data statistics gsas
TRANSCRIPT
Restraint data statistics:
No restraints used
Powder data statistics Fitted -Bknd Average
Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral
Hstgm 1 PXC 1 3991 5019.7 0.0394 0.0312 0.0390 0.0337 1.555 0.895
Powder totals 3991 5019.7 0.0394 0.0312 0.0390 0.0337 1.555
No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
Cycle 129 There were 3991 observations.
Total before-cycle CHI**2 (offset/sig) = 5.0197E+03 ( 1.1704E+01)
Reduced CHI**2 = 1.263 for 15 variables
Reflection data statistics
Histogram 1 Type PXC Nobs= 90 R(F**2) = 0.0411
The value of the determinant is 0.6488*10.0**( -2)
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: 320.394, density: 6.572gm/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
ZN ( 1) Values : 1.003 0.333300 0.666700 0.000000 0.827
Sigmas : 0.095
Shft/esd: 0.00
Zn moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 0.971 0.333300 0.666700 0.383000 -1.288
Sigmas : 0.272
Shft/esd: 0.00
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 2 : 0.00
Calculated unit cell formula weight: 162.171, density: 5.680gm/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
FE ( 1) Values : 1.000 0.000000 0.000000 0.000000 1.785
Sigmas : 0.165
Shft/esd: 0.00
Fe moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 3 : 0.00
Calculated unit cell formula weight: 111.646, density: 7.883gm/cm**3
Phase/element fractions for phase no. 1
Hist Elem: 1 1 PXC
Fraction : 81.7186
Sigmas : 0.282992
Shift/esd: 0.00
Wt. Frac.: 0.61988
Sigmas : 0.815984E-03
1GSAS S-1 GENLES Version Win32 Dec 09 22:33:42 2011 Page 9
(first 1972236 characters in file skipped)
nst: 0 1.000 3
Histogram scale factors:
Hist/Typ: 1 PXC pn
Scale : 0.99851 9
Dmp/Cnst: 0 1.000 4
1GSAS S-1 GENLES Version Win32 May 01 18:45:24 2010 Page 4
Absorption coefficients for powder data:
Hist/Typ: 1 PXC 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 Lam 1 Lam 2 Polariz. pn Cnstr cn type Zero pn Cnstr cn Kratio pn Cnstr cn Damp
1 PXC 1.7889600 1.7928500 0.50000 0 0.000 0 0 0.000 0 0.000 0 0.5000 0 0.000 0 0
Extinction coefficients for phase no. 1:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Extinction coefficients for phase no. 2:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Extinction coefficients for phase no. 3:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 1:
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 2:
1GSAS S-1 GENLES Version Win32 May 01 18:45:24 2010 Page 5
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 3:
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 1 histogram no. 1:
Axis : 1 pn
Dir./typ: 0.0 2.0 1.0 0
PO ratio: 1.0324 A
Dmp/Cnst: 0 1.000 5
PO frac.: 1.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 2 histogram no. 1:
Axis : 1 pn
Dir./typ: 1.0 1.0 0.0 0
PO ratio: 0.9457 B
Dmp/Cnst: 0 1.000 6
PO frac.: 1.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 3 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
Profile coeff. for function type 4, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn GP pn LX pn ptec pn trns pn shft pn
Value : 2.000E+00 0-2.000E+00 0 1.036E+02 0 0.000E+00 0 1.207E+01 0 0.000E+00 0 0.000E+00 0 1.747E+01 C
Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 1.000 7
Coeff. : sfec pn S/L pn H/L pn eta pn S1 pn S2 pn S3 pn S4 pn
Value : 0.000E+00 0 5.000E-04 0 5.000E-04 0 0.000E+00 0 0.000E+00 0 5.049E-01 0 0.000E+00 0-2.411E-01 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. : S5 pn S6 pn S7 pn S8 pn S9 pn
Value :-3.408E-02 0-1.273E-01 0-8.214E-02 0 1.041E-01 0 2.302E-01 0
Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
1GSAS S-1 GENLES Version Win32 May 01 18:45:24 2010 Page 6
Profile coeff. for function type 2, phase no. 2 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn LX pn LY pn trns pn asym pn shft pn
Value : 2.000E+00 0-2.000E+00 0 1.161E+02 0 8.825E-01 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 1.851E+01 D
Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 1.000 8
Coeff. : GP pn stec pn ptec pn sfec pn L11 pn L22 pn L33 pn L12 pn
Value : 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 2.014E-02 0 0.000E+00 0 4.535E-02 0-8.464E+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. : L13 pn L23 pn
Value :-4.954E-02 0-6.352E+00 0
Constr. : 0.000 0 0.000 0
Profile coeff. for function type 2, phase no. 3 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn LX pn LY pn trns pn asym pn shft pn
Value : 2.000E+00 0-2.000E+00 0 7.228E+01 0 3.833E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 1.148E+01 E
Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 1.000 9
Coeff. : GP pn stec pn ptec pn sfec pn L11 pn L22 pn L33 pn L12 pn
Value : 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 3.172E-01 0 0.000E+00 0-1.430E-01 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. : L13 pn L23 pn
Value :-3.592E+00 0 0.000E+00 0
Constr. : 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
Linear interpolation
Param. : 1 pn 2 pn 3 pn 4 pn 5 pn 6 pn
Coeff. : 0.66743E+03 0 0.67999E+03 0 0.68187E+03 0 0.70354E+03 0 0.71592E+03 0 0.71593E+03 0
Param. : 7 pn 8 pn 9 pn 10 pn 11 pn 12 pn
Coeff. : 0.71466E+03 0 0.73392E+03 0 0.75705E+03 0 0.69764E+03 0 0.75140E+03 0 0.73024E+03 0
Param. : 13 pn 14 pn 15 pn 16 pn 17 pn 18 pn
Coeff. : 0.72182E+03 0 0.72428E+03 0 0.72155E+03 0 0.70853E+03 0 0.70658E+03 0 0.70277E+03 0
Param. : 19 pn 20 pn 21 pn 22 pn 23 pn 24 pn
Coeff. : 0.69659E+03 0 0.71276E+03 0 0.70310E+03 0 0.71566E+03 0 0.68628E+03 0 0.71041E+03 0
Param. : 25 pn 26 pn 27 pn 28 pn 29 pn 30 pn
Coeff. : 0.69872E+03 0 0.70164E+03 0 0.72888E+03 0 0.73948E+03 0 0.67207E+03 0 0.69605E+03 0
Param. : 31 pn 32 pn 33 pn 34 pn 35 pn 36 pn
Coeff. : 0.67761E+03 0 0.69697E+03 0 0.67072E+03 0 0.67243E+03 0 0.66768E+03 0 0.72771E+03 0
The constraint matrix has 14 terms
1GSAS S-1 GENLES Version Win32 May 01 18:45:24 2010 Page 7
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 PXC 1 3991 5243.5 0.0403 0.0319 0.0392 0.0342 0.0000 0.0000 0 1.497 0.895
Powder totals 3991 5243.5 0.0403 0.0319 0.0392 0.0342 0.0000 0.0000 0 1.497
No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
Cycle 120 There were 3991 observations.
Total before-cycle CHI**2 (offset/sig) = 5.2435E+03 ( 1.4201E+01)
Reduced CHI**2 = 1.318 for 14 variables
Reflection data statistics
Histogram 1 Type PXC Nobs = 90 R(F**2) = 0.1044
After matrix normalization and Marquardt modification:
Full matrix recip. condition value & -log10 = 0.2790E-06 6.55
The value of the determinant is 1.3328*10.0**( -8)
Atom parameters for phase no. 1
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
CU ( 1) Values : 1.000 0.250000 0.250000 0.000000 1.767
Sigmas : 0.095
Shft/esd: 0.00
Cu moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 1.035 0.000000 -0.584000 0.250000 3.565
Sigmas : 0.274
Shft/esd: 0.00
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 1 : 0.00
Calculated unit cell formula weight: 320.394, density: 6.572gm/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
ZN ( 1) Values : 1.003 0.333300 0.666700 0.000000 1.222
Sigmas : 0.103
Shft/esd: 0.00
Zn moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 0.971 0.333300 0.666700 0.383000 -1.085
Sigmas : 0.281
Shft/esd: 0.00
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 2 : 0.00
Calculated unit cell formula weight: 162.171, density: 5.680gm/cm**3
1GSAS S-1 GENLES Version Win32 May 01 18:45:25 2010 Page 8
Atom parameters for phase no. 3
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
FE ( 1) Values : 1.000 0.000000 0.000000 0.000000 1.984
Sigmas : 0.174
Shft/esd: 0.00
Fe moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 3 : 0.00
Calculated unit cell formula weight: 111.646, density: 7.884gm/cm**3
Phase/element fractions for phase no. 1
Hist Elem: 1 1 PXC
Fraction : 80.8896
Sigmas : 109.844
Shift/esd: 0.00
Wt. Frac.: 0.62119
Sigmas : 0.319542
Phase/element fractions for phase no. 2
Hist Elem: 1 1 PXC
Fraction : 71.9441
Sigmas : 97.6995
Shift/esd: 0.00
Wt. Frac.: 0.27965
Sigmas : 0.273563
Phase/element fractions for phase no. 3
Hist Elem: 1 1 PXC
Fraction : 37.0545
Sigmas : 50.3239
Shift/esd: 0.00
Wt. Frac.: 0.99159E-01
Sigmas : 0.121315
Phase/element fraction sum(shift/error)**2 : 0.00
Histogram scale factors:
Histogram: 1 PXC
Scale : 0.998333
Sigmas : 1.35618
Shift/esd: 0.00
Histogram scale factor sum(shift/error)**2 : 0.00
Preferred orientation coeffs. for phase no. 1 axis no. 1:
Histogram: 1 PXC
Ratio : 1.03
Sigmas : 0.604E-02
Shift/esd: 0.00
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation coeffs. for phase no. 2 axis no. 1:
Histogram: 1 PXC
Ratio : 0.946
Sigmas : 0.580E-02
Shift/esd: 0.00
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation sum(shift/error)**2 : 0.00
1GSAS S-1 GENLES Version Win32 May 01 18:45:25 2010 Page 9
Profile coefficients for histogram no. 1 and for phase no. 1:
Coeff. : GU GV GW GP LX ptec trns shft sfec S/L
Value : 2.000E+00 -2.000E+00 1.036E+02 0.000E+00 1.207E+01 0.000E+00 0.000E+00 1.747E+01 0.000E+00 5.000E-04
Sigmas : 8.120E-02
Shift/esd: 0.01
Coeff. : H/L eta S1 S2 S3 S4 S5 S6 S7 S8
Value : 5.000E-04 0.000E+00 0.000E+00 5.049E-01 0.000E+00 -2.411E-01 -3.408E-02 -1.273E-01 -8.214E-02 1.041E-01
Sigmas :
Shift/esd:
Coeff. : S9
Value : 2.302E-01
Sigmas :
Shift/esd:
Profile coefficients for histogram no. 1 and for phase no. 2:
Coeff. : GU GV GW LX LY trns asym shft GP stec
Value : 2.000E+00 -2.000E+00 1.161E+02 8.825E-01 0.000E+00 0.000E+00 0.000E+00 1.850E+01 0.000E+00 0.000E+00
Sigmas : 7.302E-02
Shift/esd: -0.03
Coeff. : ptec sfec L11 L22 L33 L12 L13 L23
Value : 0.000E+00 0.000E+00 2.014E-02 0.000E+00 4.535E-02 -8.464E+00 -4.954E-02 -6.352E+00
Sigmas :
Shift/esd:
Profile coefficients for histogram no. 1 and for phase no. 3:
Coeff. : GU GV GW LX LY trns asym shft GP stec
Value : 2.000E+00 -2.000E+00 7.228E+01 3.833E+00 0.000E+00 0.000E+00 0.000E+00 1.148E+01 0.000E+00 0.000E+00
Sigmas : 1.402E-01
Shift/esd: 0.01
Coeff. : ptec sfec L11 L22 L33 L12 L13 L23
Value : 0.000E+00 0.000E+00 0.000E+00 3.172E-01 0.000E+00 -1.430E-01 -3.592E+00 0.000E+00
Sigmas :
Shift/esd:
Profile coef. sum(shift/error)**2 : 0.00
CPU times for matrix build 0.41 sec; matrix inversion 0.02 sec
Final variable sum((shift/esd)**2) for cycle 120: 0.00 Time: 0.42 sec
Convergence was achieved
1GSAS S-1 Version May 01 18:55:41 2010 Page 1
|---------------------------------------------------------|
| Program POWPREF Version Win32 |
| Prepares powder histograms for least-squares refinement |
| Distributed on Mon Nov 12 12:16:14 2007 |
|---------------------------------------------------------|
|---------------------------------------------------------------|
| 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 :
HSTRY140 GENLES Win32 May 01 18:45:24 2010 Sdsq= 0.524E+04 S/E= 0.144E-02
Data for bank 1 read from file S-1.raw
The powder pattern has 3991 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 deg):
Exclude from: to: from: to: from: to: from: to:
0.0000 0.0000 99.8200 1000.0000
Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg
The minimum possible weighted residual for this histogram is 0.0351
Histogram no. 1 on file GSAS.P01
updated with new excluded regions, background and incident spectrum data.
CPU time = 0.02 to update histogram
Lattice parameters for phase 1 are:
a,b,c = 4.679209 3.422292 5.124918 angles = 90.000 99.466 90.000
volume = 80.951
Lattice parameters for phase 2 are:
a,b,c = 3.245163 3.245163 5.198840 angles = 90.000 90.000 120.000
volume = 47.414
Lattice parameters for phase 3 are:
a,b,c = 2.864996 2.864996 2.864996 angles = 90.000 90.000 90.000
volume = 23.516
Profile function 4 for phase no. 1 has the coefficients p1-p21:
0.200000E+01 -0.200000E+01 0.103617E+03 0.000000E+00
0.120660E+02 0.000000E+00 0.000000E+00 0.174719E+02
0.000000E+00 0.500000E-03 0.500000E-03 0.000000E+00
0.000000E+00 0.504909E+00 0.000000E+00 -0.241143E+00
-0.340766E-01 -0.127270E+00 -0.821388E-01 0.104068E+00
0.230237E+00
cutoff on the wings at 0.001 of maximum
Profile function 2 for phase no. 2 has the coefficients p1-p18:
0.200000E+01 -0.200000E+01 0.116135E+03 0.882512E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.185045E+02
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.201354E-01 0.000000E+00 0.453468E-01 -0.846359E+01
-0.495414E-01 -0.635224E+01
cutoff on the wings at 0.001 of maximum
Profile function 2 for phase no. 3 has the coefficients p1-p18:
0.200000E+01 -0.200000E+01 0.722848E+02 0.383343E+01
0.000000E+00 0.000000E+00 0.000000E+00 0.114832E+02
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.317166E+00 0.000000E+00 -0.142965E+00
-0.359152E+01 0.000000E+00
cutoff on the wings at 0.001 of maximum
Minimum d-spacing used to generate reflections 1.1335 for phase 1
Minimum d-spacing used to generate reflections 1.1241 for phase 2
Minimum d-spacing used to generate reflections 1.1094 for phase 3
Minimum d-spacing used to generate reflections 1.1335 for phase 1
Minimum d-spacing used to generate reflections 1.1241 for phase 2
Minimum d-spacing used to generate reflections 1.1094 for phase 3
Minimum d-spacing for matching reflections 1.1692
Estimated number of reflections to be generated is 165
Number of reflections generated for phase 1 is 60
Number of reflections generated for phase 2 is 24
Number of reflections generated for phase 3 is 6
Total number of reflections generated for all phases is 90
CPU time = 0.02 sec. to generate reflections.
