
----------------------------------------------
     Archiving TESTSOD_40TNS_FL.EXP as TESTSOD_40TNS_FL.O01
----------------------------------------------

1Sodalite                                                                    Version        Apr 29 14:57:20 2013 Page   1


           |---------------------------------------------------------|
           |              Program POWPREF Version Win32              |
           | Prepares powder histograms for least-squares refinement |
           |         Distributed on Tue Nov 01 22:34:33 2011         |
           |---------------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The last history record is :
     HSTRY236 EXPGUI 1175 1177 (1 changes) -- 04/29/13 14:57:19                  
 Data for bank  1 read from file PRL77446_77447_77448-0.GSS
 The powder pattern has  3830 channels with   1 bins per channel
 Histogram weight factors are    1.00000        0.00000    
 No fixed background points for this powder pattern
 The  2 excluded regions are (in msec):
 Exclude    from:       to:     from:       to:     from:       to:     from:       to:   
           0.0000    2.0000   20.0000 1000.0000
 Incident spectrum type  0 can be used in the region    1.000 msec to   20.000 msec
 The minimum possible weighted residual for this histogram is   0.0543
 Histogram no.  1 on file TESTSOD_40TNS_FL.P01
 updated with new excluded regions, background and incident spectrum data.
 CPU time =   0.00 to update histogram
 Lattice parameters for phase 1 are:
  a,b,c  =  9.073268  9.073268  9.073268  angles =    90.000    90.000    90.000
  volume =     746.949
 Lattice parameters for phase 2 are:
  a,b,c  =  4.942157  4.942157  4.942157  angles =    90.000    90.000    90.000
  volume =     120.712
 Lattice parameters for phase 3 are:
  a,b,c  =  4.745498  4.745498 12.958271  angles =    90.000    90.000   120.000
  volume =     252.721
 Lattice parameters for phase 4 are:
  a,b,c  =  3.586896  3.586896  5.181018  angles =    90.000    90.000    90.000
  volume =      66.658
 Profile function  3 for phase no. 1 has the coefficients p1-p21:
    0.282130E+00   0.266000E-01   0.304300E-01   0.000000E+00
    0.114974E+04   0.745081E+01   0.000000E+00   0.440993E+01
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
    0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00

    0.000000E+00
 cutoff on the wings at 0.001 of maximum

 Minimum d-spacing used to generate reflections   0.3846 for phase 1
 Minimum d-spacing used to generate reflections   0.9272 for phase 1
 Minimum d-spacing for matching reflections   0.4126
 Estimated number of reflections to be generated is  3252
 Number of reflections generated for phase 1 is  1266
 Total number of reflections generated for all phases is  1266
 CPU time =   0.02 sec. to generate reflections.
 CPU time =   0.17 sec. to locate reflection limits.
 CPU time =   0.03 sec. to match reflection ranges to powder pattern
 The maximum number of reflections contributing to any profile point is  418
 CPU time =   0.00 sec. to update file 
1Sodalite                                                                    Version        Apr 29 14:57:22 2013 Page   1


             |----------------------------------------------------|
             |            Program GENLES Version Win32            |
             |    General crystal structure refinement program    |
             | Magnetic structure refinement added by M. Yethiraj |
             |   Revised and corrected by Larson and Von Dreele   |
             |      Distributed on Tue Nov 01 22:34:33 2011       |
             |----------------------------------------------------|

        |---------------------------------------------------------------|
        |            Allen C. Larson and Robert B. Von Dreele           |
        |      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805     |
        |      Los Alamos National Laboratory, Los Alamos, NM  87545    |
        |                                                               |
        | Copyright, 2000, The Regents of the University of California. |
        |---------------------------------------------------------------|

 The experiment file is: TESTSOD_40TNS_FL.EXP
 The last history record is :
     HSTRY237 POWPREF Win32  Apr 29 14:57:20 2013                                
 Maximum number of cycles is   10
 I/SigI cut-off is  1.00
 Structure factors will be extracted from histogram  1
 using extraction method codes     0    1    1    1    0    0    0    0    0
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:22 2013 Page   2


