0.578661 0.341004 O
* 333 0.180335 0.578661 0.662344 O
* 334 0.501674 0.257321 0.341004 O
* 335 0.501674 0.257321 0.662344 O
* 336 0.501674 0.578661 0.341004 O
* 337 0.501674 0.578661 0.662344 O
* 338 0.341004 0.180335 0.257321 O
* 339 0.341004 0.180335 0.578661 O
* 340 0.341004 0.501674 0.257321 O
* 341 0.341004 0.501674 0.578661 O
* 342 0.662344 0.180335 0.257321 O
* 343 0.662344 0.180335 0.578661 O
* 344 0.662344 0.501674 0.257321 O
* 345 0.662344 0.501674 0.578661 O
* 346 0.257321 0.180335 0.341004 O
* 347 0.257321 0.180335 0.662344 O
* 348 0.257321 0.501674 0.341004 O
* 349 0.257321 0.501674 0.662344 O
* 350 0.578661 0.180335 0.341004 O
* 351 0.578661 0.180335 0.662344 O
* 352 0.578661 0.501674 0.341004 O
* 353 0.578661 0.501674 0.662344 O
* 354 0.341004 0.257321 0.180335 O
* 355 0.341004 0.257321 0.501674 O
* 356 0.341004 0.578661 0.180335 O
* 357 0.341004 0.578661 0.501674 O
* 358 0.662344 0.257321 0.180335 O
* 359 0.662344 0.257321 0.501674 O
* 360 0.662344 0.578661 0.180335 O
* 361 0.662344 0.578661 0.501674 O
* 362 0.180335 0.341004 0.257321 O
* 363 0.180335 0.341004 0.578661 O
* 364 0.180335 0.662344 0.257321 O
* 365 0.180335 0.662344 0.578661 O
* 366 0.501674 0.341004 0.257321 O
* 367 0.501674 0.341004 0.578661 O
* 368 0.501674 0.662344 0.257321 O
* 369 0.501674 0.662344 0.578661 O
* 370 0.257321 0.341004 0.180335 O
* 371 0.257321 0.341004 0.501674 O
* 372 0.257321 0.662344 0.180335 O
* 373 0.257321 0.662344 0.501674 O
* 374 0.578661 0.341004 0.180335 O
* 375 0.578661 0.341004 0.501674 O
* 376 0.578661 0.662344 0.180335 O
* 377 0.578661 0.662344 0.501674 O
* 378 0.260670 0.421339 0.421339 O
* 379 0.260670 0.421339 0.742679 O
* 380 0.260670 0.742679 0.421339 O
* 381 0.260670 0.742679 0.742679 O
* 382 0.582009 0.421339 0.421339 O
* 383 0.582009 0.421339 0.742679 O
* 384 0.582009 0.742679 0.421339 O
* 385 0.582009 0.742679 0.742679 O
* 386 0.417991 0.180335 0.180335 O
* 387 0.417991 0.180335 0.501674 O
* 388 0.417991 0.501674 0.180335 O
* 389 0.417991 0.501674 0.501674 O
* 390 0.739330 0.180335 0.180335 O
* 391 0.739330 0.180335 0.501674 O
* 392 0.739330 0.501674 0.180335 O
* 393 0.739330 0.501674 0.501674 O
* 394 0.498326 0.260670 0.498326 O
* 395 0.498326 0.260670 0.819665 O
* 396 0.498326 0.582009 0.498326 O
* 397 0.498326 0.582009 0.819665 O
* 398 0.819665 0.260670 0.498326 O
* 399 0.819665 0.260670 0.819665 O
* 400 0.819665 0.582009 0.498326 O
* 401 0.819665 0.582009 0.819665 O
* 402 0.498326 0.498326 0.260670 O
* 403 0.498326 0.498326 0.582009 O
* 404 0.498326 0.819665 0.260670 O
* 405 0.498326 0.819665 0.582009 O
* 406 0.819665 0.498326 0.260670 O
* 407 0.819665 0.498326 0.582009 O
* 408 0.819665 0.819665 0.260670 O
