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MIR Tutorial Bath - MLPHARE / VECREF
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8. Suggested procedure for phasing and refinement with MLPHARE / VECREF

  1. Compute the isomorphous difference Pattersons for all derivatives to the maximum resolution of the derivative (i.e. without resolution cutoffs).

    #
    fft  HKLIN uffhscal  MAPOUT ufdp  <<EOD
    TITLE  UF FH scaled native 3A isodif Patterson.
    PATT
    BIAS   1          ! Compensate for over-estimation of weak reflections.
    LABIN  F1=FUF  SIG1=SIGFUF  F2=FNAT  SIG2=SIGFNAT
    GRID   120 108 72
    VF000  151447.56                           ! "Volume" from FHSCAL output.
    EOD
    
    if ($status) exit
    
    fft  HKLIN uafhscal  MAPOUT uadp  <<EOD
    TITLE  UAc FH scaled native 3A isodif Patterson.
    PATT
    BIAS   1
    LABIN  F1=FUAC  SIG1=SIGFUAC  F2=FNAT  SIG2=SIGFNAT
    GRID   120 108 72
    VF000  151595.69                           ! "Volume" from FHSCAL output.
    EOD
    
    if ($status) exit
    
    fft  HKLIN usfhscal  MAPOUT usdp  <<EOD
    TITLE  US FH scaled native 3A isodif Patterson.
    PATT
    BIAS   1
    LABIN  F1=FUS  SIG1=SIGFUS  F2=FNAT  SIG2=SIGFNAT
    GRID   120 108 72
    VF000  133105.75                           ! "Volume" from FHSCAL output.
    EOD
    
    if ($status) exit
    
    fft  HKLIN ptfhscal  MAPOUT ptdp  <<EOD
    TITLE  PtCl FH scaled native 3A isodif Patterson.
    PATT
    BIAS   1
    LABIN  F1=FPTCL  SIG1=SIGFPTCL  F2=FNAT  SIG2=SIGFNAT
    GRID   120 108 72
    VF000  146681.38                           ! "Volume" from FHSCAL output.
    EOD
    
    if ($status) exit
    
    fft  HKLIN ybfhscal  MAPOUT ybdp  <<EOD
    TITLE  YbCl FH scaled native 3A isodif Patterson.
    PATT
    BIAS   1
    LABIN  F1=FYBCL  SIG1=SIGFYBCL  F2=FNAT  SIG2=SIGFNAT
    GRID   120 108 72
    VF000  160414.22                           ! "Volume" from FHSCAL output.
    EOD
    
    if ($status) exit
    
    fft  HKLIN hgfhscal  MAPOUT hgdp  <<EOD
    TITLE  PCMBS FH scaled native 3A isodif Patterson.
    PATT
    BIAS   1
    LABIN  F1=FPCMBS  SIG1=SIGFPCMBS  F2=FNAT  SIG2=SIGFNAT
    GRID   120 108 72
    VF000  150653.00                           ! "Volume" from FHSCAL output.
    EOD
    

    Again, note that the BIAS factor, whose function is to reduce the contribution to the Patterson of the weak high resolution reflections, which would otherwise contribute mainly noise, should only be used if the standard deviations of the amplitudes are reliable.

  2. Provided there is no evidence of non-isomorphism, from the "best" Patterson, locate 1 or 2 major sites.

  3. Refine with VECREF the site occupancies alone, then the occupancies and coordinates, then these plus the B parameters (this is all done in one job). Note that the site coordinates have been modified from those produced by the run of VECSUM (section 4.3.4.) with an origin shift of (0,½,0), together with a symmetry transformation of the space group. This was done purely to allow easy comparison of the resultant phases with those produced by the previous MLPHARE procedure.