CPU time = 0.05 sec. to locate reflection limits.
CPU time = 0.00 sec. to match reflection ranges to powder pattern
The maximum number of reflections contributing to any profile point is 21
CPU time = 0.02 sec. to update file
1GSAS S-1 Version May 01 18:55:48 2010 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 Mon Nov 12 12:15:58 2007 |
|----------------------------------------------------|
|---------------------------------------------------------------|
| 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: GSAS.EXP
The last history record is :
HSTRY141 POWPREF Win32 May 01 18:55:41 2010
Maximum number of cycles is 3
I/SigI cut-off is 1.00
Structure factors will be extracted from histogram 1
using extraction method codes 0 0 0 0 0 0 0 0 0
The atomic and magnetic scattering factors for 4 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
CU 0.772 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910
<j0> Mag. ff : 0.0909 34.9840 0.4088 11.4430 0.5128 3.8250 0.0000 0.0000 -0.0124
<j2> Mag. ff : 1.9182 14.4900 1.3329 4.7300 0.3842 1.6390 0.0000 0.0000 0.0035 2.000
O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
ZN 0.568 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041
FE 0.945 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369
<j0> Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114
<j2> Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000
Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa
CU f' -0.734 -1.070 -1.965 0.320 0.324 -0.443 -1.279 0.065 0.058 0.030
f" 1.193 0.886 0.589 1.265 0.826 1.643 0.770 0.133 0.124 0.092
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
ZN f' -0.617 -0.913 -1.549 0.284 0.324 -0.352 -1.084 0.072 0.065 0.034
f" 1.371 1.019 0.678 1.430 0.938 1.886 0.886 0.153 0.143 0.106
FE f' -1.294 -2.055 -1.134 0.346 0.289 -0.890 -3.331 0.044 0.039 0.017
f" 0.762 0.565 3.197 0.844 0.545 1.052 0.490 0.084 0.079 0.058
1GSAS S-1 GENLES Version Win32 May 01 18:55:48 2010 Page 2
Space group C 1 2/c 1
The lattice is centric C-centered monoclinic Laue symmetry 2/m
Multiplicity of a general site is 8
The unique axis is b
The symmetry of the point 0,0,0 contains 1bar
The equivalent positions are:
( 1) X Y Z ( 2) -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
CU 1 Cu 4 -1 1.0000 0 0.2500 0 0.2500 0 0.0000 0 1.8 1
O 2 O 4 2(010) 1.0346 0 0.0000 0-0.5840 0 0.2500 0 3.6 2
Space group P 63 m c
The lattice is acentric primitive hexagonal Laue symmetry 6/mmm
Multiplicity of a general site is 12
The location of the origin is arbitrary in z
The equivalent positions are:
( 1) X Y Z ( 2) X-Y X 1/2+Z ( 3) -Y X-Y Z
( 4) -X -Y 1/2+Z ( 5) Y-X -X Z ( 6) Y Y-X 1/2+Z
( 7) Y-X Y Z ( 8) -X Y-X 1/2+Z ( 9) -Y -X Z
(10) X-Y -Y 1/2+Z (11) X X-Y Z (12) Y X 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
ZN 1 Zn 2 3M(100) 1.0027 0 0.3333 0 0.6667 0 0.0000 0 1.2 3
O 2 O 2 3M(100) 0.9706 0 0.3333 0 0.6667 0 0.3830 0-1.1 4
Space group I m -3 m
The lattice is centric I-centered cubic Laue symmetry m3m
Multiplicity of a general site is 96
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
1GSAS S-1 GENLES Version Win32 May 01 18:55:48 2010 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
FE 1 Fe 2 M3M 0.9996 0 0.0000 0 0.0000 0 0.0000 0 2.0 5
Lattice parameters for phase 1 are:
a b c alpha beta gamma
4.679209 3.422292 5.124918 90.0000 99.4660 90.0000
Lattice parameters for phase 2 are:
a b c alpha beta gamma
3.245163 3.245163 5.198840 90.0000 90.0000 120.0000
Lattice parameters for phase 3 are:
a b c alpha beta gamma
2.864996 2.864996 2.864996 90.0000 90.0000 90.0000
Phase/element fractions for phase no. 1
Hist Elm: PXC 1 1 nc
Fraction: 80.890 6
Dmp/Cnst: 0 1.000 1
Phase/element fractions for phase no. 2
Hist Elm: PXC 1 1 nc
Fraction: 71.944 7
Dmp/Cnst: 0 1.000 2
Phase/element fractions for phase no. 3
Hist Elm: PXC 1 1 nc
Fraction: 37.054 8
Dmp/Cnst: 0 1.000 3
Histogram scale factors:
Hist/Typ: 1 PXC pn
Scale : 0.99833 9
Dmp/Cnst: 0 1.000 4
1GSAS S-1 GENLES Version Win32 May 01 18:55:48 2010 Page 4
Absorption coefficients for powder data:
Hist/Typ: 1 PXC 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 Lam 1 Lam 2 Polariz. pn Cnstr cn type Zero pn Cnstr cn Kratio pn Cnstr cn Damp
1 PXC 1.7889600 1.7928500 0.50000 0 0.000 0 0 0.000 0 0.000 0 0.5000 0 0.000 0 0
Extinction coefficients for phase no. 1:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Extinction coefficients for phase no. 2:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Extinction coefficients for phase no. 3:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 1:
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 2:
1GSAS S-1 GENLES Version Win32 May 01 18:55:48 2010 Page 5
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 3:
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 1 histogram no. 1:
Axis : 1 pn
Dir./typ: 0.0 2.0 1.0 0
PO ratio: 1.0324 A
Dmp/Cnst: 0 1.000 5
PO frac.: 1.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 2 histogram no. 1:
Axis : 1 pn
Dir./typ: 1.0 1.0 0.0 0
PO ratio: 0.9457 B
Dmp/Cnst: 0 1.000 6
PO frac.: 1.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 3 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
Profile coeff. for function type 4, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn GP pn LX pn ptec pn trns pn shft pn
Value : 2.000E+00 0-2.000E+00 0 1.036E+02 0 0.000E+00 0 1.207E+01 0 0.000E+00 0 0.000E+00 0 1.747E+01 C
Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 1.000 7
Coeff. : sfec pn S/L pn H/L pn eta pn S1 pn S2 pn S3 pn S4 pn
Value : 0.000E+00 0 5.000E-04 0 5.000E-04 0 0.000E+00 0 0.000E+00 0 5.049E-01 0 0.000E+00 0-2.411E-01 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. : S5 pn S6 pn S7 pn S8 pn S9 pn
Value :-3.408E-02 0-1.273E-01 0-8.214E-02 0 1.041E-01 0 2.302E-01 0
Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
1GSAS S-1 GENLES Version Win32 May 01 18:55:48 2010 Page 6
Profile coeff. for function type 2, phase no. 2 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn LX pn LY pn trns pn asym pn shft pn
Value : 2.000E+00 0-2.000E+00 0 1.161E+02 0 8.825E-01 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 1.850E+01 D
Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 1.000 8
Coeff. : GP pn stec pn ptec pn sfec pn L11 pn L22 pn L33 pn L12 pn
Value : 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 2.014E-02 0 0.000E+00 0 4.535E-02 0-8.464E+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. : L13 pn L23 pn
Value :-4.954E-02 0-6.352E+00 0
Constr. : 0.000 0 0.000 0
Profile coeff. for function type 2, phase no. 3 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn LX pn LY pn trns pn asym pn shft pn
Value : 2.000E+00 0-2.000E+00 0 7.228E+01 0 3.833E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 1.148E+01 E
Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0 1.000 9
Coeff. : GP pn stec pn ptec pn sfec pn L11 pn L22 pn L33 pn L12 pn
Value : 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 3.172E-01 0 0.000E+00 0-1.430E-01 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. : L13 pn L23 pn
Value :-3.592E+00 0 0.000E+00 0
Constr. : 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
Linear interpolation
Param. : 1 pn 2 pn 3 pn 4 pn 5 pn 6 pn
Coeff. : 0.66743E+03 0 0.67999E+03 0 0.68187E+03 0 0.70354E+03 0 0.71592E+03 0 0.71593E+03 0
Param. : 7 pn 8 pn 9 pn 10 pn 11 pn 12 pn
Coeff. : 0.71466E+03 0 0.73392E+03 0 0.75705E+03 0 0.69764E+03 0 0.75140E+03 0 0.73024E+03 0
Param. : 13 pn 14 pn 15 pn 16 pn 17 pn 18 pn
Coeff. : 0.72182E+03 0 0.72428E+03 0 0.72155E+03 0 0.70853E+03 0 0.70658E+03 0 0.70277E+03 0
Param. : 19 pn 20 pn 21 pn 22 pn 23 pn 24 pn
Coeff. : 0.69659E+03 0 0.71276E+03 0 0.70310E+03 0 0.71566E+03 0 0.68628E+03 0 0.71041E+03 0
Param. : 25 pn 26 pn 27 pn 28 pn 29 pn 30 pn
Coeff. : 0.69872E+03 0 0.70164E+03 0 0.72888E+03 0 0.73948E+03 0 0.67207E+03 0 0.69605E+03 0
Param. : 31 pn 32 pn 33 pn 34 pn 35 pn 36 pn
Coeff. : 0.67761E+03 0 0.69697E+03 0 0.67072E+03 0 0.67243E+03 0 0.66768E+03 0 0.72771E+03 0
The constraint matrix has 14 terms
1GSAS S-1 GENLES Version Win32 May 01 18:55:48 2010 Page 7
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 PXC 1 3991 5243.5 0.0403 0.0319 0.0392 0.0342 0.0000 0.0000 0 1.497 0.895
Powder totals 3991 5243.5 0.0403 0.0319 0.0392 0.0342 0.0000 0.0000 0 1.497
No serial correlation in fit at 90% confidence for 1.908 < DWd < 2.092
Cycle 121 There were 3991 observations.
Total before-cycle CHI**2 (offset/sig) = 5.2435E+03 ( 1.4201E+01)
Reduced CHI**2 = 1.318 for 14 variables
Reflection data statistics
Histogram 1 Type PXC Nobs = 90 R(F**2) = 0.1044
After matrix normalization and Marquardt modification:
Full matrix recip. condition value & -log10 = 0.1377E-06 6.86
The value of the determinant is 6.5781*10.0**( -9)
Atom parameters for phase no. 1
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
CU ( 1) Values : 1.000 0.250000 0.250000 0.000000 1.767
Sigmas : 0.095
Shft/esd: 0.00
Cu moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 1.035 0.000000 -0.584000 0.250000 3.565
Sigmas : 0.274
Shft/esd: 0.00
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 1 : 0.00
Calculated unit cell formula weight: 320.394, density: 6.572gm/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
ZN ( 1) Values : 1.003 0.333300 0.666700 0.000000 1.222
Sigmas : 0.103
Shft/esd: 0.00
Zn moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 0.971 0.333300 0.666700 0.383000 -1.085
Sigmas : 0.281
Shft/esd: 0.00
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 2 : 0.00
Calculated unit cell formula weight: 162.171, density: 5.680gm/cm**3
1GSAS S-1 GENLES Version Win32 May 01 18:55:49 2010 Page 8
Atom parameters for phase no. 3
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
FE ( 1) Values : 1.000 0.000000 0.000000 0.000000 1.984
Sigmas : 0.174
Shft/esd: 0.00
Fe moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 3 : 0.00
Calculated unit cell formula weight: 111.646, density: 7.884gm/cm**3
Phase/element fractions for phase no. 1
Hist Elem: 1 1 PXC
Fraction : 80.8844
Sigmas : 156.384
Shift/esd: 0.00
Wt. Frac.: 0.62119
Sigmas : 0.454960
Phase/element fractions for phase no. 2
Hist Elem: 1 1 PXC
Fraction : 71.9394
Sigmas : 139.092
Shift/esd: 0.00
Wt. Frac.: 0.27965
Sigmas : 0.389489
Phase/element fractions for phase no. 3
Hist Elem: 1 1 PXC
Fraction : 37.0521
Sigmas : 71.6419
Shift/esd: 0.00
Wt. Frac.: 0.99159E-01
Sigmas : 0.172716
Phase/element fraction sum(shift/error)**2 : 0.00
Histogram scale factors:
Histogram: 1 PXC
Scale : 0.998397
Sigmas : 1.93009
Shift/esd: 0.00
Histogram scale factor sum(shift/error)**2 : 0.00
Preferred orientation coeffs. for phase no. 1 axis no. 1:
Histogram: 1 PXC
Ratio : 1.03
Sigmas : 0.604E-02
Shift/esd: 0.00
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation coeffs. for phase no. 2 axis no. 1:
Histogram: 1 PXC
Ratio : 0.946
Sigmas : 0.580E-02
Shift/esd: 0.00
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation sum(shift/error)**2 : 0.00
1GSAS S-1 GENLES Version Win32 May 01 18:55:49 2010 Page 9
Profile coefficients for histogram no. 1 and for phase no. 1:
Coeff. : GU GV GW GP LX ptec trns shft sfec S/L
Value : 2.000E+00 -2.000E+00 1.036E+02 0.000E+00 1.207E+01 0.000E+00 0.000E+00 1.747E+01 0.000E+00 5.000E-04
Sigmas : 8.120E-02
Shift/esd: 0.00
Coeff. : H/L eta S1 S2 S3 S4 S5 S6 S7 S8
Value : 5.000E-04 0.000E+00 0.000E+00 5.049E-01 0.000E+00 -2.411E-01 -3.408E-02 -1.273E-01 -8.214E-02 1.041E-01
Sigmas :
Shift/esd:
Coeff. : S9
Value : 2.302E-01
Sigmas :
Shift/esd:
Profile coefficients for histogram no. 1 and for phase no. 2:
Coeff. : GU GV GW LX LY trns asym shft GP stec
Value : 2.000E+00 -2.000E+00 1.161E+02 8.825E-01 0.000E+00 0.000E+00 0.000E+00 1.850E+01 0.000E+00 0.000E+00
Sigmas : 7.302E-02
Shift/esd: 0.00
Coeff. : ptec sfec L11 L22 L33 L12 L13 L23
Value : 0.000E+00 0.000E+00 2.014E-02 0.000E+00 4.535E-02 -8.464E+00 -4.954E-02 -6.352E+00
Sigmas :
Shift/esd:
Profile coefficients for histogram no. 1 and for phase no. 3:
Coeff. : GU GV GW LX LY trns asym shft GP stec
Value : 2.000E+00 -2.000E+00 7.228E+01 3.833E+00 0.000E+00 0.000E+00 0.000E+00 1.148E+01 0.000E+00 0.000E+00
Sigmas : 1.402E-01
Shift/esd: 0.00
Coeff. : ptec sfec L11 L22 L33 L12 L13 L23
Value : 0.000E+00 0.000E+00 0.000E+00 3.172E-01 0.000E+00 -1.430E-01 -3.592E+00 0.000E+00
Sigmas :
Shift/esd:
Profile coef. sum(shift/error)**2 : 0.00
CPU times for matrix build 0.42 sec; matrix inversion 0.00 sec
Final variable sum((shift/esd)**2) for cycle 121: 0.00 Time: 0.42 sec
Convergence was achieved
----------------------------------------------
Archiving GSAS.EXP as GSAS.O5B
----------------------------------------------
1GSAS S-1 Version May 01 18:57:10 2010 Page 1
|---------------------------------------------------------|
| Program POWPREF Version Win32 |
| Prepares powder histograms for least-squares refinement |
| Distributed on Mon Nov 12 12:16:14 2007 |
|---------------------------------------------------------|
|---------------------------------------------------------------|
| 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 :
HSTRY143 EXPGUI 1.80 1.46 (4 changes) -- 05/01/10 18:57:09
Data for bank 1 read from file S-1.raw
The powder pattern has 3991 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 deg):
Exclude from: to: from: to: from: to: from: to:
0.0000 0.0000 99.8200 1000.0000
Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg
The minimum possible weighted residual for this histogram is 0.0351
Histogram no. 1 on file GSAS.P01
updated with new excluded regions, background and incident spectrum data.