* 409 0.819665 0.819665 0.582009 O
* 410 0.417991 0.257321 0.257321 O
* 411 0.417991 0.257321 0.578661 O
* 412 0.417991 0.578661 0.257321 O
* 413 0.417991 0.578661 0.578661 O
* 414 0.739330 0.257321 0.257321 O
* 415 0.739330 0.257321 0.578661 O
* 416 0.739330 0.578661 0.257321 O
* 417 0.739330 0.578661 0.578661 O
* 418 0.260670 0.498326 0.498326 O
* 419 0.260670 0.498326 0.819665 O
* 420 0.260670 0.819665 0.498326 O
* 421 0.260670 0.819665 0.819665 O
* 422 0.582009 0.498326 0.498326 O
* 423 0.582009 0.498326 0.819665 O
* 424 0.582009 0.819665 0.498326 O
* 425 0.582009 0.819665 0.819665 O
* 426 0.180335 0.417991 0.180335 O
* 427 0.180335 0.417991 0.501674 O
* 428 0.180335 0.739330 0.180335 O
* 429 0.180335 0.739330 0.501674 O
* 430 0.501674 0.417991 0.180335 O
* 431 0.501674 0.417991 0.501674 O
* 432 0.501674 0.739330 0.180335 O
* 433 0.501674 0.739330 0.501674 O
* 434 0.180335 0.180335 0.417991 O
* 435 0.180335 0.180335 0.739330 O
* 436 0.180335 0.501674 0.417991 O
* 437 0.180335 0.501674 0.739330 O
* 438 0.501674 0.180335 0.417991 O
* 439 0.501674 0.180335 0.739330 O
* 440 0.501674 0.501674 0.417991 O
* 441 0.501674 0.501674 0.739330 O
* 442 0.421339 0.260670 0.421339 O
* 443 0.421339 0.260670 0.742679 O
* 444 0.421339 0.582009 0.421339 O
* 445 0.421339 0.582009 0.742679 O
* 446 0.742679 0.260670 0.421339 O
* 447 0.742679 0.260670 0.742679 O
* 448 0.742679 0.582009 0.421339 O
* 449 0.742679 0.582009 0.742679 O
* 450 0.257321 0.417991 0.257321 O
* 451 0.257321 0.417991 0.578661 O
* 452 0.257321 0.739330 0.257321 O
* 453 0.257321 0.739330 0.578661 O
* 454 0.578661 0.417991 0.257321 O
* 455 0.578661 0.417991 0.578661 O
* 456 0.578661 0.739330 0.257321 O
* 457 0.578661 0.739330 0.578661 O
* 458 0.421339 0.421339 0.260670 O
* 459 0.421339 0.421339 0.582009 O
* 460 0.421339 0.742679 0.260670 O
* 461 0.421339 0.742679 0.582009 O
* 462 0.742679 0.421339 0.260670 O
* 463 0.742679 0.421339 0.582009 O
* 464 0.742679 0.742679 0.260670 O
* 465 0.742679 0.742679 0.582009 O
* 466 0.257321 0.257321 0.417991 O
* 467 0.257321 0.257321 0.739330 O
* 468 0.257321 0.578661 0.417991 O
* 469 0.257321 0.578661 0.739330 O
* 470 0.578661 0.257321 0.417991 O
* 471 0.578661 0.257321 0.739330 O
* 472 0.578661 0.578661 0.417991 O
* 473 0.578661 0.578661 0.739330 O
* 474 0.739330 0.823014 0.823014 O
* 475 0.823014 0.739330 0.823014 O
* 476 0.823014 0.823014 0.739330 O
* 477 0.739330 0.823014 0.501674 O
* 478 0.823014 0.739330 0.501674 O
* 479 0.823014 0.823014 0.417991 O
* 480 0.739330 0.501674 0.823014 O
* 481 0.823014 0.417991 0.823014 O
* 482 0.823014 0.501674 0.739330 O
* 483 0.823014 0.417991 0.501674 O
* 484 0.823014 0.501674 0.417991 O
* 485 0.417991 0.823014 0.823014 O