    #
    vecref  MAPIN ufdp  ATOUT ufvr.xyz  <<EOD
    TITLE  VECREF PBGD UF deriv - native.  Isodif 3A.
    SPACEG P21212
    RESOL  20 3
    CYCLES 3 5 5
    BREF
    ATOM   U 1  1  .28  .18  .84  25
    ATOM   U 2  1  .68  .18  .34  25
    EOD
    
  4. Using MLPHARE in phase-only mode, calculate phases based on this derivative.

    #
    mlphare  HKLIN pbgd_fhscal  HKLOUT ufmp  <<EOD
    CYCLES 3
    LABIN  FP=FNAT   SIGFP=SIGFNAT   -
           FPH1=FUF  SIGFPH1=SIGFUF
    LABOUT ALLIN
    PRINT  AVF AVE
    
    DERIV  UF
    DCYCLE PHASE ALL
    ATOM  U         0.2864    0.1706    0.8346    1.0197    1.0197 BFAC     29.45
    ATOM  U         0.6840    0.1865    0.3449    0.6344    0.6344 BFAC     45.14
    EOD
    
  5. Using FFT and PEAKMAX, get all the peaks in the difference Fourier higher than a specified threshold (4s is suggested), with symmetry-related peaks eliminated. This can either be done by manually editing the logfile output from PEAKMAX, or writing a jiffy program to extract the sites, check for symmetry duplicates, and reformat the site coordinates ready for insertion into the VECREF script. The occupancies can be set all equal to 1, or better still, scaled in proportion to the peak heights; the B factors can be initialised to 25.

    #
    fft  HKLIN ufmp  MAPOUT ufmpdf  <<EOD
    TITLE  UF diff Fourier phased on UF derivative refined by VECREF.
    LABIN  F1=FUF  SIG1=SIGFUF  F2=FNAT  SIG2=SIGFNAT  PHI=PHIB  W=FOM
    EOD
    
    if ($status) exit
    
    peakmax  MAPIN ufmpdf  <<EOD
    THRESH RMS 4
    OUTPUT NONE
    EOD
    rm ufmpdf.map
    
  6. Put all sites in together to refine with VECREF, as in step m.

    The program will eliminate sites that either refine to low occupancy (e.g. < 2s), or to unrealistically low (e.g. < 0) or high (e.g. > 200) values of the B parameter.

    #
    vecref  MAPIN ufdp  ATOUT ufvr1.xyz  <<EOD
    TITLE  VECREF PBGD UF deriv - native.  Isodif 3A.
    SPACEG P21212
    RESOL  20 3
    CYCLES 3 5 10
    BREF
    ATOM U  1  1  .28615  0.17076  0.83455   25
    ATOM U  2  1  .68374  0.18610  0.34608   25
    ATOM U  3  1  .18484  0.19094  0.89099   25
    ATOM U  4  1  .28470  0.23418  0.83511   25
    ATOM U  5  1  .28609  0.10676  0.83399   25
    ATOM U  6  1  .28079  0.16491  0.94649   25
    ATOM U  7  1  .50025  0.25000  0.61053   25
    ATOM U  8  1  .28066  0.16519  0.72478   25
    ATOM U  9  1  .78356  0.16182  0.40031   25
    EOD
    
  7. Repeat steps n and o, but calculate the cross-difference Fourier for the next derivative.

    #
    mlphare  HKLIN pbgd_fhscal  HKLOUT ufmp  <<EOD
    CYCLES 3
    LABIN  FP=FNAT      SIGFP=SIGFNAT   -
           FPH1=FUF     SIGFPH1=SIGFUF
    LABOUT ALLIN
    PRINT  AVF AVE
    