 The atomic and magnetic scattering factors for  7 types of atoms are:
 Atom type   b-len     a(1)      b(1)      a(2)      b(2)      a(3)      b(3)      a(4)      b(4)      c         g
 SI+4        0.415    4.4392    1.6417    3.2034    3.4376    1.1945    0.2149    0.4165    6.6536    0.7463
 O-2         0.580    3.7694   15.0797    2.5334    6.3043    1.9158   40.3445    1.5509    0.3129    0.2279
 AL          0.345    6.4202    3.0387    1.9002    0.7426    1.5936   31.5472    1.9646   85.0886    1.1151
 NA          0.363    4.7626    3.2850    3.1736    8.8422    1.2674    0.3136    1.1128  129.4240    0.6760
 PB          0.941   31.0617    0.6902   13.0637    2.3576   18.4420    8.6180    5.9696   47.2579   13.4118
 O           0.580    3.0485   13.2771    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
 ZR          0.716   17.8765    1.2762   10.9480   11.9160    5.4173    0.1176    3.6572   87.6627    2.0693
 <j0> Mag. ff   :     0.4106   59.9960    1.0543   18.6480   -0.4751   10.5400    0.0000    0.0000    0.0106
 <j2> Mag. ff   :    10.1378   35.3370    4.7734   12.5450   -0.0489    2.6720    0.0000    0.0000    0.0036 2.000
 Atom type      CrKa     FeKa     CuKa     MoKa     AgKa     TiKa     CoKa     TaKa      WKa     AuKa
 SI+4     f'    0.365    0.321    0.254    0.082    0.052    0.392    0.298   -0.002   -0.002   -0.006
          f"    0.692    0.508    0.330    0.070    0.043    0.962    0.438    0.006    0.005    0.004
 O-2      f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 AL       f'    0.326    0.277    0.213    0.064    0.041    0.376    0.255   -0.002   -0.003   -0.005
          f"    0.521    0.381    0.246    0.051    0.031    0.729    0.328    0.004    0.004    0.003
 NA       f'    0.230    0.186    0.135    0.036    0.022    0.280    0.167   -0.003   -0.003   -0.004
          f"    0.270    0.196    0.124    0.025    0.015    0.383    0.167    0.002    0.002    0.001
 PB       f'   -4.417   -3.852   -4.075   -3.394   -1.168   -6.478   -3.824   -1.390   -1.450   -1.777
          f"   15.599   12.111    8.506   10.111    6.929   20.334   10.729    1.391    1.314    1.013
 O        f'    0.093    0.072    0.049    0.011    0.006    0.121    0.063   -0.002   -0.003   -0.003
          f"    0.073    0.052    0.032    0.006    0.004    0.106    0.044    0.000    0.000    0.000
 ZR       f'    0.134    0.066   -0.186   -2.967   -0.536   -0.030   -0.007    0.143    0.133    0.086
          f"    4.423    3.330    2.245    0.560    2.614    5.982    2.909    0.485    0.456    0.344

 Space group  P -4 3 n           
 The lattice is acentric   primitive cubic         Laue symmetry m3m   
  Multiplicity of a general site is  24

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4) 1/2+Y  1/2-X  1/2-Z  ( 5) 1/2-Z  1/2+Y  1/2-X  ( 6) 1/2-X  1/2-Z  1/2+Y 
 ( 7)    -X     -Y      Z  ( 8)    -Z      X     -Y  ( 9)    -Y     -Z      X 
 (10)     X     -Y     -Z  (11)     Z     -X     -Y  (12)    -Y      Z     -X 
 (13) 1/2-Y  1/2+X  1/2-Z  (14) 1/2-Z  1/2-Y  1/2+X  (15) 1/2+X  1/2-Z  1/2-Y 
 (16) 1/2+X  1/2+Z  1/2+Y  (17) 1/2+Y  1/2+X  1/2+Z  (18) 1/2+Z  1/2+Y  1/2+X 
 (19)     Y     -Z     -X  (20) 1/2-Y  1/2-X  1/2+Z  (21) 1/2+Z  1/2-Y  1/2-X 
 (22) 1/2-X  1/2+Z  1/2-Y  (23)    -X      Y     -Z  (24)    -Z     -X      Y 
 
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:22 2013 Page   3


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 SI+4    1 Si1         6 -4(100) 1.0000   0 0.2500   0 0.0000   0 0.5000   018.1   0
 O-2     2 O1         24    1    1.0000   0 0.1325   0 0.1718   0 0.4663   0 4.6   0
 AL      3 Al1         6 -4(100) 1.0000   0 0.2500   0 0.5000   0 0.0000   018.1   0
 NA      5 Na1         8  3(111) 1.0000   0 0.2317   0 0.2317   0 0.2317   0 0.1   0

