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planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 4814f53888643f1d3667789050914675fffb7d59
author muon-spectroscopy-computational-project
date Fri, 23 Aug 2024 14:10:38 +0000
parents edf7f8ccf4af
children
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 * This feff6 file was generated by Demeter 0.9.25
 * Demeter written by and copyright (c) Bruce Ravel, 2006-2016

 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
 * title = Rh4 (C O)12
 * title = Wei, C.H.
 * title =  Structural analyses of tetracobalt dodecacarbonyl and tetrarhodium
 * title =  dodecacarbonyl. crystallographic treatments of a disordered structure and
 * title =  a twinned composite
 * space = P 1 21/c 1
 * a     =   9.24000    b    =  12.02000    c     =  17.74000
 * alpha =  90.00000    beta =  90.01000    gamma =  90.00000
 * rmax  =   8.00000    core  = Rh2
 # polarization = 0  0  0
 * shift =   0  0  0
 * atoms
 * # el.     x           y           z        tag
 *   Rh     0.80300     0.12960     0.11700   Rh2       
 *   O      0.32670     0.09340     0.15840   O10       
 *   O      0.47530     0.42690     0.24520   O11       
 *   O      0.64010     0.15120     0.97000   O7        
 *   C      0.80890     0.35860     0.30760   C2        
 *   O      0.99670     0.08910     0.25960   O5        
 *   C      0.98250     0.12050     0.04890   C6        
 *   O      0.72440     0.60230     0.15200   O3        
 *   Rh     0.72980     0.25550     0.24390   Rh4       
 *   O      0.06690     0.11270     0.01760   O6        
 *   C      0.40570     0.15010     0.13420   C10       
 *   C      0.88320     0.15360     0.21520   C5        
 *   C      0.83230     0.37670     0.00980   C1        
 *   O      0.73780     0.87010     0.12710   O9        
 *   C      0.56420     0.35920     0.22170   C11       
 *   C      0.03540     0.36270     0.14590   C4        
 *   Rh     0.82980     0.35370     0.11720   Rh1       
 *   Rh     0.56000     0.25930     0.11900   Rh3       
 *   C      0.77150     0.51620     0.13940   C3        
 *   C      0.64400     0.15530     0.31920   C8        
 *   O      0.38340     0.40770     0.02090   O12       
 *   O      0.87610     0.36940     0.94120   O1        
 *   O      0.12820     0.37820     0.16300   O4        
 *   O      0.89300     0.39590     0.35940   O2        
 *   C      0.46010     0.35540     0.06580   C12       
 *   C      0.64700     0.16520     0.04390   C7        
 *   O      0.57470     0.12500     0.36390   O8        
 *   C      0.73760     0.96320     0.11150   C9        
 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--

 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
 *  total mu*x=1:  112.246 microns,  unit edge step:  136.115 microns
 *  specific gravity:  2.521
 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
 *  normalization correction:    0.00020 ang^2
 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
 
 TITLE Rh4 (C O)12
 TITLE Wei, C.H.
 TITLE  Structural analyses of tetracobalt dodecacarbonyl and tetrarhodium
 TITLE  dodecacarbonyl. crystallographic treatments of a disordered structure and
 TITLE  a twinned composite

 HOLE      1   1.0   * FYI: (Rh K edge @ 23220 eV, second number is S0^2)
 *         mphase,mpath,mfeff,mchi
 CONTROL   1      1     1     1
 PRINT     1      0     0     0

 RMAX      5.0
 *POLARIZATION  0   0   0

 POTENTIALS
  * ipot   Z      tag
     0     45     Rh        
     1     45     Rh        
     2     8      O         
     3     6      C         