    DERIV  UF
    DCYCLE PHASE ALL
    ATOM  U         0.2859    0.1691    0.8332    1.4204    1.4204 BFAC     34.96
    ATOM  U         0.6825    0.1874    0.3440    0.5731    0.5731 BFAC     46.02
    ATOM  U         0.1846    0.1869    0.8877    0.4607    0.4607 BFAC     11.85
    ATOM  U         0.5005    0.2449    0.6131    0.4474    0.4474 BFAC     17.45
    EOD
    
    if ($status) exit
    
    fft  HKLIN ufmp  MAPOUT uampdf  <<EOD
    TITLE  UAc diff Fourier phased on UF derivative refined by VECREF.
    LABIN  F1=FUAC  SIG1=SIGFUAC  F2=FNAT  SIG2=SIGFNAT  PHI=PHIB  W=FOM
    EOD
    
    if ($status) exit
    
    peakmax  MAPIN uampdf  <<EOD
    THRESH RMS 4
    OUTPUT NONE
    EOD
    rm ufmp.mtz uampdf.map
    
  8. Refine all sites together for this derivative, as in step p.

    #
    vecref  MAPIN uadp  ATOUT uavr1.xyz  <<EOD
    TITLE  VECREF PBGD UAc deriv - native.  Isodif 3A.
    SPACEG P21212
    RESOL  20 3
    CYCLES 3 5 10
    BREF
    ATOM U  1  1  .28561  0.16973  0.83464   25
    ATOM U  2  1  .18535  0.18616  0.88867   25
    ATOM U  3  1  .49905  0.25000  0.61358   25
    ATOM U  4  1  .68243  0.18754  0.34529   25
    ATOM U  5  1  .28067  0.10440  0.83276   25
    ATOM U  6  1  .04065  0.25000  0.46040   25
    ATOM U  7  1  .28534  0.23489  0.82928   25
    EOD
    
  9. Add all the new refined sites for the new derivative to the input for MLPHARE.

    Repeat steps q and r for each of the remaining derivatives.

    #
    mlphare  HKLIN pbgd_fhscal  HKLOUT uamp  <<EOD
    CYCLES 3
    LABIN  FP=FNAT      SIGFP=SIGFNAT    -
           FPH1=FUF     SIGFPH1=SIGFUF   -
           FPH2=FUAC    SIGFPH2=SIGFUAC
    LABOUT ALLIN
    PRINT  AVF AVE
    
    DERIV  UF
    DCYCLE PHASE ALL
    ATOM  U         0.2859    0.1691    0.8332    1.4204    1.4204 BFAC     34.96
    ATOM  U         0.6825    0.1874    0.3440    0.5731    0.5731 BFAC     46.02
    ATOM  U         0.1846    0.1869    0.8877    0.4607    0.4607 BFAC     11.85
    ATOM  U         0.5005    0.2449    0.6131    0.4474    0.4474 BFAC     17.45
    
    DERIV  UAc
    DCYCLE PHASE ALL
    ATOM  U         0.2881    0.1705    0.8453    0.7896    0.7896 BFAC     41.58
    ATOM  U         0.1844    0.1846    0.8904    0.9079    0.9079 BFAC     16.16
    ATOM  U         0.4855    0.2383    0.6310    0.5954    0.5954 BFAC     22.73
    ATOM  U         0.6819    0.1883    0.3428    0.2363    0.2363 BFAC     37.83
    ATOM  U         0.0398    0.2416    0.4586    0.7912    0.7912 BFAC     45.86
    EOD
    
    if ($status) exit
    
    fft  HKLIN uamp  MAPOUT usmpdf  <<EOD
    TITLE  US diff Fourier phased on UF & UAc derivatives refined by VECREF.
    LABIN  F1=FUS  SIG1=SIGFUS  F2=FNAT  SIG2=SIGFNAT  PHI=PHIB  W=FOM
    EOD
    
    if ($status) exit
    
    peakmax  MAPIN usmpdf  <<EOD
    THRESH RMS 4
    OUTPUT NONE
    EOD
    rm uamp.mtz usmpdf.map
    
