----------------------------------------------+

|
Phase: 1
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.437730E-04-.414318E-060.880758E-05
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
4.210576 -0.000033
0.001850
4.210576 -0.000033
0.001850
4.210576 -0.000033
0.001850
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
RECIPROCAL CELL
= 0.237
0.237
0.237 90.000 90.000
CELL VOLUME
=
74.649094
0.056806
SCALE * VOLUME
=
0.003268
0.000657
MOLECULAR WEIGHT
=
161.214
DENSITY
=
3.585
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 = 150.257

90.000

+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
-0.02600
0.00000
0.00000
SAMPLE DISPLACEMENT

BACKGROUND PARAMETER B 0
BACKGROUND PARAMETER B 1
BACKGROUND PARAMETER B 2
PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

=
=
=
=
=
=

-0.03736

-0.00082

0.00619

2.52971
0.442598E-02
1.89558
0.298156E-01
0.128076E-02
0.957745E-01
0.171164E-02 -0.613420E-05
0.110570E-02
1.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.02000
0.00000
0.00000
0.00000
0.00000
0.00000
HALFWIDTH PARAMETERS U
=
0.010000
0.000000
0.000000
V
=
-0.005000
0.000000
0.000000
W
=
0.020000
0.000000
0.000000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
=
0.200000 0.000000 0.000000
PEAK SHAPE PARAMETER Gam1
=
0.000000 0.000000 0.000000
PEAK SHAPE PARAMETER Gam2
=
0.000000 0.000000 0.000000
EXTINCTION PARAMETER
=
0.000000 0.000000 0.000000
PHASE 2: Rutile
NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
X
DX
SX
Y
DY
SY
SZ
B
DB
SB
N
DN
SN
TI
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.6000 0.0000 0.0000 0.1250 0.0000 0.0000

DZ

0.00000 0.00000

O
0.30493 0.00000 0.00000 0.30493 0.00000 0.00000
0.00000 0.6000 0.0000 0.0000 0.2500 0.0000 0.0000
ATOM
B11
DB11
SB11
B22
DB22
DB33
SB33
B12
DB12
SB12
B13
DB13
DB23
SB23
TI
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
O
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000

0.00000 0.00000
SB22

B33

SB13

B23

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

+----------------------------------------------------+
|
Phase: 2
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.508338E-05-.137943E-060.401064E-05
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
4.609822
0.000854
0.012812
4.609822
0.000854
0.012812
2.930142
0.014802
0.026544
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
RECIPROCAL CELL
= 0.217
0.217
0.341 90.000 90.000
CELL VOLUME
=
62.266853
0.614887
SCALE * VOLUME
=
0.000317
0.000250
MOLECULAR WEIGHT
=
159.800
DENSITY
=
4.260
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 = 14.4274

90.000

+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
-0.02600
0.00000
0.00000
SAMPLE DISPLACEMENT

BACKGROUND PARAMETER B 0
BACKGROUND PARAMETER B 1
BACKGROUND PARAMETER B 2
PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

=
=
=
=
=
=

HALFWIDTH PARAMETERS U
V
W

=
=
=

-0.03736

-0.00082

0.00619

2.52971
0.442598E-02
0.298156E-01
0.128076E-02
0.171164E-02 -0.613420E-05
1.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.02000
0.00000
0.00000
0.00000
0.00000
0.00000
0.010000
0.000000
-0.005000
0.000000
0.020000
0.000000

1.89558
0.957745E-01
0.110570E-02

0.000000
0.000000
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

PHASE 3: MgTiO3
NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
SZ
MG
0.00000
TI
0.00000
O
0.00000
ATOM
DB33

X
DX
SX
Y
DY
SY
B
DB
SB
N
DN
SN
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.6000 0.0000 0.0000 0.3333 0.0000 0.0000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.6000 0.0000 0.0000 0.3333 0.0000 0.0000
0.31591 0.00000 0.00000 0.02146 0.00000 0.00000
0.6000 0.0000 0.0000 1.0000 0.0000 0.0000
B11
DB11
SB11
B22
DB22
SB33
B12
DB12
SB12
B13
DB13
DB23
SB23
MG
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
TI
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
O
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000