 ATOMS                  * this list contains 124 atoms
 *   x          y          z     ipot tag           distance
    0.00000    0.00000    0.00000  0  Rh2           0.00000
   -0.74105    0.28848   -1.74194  3  C5.1          1.91487
    1.44144    0.42791    1.29654  3  C7.1          1.98542
   -1.65858   -0.10938    1.20838  3  C6.1          2.05500
    0.60430   -2.00013    0.09746  3  C9.1          2.09170
   -0.24763    2.69368   -0.00350  1  Rh1.1         2.70504
    2.24532    1.55899   -0.03587  1  Rh3.1         2.73372
    0.67637    1.51332   -2.25132  1  Rh4.1         2.79572
   -2.43844   -0.20314    1.76378  2  O6.1          3.01632
    1.50520    0.25963    2.60752  2  O7.1          3.02195
   -1.78979   -0.48681   -2.52941  2  O5.1          3.13660
    0.60245   -3.11919   -0.17928  2  O9.1          3.18189
   -0.27073    2.97014    1.90178  3  C1.1          3.53720
   -2.14738    2.80186   -0.51231  3  C4.1          3.56709
    3.67105    0.24641   -0.30577  3  C10.1         3.69200
    1.46916    0.30891   -3.58728  3  C8.1          3.88876
   -1.20212   -2.91245    2.38801  2  O6.2          3.95349
    2.20651    2.75979   -1.85776  3  C11.1         3.99205
   -2.80896   -2.80907   -0.41817  2  O2.1          3.99450
    3.16840    2.71412    0.90774  3  C12.1         4.26956
   -0.67544    2.88240    3.11881  2  O1.1          4.30016
    2.57149   -2.43645   -2.44502  2  O11.1         4.30430
   -3.00485    2.98817   -0.81552  2  O4.1          4.31548
   -0.05452    2.75258   -3.38123  3  C2.1          4.36032
    4.40101   -0.43512   -0.73520  2  O10.1         4.48316
   -1.98198   -3.00620    2.94341  3  C6.2          4.65072
   -0.83160   -0.30651    4.56997  2  O2.2          4.65512
    0.29106    4.64693   -0.39743  3  C3.1          4.67297
    2.10949   -0.05529   -4.38037  2  O8.1          4.86217
   -4.83899   -0.43512   -0.73359  2  O10.2         4.91358
   -0.63571   -3.02183   -3.90269  2  O4.2          4.97660
   -3.58604   -3.25742   -1.33697  3  C2.2          5.02573
    3.02795    3.57355   -2.27480  2  O11.2         5.20705
    3.87710    3.34276    1.70414  2  O12.1         5.39538
   -0.83160    3.20093   -4.30003  2  O2.3          5.42474
   -0.05452    0.14184    5.48877  3  C2.3          5.49087
   -1.49318   -3.20814   -4.20589  3  C4.2          5.49648
    3.39293   -3.25021   -2.86205  3  C11.2         5.50156
    4.09424   -3.37522    1.54267  2  O7.2          5.52582
   -5.56895    0.24641   -0.30416  3  C10.2         5.58269
    1.19843   -2.68046    4.88539  2  O10.3         5.69983
    0.72626    5.68185   -0.62103  2  O3.1          5.76165
    2.10949    2.94971    4.48963  2  O8.2          5.77126
   -0.67544    0.01202   -5.75119  2  O1.2          5.79073
    1.92839   -3.36199    4.45595  3  C10.3         5.90569
   -4.24486   -1.11546    4.05433  3  C9.2          5.97500
   -4.36682   -0.32815   -4.09718  2  O3.2          5.99697
   -3.93162   -1.36307   -4.32078  3  C3.2          5.99873
    1.46916    2.58550    5.28272  3  C8.2          6.06221
   -4.24301    0.00361    4.33107  2  O9.2          6.06311
    4.15800   -3.54350    2.85364  3  C7.2          6.16349
   -1.85077    5.52319   -2.18879  2  O5.2          6.22268
    1.72234    5.56165    2.44605  2  O12.2         6.31519
   -3.64056   -3.11558    4.15180  1  Rh2.1         6.34018
   -5.14576   -3.37522    1.54428  2  O7.3          6.34474
    4.87318   -0.32815   -4.09879  2  O3.3          6.37618
    0.72626   -6.33815   -0.62103  2  O3.4          6.40978
    4.99514   -1.11546    4.05272  3  C9.3          6.52842
   -5.36290    3.34276    1.70575  2  O12.3         6.54555
    4.99699    0.00361    4.32946  2  O9.3          6.61167
    5.65396   -3.25742   -1.33858  3  C2.4          6.66107