    
    #
    vecref  MAPIN usdp  ATOUT usvr1.xyz  <<EOD
    TITLE  VECREF PBGD US deriv - native.  Isodif 3A.
    SPACEG P21212
    RESOL  20 3
    CYCLES 3 5 10
    BREF
    ATOM U  1  1  .18184  0.19281  0.88767   25
    ATOM U  1  1  .28535  0.17936  0.83471   25
    ATOM U  1  1  .66149  0.13307  0.90081   25
    ATOM U  1  1  .69055  0.17053  0.85079   25
    ATOM U  1  1  .87630  0.05247  0.65764   25
    ATOM U  1  1  .49026  0.23516  0.63313   25
    ATOM U  1  1  .71442  0.13248  0.76857   25
    ATOM U  1  1  .67905  0.03676  0.10827   25
    ATOM U  1  1  .89558  0.14894  0.14228   25
    ATOM U  1  1  .78685  0.17541  0.81784   25
    EOD
    
    
    
    #
    mlphare  HKLIN pbgd_fhscal  HKLOUT usmp  <<EOD
    CYCLES 3
    LABIN  FP=FNAT      SIGFP=SIGFNAT    -
           FPH1=FUF     SIGFPH1=SIGFUF   -
           FPH2=FUAC    SIGFPH2=SIGFUAC  -
           FPH3=FUS     SIGFPH3=SIGFUS
    LABOUT ALLIN
    PRINT  AVF AVE
    
    DERIV  UF
    DCYCLE PHASE ALL
    ATOM  U         0.2859    0.1691    0.8332    1.4204    1.4204 BFAC     34.96
    ATOM  U         0.6825    0.1874    0.3440    0.5731    0.5731 BFAC     46.02
    ATOM  U         0.1846    0.1869    0.8877    0.4607    0.4607 BFAC     11.85
    ATOM  U         0.5005    0.2449    0.6131    0.4474    0.4474 BFAC     17.45
    
    DERIV  UAc
    DCYCLE PHASE ALL
    ATOM  U         0.2881    0.1705    0.8453    0.7896    0.7896 BFAC     41.58
    ATOM  U         0.1844    0.1846    0.8904    0.9079    0.9079 BFAC     16.16
    ATOM  U         0.4855    0.2383    0.6310    0.5954    0.5954 BFAC     22.73
    ATOM  U         0.6819    0.1883    0.3428    0.2363    0.2363 BFAC     37.83
    ATOM  U         0.0398    0.2416    0.4586    0.7912    0.7912 BFAC     45.86
    
    DERIV  US
    DCYCLE PHASE ALL
    ATOM  U         0.1826    0.1927    0.8884    0.7042    0.7042 BFAC     30.66
    EOD
    
    if ($status) exit
    
    fft  HKLIN usmp  MAPOUT ptmpdf  <<EOD
    TITLE  PtCl diff Fourier phased on UF, UAc & US derivatives refined by VECREF.
    LABIN  F1=FPTCL  SIG1=SIGFPTCL  F2=FNAT  SIG2=SIGFNAT  PHI=PHIB  W=FOM
    EOD
    
    if ($status) exit
    
    peakmax  MAPIN ptmpdf  <<EOD
    THRESH RMS 4
    OUTPUT NONE
    EOD
    rm usmp.mtz ptmpdf.map
    
    
    #
    vecref  MAPIN ptdp  ATOUT ptvr1.xyz  <<EOD
    TITLE  VECREF PBGD PtCl deriv - native.  Isodif 3A.
    SPACEG P21212
    RESOL  20 3
    CYCLES 3 5 10
    BREF
    ATOM PT  1  1  .25247  0.04321  0.40324   25
    ATOM PT  2  1  .17795  0.20318  0.89739   25
    ATOM PT  3  1  .15464  0.04206  0.53930   25
    ATOM PT  4  1  .28551  0.13117  0.84088   25
    ATOM PT  5  1  .28334  0.20094  0.83942   25
    ATOM PT  6  1  .18329  0.15558  0.91884   25
    ATOM PT  7  1  .08052  0.23379  0.40924   25
    ATOM PT  8  1  .12630  0.15489  0.41827   25
    ATOM PT  9  1  .28262  0.16810  0.76787   25
    ATOM PT 10  1  .00000  0.00000  0.53845   25
    EOD
    