* 486 0.501674 0.739330 0.823014 O
* 487 0.501674 0.823014 0.739330 O
* 488 0.417991 0.823014 0.501674 O
* 489 0.501674 0.823014 0.417991 O
* 490 0.417991 0.501674 0.823014 O
* 491 0.501674 0.417991 0.823014 O
* 492 0.658996 0.742679 0.176986 O
* 493 0.742679 0.658996 0.176986 O
* 494 0.658996 0.421339 0.176986 O
* 495 0.742679 0.337656 0.176986 O
* 496 0.337656 0.742679 0.176986 O
* 497 0.421339 0.658996 0.176986 O
* 498 0.337656 0.421339 0.176986 O
* 499 0.421339 0.337656 0.176986 O
* 500 0.658996 0.176986 0.742679 O
* 501 0.742679 0.176986 0.658996 O
* 502 0.658996 0.176986 0.421339 O
* 503 0.742679 0.176986 0.337656 O
* 504 0.176986 0.658996 0.742679 O
* 505 0.176986 0.742679 0.658996 O
* 506 0.176986 0.658996 0.421339 O
* 507 0.176986 0.742679 0.337656 O
* 508 0.176986 0.337656 0.742679 O
* 509 0.176986 0.421339 0.658996 O
* 510 0.176986 0.337656 0.421339 O
* 511 0.176986 0.421339 0.337656 O
* 512 0.578661 0.823014 0.341004 O
* 513 0.662344 0.823014 0.257321 O
* 514 0.257321 0.823014 0.662344 O
* 515 0.341004 0.823014 0.578661 O
* 516 0.257321 0.823014 0.341004 O
* 517 0.341004 0.823014 0.257321 O
* 518 0.823014 0.578661 0.662344 O
* 519 0.823014 0.662344 0.578661 O
* 520 0.823014 0.578661 0.341004 O
* 521 0.823014 0.662344 0.257321 O
* 522 0.823014 0.257321 0.662344 O
* 523 0.823014 0.341004 0.578661 O
* 524 0.823014 0.257321 0.341004 O
* 525 0.823014 0.341004 0.257321 O
* 526 0.578661 0.662344 0.823014 O
* 527 0.662344 0.578661 0.823014 O
* 528 0.578661 0.341004 0.823014 O
* 529 0.662344 0.257321 0.823014 O
* 530 0.257321 0.662344 0.823014 O
* 531 0.341004 0.578661 0.823014 O
* 532 0.257321 0.341004 0.823014 O
* 533 0.341004 0.257321 0.823014 O
* 534 0.498326 0.582009 0.176986 O
* 535 0.582009 0.498326 0.176986 O
* 536 0.498326 0.176986 0.260670 O
* 537 0.498326 0.260670 0.176986 O
* 538 0.582009 0.176986 0.176986 O
* 539 0.176986 0.498326 0.260670 O
* 540 0.176986 0.582009 0.176986 O
* 541 0.260670 0.498326 0.176986 O
* 542 0.176986 0.176986 0.260670 O
* 543 0.176986 0.260670 0.176986 O
* 544 0.260670 0.176986 0.176986 O
* 545 0.421339 0.176986 0.337656 O
* 546 0.421339 0.100000 0.260670 O
* 547 0.417991 0.823014 0.180335 O
* 548 0.417991 0.900000 0.257321 O
* 549 0.421339 0.176986 0.658996 O
* 550 0.498326 0.100000 0.658996 O
* 551 0.498326 0.176986 0.582009 O
* 552 0.501674 0.900000 0.662344 O
* 553 0.578661 0.823014 0.662344 O
* 554 0.498326 0.100000 0.337656 O
* 555 0.501674 0.900000 0.341004 O
* 556 0.100000 0.498326 0.658996 O
* 557 0.176986 0.498326 0.582009 O
* 558 0.900000 0.501674 0.662344 O
* 559 0.100000 0.498326 0.337656 O
* 560 0.900000 0.501674 0.341004 O
* 561 0.176986 0.100000 0.658996 O
