**** MULTI-RIETVELD ANALYSIS PROGRAM LH-RIET 7.

200
A New refinement
NUMBER OF PHASES =
1
NUMBER OF HISTOGRAMS =
1
NUMBER OF PARAMETER LIMITS =
0
NUMBER OF BOND RESTRAINTS =
0
*** HISTOGRAM 1 ***
FOR X-RAY DATA
NEWTON-RAPHSON ALGORITHM
BACKGROUND TO BE REFINED (MAX 6 PARAMETERS)
- POLYNOMIAL BACKGROUND
THE PSEDUO-VOIGT PROFILE FUNCTION WAS SELECTED
- USING THE HOWARD, SUM OF 5 PEAKS, ASYMMETRY
WAVELENGTHS = 1.54051 1.54433
ALPHA2:ALPHA1 RATIO =
0.5000
BASE OF PEAK = 2.0*HW*
7.00
MONOCHROMATOR CORRECTION = 1.0000
ABSORPTION CORRECTION FOR CYLINDER SAMPLE
USING ALGORITHM OF SABINE(1996)/DWIGGINS(1972) WITH mu
=
0.0000
NO ILLUMINATION CORRECTION
PREFERRED ORIENTATION USING MARCH MODEL - NO SUMMING
OF EQUIVALENTS
HISTOGRAM WEIGHTING = 1.0000
NO OTHER GEOMETRY CORRECTIONS APPLIED
GENERATE OFF-LINE PLOT
- ILL PLOT FILE OF OBS AND CALC DATA
OUTPUT STRUCTURE FACTORS
OUTPUT CORRELATION MATRIX
GENERATE NEW INPUT FILE
NUMBER OF CYCLES =
30
RELAXATION FACTORS:
FOR COORDINATES, ISOTROPIC B, SITE OCCUPANCY = 0.90
FOR ANISOTROPIC TEMPERATURE FACTORS = 0.90
FOR SCALE, ZERO, B OVERALL, UNIT CELL, PREFERRED ORIENTATION
BACKGROUND = 0.90
FOR PEAK WIDTH, ASYMMETRY, SHAPE PARAMETERS = 0.90
EPS-VALUE = 0.100
NUMBER OF PARAMETERS VARIED =

GLOBAL PARAMETERS AND CODEWORDS:

ZEROPOINT( 1) =
0.00
0.00
HISTOGRAM READ IN AS (2THETA, INTENSITY, W(INTENSITY)

HISTOGRAM 1 FROM
0.040000 DEGREES

10.030000 TO

80.000000 IN STEPS OF

BACKGROUND PARAMETERS AND CODEWORDS( 1)

0.000001
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
****** PHASE
A new phase

1 *******

PHASE IS CALCULATED USING LE BAIL EXTRACTION

NUMBER OF FORMULA PER UNIT CELL =
4
NUMBER OF ATOMS =
0
PREFERRED ORIENTATION VECTOR( 1) =
0.0000 0.0000
THE SPACE GROUP IS P 21 3
***** PHASE INFORMATION *****
OVERALL SCALE FACTOR =0.100000E-01
OVERALL TEMP. FACTOR =
0.00000
DIRECT CELL PARAMETERS =
7.3700
7.3700
90.0000 90.0000

7.3700

1.0000

90.0000

*** HISTOGRAM 1 ***

HISTOGRAM SCALE FACTOR = 1.00000
0.00
PREFERRED ORIENTATION PARAMETER =
1.0000
ABSORPTION R =
0.0000
ASYMMETRY PARAMETERS = 0.020000 0.000000
GAUSSIAN HALF-WIDTH PARAMETERS =
0.0100
-0.0050
0.0200
ANISOTROPIC PARAMETER =
0.000000
PSEUDO-VOIGT PEAK SHAPE =
0.2000 + 0.00000 * TWOTH + 0.000000 * TWOTHSQ
EXTINCTION PARAMETER =
0.000000
The Laue symmetry is: M3
***** PHASE INFORMATION CODEWORDS *****
OVERALL SCALE FACTOR =
0.00
OVERALL TEMP. FACTOR =
0.00
CELL CONSTANTS =
0.00
0.00
0.00
0.00
0.00
*** HISTROGRAM 1 CODEWORDS ***
PREFERRED ORIENTATION PARAMETER =
0.00
ABSORPTION R/Po PARAMETER =
0.00
ASYMMETRY PARAMETERS =
0.00
0.00
GAUSSIAN COMPONENT =
0.00
0.00
0.00

0.00

ANISOTROPIC =
0.00
LORENZTIAN COMPONENTS =
0.00
0.00
0.00
EXTINCTION =
0.00
LAUE SYMMETRY M3
WILL BE USED TO GENERATE INDICES
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER=