    
    
    #
    mlphare  HKLIN pbgd_fhscal  HKLOUT ptmp  <<EOD
    CYCLES 3
    LABIN  FP=FNAT      SIGFP=SIGFNAT     -
           FPH1=FUF     SIGFPH1=SIGFUF    -
           FPH2=FUAC    SIGFPH2=SIGFUAC   -
           FPH3=FUS     SIGFPH3=SIGFUS    -
           FPH4=FPTCL   SIGFPH4=SIGFPTCL
    LABOUT ALLIN
    PRINT  AVF AVE
    
    DERIV  UF
    DCYCLE PHASE ALL
    ATOM  U         0.2859    0.1691    0.8332    1.4204    1.4204 BFAC     34.96
    ATOM  U         0.6825    0.1874    0.3440    0.5731    0.5731 BFAC     46.02
    ATOM  U         0.1846    0.1869    0.8877    0.4607    0.4607 BFAC     11.85
    ATOM  U         0.5005    0.2449    0.6131    0.4474    0.4474 BFAC     17.45
    
    DERIV  UAc
    DCYCLE PHASE ALL
    ATOM  U         0.2881    0.1705    0.8453    0.7896    0.7896 BFAC     41.58
    ATOM  U         0.1844    0.1846    0.8904    0.9079    0.9079 BFAC     16.16
    ATOM  U         0.4855    0.2383    0.6310    0.5954    0.5954 BFAC     22.73
    ATOM  U         0.6819    0.1883    0.3428    0.2363    0.2363 BFAC     37.83
    ATOM  U         0.0398    0.2416    0.4586    0.7912    0.7912 BFAC     45.86
    
    DERIV  US
    DCYCLE PHASE ALL
    ATOM  U         0.1826    0.1927    0.8884    0.7042    0.7042 BFAC     30.66
    
    DERIV  PtCl
    DCYCLE PHASE ALL
    ATOM  PT        0.2507    0.0452    0.4118    1.2751    1.2751 BFAC     49.26
    ATOM  PT        0.1676    0.1937    0.9093    0.4910    0.4910 BFAC     96.21
    ATOM  PT        0.1568    0.0414    0.5378    0.7443    0.7443 BFAC     55.40
    ATOM  PT        0.1490    0.1411    0.9022    0.4471    0.4471 BFAC     74.56
    ATOM  PT        0.0770    0.2304    0.4085    0.3281    0.3281 BFAC     50.08
    ATOM  PT        0.1217    0.1374    0.4133    0.3520    0.3520 BFAC     19.55
    EOD
    
    if ($status) exit
    
    fft  HKLIN ptmp  MAPOUT ybmpdf  <<EOD
    TITLE  YbCl diff Fourier phased on UF, UAc, US & Pt derivatives.
    LABIN  F1=FYBCL  SIG1=SIGFYBCL  F2=FNAT  SIG2=SIGFNAT  PHI=PHIB  W=FOM
    EOD
    
    if ($status) exit
    
    peakmax  MAPIN ybmpdf  <<EOD
    THRESH RMS 4
    OUTPUT NONE
    EOD
    rm ptmp.mtz ybmpdf.map
    
    
    #
    vecref  MAPIN ybdp  ATOUT ybvr1.xyz  <<EOD
    TITLE  VECREF PBGD YbCl deriv - native.  Isodif 3A.
    SPACEG P21212
    RESOL  20 3
    CYCLES 3 5 10
    BREF
    ATOM YB  1  1  .49373  0.23695  0.61978   25
    ATOM YB  2  1  .18322  0.18647  0.88976   25
    ATOM YB  3  1  .28605  0.16971  0.83379   25
    ATOM YB  4  1  .98864  0.25000  0.38272   25
    ATOM YB  5  1  .00927  0.05067  0.47647   25
    ATOM YB  6  1  .87544  0.03871  0.63246   25
    ATOM YB  7  1  .95501  0.13334  0.16714   25
    ATOM YB  8  1  .24534  0.06416  0.15415   25
    ATOM YB  9  1  .68375  0.18664  0.33213   25
    EOD
    