* 562 0.100000 0.176986 0.658996 O
* 563 0.176986 0.176986 0.582009 O
* 564 0.100000 0.819665 0.658996 O
* 565 0.176986 0.819665 0.582009 O
* 566 0.180335 0.900000 0.662344 O
* 567 0.180335 0.823014 0.739330 O
* 568 0.819665 0.100000 0.658996 O
* 569 0.819665 0.176986 0.582009 O
* 570 0.900000 0.180335 0.662344 O
* 571 0.823014 0.180335 0.739330 O
* 572 0.823014 0.900000 0.662344 O
* 573 0.900000 0.823014 0.662344 O
* 574 0.176986 0.100000 0.337656 O
* 575 0.100000 0.176986 0.337656 O
* 576 0.100000 0.819665 0.337656 O
* 577 0.176986 0.819665 0.260670 O
* 578 0.180335 0.900000 0.341004 O
* 579 0.180335 0.823014 0.417991 O
* 580 0.819665 0.100000 0.337656 O
* 581 0.819665 0.176986 0.260670 O
* 582 0.900000 0.180335 0.341004 O
* 583 0.823014 0.180335 0.417991 O
* 584 0.823014 0.900000 0.341004 O
* 585 0.900000 0.823014 0.341004 O
* 586 0.498326 0.658996 0.100000 O
* 587 0.501674 0.662344 0.900000 O
* 588 0.658996 0.498326 0.100000 O
* 589 0.662344 0.501674 0.900000 O
* 590 0.176986 0.658996 0.100000 O
* 591 0.100000 0.658996 0.176986 O
* 592 0.100000 0.658996 0.819665 O
* 593 0.176986 0.582009 0.819665 O
* 594 0.180335 0.662344 0.900000 O
* 595 0.180335 0.739330 0.823014 O
* 596 0.819665 0.658996 0.100000 O
* 597 0.819665 0.582009 0.176986 O
* 598 0.900000 0.662344 0.180335 O
* 599 0.823014 0.739330 0.180335 O
* 600 0.823014 0.662344 0.900000 O
* 601 0.900000 0.662344 0.823014 O
* 602 0.100000 0.337656 0.498326 O
* 603 0.176986 0.260670 0.498326 O
* 604 0.900000 0.341004 0.501674 O
* 605 0.176986 0.337656 0.100000 O
* 606 0.100000 0.337656 0.176986 O
* 607 0.100000 0.337656 0.819665 O
* 608 0.176986 0.260670 0.819665 O
* 609 0.180335 0.341004 0.900000 O
* 610 0.180335 0.417991 0.823014 O
* 611 0.819665 0.337656 0.100000 O
* 612 0.819665 0.260670 0.176986 O
* 613 0.900000 0.341004 0.180335 O
* 614 0.823014 0.417991 0.180335 O
* 615 0.823014 0.341004 0.900000 O
* 616 0.900000 0.341004 0.823014 O
* 617 0.582009 0.176986 0.498326 O
* 618 0.658996 0.100000 0.498326 O
* 619 0.662344 0.823014 0.578661 O
* 620 0.662344 0.900000 0.501674 O
* 621 0.658996 0.176986 0.100000 O
* 622 0.658996 0.100000 0.176986 O
* 623 0.582009 0.176986 0.819665 O
* 624 0.658996 0.100000 0.819665 O
* 625 0.662344 0.180335 0.900000 O
* 626 0.739330 0.180335 0.823014 O
* 627 0.582009 0.819665 0.176986 O
* 628 0.658996 0.819665 0.100000 O
* 629 0.662344 0.900000 0.180335 O
* 630 0.739330 0.823014 0.180335 O
* 631 0.662344 0.823014 0.900000 O
* 632 0.662344 0.900000 0.823014 O
* 633 0.337656 0.498326 0.100000 O
* 634 0.341004 0.501674 0.900000 O
* 635 0.337656 0.176986 0.100000 O
* 636 0.337656 0.100000 0.176986 O
* 637 0.260670 0.176986 0.819665 O
* 638 0.337656 0.176986 0.742679 O