PHASE 1: A new phase

NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
DZ
ATOM
B33
B23

X
SZ
B11
DB33
B12
DB23

DX
B

DB
DB11
SB33
DB12
SB23

SX

Y
SB
SB11
SB12

DY
DN
B22

SY
SN
DB22

B13

DB13

SB13

SB22

+----------------------------------------------------+
|
Phase: 1
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.100000E-01
0.000000
0.000000
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
90.000008
0.000008
0.000000
90.000008
0.000008
0.000000
90.000008
0.000008
0.000000
RECIPROCAL CELL
= 0.136
0.136
0.136 90.000 90.000
90.000
CELL VOLUME
= 400.315613
0.000000
SCALE * VOLUME
=
4.003156
0.000000
MOLECULAR WEIGHT
=
0.000
DENSITY
=
0.000
NOTE: CHECK Z VALUE or N's- DENSITY NOT PHYSICAL
ABSOLUTE PHASE VALUES:
INC = NEUTRONS ON SAMPLE/CM^2 ( in cm^-2)
MASS = MASS OF PHASE IN BEAM (in g)
ls/R = RATIO OF DETECTOR HEIGHT TO SAMPLE-DETECTOR
Then:
INC*MASS*ls/R =
0.000000
+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+

SCALE FACTOR
ZEROPOINT

= 1.0000
=
0.00000

BACKGROUND PARAMETER B 0
0.000000
PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

0.00000
0.00000

0.00000
0.00000

0.100000E-05

0.000000

=
=
=

1.00000
0.00000
0.00000
0.00000
0.02000
0.00000
0.00000
0.00000
0.010000

0.00000
0.00000
0.00000
0.00000
0.000000

HALFWIDTH PARAMETERS U
=
0.000000
V
=
-0.005000
0.000000
W
=
0.020000
0.000000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
=
0.200000 0.000000
PEAK SHAPE PARAMETER Gam1
=
0.000000 0.000000
PEAK SHAPE PARAMETER Gam2
=
0.000000 0.000000
EXTINCTION PARAMETER
=
0.000000 0.000000

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000

+-----------------------------------------------------------------------+
| Hist |
Rp
|
Rwp |
Rexp |Durbin Unwght| Durbin Wght |
N-P |
+-----------------------------------------------------------------------+
|
1 | 97.89 | 99.38 | 23.93 |
0.125 |
0.110 |
1750 |
+-----------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ |
GOF
|
CONDITION |
+-----------------------------------------------------------------------+
| 0.1039E+06| 0.1061E+06| 0.2241E+04| 0.3055E+05| 0.1724E+02|
0.0000E+00 |
+-----------------------------------------------------------------------+
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER=

PHASE 1: A new phase

NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
DZ
ATOM
B33
B23

X
SZ
B11
DB33
B12
DB23

DX
B

DB
DB11
SB33
DB12
SB23

SX

Y
SB
SB11

SY
SN
DB22

B13

DB13

SB13

DY
DN
B22

SB12

SB22

+----------------------------------------------------+
|
Phase: 1
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.100000E-01
0.000000
0.000000
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
RECIPROCAL CELL
= 0.136
0.136
0.136 90.000 90.000
90.000
CELL VOLUME
= 400.315613
0.000000
SCALE * VOLUME
=
4.003156
0.000000
MOLECULAR WEIGHT
=
0.000
DENSITY
=
0.000
NOTE: CHECK Z VALUE or N's- DENSITY NOT PHYSICAL
ABSOLUTE PHASE VALUES:
INC = NEUTRONS ON SAMPLE/CM^2 ( in cm^-2)
MASS = MASS OF PHASE IN BEAM (in g)
ls/R = RATIO OF DETECTOR HEIGHT TO SAMPLE-DETECTOR
Then:
INC*MASS*ls/R =
0.000000
+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
0.00000
0.00000
0.00000
BACKGROUND PARAMETER B 0
0.000000
PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

0.100000E-05

=
=
=

1.00000
0.00000
0.02000
0.00000

0.00000
0.00000
0.00000
0.00000

0.000000
0.00000
0.00000
0.00000
0.00000

HALFWIDTH PARAMETERS U
=
0.010000
0.000000
V
=
-0.005000
0.000000
W
=
0.020000
0.000000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
=
0.200000 0.000000
PEAK SHAPE PARAMETER Gam1
=
0.000000 0.000000
PEAK SHAPE PARAMETER Gam2
=
0.000000 0.000000
EXTINCTION PARAMETER
=
0.000000 0.000000

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000

+-----------------------------------------------------------------------+
| Hist |
Rp
|
Rwp |
Rexp |Durbin Unwght| Durbin Wght |
N-P |
+-----------------------------------------------------------------------+
|
1 | 130.02 | 157.69 | 23.93 |
0.161 |
0.156 |
1750 |
+-----------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ |
GOF
|
CONDITION |
+-----------------------------------------------------------------------+
| 0.1380E+06| 0.1061E+06| 0.6966E+05| 0.3055E+05| 0.4341E+02|
0.0000E+00 |
+-----------------------------------------------------------------------+
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER=