CPU time = 0.02 to update histogram
Lattice parameters for phase 1 are:
a,b,c = 4.679209 3.422292 5.124918 angles = 90.000 99.466 90.000
volume = 80.951
Lattice parameters for phase 2 are:
a,b,c = 3.245163 3.245163 5.198840 angles = 90.000 90.000 120.000
volume = 47.414
Lattice parameters for phase 3 are:
a,b,c = 2.864996 2.864996 2.864996 angles = 90.000 90.000 90.000
volume = 23.516
Profile function 4 for phase no. 1 has the coefficients p1-p21:
0.200000E+01 -0.200000E+01 0.103617E+03 0.000000E+00
0.120660E+02 0.000000E+00 0.000000E+00 0.174719E+02
0.000000E+00 0.500000E-03 0.500000E-03 0.000000E+00
0.000000E+00 0.504909E+00 0.000000E+00 -0.241143E+00
-0.340766E-01 -0.127270E+00 -0.821388E-01 0.104068E+00
0.230237E+00
cutoff on the wings at 0.001 of maximum
Profile function 2 for phase no. 2 has the coefficients p1-p18:
0.200000E+01 -0.200000E+01 0.116135E+03 0.882512E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.185045E+02
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.201354E-01 0.000000E+00 0.453468E-01 -0.846359E+01
-0.495414E-01 -0.635224E+01
cutoff on the wings at 0.001 of maximum
Profile function 2 for phase no. 3 has the coefficients p1-p18:
0.200000E+01 -0.200000E+01 0.722848E+02 0.383343E+01
0.000000E+00 0.000000E+00 0.000000E+00 0.114832E+02
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.317166E+00 0.000000E+00 -0.142965E+00
-0.359152E+01 0.000000E+00
cutoff on the wings at 0.001 of maximum
Minimum d-spacing used to generate reflections 1.1335 for phase 1
Minimum d-spacing used to generate reflections 1.1241 for phase 2
Minimum d-spacing used to generate reflections 1.1094 for phase 3
Minimum d-spacing used to generate reflections 1.1335 for phase 1
Minimum d-spacing used to generate reflections 1.1241 for phase 2
Minimum d-spacing used to generate reflections 1.1094 for phase 3
Minimum d-spacing for matching reflections 1.1692
Estimated number of reflections to be generated is 165
Number of reflections generated for phase 1 is 60
Number of reflections generated for phase 2 is 24
Number of reflections generated for phase 3 is 6
Total number of reflections generated for all phases is 90
CPU time = 0.00 sec. to generate reflections.
CPU time = 0.06 sec. to locate reflection limits.
CPU time = 0.00 sec. to match reflection ranges to powder pattern
The maximum number of reflections contributing to any profile point is 21
CPU time = 0.00 sec. to update file
1GSAS S-1 Version May 01 18:57:20 2010 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 Mon Nov 12 12:15:58 2007 |
|----------------------------------------------------|
|---------------------------------------------------------------|
| 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: GSAS.EXP
The last history record is :
HSTRY144 POWPREF Win32 May 01 18:57:10 2010
Maximum number of cycles is 3
I/SigI cut-off is 1.00
Structure factors will be extracted from histogram 1
using extraction method codes 0 0 0 0 0 0 0 0 0
The atomic and magnetic scattering factors for 4 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
CU 0.772 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910
<j0> Mag. ff : 0.0909 34.9840 0.4088 11.4430 0.5128 3.8250 0.0000 0.0000 -0.0124
<j2> Mag. ff : 1.9182 14.4900 1.3329 4.7300 0.3842 1.6390 0.0000 0.0000 0.0035 2.000
O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
ZN 0.568 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041
FE 0.945 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369
<j0> Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114
<j2> Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000
Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa
CU f' -0.734 -1.070 -1.965 0.320 0.324 -0.443 -1.279 0.065 0.058 0.030
f" 1.193 0.886 0.589 1.265 0.826 1.643 0.770 0.133 0.124 0.092
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
ZN f' -0.617 -0.913 -1.549 0.284 0.324 -0.352 -1.084 0.072 0.065 0.034
f" 1.371 1.019 0.678 1.430 0.938 1.886 0.886 0.153 0.143 0.106
FE f' -1.294 -2.055 -1.134 0.346 0.289 -0.890 -3.331 0.044 0.039 0.017
f" 0.762 0.565 3.197 0.844 0.545 1.052 0.490 0.084 0.079 0.058
1GSAS S-1 GENLES Version Win32 May 01 18:57:20 2010 Page 2
Space group C 1 2/c 1
The lattice is centric C-centered monoclinic Laue symmetry 2/m
Multiplicity of a general site is 8
The unique axis is b
The symmetry of the point 0,0,0 contains 1bar
The equivalent positions are:
( 1) X Y Z ( 2) -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
CU 1 Cu 4 -1 1.0000 0 0.2500 0 0.2500 0 0.0000 0 1.8 1
O 2 O 4 2(010) 1.0346 0 0.0000 0-0.5840 0 0.2500 0 3.6 2
Space group P 63 m c
The lattice is acentric primitive hexagonal Laue symmetry 6/mmm
Multiplicity of a general site is 12
The location of the origin is arbitrary in z
The equivalent positions are:
( 1) X Y Z ( 2) X-Y X 1/2+Z ( 3) -Y X-Y Z
( 4) -X -Y 1/2+Z ( 5) Y-X -X Z ( 6) Y Y-X 1/2+Z
( 7) Y-X Y Z ( 8) -X Y-X 1/2+Z ( 9) -Y -X Z
(10) X-Y -Y 1/2+Z (11) X X-Y Z (12) Y X 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
ZN 1 Zn 2 3M(100) 1.0027 0 0.3333 0 0.6667 0 0.0000 0 1.2 3
O 2 O 2 3M(100) 0.9706 0 0.3333 0 0.6667 0 0.3830 0-1.1 4
Space group I m -3 m
The lattice is centric I-centered cubic Laue symmetry m3m
Multiplicity of a general site is 96
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
1GSAS S-1 GENLES Version Win32 May 01 18:57:20 2010 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
FE 1 Fe 2 M3M 0.9996 0 0.0000 0 0.0000 0 0.0000 0 2.0 5
Lattice parameters for phase 1 are:
a b c alpha beta gamma
4.679209 3.422292 5.124918 90.0000 99.4660 90.0000
Lattice parameters for phase 2 are:
a b c alpha beta gamma
3.245163 3.245163 5.198840 90.0000 90.0000 120.0000
Lattice parameters for phase 3 are:
a b c alpha beta gamma
2.864996 2.864996 2.864996 90.0000 90.0000 90.0000
Phase/element fractions for phase no. 1
Hist Elm: PXC 1 1 nc
Fraction: 80.884 6
Dmp/Cnst: 0 1.000 1
Phase/element fractions for phase no. 2
Hist Elm: PXC 1 1 nc
Fraction: 71.939 7
Dmp/Cnst: 0 1.000 2
Phase/element fractions for phase no. 3
Hist Elm: PXC 1 1 nc
Fraction: 37.052 8
Dmp/Cnst: 0 1.000 3
Histogram scale factors:
Hist/Typ: 1 PXC pn
Scale : 0.99840 9
Dmp/Cnst: 0 1.000 4
1GSAS S-1 GENLES Version Win32 May 01 18:57:20 2010 Page 4
Absorption coefficients for powder data:
Hist/Typ: 1 PXC 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 Lam 1 Lam 2 Polariz. pn Cnstr cn type Zero pn Cnstr cn Kratio pn Cnstr cn Damp
1 PXC 1.7889600 1.7928500 0.50000 0 0.000 0 0 0.000 0 0.000 0 0.5000 0 0.000 0 0
Extinction coefficients for phase no. 1:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Extinction coefficients for phase no. 2:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Extinction coefficients for phase no. 3:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 1:
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 2:
1GSAS S-1 GENLES Version Win32 May 01 18:57:20 2010 Page 5
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 3:
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 1 histogram no. 1:
Axis : 1 pn
Dir./typ: 0.0 2.0 1.0 0
PO ratio: 1.0324 A
Dmp/Cnst: 0 1.000 5
PO frac.: 1.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 2 histogram no. 1:
Axis : 1 pn
Dir./typ: 1.0 1.0 0.0 0
PO ratio: 0.9457 B
Dmp/Cnst: 0 1.000 6
PO frac.: 1.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 3 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
Profile coeff. for function type 4, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn GP pn LX pn ptec pn trns pn shft pn
Value : 2.000E+00 0-2.000E+00 0 1.036E+02 0 0.000E+00 0 1.207E+01 0 0.000E+00 0 0.000E+00 0 1.747E+01 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. : sfec pn S/L pn H/L pn eta pn S1 pn S2 pn S3 pn S4 pn
Value : 0.000E+00 0 5.000E-04 0 5.000E-04 0 0.000E+00 0 0.000E+00 0 5.049E-01 0 0.000E+00 0-2.411E-01 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. : S5 pn S6 pn S7 pn S8 pn S9 pn
Value :-3.408E-02 0-1.273E-01 0-8.214E-02 0 1.041E-01 0 2.302E-01 0
Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
1GSAS S-1 GENLES Version Win32 May 01 18:57:20 2010 Page 6
Profile coeff. for function type 2, phase no. 2 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn LX pn LY pn trns pn asym pn shft pn
Value : 2.000E+00 0-2.000E+00 0 1.161E+02 0 8.825E-01 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 1.850E+01 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. : GP pn stec pn ptec pn sfec pn L11 pn L22 pn L33 pn L12 pn
Value : 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 2.014E-02 0 0.000E+00 0 4.535E-02 0-8.464E+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. : L13 pn L23 pn
Value :-4.954E-02 0-6.352E+00 0
Constr. : 0.000 0 0.000 0
Profile coeff. for function type 2, phase no. 3 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn LX pn LY pn trns pn asym pn shft pn
Value : 2.000E+00 0-2.000E+00 0 7.228E+01 0 3.833E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 1.148E+01 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. : GP pn stec pn ptec pn sfec pn L11 pn L22 pn L33 pn L12 pn
Value : 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 3.172E-01 0 0.000E+00 0-1.430E-01 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. : L13 pn L23 pn
Value :-3.592E+00 0 0.000E+00 0
Constr. : 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
Linear interpolation
Param. : 1 pn 2 pn 3 pn 4 pn 5 pn 6 pn
Coeff. : 0.66743E+03 C 0.67999E+03 D 0.68187E+03 E 0.70354E+03 F 0.71592E+03 10 0.71593E+03 11
Param. : 7 pn 8 pn 9 pn 10 pn 11 pn 12 pn
Coeff. : 0.71466E+03 12 0.73392E+03 13 0.75705E+03 14 0.69764E+03 15 0.75140E+03 16 0.73024E+03 17
Param. : 13 pn 14 pn 15 pn 16 pn 17 pn 18 pn
Coeff. : 0.72182E+03 18 0.72428E+03 19 0.72155E+03 1A 0.70853E+03 1B 0.70658E+03 1C 0.70277E+03 1D
Param. : 19 pn 20 pn 21 pn 22 pn 23 pn 24 pn
Coeff. : 0.69659E+03 1E 0.71276E+03 1F 0.70310E+03 20 0.71566E+03 21 0.68628E+03 22 0.71041E+03 23
Param. : 25 pn 26 pn 27 pn 28 pn 29 pn 30 pn
Coeff. : 0.69872E+03 24 0.70164E+03 25 0.72888E+03 26 0.73948E+03 27 0.67207E+03 28 0.69605E+03 29
Param. : 31 pn 32 pn 33 pn 34 pn 35 pn 36 pn
Coeff. : 0.67761E+03 2A 0.69697E+03 2B 0.67072E+03 2C 0.67243E+03 2D 0.66768E+03 2E 0.72771E+03 2F
The constraint matrix has 47 terms
1GSAS S-1 GENLES Version Win32 May 01 18:57:20 2010 Page 7
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 PXC 1 3991 5243.5 0.0403 0.0319 0.0392 0.0342 0.0000 0.0000 0 1.497 0.895
Powder totals 3991 5243.5 0.0403 0.0319 0.0392 0.0342 0.0000 0.0000 0 1.497
No serial correlation in fit at 90% confidence for 1.925 < DWd < 2.075
Cycle 122 There were 3991 observations.