* 639 0.337656 0.100000 0.819665 O
* 640 0.341004 0.180335 0.900000 O
* 641 0.417991 0.180335 0.823014 O
* 642 0.260670 0.819665 0.176986 O
* 643 0.337656 0.819665 0.100000 O
* 644 0.341004 0.900000 0.180335 O
* 645 0.341004 0.823014 0.900000 O
* 646 0.341004 0.900000 0.823014 O
* 647 0.742679 0.100000 0.260670 O
* 648 0.739330 0.900000 0.257321 O
* 649 0.742679 0.100000 0.582009 O
* 650 0.739330 0.900000 0.578661 O
* 651 0.260670 0.421339 0.100000 O
* 652 0.257321 0.417991 0.900000 O
* 653 0.582009 0.421339 0.100000 O
* 654 0.578661 0.417991 0.900000 O
* 655 0.100000 0.421339 0.582009 O
* 656 0.900000 0.417991 0.578661 O
* 657 0.100000 0.742679 0.260670 O
* 658 0.900000 0.739330 0.257321 O
* 659 0.582009 0.742679 0.100000 O
* 660 0.578661 0.739330 0.900000 O
* 661 0.100000 0.742679 0.582009 O
* 662 0.900000 0.739330 0.578661 O
* 663 0.100000 0.421339 0.260670 O
* 664 0.900000 0.417991 0.257321 O
* 665 0.260670 0.100000 0.421339 O
* 666 0.260670 0.176986 0.498326 O
* 667 0.337656 0.176986 0.421339 O
* 668 0.257321 0.900000 0.417991 O
* 669 0.260670 0.100000 0.742679 O
* 670 0.257321 0.900000 0.739330 O
* 671 0.421339 0.260670 0.100000 O
* 672 0.417991 0.257321 0.900000 O
* 673 0.582009 0.100000 0.742679 O
* 674 0.578661 0.900000 0.739330 O
* 675 0.421339 0.582009 0.100000 O
* 676 0.417991 0.578661 0.900000 O
* 677 0.742679 0.260670 0.100000 O
* 678 0.739330 0.257321 0.900000 O
* 679 0.742679 0.582009 0.100000 O
* 680 0.739330 0.578661 0.900000 O
* 681 0.100000 0.260670 0.421339 O
* 682 0.900000 0.257321 0.417991 O
* 683 0.176986 0.582009 0.498326 O
* 684 0.100000 0.582009 0.421339 O
* 685 0.900000 0.578661 0.417991 O
* 686 0.100000 0.582009 0.742679 O
* 687 0.900000 0.578661 0.739330 O
*
EDGE K
S02 1.0
CONTROL 1 1 1 1 1 1
PRINT 1 0 0 0 0 3
EXAFS 20.0
NLEG 6
RPATH 8.00
*SCF 5.0
EXCHANGE 0
* POLARIZATION 0 0 0
POTENTIALS
* IPOT Z Tag
0 31 Ga
1 8 O
2 31 Ga
ATOMS
* x y z ipot tag distance site_info
0.00000 0.00000 0.00000 0 Ga 0.00000 * Ga_1
-1.07255 -1.07255 -1.07255 1 O 1.85771 * O_305
-1.07255 1.07271 1.07271 1 O 1.85789 * O_474
1.07271 -1.07255 1.07271 1 O 1.85789 * O_475
1.07271 1.07271 -1.07255 1 O 1.85789 * O_476
-3.08912 1.02969 1.02969 2 Ga 3.41514 * Ga_116
1.02969 -3.08912 1.02969 2 Ga 3.41514 * Ga_104
1.02969 1.02969 -3.08912 2 Ga 3.41514 * Ga_91
-1.02971 -1.02971 -3.08912 2 Ga 3.41515 * Ga_65
-3.08912 -1.02971 -1.02971 2 Ga 3.41515 * Ga_57
-1.02971 -3.08912 -1.02971 2 Ga 3.41515 * Ga_50
-0.98670 -3.13193 0.98685 1 O 3.42877 * O_297
-3.13193 -0.98670 0.98685 1 O 3.42877 * O_281
-0.98670 0.98685 -3.13193 1 O 3.42877 * O_273
-3.13193 0.98685 -0.98670 1 O 3.42877 * O_265
0.98685 -3.13193 -0.98670 1 O 3.42877 * O_289