PHASE 1: A new phase

NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
DZ
ATOM
B33
B23

X
SZ
B11
DB33
B12
DB23

DX
B

DB
DB11
SB33
DB12
SB23

SX

Y
SB
SB11
SB12

DY
DN
B22

SY
SN
DB22

B13

DB13

SB13

SB22

+----------------------------------------------------+
|
Phase: 1
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.100000E-01
0.000000
0.000000
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
RECIPROCAL CELL
= 0.136
0.136
0.136 90.000 90.000
90.000
CELL VOLUME
= 400.315613
0.000000
SCALE * VOLUME
=
4.003156
0.000000
MOLECULAR WEIGHT
=
0.000
DENSITY
=
0.000
NOTE: CHECK Z VALUE or N's- DENSITY NOT PHYSICAL
ABSOLUTE PHASE VALUES:
INC = NEUTRONS ON SAMPLE/CM^2 ( in cm^-2)
MASS = MASS OF PHASE IN BEAM (in g)
ls/R = RATIO OF DETECTOR HEIGHT TO SAMPLE-DETECTOR
Then:
INC*MASS*ls/R =
0.000000
+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
0.00000
0.00000
0.00000
BACKGROUND PARAMETER B 0
0.000000
PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

0.100000E-05

0.000000

=
=
=

1.00000
0.00000
0.00000
0.00000
0.02000
0.00000
0.00000
0.00000
0.010000

0.00000
0.00000
0.00000
0.00000
0.000000

HALFWIDTH PARAMETERS U
=
0.000000
V
=
-0.005000
0.000000
W
=
0.020000
0.000000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
=
0.200000 0.000000

0.000000
0.000000
0.000000
0.000000

PEAK SHAPE PARAMETER

PEAK SHAPE PARAMETER
EXTINCTION PARAMETER

Gam1
Gam2

=
=
=

0.000000
0.000000
0.000000

0.000000
0.000000
0.000000

0.000000
0.000000
0.000000

+-----------------------------------------------------------------------+
| Hist |
Rp
|
Rwp |
Rexp |Durbin Unwght| Durbin Wght |
N-P |
+-----------------------------------------------------------------------+
|
1 | 135.35 | 168.82 | 23.93 |
0.161 |
0.158 |
1750 |
+-----------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ |
GOF
|
CONDITION |
+-----------------------------------------------------------------------+
| 0.1436E+06| 0.1061E+06| 0.7640E+05| 0.3055E+05| 0.4975E+02|
0.0000E+00 |
+-----------------------------------------------------------------------+
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER=

PHASE 1: A new phase

NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
DZ
ATOM
B33
B23

X
SZ
B11
DB33
B12
DB23

DX
B

DB
DB11
SB33
DB12
SB23

SX

Y
SB
SB11
SB12

DY
DN
B22

SY
SN
DB22

B13

DB13

SB13

+----------------------------------------------------+
|
Phase: 1
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.100000E-01
0.000000
0.000000
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000

SB22

90.000008
0.000000
90.000008
0.000000
90.000008
0.000000
0.136
0.136
0.136

0.000000
0.000000
0.000000
90.000 90.000

RECIPROCAL CELL
=
90.000
CELL VOLUME
= 400.315613
0.000000
SCALE * VOLUME
=
4.003156
0.000000
MOLECULAR WEIGHT
=
0.000
DENSITY
=
0.000
NOTE: CHECK Z VALUE or N's- DENSITY NOT PHYSICAL
ABSOLUTE PHASE VALUES:
INC = NEUTRONS ON SAMPLE/CM^2 ( in cm^-2)
MASS = MASS OF PHASE IN BEAM (in g)
ls/R = RATIO OF DETECTOR HEIGHT TO SAMPLE-DETECTOR
Then:
INC*MASS*ls/R =
0.000000

+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
0.00000
0.00000
0.00000
BACKGROUND PARAMETER B 0
0.000000
PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

0.100000E-05

0.000000

=
=
=

1.00000
0.00000
0.00000
0.00000
0.02000
0.00000
0.00000
0.00000
0.010000

0.00000
0.00000
0.00000
0.00000
0.000000

HALFWIDTH PARAMETERS U
=
0.000000
V
=
-0.005000
0.000000
W
=
0.020000
0.000000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
=
0.200000 0.000000
PEAK SHAPE PARAMETER Gam1
=
0.000000 0.000000
PEAK SHAPE PARAMETER Gam2
=
0.000000 0.000000
EXTINCTION PARAMETER
=
0.000000 0.000000

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000

+-----------------------------------------------------------------------+
| Hist |
Rp
|
Rwp |
Rexp |Durbin Unwght| Durbin Wght |
N-P |

+-----------------------------------------------------------------------+
|
1 | 135.87 | 170.03 | 23.93 |
0.161 |
0.158 |
1750 |
+-----------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ |
GOF
|
CONDITION |
+-----------------------------------------------------------------------+
| 0.1442E+06| 0.1061E+06| 0.7708E+05| 0.3055E+05| 0.5047E+02|
0.0000E+00 |
+-----------------------------------------------------------------------+
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER=

PHASE 1: A new phase

NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
DZ
ATOM
B33
B23

X
SZ
B11
DB33
B12
DB23

DX
B

DB
DB11
SB33
DB12
SB23

SX

Y
SB
SB11
SB12

DY
DN
B22

SY
SN
DB22

B13

DB13

SB13

SB22

+----------------------------------------------------+
|
Phase: 1
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.100000E-01
0.000000
0.000000
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
RECIPROCAL CELL
= 0.136
0.136
0.136 90.000 90.000
90.000
CELL VOLUME
= 400.315613
0.000000
SCALE * VOLUME
=
4.003156
0.000000
MOLECULAR WEIGHT
=
0.000
DENSITY
=
0.000