   -3.39293   -3.31632   -4.71470  1  Rh1.2         6.68867
   -4.31693   -4.49668   -2.46688  1  Rh4.2         6.70384
   -6.07160    2.71412    0.90935  3  C12.2         6.71250
   -2.96512   -5.99798    1.03299  2  O1.3          6.77014
   -2.96512    6.02202    1.03299  2  O1.4          6.79144
    0.67637    1.38110    6.61868  1  Rh4.3         6.79498
   -5.08200   -3.54350    2.85525  3  C7.3          6.82170
   -4.24301    2.89081   -4.53893  2  O9.4          6.85286
    3.48995    5.95471   -0.33944  2  O8.3          6.91039
    1.19843    5.57488   -3.98461  2  O10.4         6.95648
    1.50520    2.63478   -6.26248  2  O7.4          6.95891
    2.43104   -3.29588   -5.62755  3  C12.3         6.96004
    6.23515    2.98817   -0.81713  2  O4.3          6.96233
   -0.27073   -0.07573   -6.96822  3  C1.2          6.97389
    5.30838   -1.36307   -4.32239  3  C3.3          6.97996
    3.48995   -6.06529   -0.33944  2  O8.4          7.00591
    6.80156   -0.20314    1.76217  2  O6.3          7.02907
    6.43104   -2.80907   -0.41979  2  O2.4          7.03032
   -2.89951   -5.72152   -2.97627  3  C5.2          7.07115
    2.43104   -5.82970    3.24245  3  C12.4         7.09992
   -1.85077   -6.49681   -2.18879  2  O5.3          7.10104
    4.92307   -4.49668   -2.46849  1  Rh4.4         7.10987
    3.35412   -4.67458    4.18605  1  Rh3.2         7.11511
    1.72234   -6.45835    2.44605  2  O12.4         7.11757
    4.13028   -5.70109   -1.13253  3  C8.3          7.13051
    1.72234   -2.66724   -6.42395  2  O12.5         7.16574
   -6.99468    1.55899   -0.03426  1  Rh3.3         7.16639
   -3.36983    5.93427    2.25002  3  C1.3          7.18568
   -4.36682    3.22256    4.77282  2  O3.5          7.22730
   -5.84707   -3.25021   -2.86044  3  C11.3         7.27559
    3.35412   -4.45101   -4.68395  1  Rh3.4         7.28017
    3.02795   -0.67913    6.59520  2  O11.3         7.28879
   -3.36983   -6.08573    2.25002  3  C1.4          7.31125
    4.99699    2.89081   -4.54054  2  O9.5          7.34460
    2.20651    0.13462    7.01224  3  C11.4         7.35243
   -3.93162    4.25748    4.54922  3  C3.4          7.36744
    0.29106   -7.37307   -0.39743  3  C3.5          7.38951
   -2.89951   -3.40406    5.89373  3  C5.3          7.39803
    2.43104    6.19030    3.24245  3  C12.5         7.39887
   -1.78979    3.38123    6.34059  2  O5.4          7.40534
   -1.85077   -2.62877    6.68121  2  O5.5          7.41447
   -6.66851   -2.43645   -2.44341  2  O11.4         7.50837
    1.92839   -5.76359   -4.41405  3  C10.4         7.51142
   -6.21205    3.57355   -2.27318  2  O11.5         7.51846
    4.87318    3.22256    4.77121  2  O3.6          7.54302
   -2.89951    6.29848   -2.97627  3  C5.4          7.54561
   -4.24486    4.00987   -4.81567  3  C9.4          7.56892
   -0.74105    2.60594    7.12806  3  C5.5          7.62557
    4.13028    6.31891   -1.13253  3  C8.4          7.63351
    5.59944   -3.11558    4.15018  1  Rh2.2         7.63444
    7.09262    2.80186   -0.51392  3  C4.3          7.64329
    1.19843   -6.44512   -3.98461  2  O10.5         7.67157
    7.58142   -0.10938    1.20677  3  C6.3          7.67764
   -1.49318   -5.91745    4.66411  3  C4.4          7.68112
   -5.10972   -5.70109   -1.13092  3  C8.5          7.73890
   -0.63571    5.91624    4.96731  2  O4.4          7.75115
   -7.03349    2.75979   -1.85615  3  C11.5         7.78021
   -1.49318    6.10255    4.66411  3  C4.5          7.82462
    7.45021   -0.48681   -2.53102  2  O5.6          7.88345
   -0.63571   -6.10376    4.96731  2  O4.5          7.89520
    1.92839    6.25641   -4.41405  3  C10.5         7.89590
   -3.39293   -5.80927    4.15530  1  Rh1.3         7.90734
   -7.79856    0.42791    1.29815  3  C7.4          7.91744

 END