Total before-cycle CHI**2 (offset/sig) = 5.2435E+03 ( 1.4632E+01)
Reduced CHI**2 = 1.329 for 47 variables
Reflection data statistics
Histogram 1 Type PXC Nobs = 90 R(F**2) = 0.1044
After matrix normalization and Marquardt modification:
Full matrix recip. condition value & -log10 = 0.8774E-07 7.06
The value of the determinant is 5.6850*10.0**( -11)
Atom parameters for phase no. 1
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
CU ( 1) Values : 1.000 0.250000 0.250000 0.000000 1.331
Sigmas : 0.116
Shft/esd: -3.77
Cu moved 0.00A sum(shift/e.s.d)**2 : 14.22
O ( 2) Values : 1.035 0.000000 -0.584000 0.250000 2.883
Sigmas : 0.301
Shft/esd: -2.27
O moved 0.00A sum(shift/e.s.d)**2 : 5.15
Atomic parameter sum(shift/error)**2 for phase 1 : 19.37
Calculated unit cell formula weight: 320.394, density: 6.572gm/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
ZN ( 1) Values : 1.003 0.333300 0.666700 0.000000 0.846
Sigmas : 0.115
Shft/esd: -3.28
Zn moved 0.00A sum(shift/e.s.d)**2 : 10.73
O ( 2) Values : 0.971 0.333300 0.666700 0.383000 -1.294
Sigmas : 0.301
Shft/esd: -0.69
O moved 0.00A sum(shift/e.s.d)**2 : 0.48
Atomic parameter sum(shift/error)**2 for phase 2 : 11.21
Calculated unit cell formula weight: 162.171, density: 5.680gm/cm**3
1GSAS S-1 GENLES Version Win32 May 01 18:57:21 2010 Page 8
Atom parameters for phase no. 3
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
FE ( 1) Values : 1.000 0.000000 0.000000 0.000000 1.790
Sigmas : 0.202
Shft/esd: -0.96
Fe moved 0.00A sum(shift/e.s.d)**2 : 0.92
Atomic parameter sum(shift/error)**2 for phase 3 : 0.92
Calculated unit cell formula weight: 111.646, density: 7.884gm/cm**3
Phase/element fractions for phase no. 1
Hist Elem: 1 1 PXC
Fraction : 81.6529
Sigmas : 163.437
Shift/esd: 0.00
Wt. Frac.: 0.61933
Sigmas : 0.471902
Phase/element fractions for phase no. 2
Hist Elem: 1 1 PXC
Fraction : 72.9142
Sigmas : 145.369
Shift/esd: 0.01
Wt. Frac.: 0.27993
Sigmas : 0.401868
Phase/element fractions for phase no. 3
Hist Elem: 1 1 PXC
Fraction : 38.1156
Sigmas : 74.8767
Shift/esd: 0.01
Wt. Frac.: 0.10074
Sigmas : 0.177966
Phase/element fraction sum(shift/error)**2 : 0.00
Histogram scale factors:
Histogram: 1 PXC
Scale : 0.953754
Sigmas : 2.01745
Shift/esd: -0.02
Histogram scale factor sum(shift/error)**2 : 0.00
Preferred orientation coeffs. for phase no. 1 axis no. 1:
Histogram: 1 PXC
Ratio : 1.03
Sigmas : 0.658E-02
Shift/esd: -0.08
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation coeffs. for phase no. 2 axis no. 1:
Histogram: 1 PXC
Ratio : 0.937
Sigmas : 0.642E-02
Shift/esd: -1.43
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation sum(shift/error)**2 : 2.05
1GSAS S-1 GENLES Version Win32 May 01 18:57:21 2010 Page 9
Background coefficients for histogram no. 1:
Param. : 1 2 3 4 5 6
Coeff. : 6.674625E+02 6.799335E+02 6.820866E+02 7.035156E+02 7.161416E+02 7.150842E+02
Sigmas : 5.174069E+00 3.836034E+00 3.707694E+00 3.792577E+00 3.794172E+00 3.771644E+00
Shift/esd: 0.01 -0.02 0.06 -0.01 0.06 -0.22
Param. : 7 8 9 10 11 12
Coeff. : 7.156646E+02 7.329962E+02 7.550520E+02 7.198093E+02 7.589705E+02 7.312061E+02
Sigmas : 3.846237E+00 3.983977E+00 4.202489E+00 5.178096E+00 4.611496E+00 5.256813E+00
Shift/esd: 0.26 -0.23 -0.48 4.28 1.64 0.18
Param. : 13 14 15 16 17 18
Coeff. : 7.226389E+02 7.243740E+02 7.168566E+02 7.134785E+02 6.977563E+02 7.017411E+02
Sigmas : 3.951143E+00 3.874477E+00 4.362570E+00 3.875674E+00 4.259560E+00 3.791209E+00
Shift/esd: 0.21 0.03 -1.08 1.28 -2.07 -0.27
Param. : 19 20 21 22 23 24
Coeff. : 6.976803E+02 7.137322E+02 6.964179E+02 7.005140E+02 6.877103E+02 7.045745E+02
Sigmas : 3.791230E+00 4.110448E+00 3.862574E+00 3.975613E+00 3.800890E+00 4.054907E+00
Shift/esd: 0.29 0.24 -1.73 -3.81 0.38 -1.44
Param. : 25 26 27 28 29 30
Coeff. : 6.810071E+02 7.032114E+02 7.075329E+02 7.104913E+02 6.774939E+02 6.854180E+02
Sigmas : 4.311108E+00 4.110377E+00 4.396248E+00 4.558782E+00 3.786750E+00 3.875415E+00
Shift/esd: -4.11 0.38 -4.85 -6.36 1.43 -2.74
Param. : 31 32 33 34 35 36
Coeff. : 6.783560E+02 6.842520E+02 6.676232E+02 6.721601E+02 6.673372E+02 7.096285E+02
Sigmas : 3.719027E+00 4.070794E+00 3.823352E+00 3.714381E+00 3.984989E+00 6.533993E+00
Shift/esd: 0.20 -3.12 -0.81 -0.07 -0.09 -2.77
Background coef. sum(shift/error)**2 : 157.25
CPU times for matrix build 0.47 sec; matrix inversion 0.02 sec
Final variable sum((shift/esd)**2) for cycle 122: 190.80 Time: 0.48 sec
1GSAS S-1 GENLES Version Win32 May 01 18:57:21 2010 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 PXC 1 3991 5030.9 0.0395 0.0313 0.0389 0.0337 0.0000 0.0000 0 1.552 0.895
Powder totals 3991 5030.9 0.0395 0.0313 0.0389 0.0337 0.0000 0.0000 0 1.552
No serial correlation in fit at 90% confidence for 1.925 < DWd < 2.075
Cycle 123 There were 3991 observations.
Total before-cycle CHI**2 (offset/sig) = 5.0309E+03 ( 1.2238E+01)
Reduced CHI**2 = 1.276 for 47 variables
Reflection data statistics
Histogram 1 Type PXC Nobs = 90 R(F**2) = 0.0411
After matrix normalization and Marquardt modification:
Full matrix recip. condition value & -log10 = 0.6603E-07 7.18
The value of the determinant is 4.6796*10.0**( -11)
Atom parameters for phase no. 1
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
CU ( 1) Values : 1.000 0.250000 0.250000 0.000000 1.338
Sigmas : 0.108
Shft/esd: 0.07
Cu moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 1.035 0.000000 -0.584000 0.250000 2.884
Sigmas : 0.289
Shft/esd: 0.01
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 1 : 0.00
Calculated unit cell formula weight: 320.394, density: 6.572gm/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
ZN ( 1) Values : 1.003 0.333300 0.666700 0.000000 0.849
Sigmas : 0.109
Shft/esd: 0.03
Zn moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 0.971 0.333300 0.666700 0.383000 -1.282
Sigmas : 0.293
Shft/esd: 0.04
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 2 : 0.00
Calculated unit cell formula weight: 162.171, density: 5.680gm/cm**3
1GSAS S-1 GENLES Version Win32 May 01 18:57:21 2010 Page 11
Atom parameters for phase no. 3
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
FE ( 1) Values : 1.000 0.000000 0.000000 0.000000 1.796
Sigmas : 0.192
Shft/esd: 0.03
Fe moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 3 : 0.00
Calculated unit cell formula weight: 111.646, density: 7.884gm/cm**3
Phase/element fractions for phase no. 1
Hist Elem: 1 1 PXC
Fraction : 81.6622
Sigmas : 185.582
Shift/esd: 0.00
Wt. Frac.: 0.61937
Sigmas : 0.535760
Phase/element fractions for phase no. 2
Hist Elem: 1 1 PXC
Fraction : 72.8958
Sigmas : 165.725
Shift/esd: 0.00
Wt. Frac.: 0.27984
Sigmas : 0.458171
Phase/element fractions for phase no. 3
Hist Elem: 1 1 PXC
Fraction : 38.1356
Sigmas : 86.6365
Shift/esd: 0.00
Wt. Frac.: 0.10079
Sigmas : 0.205895
Phase/element fraction sum(shift/error)**2 : 0.00
Histogram scale factors:
Histogram: 1 PXC
Scale : 0.955161
Sigmas : 2.16775
Shift/esd: 0.00
Histogram scale factor sum(shift/error)**2 : 0.00
Preferred orientation coeffs. for phase no. 1 axis no. 1:
Histogram: 1 PXC
Ratio : 1.03
Sigmas : 0.634E-02
Shift/esd: 0.06
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation coeffs. for phase no. 2 axis no. 1:
Histogram: 1 PXC
Ratio : 0.936
Sigmas : 0.625E-02
Shift/esd: -0.01
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation sum(shift/error)**2 : 0.00
1GSAS S-1 GENLES Version Win32 May 01 18:57:21 2010 Page 12
Background coefficients for histogram no. 1:
Param. : 1 2 3 4 5 6
Coeff. : 6.674625E+02 6.799335E+02 6.820866E+02 7.035156E+02 7.161416E+02 7.150842E+02
Sigmas : 5.068086E+00 3.757459E+00 3.631747E+00 3.714891E+00 3.716454E+00 3.694381E+00
Shift/esd: 0.00 0.00 0.00 0.00 0.00 0.00
Param. : 7 8 9 10 11 12
Coeff. : 7.156647E+02 7.329957E+02 7.550474E+02 7.198322E+02 7.589819E+02 7.312326E+02
Sigmas : 3.767367E+00 3.901240E+00 4.109977E+00 5.052845E+00 4.512517E+00 5.144735E+00
Shift/esd: 0.00 0.00 0.00 0.00 0.00 0.01
Param. : 13 14 15 16 17 18
Coeff. : 7.226299E+02 7.243780E+02 7.168495E+02 7.134834E+02 6.977315E+02 7.017188E+02
Sigmas : 3.869969E+00 3.795094E+00 4.273158E+00 3.796839E+00 4.171697E+00 3.713461E+00
Shift/esd: 0.00 0.00 0.00 0.00 -0.01 -0.01
Param. : 19 20 21 22 23 24
Coeff. : 6.976730E+02 7.138169E+02 6.964020E+02 7.004722E+02 6.876990E+02 7.045287E+02
Sigmas : 3.713902E+00 4.023094E+00 3.783441E+00 3.896210E+00 3.723366E+00 3.971125E+00
Shift/esd: 0.00 0.02 0.00 -0.01 0.00 -0.01
Param. : 25 26 27 28 29 30
Coeff. : 6.810652E+02 7.031996E+02 7.074485E+02 7.103793E+02 6.774891E+02 6.853763E+02
Sigmas : 4.227754E+00 4.026518E+00 4.309865E+00 4.477352E+00 3.710151E+00 3.799015E+00
Shift/esd: 0.01 0.00 -0.02 -0.03 0.00 -0.01
Param. : 31 32 33 34 35 36
Coeff. : 6.783375E+02 6.841684E+02 6.676163E+02 6.721584E+02 6.672989E+02 7.096077E+02
Sigmas : 3.642996E+00 3.995636E+00 3.747547E+00 3.638609E+00 3.905365E+00 6.404764E+00
Shift/esd: -0.01 -0.02 0.00 0.00 -0.01 0.00
Background coef. sum(shift/error)**2 : 0.00
CPU times for matrix build 0.44 sec; matrix inversion 0.02 sec
Final variable sum((shift/esd)**2) for cycle 123: 0.01 Time: 0.45 sec
1GSAS S-1 GENLES Version Win32 May 01 18:57:21 2010 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 PXC 1 3991 5030.7 0.0395 0.0313 0.0389 0.0337 0.0000 0.0000 0 1.552 0.895
Powder totals 3991 5030.7 0.0395 0.0313 0.0389 0.0337 0.0000 0.0000 0 1.552
No serial correlation in fit at 90% confidence for 1.925 < DWd < 2.075
Cycle 124 There were 3991 observations.