NOTE: CHECK Z VALUE or N's- DENSITY NOT PHYSICAL

ABSOLUTE PHASE VALUES:
INC = NEUTRONS ON SAMPLE/CM^2 ( in cm^-2)
MASS = MASS OF PHASE IN BEAM (in g)
ls/R = RATIO OF DETECTOR HEIGHT TO SAMPLE-DETECTOR
Then:
INC*MASS*ls/R =
0.000000
+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
0.00000
0.00000
0.00000
BACKGROUND PARAMETER B 0
0.000000
PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

0.100000E-05

0.000000

=
=
=

1.00000
0.00000
0.00000
0.00000
0.02000
0.00000
0.00000
0.00000
0.010000

0.00000
0.00000
0.00000
0.00000
0.000000

HALFWIDTH PARAMETERS U
=
0.000000
V
=
-0.005000
0.000000
W
=
0.020000
0.000000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
=
0.200000 0.000000
PEAK SHAPE PARAMETER Gam1
=
0.000000 0.000000
PEAK SHAPE PARAMETER Gam2
=
0.000000 0.000000
EXTINCTION PARAMETER
=
0.000000 0.000000

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000

+-----------------------------------------------------------------------+
| Hist |
Rp
|
Rwp |
Rexp |Durbin Unwght| Durbin Wght |
N-P |
+-----------------------------------------------------------------------+
|
1 | 135.92 | 170.24 | 23.93 |
0.162 |
0.158 |
1750 |
+-----------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ |
GOF
|
CONDITION |

+-----------------------------------------------------------------------+
| 0.1442E+06| 0.1061E+06| 0.7714E+05| 0.3055E+05| 0.5060E+02|
0.0000E+00 |
+-----------------------------------------------------------------------+
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER=

PHASE 1: A new phase

NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
DZ
ATOM
B33
B23

X
SZ
B11
DB33
B12
DB23

DX
B

DB
DB11
SB33
DB12
SB23

SX

Y
SB
SB11
SB12

DY
DN
B22

SY
SN
DB22

B13

DB13

SB13

SB22

+----------------------------------------------------+
|
Phase: 1
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.100000E-01
0.000000
0.000000
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
RECIPROCAL CELL
= 0.136
0.136
0.136 90.000 90.000
90.000
CELL VOLUME
= 400.315613
0.000000
SCALE * VOLUME
=
4.003156
0.000000
MOLECULAR WEIGHT
=
0.000
DENSITY
=
0.000
NOTE: CHECK Z VALUE or N's- DENSITY NOT PHYSICAL
ABSOLUTE PHASE VALUES:
INC = NEUTRONS ON SAMPLE/CM^2 ( in cm^-2)
MASS = MASS OF PHASE IN BEAM (in g)
ls/R = RATIO OF DETECTOR HEIGHT TO SAMPLE-DETECTOR
Then:
INC*MASS*ls/R =
0.000000

+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
0.00000
0.00000
0.00000
BACKGROUND PARAMETER B 0
0.000000
PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

0.100000E-05

0.000000

=
=
=

1.00000
0.00000
0.00000
0.00000
0.02000
0.00000
0.00000
0.00000
0.010000

0.00000
0.00000
0.00000
0.00000
0.000000

HALFWIDTH PARAMETERS U
=
0.000000
V
=
-0.005000
0.000000
W
=
0.020000
0.000000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
=
0.200000 0.000000
PEAK SHAPE PARAMETER Gam1
=
0.000000 0.000000
PEAK SHAPE PARAMETER Gam2
=
0.000000 0.000000
EXTINCTION PARAMETER
=
0.000000 0.000000

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000

+-----------------------------------------------------------------------+
| Hist |
Rp
|
Rwp |
Rexp |Durbin Unwght| Durbin Wght |
N-P |
+-----------------------------------------------------------------------+
|
1 | 135.92 | 170.35 | 23.93 |
0.163 |
0.159 |
1750 |
+-----------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ |
GOF
|
CONDITION |
+-----------------------------------------------------------------------+
| 0.1442E+06| 0.1061E+06| 0.7715E+05| 0.3055E+05| 0.5066E+02|
0.0000E+00 |
+-----------------------------------------------------------------------+
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++

CYCLE NUMBER=

PHASE 1: A new phase

NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
DZ
ATOM
B33
B23

X
SZ
B11
DB33
B12
DB23

DX
B

DB
DB11
SB33
DB12
SB23

SX

Y
SB
SB11

SY
SN
DB22

B13

DB13

SB13

DY
DN
B22

SB12

SB22

+----------------------------------------------------+
|
Phase: 1
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.100000E-01
0.000000
0.000000
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
RECIPROCAL CELL
= 0.136
0.136
0.136 90.000 90.000
90.000
CELL VOLUME
= 400.315613
0.000000
SCALE * VOLUME
=
4.003156
0.000000
MOLECULAR WEIGHT
=
0.000
DENSITY
=
0.000
NOTE: CHECK Z VALUE or N's- DENSITY NOT PHYSICAL
ABSOLUTE PHASE VALUES:
INC = NEUTRONS ON SAMPLE/CM^2 ( in cm^-2)
MASS = MASS OF PHASE IN BEAM (in g)
ls/R = RATIO OF DETECTOR HEIGHT TO SAMPLE-DETECTOR
Then:
INC*MASS*ls/R =
0.000000
+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
0.00000
0.00000
0.00000
BACKGROUND PARAMETER B 0
0.000000
PREFERRED ORIENTATION