0.98685 -0.98670 -3.13193 1 O 3.42877 * O_257
-3.04610 -1.07255 -3.04610 1 O 4.43935 * O_249
-1.07255 -3.04610 -3.04610 1 O 4.43935 * O_241
-3.04610 -3.04610 -1.07255 1 O 4.43935 * O_233
-3.04610 3.04626 1.07271 1 O 4.43950 * O_632
3.04626 -3.04610 1.07271 1 O 4.43950 * O_601
-3.04610 1.07271 3.04626 1 O 4.43950 * O_631
1.07271 -3.04610 3.04626 1 O 4.43950 * O_600
3.04626 1.07271 -3.04610 1 O 4.43950 * O_573
1.07271 3.04626 -3.04610 1 O 4.43950 * O_572
-0.98670 -5.10551 -0.98670 1 O 5.29276 * O_449
-5.10551 -0.98670 -0.98670 1 O 5.29276 * O_385
-0.98670 -0.98670 -5.10551 1 O 5.29276 * O_465
-5.10551 0.98685 0.98685 1 O 5.29282 * O_425
0.98685 -5.10551 0.98685 1 O 5.29282 * O_401
0.98685 0.98685 -5.10551 1 O 5.29282 * O_409
-1.02971 -5.14850 1.02969 2 Ga 5.35048 * Ga_165
-5.14850 -1.02971 1.02969 2 Ga 5.35048 * Ga_141
-5.14850 1.02969 -1.02971 2 Ga 5.35048 * Ga_157
1.02969 -5.14850 -1.02971 2 Ga 5.35048 * Ga_173
-1.02971 1.02969 -5.14850 2 Ga 5.35048 * Ga_129
1.02969 -1.02971 -5.14850 2 Ga 5.35048 * Ga_143
-3.08912 -3.08912 -3.08912 2 Ga 5.35051 * Ga_71
-4.11881 -4.11881 0.00000 2 Ga 5.82487 * Ga_36
0.00000 -4.11881 -4.11881 2 Ga 5.82487 * Ga_29
-3.04610 -5.19133 1.07271 1 O 6.11387 * O_527
-5.19133 -3.04610 1.07271 1 O 6.11387 * O_526
-5.19133 1.07271 -3.04610 1 O 6.11387 * O_553
1.07271 -5.19133 -3.04610 1 O 6.11387 * O_518
-3.04610 1.07271 -5.19133 1 O 6.11387 * O_619
1.07271 -3.04610 -5.19133 1 O 6.11387 * O_519
-1.07255 -5.19133 3.04626 1 O 6.11392 * O_680
-5.19133 -1.07255 3.04626 1 O 6.11392 * O_660
-5.19133 3.04626 -1.07255 1 O 6.11392 * O_674
3.04626 -5.19133 -1.07255 1 O 6.11392 * O_687
-1.07255 3.04626 -5.19133 1 O 6.11392 * O_650
3.04626 -1.07255 -5.19133 1 O 6.11392 * O_662
-3.13193 -5.10551 -3.13193 1 O 6.75901 * O_329
-5.10551 -3.13193 -3.13193 1 O 6.75901 * O_321
-3.13193 -3.13193 -5.10551 1 O 6.75901 * O_313
-2.05940 -6.17821 -2.05940 2 Ga 6.83027 * Ga_15
-2.05940 -2.05940 -6.17821 2 Ga 6.83027 * Ga_9
-7.16491 -1.07255 1.07271 1 O 7.32373 * O_486
-1.07255 -7.16491 1.07271 1 O 7.32373 * O_480
-7.16491 1.07271 -1.07255 1 O 7.32373 * O_487
1.07271 -7.16491 -1.07255 1 O 7.32373 * O_482
-1.07255 1.07271 -7.16491 1 O 7.32373 * O_477
1.07271 -1.07255 -7.16491 1 O 7.32373 * O_478
-5.19133 -5.19133 -1.07255 1 O 7.41959 * O_473
-5.19133 -1.07255 -5.19133 1 O 7.41959 * O_457
-1.07255 -5.19133 -5.19133 1 O 7.41959 * O_417
-6.17821 -2.05940 -4.05949 2 Ga 7.67404 * Ga_204
-3.08912 -5.14850 -5.14850 2 Ga 7.90928 * Ga_188
-5.14850 -5.14850 -3.08912 2 Ga 7.90928 * Ga_187
-3.08912 -7.20790 1.02969 2 Ga 7.90928 * Ga_99
-7.20790 -3.08912 1.02969 2 Ga 7.90928 * Ga_97
-7.20790 1.02969 -3.08912 2 Ga 7.90928 * Ga_80