Total before-cycle CHI**2 (offset/sig) = 5.0307E+03 ( 1.2235E+01)
Reduced CHI**2 = 1.276 for 47 variables
Reflection data statistics
Histogram 1 Type PXC Nobs = 90 R(F**2) = 0.0412
After matrix normalization and Marquardt modification:
Full matrix recip. condition value & -log10 = 0.1692E-06 6.77
The value of the determinant is 1.1973*10.0**( -10)
Atom parameters for phase no. 1
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
CU ( 1) Values : 1.000 0.250000 0.250000 0.000000 1.338
Sigmas : 0.108
Shft/esd: 0.00
Cu moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 1.035 0.000000 -0.584000 0.250000 2.884
Sigmas : 0.288
Shft/esd: 0.00
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 1 : 0.00
Calculated unit cell formula weight: 320.394, density: 6.572gm/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
ZN ( 1) Values : 1.003 0.333300 0.666700 0.000000 0.849
Sigmas : 0.109
Shft/esd: 0.00
Zn moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 0.971 0.333300 0.666700 0.383000 -1.282
Sigmas : 0.293
Shft/esd: 0.00
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 2 : 0.00
Calculated unit cell formula weight: 162.171, density: 5.680gm/cm**3
1GSAS S-1 GENLES Version Win32 May 01 18:57:22 2010 Page 14
Atom parameters for phase no. 3
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
FE ( 1) Values : 1.000 0.000000 0.000000 0.000000 1.796
Sigmas : 0.191
Shft/esd: 0.00
Fe moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 3 : 0.00
Calculated unit cell formula weight: 111.646, density: 7.884gm/cm**3
Phase/element fractions for phase no. 1
Hist Elem: 1 1 PXC
Fraction : 81.6224
Sigmas : 115.822
Shift/esd: 0.00
Wt. Frac.: 0.61936
Sigmas : 0.334533
Phase/element fractions for phase no. 2
Hist Elem: 1 1 PXC
Fraction : 72.8616
Sigmas : 103.393
Shift/esd: 0.00
Wt. Frac.: 0.27985
Sigmas : 0.285982
Phase/element fractions for phase no. 3
Hist Elem: 1 1 PXC
Fraction : 38.1175
Sigmas : 54.0969
Shift/esd: 0.00
Wt. Frac.: 0.10079
Sigmas : 0.128625
Phase/element fraction sum(shift/error)**2 : 0.00
Histogram scale factors:
Histogram: 1 PXC
Scale : 0.955611
Sigmas : 1.35473
Shift/esd: 0.00
Histogram scale factor sum(shift/error)**2 : 0.00
Preferred orientation coeffs. for phase no. 1 axis no. 1:
Histogram: 1 PXC
Ratio : 1.03
Sigmas : 0.633E-02
Shift/esd: 0.00
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation coeffs. for phase no. 2 axis no. 1:
Histogram: 1 PXC
Ratio : 0.936
Sigmas : 0.625E-02
Shift/esd: 0.00
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation sum(shift/error)**2 : 0.00
1GSAS S-1 GENLES Version Win32 May 01 18:57:22 2010 Page 15
Background coefficients for histogram no. 1:
Param. : 1 2 3 4 5 6
Coeff. : 6.674625E+02 6.799335E+02 6.820866E+02 7.035156E+02 7.161416E+02 7.150842E+02
Sigmas : 5.067976E+00 3.757377E+00 3.631668E+00 3.714810E+00 3.716373E+00 3.694300E+00
Shift/esd: 0.00 0.00 0.00 0.00 0.00 0.00
Param. : 7 8 9 10 11 12
Coeff. : 7.156647E+02 7.329957E+02 7.550469E+02 7.198322E+02 7.589810E+02 7.312346E+02
Sigmas : 3.767286E+00 3.901166E+00 4.109908E+00 5.052747E+00 4.512459E+00 5.144640E+00
Shift/esd: 0.00 0.00 0.00 0.00 0.00 0.00
Param. : 13 14 15 16 17 18
Coeff. : 7.226301E+02 7.243779E+02 7.168498E+02 7.134827E+02 6.977354E+02 7.017198E+02
Sigmas : 3.869886E+00 3.795011E+00 4.273067E+00 3.796765E+00 4.171740E+00 3.713392E+00
Shift/esd: 0.00 0.00 0.00 0.00 0.00 0.00
Param. : 19 20 21 22 23 24
Coeff. : 6.976731E+02 7.138129E+02 6.964027E+02 7.004733E+02 6.876998E+02 7.045286E+02
Sigmas : 3.713825E+00 4.022741E+00 3.783349E+00 3.896138E+00 3.723287E+00 3.971072E+00
Shift/esd: 0.00 0.00 0.00 0.00 0.00 0.00
Param. : 25 26 27 28 29 30
Coeff. : 6.810660E+02 7.031978E+02 7.074472E+02 7.103776E+02 6.774897E+02 6.853761E+02
Sigmas : 4.227565E+00 4.026418E+00 4.309793E+00 4.477190E+00 3.710065E+00 3.798893E+00
Shift/esd: 0.00 0.00 0.00 0.00 0.00 0.00
Param. : 31 32 33 34 35 36
Coeff. : 6.783377E+02 6.841667E+02 6.676168E+02 6.721582E+02 6.672991E+02 7.096070E+02
Sigmas : 3.642914E+00 3.995396E+00 3.747438E+00 3.638526E+00 3.905242E+00 6.404507E+00
Shift/esd: 0.00 0.00 0.00 0.00 0.00 0.00
Background coef. sum(shift/error)**2 : 0.00
CPU times for matrix build 0.47 sec; matrix inversion 0.02 sec
Final variable sum((shift/esd)**2) for cycle 124: 0.00 Time: 0.48 sec
Convergence was achieved
----------------------------------------------
Archiving GSAS.EXP as GSAS.O5D
----------------------------------------------
1GSAS S-1 Version May 01 18:57:42 2010 Page 1
|---------------------------------------------------------|
| Program POWPREF Version Win32 |
| Prepares powder histograms for least-squares refinement |
| Distributed on Mon Nov 12 12:16:14 2007 |
|---------------------------------------------------------|
|---------------------------------------------------------------|
| 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 :
HSTRY146 EXPGUI 1.80 1.46 (1 changes) -- 05/01/10 18:57:41
Data for bank 1 read from file S-1.raw
The powder pattern has 3991 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 deg):
Exclude from: to: from: to: from: to: from: to:
0.0000 0.0000 99.8200 1000.0000
Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg
The minimum possible weighted residual for this histogram is 0.0351
Histogram no. 1 on file GSAS.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 = 4.679209 3.422292 5.124918 angles = 90.000 99.466 90.000
volume = 80.951
Lattice parameters for phase 2 are:
a,b,c = 3.245163 3.245163 5.198840 angles = 90.000 90.000 120.000
volume = 47.414
Lattice parameters for phase 3 are:
a,b,c = 2.864996 2.864996 2.864996 angles = 90.000 90.000 90.000
volume = 23.516
Profile function 4 for phase no. 1 has the coefficients p1-p21:
0.200000E+01 -0.200000E+01 0.103617E+03 0.000000E+00
0.120660E+02 0.000000E+00 0.000000E+00 0.174719E+02
0.000000E+00 0.500000E-03 0.500000E-03 0.000000E+00
0.000000E+00 0.504909E+00 0.000000E+00 -0.241143E+00
-0.340766E-01 -0.127270E+00 -0.821388E-01 0.104068E+00
0.230237E+00
cutoff on the wings at 0.001 of maximum
Profile function 2 for phase no. 2 has the coefficients p1-p18:
0.200000E+01 -0.200000E+01 0.116135E+03 0.882512E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.185045E+02
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.201354E-01 0.000000E+00 0.453468E-01 -0.846359E+01
-0.495414E-01 -0.635224E+01
cutoff on the wings at 0.001 of maximum
Profile function 2 for phase no. 3 has the coefficients p1-p18:
0.200000E+01 -0.200000E+01 0.722848E+02 0.383343E+01
0.000000E+00 0.000000E+00 0.000000E+00 0.114832E+02
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.317166E+00 0.000000E+00 -0.142965E+00
-0.359152E+01 0.000000E+00
cutoff on the wings at 0.001 of maximum
Minimum d-spacing used to generate reflections 1.1335 for phase 1
Minimum d-spacing used to generate reflections 1.1241 for phase 2
Minimum d-spacing used to generate reflections 1.1094 for phase 3
Minimum d-spacing used to generate reflections 1.1335 for phase 1
Minimum d-spacing used to generate reflections 1.1241 for phase 2
Minimum d-spacing used to generate reflections 1.1094 for phase 3
Minimum d-spacing for matching reflections 1.1692
Estimated number of reflections to be generated is 165
Number of reflections generated for phase 1 is 60
Number of reflections generated for phase 2 is 24
Number of reflections generated for phase 3 is 6
Total number of reflections generated for all phases is 90
CPU time = 0.00 sec. to generate reflections.
CPU time = 0.06 sec. to locate reflection limits.
CPU time = 0.02 sec. to match reflection ranges to powder pattern
The maximum number of reflections contributing to any profile point is 21
CPU time = 0.00 sec. to update file
1GSAS S-1 Version May 01 18:57:48 2010 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 Mon Nov 12 12:15:58 2007 |
|----------------------------------------------------|
|---------------------------------------------------------------|
| 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: GSAS.EXP
The last history record is :
HSTRY147 POWPREF Win32 May 01 18:57:42 2010
Maximum number of cycles is 3
I/SigI cut-off is 1.00
Structure factors will be extracted from histogram 1
using extraction method codes 0 0 0 0 0 0 0 0 0
The atomic and magnetic scattering factors for 4 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
CU 0.772 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910
<j0> Mag. ff : 0.0909 34.9840 0.4088 11.4430 0.5128 3.8250 0.0000 0.0000 -0.0124
<j2> Mag. ff : 1.9182 14.4900 1.3329 4.7300 0.3842 1.6390 0.0000 0.0000 0.0035 2.000
O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
ZN 0.568 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041
FE 0.945 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369
<j0> Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114
<j2> Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000
Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa
CU f' -0.734 -1.070 -1.965 0.320 0.324 -0.443 -1.279 0.065 0.058 0.030
f" 1.193 0.886 0.589 1.265 0.826 1.643 0.770 0.133 0.124 0.092
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
ZN f' -0.617 -0.913 -1.549 0.284 0.324 -0.352 -1.084 0.072 0.065 0.034
f" 1.371 1.019 0.678 1.430 0.938 1.886 0.886 0.153 0.143 0.106
FE f' -1.294 -2.055 -1.134 0.346 0.289 -0.890 -3.331 0.044 0.039 0.017
f" 0.762 0.565 3.197 0.844 0.545 1.052 0.490 0.084 0.079 0.058
1GSAS S-1 GENLES Version Win32 May 01 18:57:48 2010 Page 2
Space group C 1 2/c 1
The lattice is centric C-centered monoclinic Laue symmetry 2/m
Multiplicity of a general site is 8
The unique axis is b
The symmetry of the point 0,0,0 contains 1bar
The equivalent positions are:
( 1) X Y Z ( 2) -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
CU 1 Cu 4 -1 1.0000 0 0.2500 0 0.2500 0 0.0000 0 1.3 1
O 2 O 4 2(010) 1.0346 0 0.0000 0-0.5840 0 0.2500 0 2.9 2
Space group P 63 m c
The lattice is acentric primitive hexagonal Laue symmetry 6/mmm
Multiplicity of a general site is 12
The location of the origin is arbitrary in z
The equivalent positions are:
( 1) X Y Z ( 2) X-Y X 1/2+Z ( 3) -Y X-Y Z
( 4) -X -Y 1/2+Z ( 5) Y-X -X Z ( 6) Y Y-X 1/2+Z
( 7) Y-X Y Z ( 8) -X Y-X 1/2+Z ( 9) -Y -X Z
(10) X-Y -Y 1/2+Z (11) X X-Y Z (12) Y X 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
ZN 1 Zn 2 3M(100) 1.0027 0 0.3333 0 0.6667 0 0.0000 0 0.8 3
O 2 O 2 3M(100) 0.9706 0 0.3333 0 0.6667 0 0.3830 0-1.3 4
Space group I m -3 m
The lattice is centric I-centered cubic Laue symmetry m3m
Multiplicity of a general site is 96
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
1GSAS S-1 GENLES Version Win32 May 01 18:57:48 2010 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
FE 1 Fe 2 M3M 0.9996 0 0.0000 0 0.0000 0 0.0000 0 1.8 5
Lattice parameters for phase 1 are:
a b c alpha beta gamma
4.679209 3.422292 5.124918 90.0000 99.4660 90.0000
Lattice parameters for phase 2 are:
a b c alpha beta gamma
3.245163 3.245163 5.198840 90.0000 90.0000 120.0000
Lattice parameters for phase 3 are:
a b c alpha beta gamma
2.864996 2.864996 2.864996 90.0000 90.0000 90.0000
Phase/element fractions for phase no. 1
Hist Elm: PXC 1 1 nc
Fraction: 81.622 6
Dmp/Cnst: 0 1.000 1
Phase/element fractions for phase no. 2
Hist Elm: PXC 1 1 nc
Fraction: 72.862 7
Dmp/Cnst: 0 1.000 2
Phase/element fractions for phase no. 3
Hist Elm: PXC 1 1 nc
Fraction: 38.118 8
Dmp/Cnst: 0 1.000 3
Histogram scale factors:
Hist/Typ: 1 PXC pn
Scale : 0.95561 9
Dmp/Cnst: 0 1.000 4
1GSAS S-1 GENLES Version Win32 May 01 18:57:48 2010 Page 4
Absorption coefficients for powder data:
Hist/Typ: 1 PXC 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 Lam 1 Lam 2 Polariz. pn Cnstr cn type Zero pn Cnstr cn Kratio pn Cnstr cn Damp
1 PXC 1.7889600 1.7928500 0.50000 0 0.000 0 0 0.000 0 0.000 0 0.5000 0 0.000 0 0
Extinction coefficients for phase no. 1:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Extinction coefficients for phase no. 2:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Extinction coefficients for phase no. 3:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 1:
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 2:
1GSAS S-1 GENLES Version Win32 May 01 18:57:48 2010 Page 5
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 3:
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 1 histogram no. 1:
Axis : 1 pn
Dir./typ: 0.0 2.0 1.0 0
PO ratio: 1.0322 A
Dmp/Cnst: 0 1.000 5
PO frac.: 1.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 2 histogram no. 1:
Axis : 1 pn
Dir./typ: 1.0 1.0 0.0 0
PO ratio: 0.9364 B
Dmp/Cnst: 0 1.000 6
PO frac.: 1.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 3 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
Profile coeff. for function type 4, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn GP pn LX pn ptec pn trns pn shft pn
Value : 2.000E+00 0-2.000E+00 0 1.036E+02 0 0.000E+00 0 1.207E+01 0 0.000E+00 0 0.000E+00 0 1.747E+01 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. : sfec pn S/L pn H/L pn eta pn S1 pn S2 pn S3 pn S4 pn
Value : 0.000E+00 0 5.000E-04 0 5.000E-04 0 0.000E+00 0 0.000E+00 0 5.049E-01 0 0.000E+00 0-2.411E-01 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. : S5 pn S6 pn S7 pn S8 pn S9 pn
Value :-3.408E-02 0-1.273E-01 0-8.214E-02 0 1.041E-01 0 2.302E-01 0
Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
1GSAS S-1 GENLES Version Win32 May 01 18:57:48 2010 Page 6
Profile coeff. for function type 2, phase no. 2 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn LX pn LY pn trns pn asym pn shft pn
Value : 2.000E+00 0-2.000E+00 0 1.161E+02 0 8.825E-01 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 1.850E+01 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. : GP pn stec pn ptec pn sfec pn L11 pn L22 pn L33 pn L12 pn
Value : 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 2.014E-02 0 0.000E+00 0 4.535E-02 0-8.464E+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. : L13 pn L23 pn
Value :-4.954E-02 0-6.352E+00 0
Constr. : 0.000 0 0.000 0
Profile coeff. for function type 2, phase no. 3 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn LX pn LY pn trns pn asym pn shft pn
Value : 2.000E+00 0-2.000E+00 0 7.228E+01 0 3.833E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 1.148E+01 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. : GP pn stec pn ptec pn sfec pn L11 pn L22 pn L33 pn L12 pn
Value : 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 3.172E-01 0 0.000E+00 0-1.430E-01 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. : L13 pn L23 pn
Value :-3.592E+00 0 0.000E+00 0
Constr. : 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
Linear interpolation
Param. : 1 pn 2 pn 3 pn 4 pn 5 pn 6 pn
Coeff. : 0.66746E+03 0 0.67993E+03 0 0.68209E+03 0 0.70352E+03 0 0.71614E+03 0 0.71508E+03 0
Param. : 7 pn 8 pn 9 pn 10 pn 11 pn 12 pn
Coeff. : 0.71566E+03 0 0.73300E+03 0 0.75505E+03 0 0.71983E+03 0 0.75898E+03 0 0.73123E+03 0
Param. : 13 pn 14 pn 15 pn 16 pn 17 pn 18 pn
Coeff. : 0.72263E+03 0 0.72438E+03 0 0.71685E+03 0 0.71348E+03 0 0.69773E+03 0 0.70172E+03 0
Param. : 19 pn 20 pn 21 pn 22 pn 23 pn 24 pn
Coeff. : 0.69767E+03 0 0.71381E+03 0 0.69640E+03 0 0.70047E+03 0 0.68770E+03 0 0.70453E+03 0
Param. : 25 pn 26 pn 27 pn 28 pn 29 pn 30 pn
Coeff. : 0.68107E+03 0 0.70320E+03 0 0.70745E+03 0 0.71038E+03 0 0.67749E+03 0 0.68538E+03 0
Param. : 31 pn 32 pn 33 pn 34 pn 35 pn 36 pn
Coeff. : 0.67834E+03 0 0.68417E+03 0 0.66762E+03 0 0.67216E+03 0 0.66730E+03 0 0.70961E+03 0
The constraint matrix has 11 terms
1GSAS S-1 GENLES Version Win32 May 01 18:57:48 2010 Page 7
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 PXC 1 3991 5030.7 0.0395 0.0313 0.0389 0.0337 0.0000 0.0000 0 1.552 0.895
Powder totals 3991 5030.7 0.0395 0.0313 0.0389 0.0337 0.0000 0.0000 0 1.552
No serial correlation in fit at 90% confidence for 1.907 < DWd < 2.093
Cycle 125 There were 3991 observations.