0.100000E-05

1.00000

0.00000

0.000000
0.00000

ABSORPTION R
ASYMMETRY PARAMETERS

=
=

0.00000
0.00000
0.02000
0.00000
0.00000
0.00000
0.010000

0.00000
0.00000
0.00000
0.000000

HALFWIDTH PARAMETERS U
=
0.000000
V
=
-0.005000
0.000000
W
=
0.020000
0.000000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
=
0.200000 0.000000
PEAK SHAPE PARAMETER Gam1
=
0.000000 0.000000
PEAK SHAPE PARAMETER Gam2
=
0.000000 0.000000
EXTINCTION PARAMETER
=
0.000000 0.000000

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000

+-----------------------------------------------------------------------+
| Hist |
Rp
|
Rwp |
Rexp |Durbin Unwght| Durbin Wght |
N-P |
+-----------------------------------------------------------------------+
|
1 | 135.91 | 170.45 | 23.93 |
0.163 |
0.159 |
1750 |
+-----------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ |
GOF
|
CONDITION |
+-----------------------------------------------------------------------+
| 0.1442E+06| 0.1061E+06| 0.7715E+05| 0.3055E+05| 0.5072E+02|
0.0000E+00 |
+-----------------------------------------------------------------------+
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER=

PHASE 1: A new phase

NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
DZ

X
SZ

DX
B

SX
DB

Y
SB

DY
DN

SY
SN

ATOM
B33
B23

B11
DB33
B12
DB23

DB11
SB33
DB12
SB23

SB11

B22

DB22

SB22

SB12

B13

DB13

SB13

+----------------------------------------------------+
|
Phase: 1
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.100000E-01
0.000000
0.000000
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
RECIPROCAL CELL
= 0.136
0.136
0.136 90.000 90.000
90.000
CELL VOLUME
= 400.315613
0.000000
SCALE * VOLUME
=
4.003156
0.000000
MOLECULAR WEIGHT
=
0.000
DENSITY
=
0.000
NOTE: CHECK Z VALUE or N's- DENSITY NOT PHYSICAL
ABSOLUTE PHASE VALUES:
INC = NEUTRONS ON SAMPLE/CM^2 ( in cm^-2)
MASS = MASS OF PHASE IN BEAM (in g)
ls/R = RATIO OF DETECTOR HEIGHT TO SAMPLE-DETECTOR
Then:
INC*MASS*ls/R =
0.000000
+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
0.00000
0.00000
0.00000
BACKGROUND PARAMETER B 0
0.000000
PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

0.100000E-05

0.000000

=
=
=

HALFWIDTH PARAMETERS U
0.000000
V
0.000000

1.00000
0.00000
0.00000
0.00000
0.02000
0.00000
0.00000
0.00000
0.010000

0.00000
0.00000
0.00000
0.00000
0.000000

-0.005000

0.000000

W
=
0.020000
0.000000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
=
0.200000 0.000000
PEAK SHAPE PARAMETER Gam1
=
0.000000 0.000000
PEAK SHAPE PARAMETER Gam2
=
0.000000 0.000000
EXTINCTION PARAMETER
=
0.000000 0.000000

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000

+-----------------------------------------------------------------------+
| Hist |
Rp
|
Rwp |
Rexp |Durbin Unwght| Durbin Wght |
N-P |
+-----------------------------------------------------------------------+
|
1 | 135.91 | 170.55 | 23.93 |
0.164 |
0.160 |
1750 |
+-----------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ |
GOF
|
CONDITION |
+-----------------------------------------------------------------------+
| 0.1442E+06| 0.1061E+06| 0.7715E+05| 0.3055E+05| 0.5078E+02|
0.0000E+00 |
+-----------------------------------------------------------------------+
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER=

PHASE 1: A new phase

NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
DZ
ATOM
B33
B23

X
SZ
B11
DB33
B12
DB23

DX
B

DB
DB11
SB33
DB12
SB23

SX

Y
SB
SB11
SB12

DY
DN
B22

SY
SN
DB22

B13

DB13

SB13

+----------------------------------------------------+
|
Phase: 1
|
+----------------------------------------------------+

SB22

PHASE SCALE FACTOR

= 0.100000E-01
0.000000
0.000000
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
RECIPROCAL CELL
= 0.136
0.136
0.136 90.000 90.000
90.000
CELL VOLUME
= 400.315613
0.000000
SCALE * VOLUME
=
4.003156
0.000000
MOLECULAR WEIGHT
=
0.000
DENSITY
=
0.000
NOTE: CHECK Z VALUE or N's- DENSITY NOT PHYSICAL
ABSOLUTE PHASE VALUES:
INC = NEUTRONS ON SAMPLE/CM^2 ( in cm^-2)
MASS = MASS OF PHASE IN BEAM (in g)
ls/R = RATIO OF DETECTOR HEIGHT TO SAMPLE-DETECTOR
Then:
INC*MASS*ls/R =
0.000000
+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
0.00000
0.00000
0.00000
BACKGROUND PARAMETER B 0
0.000000
PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