  10. Use MLPHARE in phased refinement mode with the anomalous data to detect the correct hand, as previously described.

    If necessary, correct the input coordinates and set the anomalous occupancy of each atom to its real occupancy.

  11. Using MLPHARE in phasing-only mode, calculate phases based on all derivatives (again, the PCMBS derivative was omitted).

    #
    mlphare  HKLIN pbgd_fhscal  HKLOUT allmp1  <<EOD
    CYCLES 3
    LABIN  FP=FNAT      SIGFP=SIGFNAT     -
           FPH1=FUF     SIGFPH1=SIGFUF    -
           FPH2=FUAC    SIGFPH2=SIGFUAC   -
           FPH3=FUS     SIGFPH3=SIGFUS    -
           FPH4=FPTCL   SIGFPH4=SIGFPTCL  -
           FPH5=FYBCL   SIGFPH5=SIGFYBCL
    LABOUT ALLIN
    PRINT  AVF AVE
    
    DERIV  UF
    DCYCLE PHASE ALL
    ATOM  U         0.2859    0.1691    0.8332    1.4204    1.4204 BFAC     34.96
    ATOM  U         0.6825    0.1874    0.3440    0.5731    0.5731 BFAC     46.02
    ATOM  U         0.1846    0.1869    0.8877    0.4607    0.4607 BFAC     11.85
    ATOM  U         0.5005    0.2449    0.6131    0.4474    0.4474 BFAC     17.45
    
    DERIV  UAc
    DCYCLE PHASE ALL
    ATOM  U         0.2881    0.1705    0.8453    0.7896    0.7896 BFAC     41.58
    ATOM  U         0.1844    0.1846    0.8904    0.9079    0.9079 BFAC     16.16
    ATOM  U         0.4855    0.2383    0.6310    0.5954    0.5954 BFAC     22.73
    ATOM  U         0.6819    0.1883    0.3428    0.2363    0.2363 BFAC     37.83
    ATOM  U         0.0398    0.2416    0.4586    0.7912    0.7912 BFAC     45.86
    
    DERIV  US
    DCYCLE PHASE ALL
    ATOM  U         0.1826    0.1927    0.8884    0.7042    0.7042 BFAC     30.66
    
    DERIV  PtCl
    DCYCLE PHASE ALL
    ATOM  PT        0.2507    0.0452    0.4118    1.2751    1.2751 BFAC     49.26
    ATOM  PT        0.1676    0.1937    0.9093    0.4910    0.4910 BFAC     96.21
    ATOM  PT        0.1568    0.0414    0.5378    0.7443    0.7443 BFAC     55.40
    ATOM  PT        0.1490    0.1411    0.9022    0.4471    0.4471 BFAC     74.56
    ATOM  PT        0.0770    0.2304    0.4085    0.3281    0.3281 BFAC     50.08
    ATOM  PT        0.1217    0.1374    0.4133    0.3520    0.3520 BFAC     19.55
    
    DERIV  YbCl
    DCYCLE PHASE ALL
    ATOM  YB        0.4938    0.2410    0.6152    0.8800    0.8800 BFAC     33.38
    EOD
    