Total before-cycle CHI**2 (offset/sig) = 5.0307E+03 ( 1.1776E+01)
Reduced CHI**2 = 1.264 for 11 variables
Reflection data statistics
Histogram 1 Type PXC Nobs = 90 R(F**2) = 0.0412
After matrix normalization and Marquardt modification:
Full matrix recip. condition value & -log10 = 0.2978E-06 6.53
The value of the determinant is 1.5782*10.0**( -8)
Atom parameters for phase no. 1
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
CU ( 1) Values : 1.000 0.250000 0.250000 0.000000 1.338
Sigmas : 0.089
Shft/esd: 0.00
Cu moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 1.035 0.000000 -0.584000 0.250000 2.884
Sigmas : 0.261
Shft/esd: 0.00
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 1 : 0.00
Calculated unit cell formula weight: 320.394, density: 6.572gm/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
ZN ( 1) Values : 1.003 0.333300 0.666700 0.000000 0.849
Sigmas : 0.098
Shft/esd: 0.00
Zn moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 0.971 0.333300 0.666700 0.383000 -1.282
Sigmas : 0.273
Shft/esd: 0.00
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 2 : 0.00
Calculated unit cell formula weight: 162.171, density: 5.680gm/cm**3
1GSAS S-1 GENLES Version Win32 May 01 18:57:49 2010 Page 8
Atom parameters for phase no. 3
frac x y z 100*Uiso 100*U11 100*U22 100*U33 100*U12 100*U13 100*U23
FE ( 1) Values : 1.000 0.000000 0.000000 0.000000 1.796
Sigmas : 0.165
Shft/esd: 0.00
Fe moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 3 : 0.00
Calculated unit cell formula weight: 111.646, density: 7.884gm/cm**3
Phase/element fractions for phase no. 1
Hist Elem: 1 1 PXC
Fraction : 81.6548
Sigmas : 104.933
Shift/esd: 0.00
Wt. Frac.: 0.61936
Sigmas : 0.302961
Phase/element fractions for phase no. 2
Hist Elem: 1 1 PXC
Fraction : 72.8906
Sigmas : 93.6745
Shift/esd: 0.00
Wt. Frac.: 0.27985
Sigmas : 0.258998
Phase/element fractions for phase no. 3
Hist Elem: 1 1 PXC
Fraction : 38.1326
Sigmas : 49.0115
Shift/esd: 0.00
Wt. Frac.: 0.10079
Sigmas : 0.116488
Phase/element fraction sum(shift/error)**2 : 0.00
Histogram scale factors:
Histogram: 1 PXC
Scale : 0.955232
Sigmas : 1.22854
Shift/esd: 0.00
Histogram scale factor sum(shift/error)**2 : 0.00
Preferred orientation coeffs. for phase no. 1 axis no. 1:
Histogram: 1 PXC
Ratio : 1.03
Sigmas : 0.580E-02
Shift/esd: 0.00
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation coeffs. for phase no. 2 axis no. 1:
Histogram: 1 PXC
Ratio : 0.936
Sigmas : 0.564E-02
Shift/esd: 0.00
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation sum(shift/error)**2 : 0.00
1GSAS S-1 GENLES Version Win32 May 01 18:57:49 2010 Page 9
CPU times for matrix build 0.38 sec; matrix inversion 0.00 sec
Final variable sum((shift/esd)**2) for cycle 125: 0.00 Time: 0.38 sec
Convergence was achieved
----------------------------------------------
Archiving GSAS.EXP as GSAS.O5F
----------------------------------------------
1GSAS S-1 Version Oct 01 13:42:28 2011 Page 1
|---------------------------------------------------------|
| Program POWPREF Version Win32 |
| Prepares powder histograms for least-squares refinement |
| Distributed on Mon Nov 12 12:16:14 2007 |
|---------------------------------------------------------|
|---------------------------------------------------------------|
| 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 :
HSTRY149 EXPGUI 1.80 1.46 (7 changes) -- 10/01/11 13:42:26
Data for bank 1 read from file S-1.raw
The powder pattern has 3991 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 deg):
Exclude from: to: from: to: from: to: from: to:
0.0000 0.0000 99.8200 1000.0000
Incident spectrum type 0 can be used in the region 0.000 deg to 180.000 deg
The minimum possible weighted residual for this histogram is 0.0351
Histogram no. 1 on file GSAS.P01
updated with new excluded regions, background and incident spectrum data.
CPU time = 0.02 to update histogram
Lattice parameters for phase 1 are:
a,b,c = 4.679209 3.422292 5.124918 angles = 90.000 99.466 90.000
volume = 80.951
Lattice parameters for phase 2 are:
a,b,c = 3.245163 3.245163 5.198840 angles = 90.000 90.000 120.000
volume = 47.414
Lattice parameters for phase 3 are:
a,b,c = 2.864996 2.864996 2.864996 angles = 90.000 90.000 90.000
volume = 23.516
Profile function 4 for phase no. 1 has the coefficients p1-p21:
0.200000E+01 -0.200000E+01 0.103617E+03 0.000000E+00
0.120660E+02 0.000000E+00 0.000000E+00 0.174719E+02
0.000000E+00 0.500000E-03 0.500000E-03 0.000000E+00
0.000000E+00 0.504909E+00 0.000000E+00 -0.241143E+00
-0.340766E-01 -0.127270E+00 -0.821388E-01 0.104068E+00
0.230237E+00
cutoff on the wings at 0.001 of maximum
Profile function 2 for phase no. 2 has the coefficients p1-p18:
0.200000E+01 -0.200000E+01 0.116135E+03 0.882512E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.185045E+02
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.201354E-01 0.000000E+00 0.453468E-01 -0.846359E+01
-0.495414E-01 -0.635224E+01
cutoff on the wings at 0.001 of maximum
Profile function 2 for phase no. 3 has the coefficients p1-p18:
0.200000E+01 -0.200000E+01 0.722848E+02 0.383343E+01
0.000000E+00 0.000000E+00 0.000000E+00 0.114832E+02
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.317166E+00 0.000000E+00 -0.142965E+00
-0.359152E+01 0.000000E+00
cutoff on the wings at 0.001 of maximum
Minimum d-spacing used to generate reflections 1.1335 for phase 1
Minimum d-spacing used to generate reflections 1.1241 for phase 2
Minimum d-spacing used to generate reflections 1.1094 for phase 3
Minimum d-spacing used to generate reflections 1.1335 for phase 1
Minimum d-spacing used to generate reflections 1.1241 for phase 2
Minimum d-spacing used to generate reflections 1.1094 for phase 3
Minimum d-spacing for matching reflections 1.1692
Estimated number of reflections to be generated is 165
Number of reflections generated for phase 1 is 60
Number of reflections generated for phase 2 is 24
Number of reflections generated for phase 3 is 6
Total number of reflections generated for all phases is 90
CPU time = 0.00 sec. to generate reflections.
CPU time = 0.05 sec. to locate reflection limits.
CPU time = 0.02 sec. to match reflection ranges to powder pattern
The maximum number of reflections contributing to any profile point is 21
CPU time = 0.00 sec. to update file
1GSAS S-1 Version Oct 01 13:42:46 2011 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 Mon Nov 12 12:15:58 2007 |
|----------------------------------------------------|
|---------------------------------------------------------------|
| 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: GSAS.EXP
The last history record is :
HSTRY150 POWPREF Win32 Oct 01 13:42:28 2011
Maximum number of cycles is 3
I/SigI cut-off is 1.00
Structure factors will be extracted from histogram 1
using extraction method codes 0 0 0 0 0 0 0 0 0
The atomic and magnetic scattering factors for 4 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
CU 0.772 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910
<j0> Mag. ff : 0.0909 34.9840 0.4088 11.4430 0.5128 3.8250 0.0000 0.0000 -0.0124
<j2> Mag. ff : 1.9182 14.4900 1.3329 4.7300 0.3842 1.6390 0.0000 0.0000 0.0035 2.000
O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
ZN 0.568 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041
FE 0.945 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369
<j0> Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114
<j2> Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000
Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa
CU f' -0.734 -1.070 -1.965 0.320 0.324 -0.443 -1.279 0.065 0.058 0.030
f" 1.193 0.886 0.589 1.265 0.826 1.643 0.770 0.133 0.124 0.092
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
ZN f' -0.617 -0.913 -1.549 0.284 0.324 -0.352 -1.084 0.072 0.065 0.034
f" 1.371 1.019 0.678 1.430 0.938 1.886 0.886 0.153 0.143 0.106
FE f' -1.294 -2.055 -1.134 0.346 0.289 -0.890 -3.331 0.044 0.039 0.017
f" 0.762 0.565 3.197 0.844 0.545 1.052 0.490 0.084 0.079 0.058
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:46 2011 Page 2
Space group C 1 2/c 1
The lattice is centric C-centered monoclinic Laue symmetry 2/m
Multiplicity of a general site is 8
The unique axis is b
The symmetry of the point 0,0,0 contains 1bar
The equivalent positions are:
( 1) X Y Z ( 2) -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
CU 1 Cu 4 -1 1.0000 0 0.2500 0 0.2500 0 0.0000 0 1.3 0
O 2 O 4 2(010) 1.0346 0 0.0000 0-0.5840 0 0.2500 0 2.9 0
Space group P 63 m c
The lattice is acentric primitive hexagonal Laue symmetry 6/mmm
Multiplicity of a general site is 12
The location of the origin is arbitrary in z
The equivalent positions are:
( 1) X Y Z ( 2) X-Y X 1/2+Z ( 3) -Y X-Y Z
( 4) -X -Y 1/2+Z ( 5) Y-X -X Z ( 6) Y Y-X 1/2+Z
( 7) Y-X Y Z ( 8) -X Y-X 1/2+Z ( 9) -Y -X Z
(10) X-Y -Y 1/2+Z (11) X X-Y Z (12) Y X 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
ZN 1 Zn 2 3M(100) 1.0027 0 0.3333 0 0.6667 0 0.0000 0 0.8 1
O 2 O 2 3M(100) 0.9706 0 0.3333 0 0.6667 0 0.3830 0-1.3 2
Space group I m -3 m
The lattice is centric I-centered cubic Laue symmetry m3m
Multiplicity of a general site is 96
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
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:46 2011 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
FE 1 Fe 2 M3M 0.9996 0 0.0000 0 0.0000 0 0.0000 0 1.8 3
Lattice parameters for phase 1 are:
a b c alpha beta gamma
4.679209 3.422292 5.124918 90.0000 99.4660 90.0000
These cell parameters will be refined
Reciprocal metric tensor elements: damp= 0
Element : g11 pn g22 pn g33 pn 2*g12 pn 2*g13 pn 2*g23 pn
Value : 4.69422E-02 4 8.53819E-02 5 3.91322E-02 6 -1.81883E-09 0 1.40976E-02 7 -1.66065E-09 0
Constr. : 1.000 1 1.000 2 1.000 3 0.000 0 1.000 4 0.000 0
Lattice parameters for phase 2 are:
a b c alpha beta gamma
3.245163 3.245163 5.198840 90.0000 90.0000 120.0000
These cell parameters will be refined
Reciprocal metric tensor elements: damp= 0
Element : g11 pn g22 pn g33 pn 2*g12 pn 2*g13 pn 2*g23 pn
Value : 1.26609E-01 8 1.26609E-01 9 3.69988E-02 A 1.26609E-01 B -2.88493E-09 0 -2.88493E-09 0
Constr. : 1.000 5 1.000 5 1.000 6 1.000 5 0.000 0 0.000 0
Lattice parameters for phase 3 are:
a b c alpha beta gamma
2.864996 2.864996 2.864996 90.0000 90.0000 90.0000
These cell parameters will be refined
Reciprocal metric tensor elements: damp= 0
Element : g11 pn g22 pn g33 pn 2*g12 pn 2*g13 pn 2*g23 pn
Value : 1.21829E-01 C 1.21829E-01 D 1.21829E-01 E -2.96483E-09 0 -2.96483E-09 0 -2.96483E-09 0
Constr. : 1.000 7 1.000 7 1.000 7 0.000 0 0.000 0 0.000 0
Phase/element fractions for phase no. 1
Hist Elm: PXC 1 1 nc
Fraction: 81.655 F
Dmp/Cnst: 0 1.000 8
Phase/element fractions for phase no. 2
Hist Elm: PXC 1 1 nc
Fraction: 72.891 10
Dmp/Cnst: 0 1.000 9
Phase/element fractions for phase no. 3
Hist Elm: PXC 1 1 nc
Fraction: 38.133 11
Dmp/Cnst: 0 1.000 10
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:46 2011 Page 4
Histogram scale factors:
Hist/Typ: 1 PXC pn
Scale : 0.95523 0
Dmp/Cnst: 0 0.000 0
Absorption coefficients for powder data:
Hist/Typ: 1 PXC 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 Lam 1 Lam 2 Polariz. pn Cnstr cn type Zero pn Cnstr cn Kratio pn Cnstr cn Damp
1 PXC 1.7889600 1.7928500 0.50000 0 0.000 0 0 0.000 0 0.000 0 0.5000 0 0.000 0 0
Extinction coefficients for phase no. 1:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Extinction coefficients for phase no. 2:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Extinction coefficients for phase no. 3:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 1:
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:46 2011 Page 5
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 2:
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 3:
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 1 histogram no. 1:
Axis : 1 pn
Dir./typ: 0.0 2.0 1.0 0
PO ratio: 1.0322 12
Dmp/Cnst: 0 1.000 11
PO frac.: 1.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 2 histogram no. 1:
Axis : 1 pn
Dir./typ: 1.0 1.0 0.0 0
PO ratio: 0.9364 13
Dmp/Cnst: 0 1.000 12
PO frac.: 1.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 3 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
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:46 2011 Page 6
Profile coeff. for function type 4, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn GP pn LX pn ptec pn trns pn shft pn
Value : 2.000E+00 0-2.000E+00 0 1.036E+02 0 0.000E+00 0 1.207E+01 0 0.000E+00 0 0.000E+00 0 1.747E+01 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. : sfec pn S/L pn H/L pn eta pn S1 pn S2 pn S3 pn S4 pn
Value : 0.000E+00 0 5.000E-04 0 5.000E-04 0 0.000E+00 0 0.000E+00 0 5.049E-01 0 0.000E+00 0-2.411E-01 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. : S5 pn S6 pn S7 pn S8 pn S9 pn
Value :-3.408E-02 0-1.273E-01 0-8.214E-02 0 1.041E-01 0 2.302E-01 0
Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
Profile coeff. for function type 2, phase no. 2 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn LX pn LY pn trns pn asym pn shft pn
Value : 2.000E+00 0-2.000E+00 0 1.161E+02 0 8.825E-01 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 1.850E+01 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. : GP pn stec pn ptec pn sfec pn L11 pn L22 pn L33 pn L12 pn
Value : 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 2.014E-02 0 0.000E+00 0 4.535E-02 0-8.464E+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. : L13 pn L23 pn
Value :-4.954E-02 0-6.352E+00 0
Constr. : 0.000 0 0.000 0
Profile coeff. for function type 2, phase no. 3 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn LX pn LY pn trns pn asym pn shft pn
Value : 2.000E+00 0-2.000E+00 0 7.228E+01 0 3.833E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 1.148E+01 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. : GP pn stec pn ptec pn sfec pn L11 pn L22 pn L33 pn L12 pn
Value : 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 3.172E-01 0 0.000E+00 0-1.430E-01 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. : L13 pn L23 pn
Value :-3.592E+00 0 0.000E+00 0
Constr. : 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
Linear interpolation
Param. : 1 pn 2 pn 3 pn 4 pn 5 pn 6 pn
Coeff. : 0.66746E+03 0 0.67993E+03 0 0.68209E+03 0 0.70352E+03 0 0.71614E+03 0 0.71508E+03 0
Param. : 7 pn 8 pn 9 pn 10 pn 11 pn 12 pn
Coeff. : 0.71566E+03 0 0.73300E+03 0 0.75505E+03 0 0.71983E+03 0 0.75898E+03 0 0.73123E+03 0
Param. : 13 pn 14 pn 15 pn 16 pn 17 pn 18 pn
Coeff. : 0.72263E+03 0 0.72438E+03 0 0.71685E+03 0 0.71348E+03 0 0.69773E+03 0 0.70172E+03 0
Param. : 19 pn 20 pn 21 pn 22 pn 23 pn 24 pn
Coeff. : 0.69767E+03 0 0.71381E+03 0 0.69640E+03 0 0.70047E+03 0 0.68770E+03 0 0.70453E+03 0
Param. : 25 pn 26 pn 27 pn 28 pn 29 pn 30 pn
Coeff. : 0.68107E+03 0 0.70320E+03 0 0.70745E+03 0 0.71038E+03 0 0.67749E+03 0 0.68538E+03 0
Param. : 31 pn 32 pn 33 pn 34 pn 35 pn 36 pn
Coeff. : 0.67834E+03 0 0.68417E+03 0 0.66762E+03 0 0.67216E+03 0 0.66730E+03 0 0.70961E+03 0
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:46 2011 Page 7
The constraint matrix has 19 terms
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:46 2011 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 PXC 1 3991 5030.7 0.0395 0.0313 0.0389 0.0337 0.0000 0.0000 0 1.552 0.895
Powder totals 3991 5030.7 0.0395 0.0313 0.0389 0.0337 0.0000 0.0000 0 1.552
No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
Cycle 126 There were 3991 observations.