0.100000E-05

0.000000

=
=
=

1.00000
0.00000
0.00000
0.00000
0.02000
0.00000
0.00000
0.00000
0.010000

0.00000
0.00000
0.00000
0.00000
0.000000

HALFWIDTH PARAMETERS U
=
0.000000
V
=
-0.005000
0.000000
W
=
0.020000
0.000000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
=
0.200000 0.000000
PEAK SHAPE PARAMETER Gam1
=
0.000000 0.000000
PEAK SHAPE PARAMETER Gam2
=
0.000000 0.000000
EXTINCTION PARAMETER
=
0.000000 0.000000

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000

+-----------------------------------------------------------------------+
| Hist |
Rp
|
Rwp |
Rexp |Durbin Unwght| Durbin Wght |
N-P |
+-----------------------------------------------------------------------+
|
1 | 135.92 | 170.65 | 23.93 |
0.165 |
0.160 |
1750 |
+-----------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ |
GOF
|
CONDITION |
+-----------------------------------------------------------------------+
| 0.1442E+06| 0.1061E+06| 0.7715E+05| 0.3055E+05| 0.5084E+02|
0.0000E+00 |
+-----------------------------------------------------------------------+
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER=

10

PHASE 1: A new phase

NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
DZ
ATOM
B33
B23

X
SZ
B11
DB33
B12
DB23

DX
B

DB
DB11
SB33
DB12
SB23

SX

Y
SB
SB11
SB12

DY
DN
B22

SY
SN
DB22

B13

DB13

SB13

+----------------------------------------------------+
|
Phase: 1
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.100000E-01
0.000000
0.000000
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
7.370000
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000

SB22

RECIPROCAL CELL
= 0.136
0.136
0.136 90.000 90.000
90.000
CELL VOLUME
= 400.315613
0.000000
SCALE * VOLUME
=
4.003156
0.000000
MOLECULAR WEIGHT
=
0.000
DENSITY
=
0.000
NOTE: CHECK Z VALUE or N's- DENSITY NOT PHYSICAL
ABSOLUTE PHASE VALUES:
INC = NEUTRONS ON SAMPLE/CM^2 ( in cm^-2)
MASS = MASS OF PHASE IN BEAM (in g)
ls/R = RATIO OF DETECTOR HEIGHT TO SAMPLE-DETECTOR
Then:
INC*MASS*ls/R =
0.000000
+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
0.00000
0.00000
0.00000
BACKGROUND PARAMETER B 0
0.000000
PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

0.100000E-05

0.000000

=
=
=

1.00000
0.00000
0.00000
0.00000
0.02000
0.00000
0.00000
0.00000
0.010000

0.00000
0.00000
0.00000
0.00000
0.000000

HALFWIDTH PARAMETERS U
=
0.000000
V
=
-0.005000
0.000000
W
=
0.020000
0.000000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
=
0.200000 0.000000
PEAK SHAPE PARAMETER Gam1
=
0.000000 0.000000
PEAK SHAPE PARAMETER Gam2
=
0.000000 0.000000
EXTINCTION PARAMETER
=
0.000000 0.000000

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000

+-----------------------------------------------------------------------+
| Hist |
Rp
|
Rwp |
Rexp |Durbin Unwght| Durbin Wght |
N-P |
+-----------------------------------------------------------------------+

|
1 | 135.92 | 170.75 | 23.93 |
0.165 |
0.161 |
1750 |
+-----------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ |
GOF
|
CONDITION |
+-----------------------------------------------------------------------+
| 0.1442E+06| 0.1061E+06| 0.7715E+05| 0.3055E+05| 0.5090E+02|
0.0000E+00 |
+-----------------------------------------------------------------------+
CORRELATION MATRIX=
AVERAGE INTENSITY DIFFERENCE FOR PATTERN,
GIVEN FOR BLOCKS OF 20 OBSERVATIONS.
1
86.8
2
79.8
3
89.2
4
89.6
5
80.2
6
69.9
7
74.4
8
77.8
9 -99.9 10
86.8
11
92.8 12
94.2 13 106.5 14 -99.9 15
94.3
16
88.2 17
97.7 18 -99.9 19
94.3 20
89.3
21 427.6 22 -99.9 23 228.0 24
56.8 25 -99.9
26
74.5 27
57.1 28
40.7 29
37.0 30
47.5
31 -99.9 32
82.7 33
45.5 34 -91.5 35
68.7
36 -97.9 37
70.2 38
50.9 39 -62.8 40
31.3
41 -46.1 42
35.3 43 -31.4 44
25.4 45
32.8
46 -45.9 47
23.8 48
37.9 49
22.3 50 -86.4
51
90.1 52 -34.4 53
23.2 54 -23.3 55
29.4
56 -41.3 57
54.2 58 -40.0 59
15.5 60
-7.8
61
-5.8 62 -15.6 63
86.0 64
29.4 65 -39.3
66
26.0 67 -20.2 68
20.6 69 -10.7 70 -19.1
71
12.8 72
33.2 73
93.1 74 -99.9 75
-1.5
76
-0.8 77
25.2 78
16.1 79 -23.6 80
-6.9
81
18.0 82 -22.5 83
18.2 84
-1.4 85 -15.1
86
18.6 87
-5.5 88
2.8
NO. CODE
H
K
L
HW
SHAPE
POSN
ICALC
COBS
DIFF
ESD
1
2177.
2
2252.
3
3759.
4
1961.

