[Ifeffit] [EXTERN] question concerning the limitations of the webatoms program
Esmael Balaghi
esmael.balaghi at fit.uni-freiburg.de
Mon Apr 29 12:11:18 CDT 2024
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 at 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
-------------- next part --------------
# 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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