Total before-cycle CHI**2 (offset/sig) = 5.0307E+03 ( 1.1827E+01)
Reduced CHI**2 = 1.265 for 15 variables
Reflection data statistics
Histogram 1 Type PXC Nobs = 90 R(F**2) = 0.0412
After matrix normalization and Marquardt modification:
Full matrix recip. condition value & -log10 = 0.2759E-01 1.56
The value of the determinant is 6.2223*10.0**( -3)
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: 320.394, density: 6.572gm/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
ZN ( 1) Values : 1.003 0.333300 0.666700 0.000000 0.828
Sigmas : 0.095
Shft/esd: -0.22
Zn moved 0.00A sum(shift/e.s.d)**2 : 0.05
O ( 2) Values : 0.971 0.333300 0.666700 0.383000 -1.288
Sigmas : 0.272
Shft/esd: -0.02
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 2 : 0.05
Calculated unit cell formula weight: 162.171, density: 5.680gm/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
FE ( 1) Values : 1.000 0.000000 0.000000 0.000000 1.786
Sigmas : 0.166
Shft/esd: -0.06
Fe moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 3 : 0.00
Calculated unit cell formula weight: 111.646, density: 7.884gm/cm**3
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:47 2011 Page 9
Phase/element fractions for phase no. 1
Hist Elem: 1 1 PXC
Fraction : 81.7149
Sigmas : 0.283123
Shift/esd: 0.21
Wt. Frac.: 0.61985
Sigmas : 0.816423E-03
Phase/element fractions for phase no. 2
Hist Elem: 1 1 PXC
Fraction : 72.7820
Sigmas : 0.672377
Shift/esd: -0.16
Wt. Frac.: 0.27945
Sigmas : 0.186018E-02
Phase/element fractions for phase no. 3
Hist Elem: 1 1 PXC
Fraction : 38.0969
Sigmas : 0.776923
Shift/esd: -0.05
Wt. Frac.: 0.10070
Sigmas : 0.184683E-02
Phase/element fraction sum(shift/error)**2 : 0.07
Lattice parameters for powder data:
Phase 1
a b c alpha beta gamma volume
Value : 4.679224 3.421884 5.125341 90.000 99.460 90.000 80.950
Sigmas : 0.000221 0.000158 0.000249 0.000 0.003 0.000 0.003
Recprocal metric tensor shift factor = 100%
Phase 2
a b c alpha beta gamma volume
Value : 3.245154 3.245154 5.198875 90.000 90.000 120.000 47.414
Sigmas : 0.000056 0.000056 0.000171 0.000 0.000 0.000 0.002
Recprocal metric tensor shift factor = 100%
Phase 3
a b c alpha beta gamma volume
Value : 2.865015 2.865015 2.865015 90.000 90.000 90.000 23.517
Sigmas : 0.000051 0.000051 0.000051 0.000 0.000 0.000 0.001
Recprocal metric tensor shift factor = 100%
Recprocal metric tensor sum(shift/error)**2 : 15.55
Preferred orientation coeffs. for phase no. 1 axis no. 1:
Histogram: 1 PXC
Ratio : 1.03
Sigmas : 0.582E-02
Shift/esd: 0.12
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation coeffs. for phase no. 2 axis no. 1:
Histogram: 1 PXC
Ratio : 0.936
Sigmas : 0.564E-02
Shift/esd: -0.01
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation sum(shift/error)**2 : 0.01
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:47 2011 Page 10
CPU times for matrix build 0.47 sec; matrix inversion 0.00 sec
Final variable sum((shift/esd)**2) for cycle 126: 15.36 Time: 0.47 sec
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:47 2011 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 PXC 1 3991 5019.7 0.0394 0.0312 0.0390 0.0337 0.0000 0.0000 0 1.555 0.895
Powder totals 3991 5019.7 0.0394 0.0312 0.0390 0.0337 0.0000 0.0000 0 1.555
No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
Cycle 127 There were 3991 observations.
Total before-cycle CHI**2 (offset/sig) = 5.0197E+03 ( 1.1704E+01)
Reduced CHI**2 = 1.263 for 15 variables
Reflection data statistics
Histogram 1 Type PXC Nobs = 90 R(F**2) = 0.0411
After matrix normalization and Marquardt modification:
Full matrix recip. condition value & -log10 = 0.2780E-01 1.56
The value of the determinant is 6.4911*10.0**( -3)
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: 320.394, density: 6.572gm/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
ZN ( 1) Values : 1.003 0.333300 0.666700 0.000000 0.827
Sigmas : 0.095
Shft/esd: -0.01
Zn moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 0.971 0.333300 0.666700 0.383000 -1.288
Sigmas : 0.272
Shft/esd: 0.00
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 2 : 0.00
Calculated unit cell formula weight: 162.171, density: 5.680gm/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
FE ( 1) Values : 1.000 0.000000 0.000000 0.000000 1.785
Sigmas : 0.165
Shft/esd: -0.01
Fe moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 3 : 0.00
Calculated unit cell formula weight: 111.646, density: 7.883gm/cm**3
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:47 2011 Page 12
Phase/element fractions for phase no. 1
Hist Elem: 1 1 PXC
Fraction : 81.7183
Sigmas : 0.282987
Shift/esd: 0.01
Wt. Frac.: 0.61988
Sigmas : 0.815971E-03
Phase/element fractions for phase no. 2
Hist Elem: 1 1 PXC
Fraction : 72.7772
Sigmas : 0.670117
Shift/esd: -0.01
Wt. Frac.: 0.27943
Sigmas : 0.185398E-02
Phase/element fractions for phase no. 3
Hist Elem: 1 1 PXC
Fraction : 38.0929
Sigmas : 0.773969
Shift/esd: -0.01
Wt. Frac.: 0.10069
Sigmas : 0.183983E-02
Phase/element fraction sum(shift/error)**2 : 0.00
Lattice parameters for powder data:
Phase 1
a b c alpha beta gamma volume
Value : 4.679241 3.421880 5.125319 90.000 99.460 90.000 80.950
Sigmas : 0.000220 0.000156 0.000245 0.000 0.003 0.000 0.003
Recprocal metric tensor shift factor = 100%
Phase 2
a b c alpha beta gamma volume
Value : 3.245154 3.245154 5.198873 90.000 90.000 120.000 47.414
Sigmas : 0.000056 0.000056 0.000171 0.000 0.000 0.000 0.002
Recprocal metric tensor shift factor = 100%
Phase 3
a b c alpha beta gamma volume
Value : 2.865015 2.865015 2.865015 90.000 90.000 90.000 23.517
Sigmas : 0.000051 0.000051 0.000051 0.000 0.000 0.000 0.001
Recprocal metric tensor shift factor = 100%
Recprocal metric tensor sum(shift/error)**2 : 0.01
Preferred orientation coeffs. for phase no. 1 axis no. 1:
Histogram: 1 PXC
Ratio : 1.03
Sigmas : 0.579E-02
Shift/esd: 0.03
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation coeffs. for phase no. 2 axis no. 1:
Histogram: 1 PXC
Ratio : 0.936
Sigmas : 0.563E-02
Shift/esd: 0.00
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation sum(shift/error)**2 : 0.00
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:47 2011 Page 13
CPU times for matrix build 0.44 sec; matrix inversion 0.00 sec
Final variable sum((shift/esd)**2) for cycle 127: 0.02 Time: 0.44 sec
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:47 2011 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 PXC 1 3991 5019.7 0.0394 0.0312 0.0390 0.0337 0.0000 0.0000 0 1.555 0.895
Powder totals 3991 5019.7 0.0394 0.0312 0.0390 0.0337 0.0000 0.0000 0 1.555
No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
Cycle 128 There were 3991 observations.