0
-3.3

0
3.3

1
53.7

1
-53.7

1
62.4
1
1
65.1
1
1
97.7
1
1
60.4

0.140

0.200

16.999

2181.

0.140

0.200

17.042

2249.

0.139

0.200

20.858

3705.

0.139

0.200

20.911

2015.

5
2015.
6
3603.
7
4804.
8
4804.
9
2262.
10
2262.
11
1477.
12
1942.
13
1282.
14
2281.
15
2454.
16
1451.
17
645.
18
645.
19
708.
20
708.
21
1315.
22
755.
23
1828.
24
740.
25
343.
26
343.
27
416.

0
-42.4

0
42.4

0
85.9

0
85.9

0
-85.9

0
-85.9

1
-12.0

1
12.0

0
-20.6

0
20.6

1
13.7

1
-13.9

0
-0.9

0
-0.9

0
0.7

0
0.7

1
12.9

1
-12.8

2
11.5

2
-11.3

0
-2.1

0
-2.1

0
2.1

2
71.1
0
2
113.8
1
2
65.8
2
1
65.8
1
2
41.0
2
1
41.0
1
2
105.7
1
2
128.8
2
2
111.7
2
2
163.0
2
2
169.8
2
2
119.4
1
3
74.6
3
1
74.6
1
3
76.0
3
1
76.0
1
3
178.4
1
3
122.7
2
2
202.9
2
2
111.9
2
3
74.0
3
2
74.0
2
3
83.1

0.139

0.200

24.130

2058.

0.139

0.200

24.191

3561.

0.139

0.200

27.030

4718.

0.139

0.200

27.030

4718.

0.139

0.200

27.098

2348.

0.139

0.200

27.098

2348.

0.139

0.200

29.666

1489.

0.139

0.200

29.741

1930.

0.139

0.200

34.388

1302.

0.139

0.200

34.476

2260.

0.139

0.200

36.545

2441.

0.139

0.200

36.639

1465.

0.140

0.200

38.598

646.

0.140

0.200

38.598

646.

0.140

0.200

38.697

707.

0.140

0.200

38.697

707.

0.140

0.200

40.562

1302.

0.140

0.200

40.667

768.

0.140

0.200

42.451

1817.

0.140

0.200

42.562

751.

0.140

0.200

44.274

345.

0.140

0.200

44.274

345.

0.140

0.200

44.390

414.

28
416.
29
637.
30
637.
31
333.
32
333.
33
791.
34
2083.
35
168.
36
168.
37
337.
38
150.
39
150.
40
300.
41
155.
42
310.
43
202.
44
404.
45
715.
46
1023.
47
461.
48
461.
49
315.
50
315.

0
2.1

1
3.4

1
3.4

1
-3.4

1
-3.4

0
-21.1

0
24.5

0
-2.7

0
-2.7

2
-5.4

0
1.9

0
1.9

2
3.8

0
-0.5

1
-0.9

0
0.5

1
0.9

1
-3.7

1
3.4

0
1.1

0
1.1

0
-1.3

0
-1.3

2
83.1
2
3
101.8
3
2
101.8
2
3
79.5
3
2
79.5
0
4
156.7
0
4
234.6
1
4
44.0
4
1
44.0
2
3
87.9
1
4
41.6
4
1
41.6
2
3
83.1
3
3
54.4
1
4
108.7
3
3
61.8
1
4
123.7
3
3
167.9
3
3
199.8
2
4
101.9
4
2
101.9
2
4
86.3
4
2
86.3

0.140

0.200

44.390

414.

0.140

0.200

46.040

634.

0.140

0.200

46.040

633.

0.140

0.200

46.160

337.

0.140

0.200

46.160

337.

0.141

0.200

49.423

812.

0.141

0.200

49.554

2059.

0.141

0.200

51.051

171.

0.141

0.200

51.051

171.

0.141

0.200

51.051

342.

0.141

0.200

51.187

148.

0.141

0.200

51.187

148.

0.141

0.200

51.187

296.

0.141

0.200

52.643

155.

0.141

0.200

52.643

311.

0.141

0.200

52.784

202.

0.141

0.200

52.784

403.

0.142

0.200

54.202

718.

0.142

0.200

54.347

1020.

0.142

0.200

55.730

460.

0.142

0.200

55.730

460.

0.142

0.200

55.881

317.

0.142

0.200

55.881

317.

NO.
COBS
51
208.
52
208.
53
206.
54
206.
55
496.
56
1302.
57
1061.
58
711.
59
199.
60
199.
61
302.
62
302.
63
104.
64
104.
65
209.
66
209.
67
66.
68
66.
69
131.
70
131.
71
374.
72
125.