 Space group  F m -3 m           
 The lattice is centric  F-centered cubic         Laue symmetry m3m   
  Multiplicity of a general site is 192
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)     Z      X      Y  ( 3)     Y      Z      X 
 ( 4)     X      Y     -Z  ( 5)    -Z      X      Y  ( 6)     Y     -Z      X 
 ( 7)    -Z      X     -Y  ( 8)    -Y     -Z      X  ( 9)     Y     -Z     -X 
 (10)    -X      Y     -Z  (11)    -Z     -X      Y  (12)     X     -Y     -Z 
 (13)     Y      X      Z  (14)     Z      Y      X  (15)     X      Z      Y 
 (16)     Y      X     -Z  (17)    -Z      Y      X  (18)     X     -Z      Y 
 (19)    -Z      Y     -X  (20)    -X     -Z      Y  (21)     X     -Z     -Y 
 (22)    -Y      X     -Z  (23)    -Z     -Y      X  (24)     Y     -X     -Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 PB      1 Pb          4   M3M   1.0000   0 0.0000   0 0.0000   0 0.0000   0 3.2   0

 Space group  R -3 c H           
 The lattice is centric  R-centered trigonal      Laue symmetry 3barm1
  Multiplicity of a general site is  36
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2)    -Y     X-Y     Z  ( 3)    Y-X    -X      Z 
 ( 4)    Y-X     Y  1/2+Z  ( 5)    -Y     -X  1/2+Z  ( 6)     X     X-Y 1/2+Z 
 

 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 AL      1 Al         12    3    1.0000   0 0.0000   0 0.0000   0 0.3536   0 0.0   0
 O       2 O          18 2(100)  1.0000   0 0.3065   0 0.0000   0 0.2500   0 0.0   0

 Space group  P 42/n m c         
 The lattice is centric   primitive tetragonal    Laue symmetry 4/mmm 
  Multiplicity of a general site is  16
  The symmetry of the point 0,0,0 contains 1bar

 The equivalent positions are:

 ( 1)     X      Y      Z  ( 2) 1/2-Y      X  1/2+Z 
 ( 3) 1/2-X  1/2-Y      Z  ( 4)     Y  1/2-X  1/2+Z 
 ( 5) 1/2-X      Y      Z  ( 6) 1/2-Y  1/2-X  1/2+Z 
 ( 7)     X  1/2-Y      Z  ( 8)     Y      X  1/2+Z 
 
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:22 2013 Page   4


 The atom positions read in are: (all variable numbers (pn) are in hexadecimal)

 Type seq. At. name  mult   symm  frac   pn    X    pn    Y    pn    Z    pn  u11 pn  u22 pn  u33 pn  u12 pn  u13 pn  u23 pn
 ZR      1 Zr          2-4M2 001 1.0000   0 0.7500   0 0.2500   0 0.7500   0 2.8   0
 O       2 O           4MM2(001) 1.0000   0 0.2500   0 0.2500   0 0.4540   0 5.8   0
  Constraints read are LNCN   1 1  1UISO  1.0000 1  3UISO  1.0000
 Parameter missing - 1  1UISO
 Parameter missing - 1  3UISO

 Lattice parameters for phase 1 are:
     a          b          c          alpha      beta     gamma   
    9.073268   9.073268   9.073268   90.0000   90.0000   90.0000

 Lattice parameters for phase 2 are:
     a          b          c          alpha      beta     gamma   
    4.942157   4.942157   4.942157   90.0000   90.0000   90.0000

 Lattice parameters for phase 3 are:
     a          b          c          alpha      beta     gamma   
    4.745498   4.745498  12.958271   90.0000   90.0000  120.0000

 Lattice parameters for phase 4 are:
     a          b          c          alpha      beta     gamma   
    3.586896   3.586896   5.181018   90.0000   90.0000   90.0000

 Phase/element fractions for phase no.  1

 Hist Elm:    PNT   1 1   nc
 Fraction:    1.0000       0
 Dmp/Cnst:    0     0.000  0

 Phase/element fractions for phase no.  2

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  3

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  

 Phase/element fractions for phase no.  4

 Hist Elm:    PNT   1 1   nc
 Fraction:   not present    
 Dmp/Cnst:                  
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:22 2013 Page   5

 Histogram scale factors:

 Hist/Typ:    1  PNT      pn
 Scale   :    3.4429       1
 Dmp/Cnst:    0     1.000  1

 Absorption coefficients for powder data:

 Hist/Typ:    1  PNT    0 pn
 Absc 1. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 Absc 2. :    0.0000       0
 Dmp/Cnst:    0     0.000  0
 
 Diffractometer constants for powder data:
 No. Type    Dif C   pn    Dif A   pn     Zero   pn Cnstr  cn Damp
  1  PNT    4835.45   0      0.24   0     5.100   0 0.000   0    5