  12. Repeat all the difference Fouriers and the VECREF refinements as in steps o and p.

  13. Repeat steps u and v until a consistent set of sites is attained (3 iterations).

    #
    mlphare  HKLIN pbgd_fhscal  HKLOUT allmp4  <<EOD
    CYCLES 5
    LABIN  FP=FNAT      SIGFP=SIGFNAT                                          -
           FPH1=FUF     SIGFPH1=SIGFUF     DPH1=DANUF     SIGDPH1=SIGDANUF     -
           FPH2=FUAC    SIGFPH2=SIGFUAC    DPH2=DANUAC    SIGDPH2=SIGDANUAC    -
           FPH3=FUS     SIGFPH3=SIGFUS                                         -
           FPH4=FPTCL   SIGFPH4=SIGFPTCL   DPH4=DANPTCL   SIGDPH4=SIGDANPTCL   -
           FPH5=FYBCL   SIGFPH5=SIGFYBCL                                       -
           FPH6=FPCMBS  SIGFPH6=SIGFPCMBS  DPH6=DANPCMBS  SIGDPH6=SIGDANPCMBS
    LABOUT ALLIN
    PRINT  AVF AVE
    
    DERIV  UF
    DCYCLE PHASE ALL
    ATOM  U         0.2857    0.1706    0.8364    1.0553    1.0553 BFAC     31.71
    ATOM  U         0.1843    0.1875    0.8893    0.5338    0.5338 BFAC     19.32
    ATOM  U         0.5004    0.2448    0.6133    0.4753    0.4753 BFAC     17.22
    ATOM  U         0.6822    0.1878    0.3420    0.6059    0.6059 BFAC     51.09
    ATOM  U         0.9892    0.0538    0.4883    0.2830    0.2830 BFAC     29.83
    
    DERIV  UAc
    DCYCLE PHASE ALL
    ATOM  U         0.1848    0.1849    0.8905    0.9219    0.9219 BFAC     17.69
    ATOM  U         0.2888    0.1707    0.8472    0.6473    0.6473 BFAC     26.28
    ATOM  U         0.4857    0.2386    0.6317    0.6174    0.6174 BFAC     21.81
    ATOM  U         0.0400    0.2422    0.4582    0.8310    0.8310 BFAC     49.24
    ATOM  U         0.6796    0.1902    0.3431    0.2445    0.2445 BFAC     35.64
    ATOM  U         0.9832    0.0503    0.4903    0.4344    0.4344 BFAC     45.67
    ATOM  U         0.9691    0.0262    0.1006    0.3802    0.3802 BFAC     61.76
    
    DERIV  US
    DCYCLE PHASE ALL
    ATOM  U         0.1826    0.1933    0.8889    0.7029    0.7029 BFAC     29.99
    
    DERIV  PtCl
    DCYCLE PHASE ALL
    ATOM  PT        0.2507    0.0452    0.4117    1.2707    1.2707 BFAC     49.47
    ATOM  PT        0.1569    0.0412    0.5374    0.7500    0.7500 BFAC     55.47
    ATOM  PT        0.1216    0.1371    0.4125    0.3743    0.3743 BFAC     26.08
    ATOM  PT        0.1649    0.1971    0.9063    0.4686    0.4686 BFAC     81.33
    ATOM  PT        0.0769    0.2298    0.4087    0.3164    0.3164 BFAC     49.01
    ATOM  PT        0.1509    0.1408    0.9052    0.4554    0.4554 BFAC     72.34
    
    DERIV  YbCl
    DCYCLE PHASE ALL
    ATOM  YB        0.4976    0.2364    0.6143    0.5937    0.5937 BFAC     36.75
    ATOM  YB        0.1983    0.1838    0.9253    0.1541    0.1541 BFAC     26.52
    ATOM  YB        0.0106    0.0529    0.4774    0.1843    0.1843 BFAC     21.92
    
    DERIV  PCMBS
    DCYCLE PHASE ALL
    ATOM  HG        0.0723    0.0646    0.1533    0.3838    0.3838 BFAC     35.06
    ATOM  HG        0.2452    0.0609    0.1442    0.2874    0.2874 BFAC     31.25
    ATOM  HG        0.7974    0.1644    0.7249    0.2557    0.2557 BFAC     63.77
    EOD
    
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