CODE

L
ESD

DIFF
1

1
0.1

1
0.1

1
0.2

1
0.2

2
-3.2

2
3.0

2
1.2

2
-1.1

0
-1.1

0
-1.1

0
1.2

0
1.2

0
0.2

0
0.2

1
0.4

1
0.4

0
-0.3

0
-0.3

1
-0.6

1
-0.6

1
0.1

3
0.0

4
90.8
4
2
90.8
2
4
89.8
4
2
89.8
3
3
157.4
3
3
298.8
2
4
282.7
2
4
196.3
3
4
90.6
4
3
90.6
3
4
108.7
4
3
108.7
1
5
37.7
5
1
37.7
3
4
75.4
4
3
75.4
1
5
31.2
5
1
31.2
3
4
62.4
4
3
62.4
1
5
158.7
3
3
52.9

HW

SHAPE

POSN

ICALC

0.142

0.200

57.232

208.

0.142

0.200

57.232

208.

0.142

0.200

57.387

206.

0.142

0.200

57.387

206.

0.143

0.200

58.708

499.

0.143

0.200

58.868

1299.

0.143

0.200

61.595

1060.

0.143

0.200

61.764

712.

0.144

0.200

63.008

200.

0.144

0.200

63.008

200.

0.144

0.200

63.183

301.

0.144

0.200

63.183

301.

0.144

0.200

64.405

104.

0.144

0.200

64.405

104.

0.144

0.200

64.405

208.

0.144

0.200

64.405

208.

0.144

0.200

64.584

66.

0.144

0.200

64.584

66.

0.144

0.200

64.584

132.

0.144

0.200

64.584

132.

0.145

0.200

65.785

374.

0.145

0.200

65.785

125.

73
498.
74
166.
75
467.
76
467.
77
935.
78
934.
79
45.
80
45.
81
90.
82
90.
83
227.
84
227.
85
382.
86
382.
87
639.
88
530.
89
325.
90
325.
91
246.
92
246.
93
91.
94
91.
95
183.

1
0.1

3
0.0

0
1.9

0
1.9

2
3.9

2
3.8

0
-2.0

0
-2.0

2
-4.1

2
-4.1

1
0.1

1
0.1

1
0.3

1
0.3

0
-0.1

0
0.1

1
0.1

2
0.1

1
0.0

2
0.0

0
-0.3

0
-0.3

3
-0.7

1
5
224.3
3
3
74.8
2
5
66.9
5
2
66.9
3
4
133.8
4
3
133.8
2
5
21.7
5
2
21.7
3
4
43.5
4
3
43.5
2
5
102.1
5
2
102.1
2
5
166.3
5
2
166.3
4
4
332.6
4
4
236.8
4
4
124.5
2
5
124.5
4
4
114.6
2
5
114.6
3
5
54.5
5
3
54.5
3
4
109.0

0.145

0.200

65.968

498.

0.145

0.200

65.968

166.

0.146

0.200

68.501

465.

0.146

0.200

68.501

465.

0.146

0.200

68.501

931.

0.146

0.200

68.501

931.

0.146

0.200

68.695

47.

0.146

0.200

68.695

47.

0.146

0.200

68.695

95.

0.146

0.200

68.695

95.

0.146

0.200

69.841

227.

0.146

0.200

69.841

227.

0.146

0.200

70.039

382.

0.146

0.200

70.039

382.

0.147

0.200

72.486

639.

0.147

0.200

72.694

530.

0.148

0.200

73.794

325.

0.148

0.200

73.794

325.

0.148

0.200

74.007

246.

0.148

0.200

74.007

246.

0.149

0.200

75.093

92.

0.149

0.200

75.093

92.

0.149

0.200

75.093

183.

96
2
0
161.
0.4
97
2
0
161.
0.4
98
2
3
322.
0.7
99
1
1
201.
0.0
100
1
1
201.
0.0
NO. CODE
H
COBS
DIFF
101
2
150.
-0.1
102
2
150.
-0.1
103
1
104.
0.0
104
1
415.
0.1
105
2
89.
0.0
106
2
356.
-0.1
107
1
126.
0.1
108
1
126.
0.1
109
2
44.
0.1
110
2
44.
0.1
DERIVED BRAGG

5
67.5
5
3
67.5
3
4
134.9
3
5
123.3
5
3
123.3
K
L
ESD

3
5
113.7
1
5
3
113.7
0
0
6
53.3
2
4
4
213.3
0
0
6
52.0
2
4
4
207.9
0
1
6
127.2
0
6
1
127.2
0
1
6
72.5
0
6
1
72.5
R-FACTOR=

0.149

0.200

75.312

161.

0.149

0.200

75.312

161.

0.149

0.200

75.312

321.

0.149

0.200

76.385

201.

0.149

0.200

76.385

201.

HW

SHAPE

POSN

ICALC

0.149

0.200

76.608

150.

0.149

0.200

76.608

150.

0.150

0.200

77.669

104.

0.150

0.200

77.669

415.

0.150

0.200

77.898

89.

0.150

0.200

77.898

356.

0.151

0.200

78.947

126.

0.151

0.200

78.947

126.

0.151

0.200

79.181

44.

0.151

0.200

79.181

44.

1.08