 Extinction coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Extinct.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Extinction coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  

 Extinction coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  

 Extinction coefficients for phase no.  4:
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:22 2013 Page   6


 Hist/Typ:    1  PNT      pn
 Extinct.:   not present    
 Dmp/Cnst:                  

 Radiation damage coefficients for phase no.  1:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:    0.0000       0
 Dmp/Cnst:    0     0.000  0

 Radiation damage coefficients for phase no.  2:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  

 Radiation damage coefficients for phase no.  3:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  

 Radiation damage coefficients for phase no.  4:

 Hist/Typ:    1  PNT      pn
 Rad.dam.:   not present    
 Dmp/Cnst:                  

 Preferred orientation coeffs. for phase no.  1 histogram no.  1:
 Axis    :        1       pn
 Dir./typ:    0.0 0.0 1.0  0
 PO ratio:        1.0000   0
 Dmp/Cnst:    0     0.000  0
 PO frac.:        1.0000   0
 Dmp/Cnst:    0     0.000  0
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:22 2013 Page   7


 Profile coeff. for function type  3, phase no.  1 and histogram no.  1; aniso. axis   0.   0.   1.; damp= 5:
 Coeff.  :     alp    pn     be-0   pn     be-1   pn     sg-0   pn     sg-1   pn     sg-2   pn     ga-0   pn     ga-1   pn
 Value   : 2.821E-01   0 2.660E-02   0 3.043E-02   0 0.000E+00   0 1.150E+03   0 7.451E+00   0 0.000E+00   0 4.410E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     ga-2   pn     gsf    pn     g1ec   pn     g2ec   pn     rstr   pn     rsta   pn     rsca   pn     L11    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0
 Coeff.  :     L22    pn     L33    pn     L12    pn     L13    pn     L23    pn
 Value   : 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0 0.000E+00   0
 Constr. :      0.000  0      0.000  0      0.000  0      0.000  0      0.000  0

 Diffuse scattering coefficients for powder data:
 No diffuse scattering coefficients for histogram    1

 Background coefficients for powder data:
 Histogram no.:    1 Damping factor:    0 Use all points: Y
 Shifted Chebyshev function of first kind
 Param.  :          1   pn          2   pn          3   pn          4   pn          5   pn          6   pn
 Coeff.  : 0.85207E+00   0-0.63322E+00   0 0.26504E+00   0-0.15983E+00   0 0.51920E-01   0-0.55717E-01   0
 Param.  :          7   pn          8   pn          9   pn         10   pn
 Coeff.  : 0.21064E-01   0-0.13682E-01   0 0.56583E-03   0-0.94847E-02   0
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:22 2013 Page   8


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  95410.     0.2708 0.2416 0.5797 0.4433 0.0000 0.0000     0   0.016   0.969
 Powder totals     3830  95410.     0.2708 0.2416 0.5797 0.4433 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 603 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.5410E+04 ( 1.0465E+03)
 Reduced CHI**2 =  24.92     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1262 R(F**2) =  0.9650

 CPU times for matrix build     1.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 603:       0.00 Time:    1.02 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:23 2013 Page   9


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  95410.     0.2708 0.2416 0.5797 0.4433 0.0000 0.0000     0   0.016   0.969
 Powder totals     3830  95410.     0.2708 0.2416 0.5797 0.4433 0.0000 0.0000     0   0.016

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 604 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.5410E+04 ( 1.0465E+03)
 Reduced CHI**2 =  24.92     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1262 R(F**2) =  0.9650
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =    1.000          0.00

 The value of the determinant is 10.0000*10.0**(    -1)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.401gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    8.90284                                                                                                       
 Sigmas   :   0.384174                                                                                                       
 Shift/esd:      14.21                                                                                                       
 Histogram scale factor sum(shift/error)**2 :    201.99

 CPU times for matrix build     1.03 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 604:     201.99 Time:    1.03 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:24 2013 Page  10


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018   0.969
 Powder totals     3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 605 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.0376E+04 ( 9.8900E+02)
 Reduced CHI**2 =  23.60     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1262 R(F**2) =  0.9125
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =    1.000          0.00

 The value of the determinant is 10.0000*10.0**(    -1)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.401gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    8.90284                                                                                                       
 Sigmas   :   0.373903                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.03 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 605:       0.00 Time:    1.03 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:25 2013 Page  11


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018   0.969
 Powder totals     3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 606 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.0376E+04 ( 9.8900E+02)
 Reduced CHI**2 =  23.60     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1262 R(F**2) =  0.9125
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =    1.000          0.00