1.02969 -7.20790 -3.08912 2 Ga 7.90928 * Ga_85
-3.08912 1.02969 -7.20790 2 Ga 7.90928 * Ga_112
-7.25074 -3.13193 -0.98670 1 O 7.95963 * O_285
-0.98670 -7.25074 -3.13193 1 O 7.95963 * O_271
-3.13193 -7.25074 -0.98670 1 O 7.95963 * O_263
-7.25074 -0.98670 -3.13193 1 O 7.95963 * O_253
-0.98670 -3.13193 -7.25074 1 O 7.95963 * O_296
-3.13193 -0.98670 -7.25074 1 O 7.95963 * O_280
* END
# This paths.dat file was written by Demeter 0.9.26
# Distance fuzz = 0.030 A
# The central atom is denoted by this token: @
# Cluster size = 5.00 A, containing 80 atoms
# 23 paths were found within 5.000 A
# Forward scattering cutoff 20.00
# Angle fuzz = 3.00 degrees
# Rmultiplier = 1.00
# Suppressing eta: yes
# Ranking criterion = feff -- feff's curved wave amplitude ratio
# Post criterion = 3.00
# ----------------------------------------------------------------------
# Abs Z=31 Rmt= 1.031 Rnm= 1.362
# Pot 1 Z=31 Rmt= 1.118 Rnm= 1.357
# Pot 2 Z= 8 Rmt= 0.872 Rnm= 1.092
# Gam_ch=2.129E+00
# Mu=-3.990E+00 kf=2.225E+00 Vint=-2.286E+01 Rs_int= 1.630
# ----------------------------------------------------------------------
# degen Reff scattering path I Rank legs
type
0001 4.000 1.858 --- @ O88.1 @ 2 100.00 2
single scattering
0002 12.000 3.375 --- @ O88.1 O259.1 @ 1 13.96 3
other double scattering
0003 6.000 3.415 --- @ Ga50.1 @ 2 35.35 2
single scattering
0004 6.000 3.429 --- @ O40.1 @ 2 33.56 2
single scattering
0005 12.000 3.645 --- @ O88.1 Ga50.1 @ 1 14.53 3
obtuse triangle
0006 4.000 3.716 --- @ O88.1 @ O88.1 @ 0 5.58 4
rattle
0007 12.000 3.716 --- @ O88.1 @ O259.1 @ 0 2.14 4
hinge
0008 6.000 3.875 --- @ O88.1 Ga50.1 O88.1 @ 0 3.29 4
dog-leg
0009 24.000 4.100 --- @ O88.1 O40.1 @ 1 14.26 3
other double scattering
0010 24.000 4.431 --- @ Ga50.1 O72.1 @ 0 6.94 3
other double scattering
0011 12.000 4.433 --- @ O88.1 Ga116.1 @ 0 1.91 3
other double scattering
0012 9.000 4.440 --- @ O414.1 @ 2 24.95 2
single scattering
0013 18.000 4.544 --- @ O88.1 O32.1 @ 2 32.71 3
obtuse triangle
0014 9.000 4.649 --- @ O88.1 O32.1 O88.1 @ 1 13.77 4
dog-leg
0015 12.000 4.663 --- @ O88.1 Ga50.1 O258.1 @ 0 0.59 4
other triple scattering
0016 12.000 4.746 --- @ O259.1 O72.1 @ 0 2.75 3
other double scattering
0017 12.000 4.771 --- @ O88.1 O40.1 O88.1 @ 0 1.87 4
dog-leg
0018 6.000 4.824 --- @ O40.1 O56.1 @ 0 1.51 3
acute triangle
0019 12.000 4.871 --- @ Ga50.1 Ga57.1 @ 0 1.54 3
acute triangle
0020 12.000 4.891 --- @ O88.1 O259.1 O88.1 @ 1 9.04 4
dog-leg
0021 24.000 4.936 --- @ Ga50.1 O16.1 @ 0 4.36 3
other double scattering
0022 6.000 4.946 --- @ O40.1 O72.1 @ 0 1.34 3
acute triangle
0023 24.000 4.968 --- @ O259.1 Ga50.1 @ 0 6.19 3
obtuse triangle
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