Total before-cycle CHI**2 (offset/sig) = 5.0197E+03 ( 1.1704E+01)
Reduced CHI**2 = 1.262 for 15 variables
Reflection data statistics
Histogram 1 Type PXC Nobs = 90 R(F**2) = 0.0411
After matrix normalization and Marquardt modification:
Full matrix recip. condition value & -log10 = 0.2780E-01 1.56
The value of the determinant is 6.4878*10.0**( -3)
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: 320.394, density: 6.572gm/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
ZN ( 1) Values : 1.003 0.333300 0.666700 0.000000 0.827
Sigmas : 0.095
Shft/esd: 0.00
Zn moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 0.971 0.333300 0.666700 0.383000 -1.288
Sigmas : 0.272
Shft/esd: 0.00
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 2 : 0.00
Calculated unit cell formula weight: 162.171, density: 5.680gm/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
FE ( 1) Values : 1.000 0.000000 0.000000 0.000000 1.785
Sigmas : 0.165
Shft/esd: 0.00
Fe moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 3 : 0.00
Calculated unit cell formula weight: 111.646, density: 7.883gm/cm**3
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:48 2011 Page 15
Phase/element fractions for phase no. 1
Hist Elem: 1 1 PXC
Fraction : 81.7185
Sigmas : 0.282991
Shift/esd: 0.00
Wt. Frac.: 0.61988
Sigmas : 0.815982E-03
Phase/element fractions for phase no. 2
Hist Elem: 1 1 PXC
Fraction : 72.7772
Sigmas : 0.670051
Shift/esd: 0.00
Wt. Frac.: 0.27943
Sigmas : 0.185379E-02
Phase/element fractions for phase no. 3
Hist Elem: 1 1 PXC
Fraction : 38.0930
Sigmas : 0.773809
Shift/esd: 0.00
Wt. Frac.: 0.10069
Sigmas : 0.183945E-02
Phase/element fraction sum(shift/error)**2 : 0.00
Lattice parameters for powder data:
Phase 1
a b c alpha beta gamma volume
Value : 4.679240 3.421879 5.125321 90.000 99.460 90.000 80.950
Sigmas : 0.000220 0.000156 0.000246 0.000 0.003 0.000 0.003
Recprocal metric tensor shift factor = 100%
Phase 2
a b c alpha beta gamma volume
Value : 3.245154 3.245154 5.198872 90.000 90.000 120.000 47.414
Sigmas : 0.000056 0.000056 0.000171 0.000 0.000 0.000 0.002
Recprocal metric tensor shift factor = 100%
Phase 3
a b c alpha beta gamma volume
Value : 2.865015 2.865015 2.865015 90.000 90.000 90.000 23.517
Sigmas : 0.000051 0.000051 0.000051 0.000 0.000 0.000 0.001
Recprocal metric tensor shift factor = 100%
Recprocal metric tensor sum(shift/error)**2 : 0.00
Preferred orientation coeffs. for phase no. 1 axis no. 1:
Histogram: 1 PXC
Ratio : 1.03
Sigmas : 0.579E-02
Shift/esd: 0.00
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation coeffs. for phase no. 2 axis no. 1:
Histogram: 1 PXC
Ratio : 0.936
Sigmas : 0.563E-02
Shift/esd: 0.00
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation sum(shift/error)**2 : 0.00
1GSAS S-1 GENLES Version Win32 Oct 01 13:42:48 2011 Page 16
CPU times for matrix build 0.42 sec; matrix inversion 0.02 sec
Final variable sum((shift/esd)**2) for cycle 128: 0.00 Time: 0.44 sec
Convergence was achieved
1GSAS S-1 Version Dec 09 22:33:41 2011 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 Wed Sep 07 19:37:12 2005 |
|----------------------------------------------------|
|---------------------------------------------------------------|
| 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: GSAS.EXP
The last history record is :
HSTRY151 GENLES Win32 Oct 01 13:42:47 2011 Sdsq= 0.502E+04 S/E= 0.106E-03
Maximum number of cycles is 3
I/SigI cut-off is 1.00
Structure factors will be extracted from histogram 1
using extraction method codes 0 0 0 0 0 0 0 0 0
The atomic and magnetic scattering factors for 4 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
CU 0.772 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910
<j0> Mag. ff : 0.0909 34.9840 0.4088 11.4430 0.5128 3.8250 0.0000 0.0000 -0.0124
<j2> Mag. ff : 1.9182 14.4900 1.3329 4.7300 0.3842 1.6390 0.0000 0.0000 0.0035 2.000
O 0.581 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
ZN 0.568 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041
FE 0.945 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369
<j0> Mag. ff : 0.0706 35.0080 0.3589 15.3580 0.5819 5.5610 0.0000 0.0000 -0.0114
<j2> Mag. ff : 1.9405 18.4730 1.9566 6.3230 0.5166 2.1610 0.0000 0.0000 0.0036 2.000
Atom type CrKa FeKa CuKa MoKa AgKa TiKa CoKa TaKa WKa AuKa
CU f' -0.734 -1.070 -1.965 0.320 0.324 -0.443 -1.279 0.065 0.058 0.030
f" 1.193 0.886 0.589 1.265 0.826 1.643 0.770 0.133 0.124 0.092
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
ZN f' -0.617 -0.913 -1.549 0.284 0.324 -0.352 -1.084 0.072 0.065 0.034
f" 1.371 1.019 0.678 1.430 0.938 1.886 0.886 0.153 0.143 0.106
FE f' -1.294 -2.055 -1.134 0.346 0.289 -0.890 -3.331 0.044 0.039 0.017
f" 0.762 0.565 3.197 0.844 0.545 1.052 0.490 0.084 0.079 0.058
1GSAS S-1 GENLES Version Win32 Dec 09 22:33:41 2011 Page 2
Space group C 1 2/c 1
The lattice is centric C-centered monoclinic Laue symmetry 2/m
Multiplicity of a general site is 8
The unique axis is b
The symmetry of the point 0,0,0 contains 1bar
The equivalent positions are:
( 1) X Y Z ( 2) -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
CU 1 Cu 4 -1 1.0000 0 0.2500 0 0.2500 0 0.0000 0 1.3 0
O 2 O 4 2(010) 1.0346 0 0.0000 0-0.5840 0 0.2500 0 2.9 0
Space group P 63 m c
The lattice is acentric primitive hexagonal Laue symmetry 6/mmm
Multiplicity of a general site is 12
The location of the origin is arbitrary in z
The equivalent positions are:
( 1) X Y Z ( 2) X-Y X 1/2+Z ( 3) -Y X-Y Z
( 4) -X -Y 1/2+Z ( 5) Y-X -X Z ( 6) Y Y-X 1/2+Z
( 7) Y-X Y Z ( 8) -X Y-X 1/2+Z ( 9) -Y -X Z
(10) X-Y -Y 1/2+Z (11) X X-Y Z (12) Y X 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
ZN 1 Zn 2 3M(100) 1.0027 0 0.3333 0 0.6667 0 0.0000 0 0.8 1
O 2 O 2 3M(100) 0.9706 0 0.3333 0 0.6667 0 0.3830 0-1.3 2
Space group I m -3 m
The lattice is centric I-centered cubic Laue symmetry m3m
Multiplicity of a general site is 96
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
1GSAS S-1 GENLES Version Win32 Dec 09 22:33:41 2011 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
FE 1 Fe 2 M3M 0.9996 0 0.0000 0 0.0000 0 0.0000 0 1.8 3
Lattice parameters for phase 1 are:
a b c alpha beta gamma
4.679240 3.421879 5.125321 90.0000 99.4599 90.0000
These cell parameters will be refined
Reciprocal metric tensor elements: damp= 0
Element : g11 pn g22 pn g33 pn 2*g12 pn 2*g13 pn 2*g23 pn
Value : 4.69399E-02 4 8.54025E-02 5 3.91247E-02 6 -1.81881E-09 0 1.40869E-02 7 -1.66051E-09 0
Constr. : 1.000 1 1.000 2 1.000 3 0.000 0 1.000 4 0.000 0
Lattice parameters for phase 2 are:
a b c alpha beta gamma
3.245154 3.245154 5.198872 90.0000 90.0000 120.0000
These cell parameters will be refined
Reciprocal metric tensor elements: damp= 0
Element : g11 pn g22 pn g33 pn 2*g12 pn 2*g13 pn 2*g23 pn
Value : 1.26610E-01 8 1.26610E-01 9 3.69983E-02 A 1.26610E-01 B -2.88492E-09 0 -2.88492E-09 0
Constr. : 1.000 5 1.000 5 1.000 6 1.000 5 0.000 0 0.000 0
Lattice parameters for phase 3 are:
a b c alpha beta gamma
2.865015 2.865015 2.865015 90.0000 90.0000 90.0000
These cell parameters will be refined
Reciprocal metric tensor elements: damp= 0
Element : g11 pn g22 pn g33 pn 2*g12 pn 2*g13 pn 2*g23 pn
Value : 1.21828E-01 C 1.21828E-01 D 1.21828E-01 E -2.96479E-09 0 -2.96479E-09 0 -2.96479E-09 0
Constr. : 1.000 7 1.000 7 1.000 7 0.000 0 0.000 0 0.000 0
Phase/element fractions for phase no. 1
Hist Elm: PXC 1 1 nc
Fraction: 81.719 F
Dmp/Cnst: 0 1.000 8
Phase/element fractions for phase no. 2
Hist Elm: PXC 1 1 nc
Fraction: 72.777 10
Dmp/Cnst: 0 1.000 9
Phase/element fractions for phase no. 3
Hist Elm: PXC 1 1 nc
Fraction: 38.093 11
Dmp/Cnst: 0 1.000 10
1GSAS S-1 GENLES Version Win32 Dec 09 22:33:41 2011 Page 4
Histogram scale factors:
Hist/Typ: 1 PXC pn
Scale : 0.95523 0
Dmp/Cnst: 0 0.000 0
Absorption coefficients for powder data:
Hist/Typ: 1 PXC 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 Lam 1 Lam 2 Polariz. pn Cnstr cn type Zero pn Cnstr cn Kratio pn Cnstr cn Damp
1 PXC 1.7889600 1.7928500 0.50000 0 0.000 0 0 0.000 0 0.000 0 0.5000 0 0.000 0 0
Extinction coefficients for phase no. 1:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Extinction coefficients for phase no. 2:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Extinction coefficients for phase no. 3:
Hist/Typ: 1 PXC pn
Extinct.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 1:
1GSAS S-1 GENLES Version Win32 Dec 09 22:33:41 2011 Page 5
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 2:
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Radiation damage coefficients for phase no. 3:
Hist/Typ: 1 PXC pn
Rad.dam.: 0.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 1 histogram no. 1:
Axis : 1 pn
Dir./typ: 0.0 2.0 1.0 0
PO ratio: 1.0330 12
Dmp/Cnst: 0 1.000 11
PO frac.: 1.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 2 histogram no. 1:
Axis : 1 pn
Dir./typ: 1.0 1.0 0.0 0
PO ratio: 0.9364 13
Dmp/Cnst: 0 1.000 12
PO frac.: 1.0000 0
Dmp/Cnst: 0 0.000 0
Preferred orientation coeffs. for phase no. 3 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
1GSAS S-1 GENLES Version Win32 Dec 09 22:33:41 2011 Page 6
Profile coeff. for function type 4, phase no. 1 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn GP pn LX pn ptec pn trns pn shft pn
Value : 2.000E+00 0-2.000E+00 0 1.036E+02 0 0.000E+00 0 1.207E+01 0 0.000E+00 0 0.000E+00 0 1.747E+01 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. : sfec pn S/L pn H/L pn eta pn S1 pn S2 pn S3 pn S4 pn
Value : 0.000E+00 0 5.000E-04 0 5.000E-04 0 0.000E+00 0 0.000E+00 0 5.049E-01 0 0.000E+00 0-2.411E-01 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. : S5 pn S6 pn S7 pn S8 pn S9 pn
Value :-3.408E-02 0-1.273E-01 0-8.214E-02 0 1.041E-01 0 2.302E-01 0
Constr. : 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
Profile coeff. for function type 2, phase no. 2 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn LX pn LY pn trns pn asym pn shft pn
Value : 2.000E+00 0-2.000E+00 0 1.161E+02 0 8.825E-01 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 1.850E+01 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. : GP pn stec pn ptec pn sfec pn L11 pn L22 pn L33 pn L12 pn
Value : 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 2.014E-02 0 0.000E+00 0 4.535E-02 0-8.464E+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. : L13 pn L23 pn
Value :-4.954E-02 0-6.352E+00 0
Constr. : 0.000 0 0.000 0
Profile coeff. for function type 2, phase no. 3 and histogram no. 1; aniso. axis 0. 0. 1.; damp= 0:
Coeff. : GU pn GV pn GW pn LX pn LY pn trns pn asym pn shft pn
Value : 2.000E+00 0-2.000E+00 0 7.228E+01 0 3.833E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 1.148E+01 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. : GP pn stec pn ptec pn sfec pn L11 pn L22 pn L33 pn L12 pn
Value : 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 0.000E+00 0 3.172E-01 0 0.000E+00 0-1.430E-01 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. : L13 pn L23 pn
Value :-3.592E+00 0 0.000E+00 0
Constr. : 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
Linear interpolation
Param. : 1 pn 2 pn 3 pn 4 pn 5 pn 6 pn
Coeff. : 0.66746E+03 0 0.67993E+03 0 0.68209E+03 0 0.70352E+03 0 0.71614E+03 0 0.71508E+03 0
Param. : 7 pn 8 pn 9 pn 10 pn 11 pn 12 pn
Coeff. : 0.71566E+03 0 0.73300E+03 0 0.75505E+03 0 0.71983E+03 0 0.75898E+03 0 0.73123E+03 0
Param. : 13 pn 14 pn 15 pn 16 pn 17 pn 18 pn
Coeff. : 0.72263E+03 0 0.72438E+03 0 0.71685E+03 0 0.71348E+03 0 0.69773E+03 0 0.70172E+03 0
Param. : 19 pn 20 pn 21 pn 22 pn 23 pn 24 pn
Coeff. : 0.69767E+03 0 0.71381E+03 0 0.69640E+03 0 0.70047E+03 0 0.68770E+03 0 0.70453E+03 0
Param. : 25 pn 26 pn 27 pn 28 pn 29 pn 30 pn
Coeff. : 0.68107E+03 0 0.70320E+03 0 0.70745E+03 0 0.71038E+03 0 0.67749E+03 0 0.68538E+03 0
Param. : 31 pn 32 pn 33 pn 34 pn 35 pn 36 pn
Coeff. : 0.67834E+03 0 0.68417E+03 0 0.66762E+03 0 0.67216E+03 0 0.66730E+03 0 0.70961E+03 0
1GSAS S-1 GENLES Version Win32 Dec 09 22:33:41 2011 Page 7
The constraint matrix has 19 terms
1GSAS S-1 GENLES Version Win32 Dec 09 22:33:41 2011 Page 8
Restraint data statistics:
No restraints used
Powder data statistics Fitted -Bknd Average
Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral
Hstgm 1 PXC 1 3991 5019.7 0.0394 0.0312 0.0390 0.0337 1.555 0.895
Powder totals 3991 5019.7 0.0394 0.0312 0.0390 0.0337 1.555
No serial correlation in fit at 90% confidence for 1.909 < DWd < 2.091
Cycle 129 There were 3991 observations.
Total before-cycle CHI**2 (offset/sig) = 5.0197E+03 ( 1.1704E+01)
Reduced CHI**2 = 1.263 for 15 variables
Reflection data statistics
Histogram 1 Type PXC Nobs= 90 R(F**2) = 0.0411
The value of the determinant is 0.6488*10.0**( -2)
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: 320.394, density: 6.572gm/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
ZN ( 1) Values : 1.003 0.333300 0.666700 0.000000 0.827
Sigmas : 0.095
Shft/esd: 0.00
Zn moved 0.00A sum(shift/e.s.d)**2 : 0.00
O ( 2) Values : 0.971 0.333300 0.666700 0.383000 -1.288
Sigmas : 0.272
Shft/esd: 0.00
O moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 2 : 0.00
Calculated unit cell formula weight: 162.171, density: 5.680gm/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
FE ( 1) Values : 1.000 0.000000 0.000000 0.000000 1.785
Sigmas : 0.165
Shft/esd: 0.00
Fe moved 0.00A sum(shift/e.s.d)**2 : 0.00
Atomic parameter sum(shift/error)**2 for phase 3 : 0.00
Calculated unit cell formula weight: 111.646, density: 7.883gm/cm**3
Phase/element fractions for phase no. 1
Hist Elem: 1 1 PXC
Fraction : 81.7186
Sigmas : 0.282992
Shift/esd: 0.00
Wt. Frac.: 0.61988
Sigmas : 0.815984E-03
1GSAS S-1 GENLES Version Win32 Dec 09 22:33:42 2011 Page 9
Phase/element fractions for phase no. 2
Hist Elem: 1 1 PXC
Fraction : 72.7773
Sigmas : 0.670051
Shift/esd: 0.00
Wt. Frac.: 0.27943
Sigmas : 0.185379E-02
Phase/element fractions for phase no. 3
Hist Elem: 1 1 PXC
Fraction : 38.0931
Sigmas : 0.773815
Shift/esd: 0.00
Wt. Frac.: 0.10069
Sigmas : 0.183946E-02
Phase/element fraction sum(shift/error)**2 : 0.00
Lattice parameters for powder data:
Phase 1
a b c alpha beta gamma volume
Value : 4.679240 3.421879 5.125320 90.000 99.460 90.000 80.950
Sigmas : 0.000220 0.000156 0.000246 0.000 0.003 0.000 0.003
Recprocal metric tensor shift factor = 100%
Phase 2
a b c alpha beta gamma volume
Value : 3.245154 3.245154 5.198873 90.000 90.000 120.000 47.414
Sigmas : 0.000056 0.000056 0.000171 0.000 0.000 0.000 0.002
Recprocal metric tensor shift factor = 100%
Phase 3
a b c alpha beta gamma volume
Value : 2.865015 2.865015 2.865015 90.000 90.000 90.000 23.517
Sigmas : 0.000051 0.000051 0.000051 0.000 0.000 0.000 0.001
Recprocal metric tensor shift factor = 100%
Recprocal metric tensor sum(shift/error)**2 : 0.00
Preferred orientation coeffs. for phase no. 1 axis no. 1:
Histogram: 1 PXC
Ratio : 1.03
Sigmas : 0.579E-02
Shift/esd: 0.00
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation coeffs. for phase no. 2 axis no. 1:
Histogram: 1 PXC
Ratio : 0.936
Sigmas : 0.563E-02
Shift/esd: 0.00
Fraction : 1.00
Sigmas : 0.00
Shift/esd: 0.00
Preferred orientation sum(shift/error)**2 : 0.00
CPU times for matrix build 0.31 sec; matrix inversion 0.00 sec
Final variable sum((shift/esd)**2) for cycle 129: 0.00 Time: 0.31 sec
Convergence was achieved