 The value of the determinant is 10.0000*10.0**(    -1)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.401gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    8.90283                                                                                                       
 Sigmas   :   0.373903                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.00 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 606:       0.00 Time:    1.00 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:26 2013 Page  12


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018   0.969
 Powder totals     3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 607 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.0376E+04 ( 9.8900E+02)
 Reduced CHI**2 =  23.60     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1262 R(F**2) =  0.9125
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =    1.000          0.00

 The value of the determinant is 10.0000*10.0**(    -1)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.401gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    8.90284                                                                                                       
 Sigmas   :   0.373903                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 607:       0.00 Time:    1.02 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:27 2013 Page  13


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018   0.969
 Powder totals     3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 608 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.0376E+04 ( 9.8900E+02)
 Reduced CHI**2 =  23.60     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1262 R(F**2) =  0.9125
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =    1.000          0.00

 The value of the determinant is 10.0000*10.0**(    -1)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.401gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    8.90283                                                                                                       
 Sigmas   :   0.373903                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 608:       0.00 Time:    1.02 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:28 2013 Page  14


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018   0.969
 Powder totals     3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 609 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.0376E+04 ( 9.8900E+02)
 Reduced CHI**2 =  23.60     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1262 R(F**2) =  0.9125
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =    1.000          0.00

 The value of the determinant is 10.0000*10.0**(    -1)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.401gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    8.90284                                                                                                       
 Sigmas   :   0.373903                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 609:       0.00 Time:    1.02 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:29 2013 Page  15


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018   0.969
 Powder totals     3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 610 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.0376E+04 ( 9.8900E+02)
 Reduced CHI**2 =  23.60     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1262 R(F**2) =  0.9125
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =    1.000          0.00

 The value of the determinant is 10.0000*10.0**(    -1)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.401gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    8.90283                                                                                                       
 Sigmas   :   0.373903                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     0.98 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 610:       0.00 Time:    0.98 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:30 2013 Page  16


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018   0.969
 Powder totals     3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 611 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.0376E+04 ( 9.8900E+02)
 Reduced CHI**2 =  23.60     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1262 R(F**2) =  0.9125
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =    1.000          0.00

 The value of the determinant is 10.0000*10.0**(    -1)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.401gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    8.90284                                                                                                       
 Sigmas   :   0.373903                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 611:       0.00 Time:    1.02 sec
1Sodalite                                                           GENLES   Version Win32  Apr 29 14:57:31 2013 Page  17


 Restraint data statistics:
 No restraints used

 Powder data statistics                Fitted         -Bknd          pFree                  Average
              Bank Ndata Sum(w*d**2)  wRp     Rp    wRp     Rp    wRp     Rp  Npfree  DWd  Integral
 Hstgm  1 PNT   1  3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018   0.969
 Powder totals     3830  90376.     0.2636 0.2595 0.5695 0.4688 0.0000 0.0000     0   0.018

 No serial correlation in fit at 90% confidence for 1.900 < DWd < 2.100
 Cycle 612 There were   3830 observations.
 Total before-cycle CHI**2 (offset/sig) = 9.0376E+04 ( 9.8900E+02)
 Reduced CHI**2 =  23.60     for    1 variables                     

 Reflection data statistics
 Histogram  1  Type PNT   Nobs = 1262 R(F**2) =  0.9125
 After matrix normalization and Marquardt modification:
 Full matrix recip. condition value & -log10 =    1.000          0.00

 The value of the determinant is 10.0000*10.0**(    -1)

 Atom parameters for phase no. 1
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   898.304, density:  1.997gm/cm**3

 Atom parameters for phase no. 2
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   828.800, density: 11.401gm/cm**3

 Atom parameters for phase no. 3
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   611.766, density:  4.020gm/cm**3

 Atom parameters for phase no. 4
                      frac       x         y         z     100*Uiso  100*U11  100*U22  100*U33  100*U12  100*U13  100*U23
 Calculated unit cell formula weight:   246.436, density:  6.139gm/cm**3

 Histogram scale factors:

 Histogram:    1  PNT                                                                                                        
 Scale    :    8.90283                                                                                                       
 Sigmas   :   0.373903                                                                                                       
 Shift/esd:       0.00                                                                                                       
 Histogram scale factor sum(shift/error)**2 :      0.00

 CPU times for matrix build     1.02 sec; matrix inversion     0.00 sec
 Final variable sum((shift/esd)**2) for cycle 612:       0.00 Time:    1.02 sec

 Convergence was achieved