DZ

0.35570 0.00000
0.14510 0.00000
0.24635 0.00000
SB22

B33

SB13

B23

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

+----------------------------------------------------+
|
Phase: 3
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.104250E-03-.414071E-070.294744E-05
OVERALL TEMP. FACTOR = -4.232024 0.000237 0.182220
CELL PARAMETERS
=
5.054190
0.000028
0.000299
5.054190
0.000028
0.000299
13.892534
0.000106
0.001331
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
120.000015
0.000000
0.000000
RECIPROCAL CELL
= 0.228
0.228
0.072 90.000 90.000
CELL VOLUME
= 307.337189
0.039117
SCALE * VOLUME
=
0.032040
0.000906
MOLECULAR WEIGHT
=
721.256
DENSITY
=
3.895
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:

60.000

INC*MASS*ls/R =

6591.43

+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
-0.02600
0.00000
0.00000
SAMPLE DISPLACEMENT

BACKGROUND PARAMETER B 0
BACKGROUND PARAMETER B 1
BACKGROUND PARAMETER B 2
PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

=
=
=
=
=
=

-0.03736

-0.00082

0.00619

2.52971
0.442598E-02
1.89558
0.298156E-01
0.128076E-02
0.957745E-01
0.171164E-02 -0.613420E-05
0.110570E-02
1.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.02000
0.00000
0.00000
0.00000
0.00000
0.00000
HALFWIDTH PARAMETERS U
=
0.010000
0.000000
0.000000
V
=
-0.005000
0.000000
0.000000
W
=
0.020000
0.000000
0.000000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
=
0.200000 0.000000 0.000000
PEAK SHAPE PARAMETER Gam1
=
0.000000 0.000000 0.000000
PEAK SHAPE PARAMETER Gam2
=
0.000000 0.000000 0.000000
EXTINCTION PARAMETER
=
0.000000 0.000000 0.000000
PHASE 4: MgTi2O5
NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
SZ
MG
0.01091
TI
0.03266
MG
0.05723
TI
0.00636
O
0.01060
O
0.01072
O
0.01607
ATOM
DB33

X
DX
SX
Y
DY
SY
B
DB
SB
N
DN
SN
0.21425-0.00212 0.00495 0.03284 0.00125 0.00529
0.6000 0.0000 0.0000 0.1968 0.0000 0.0000
0.19521 0.00000 0.00000 0.05558-0.01280 0.01372
0.6000 0.0000 0.0000 0.0532 0.0000 0.0000
0.53647 0.01296 0.01598 1.11396-0.01139 0.01792
0.6000 0.0000 0.0000 0.0530 0.0000 0.0000
0.14192-0.00020 0.00150 0.56474 0.00000 0.00000
0.6000 0.0000 0.0000 0.4470 0.0000 0.0000
0.70750-0.00144 0.00384 0.25000 0.00000 0.00000
0.6000 0.0000 0.0000 0.2500 0.0000 0.0000
0.10065-0.00252 0.00424 0.11407 0.00000 0.00000
0.6000 0.0000 0.0000 0.5000 0.0000 0.0000
0.31332 0.00000 0.00000 0.06499 0.00000 0.00000
0.6000 0.0000 0.0000 0.5000 0.0000 0.0000
B11
DB11
SB11
B22
DB22
SB33
B12
DB12
SB12
B13
DB13
DB23
SB23
MG
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
TI
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000

DZ

********-0.00686
********-0.01065
******** 0.09545
********-0.00007
******** 0.00632
********-0.01098
******** 0.01203
SB22

B33

SB13

B23

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000 0.000000
0.000000 0.000000
MG
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
TI
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
O
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
O
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
O
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

0.000000

+----------------------------------------------------+
|
Phase: 4
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.721095E-04-.289989E-060.294471E-05
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
9.737967
0.000882
0.001996
9.979552 -0.000299
0.001676
3.737284
0.000013
0.000680
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
90.000008
0.000000
0.000000
RECIPROCAL CELL
= 0.103
0.100
0.268 90.000 90.000
CELL VOLUME
= 363.191376
0.116753
SCALE * VOLUME
=
0.026190
0.001070
MOLECULAR WEIGHT
=
800.534
DENSITY
=
3.658
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 = 5980.10

90.000

+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
-0.02600
0.00000
0.00000
SAMPLE DISPLACEMENT

BACKGROUND PARAMETER B 0
BACKGROUND PARAMETER B 1
BACKGROUND PARAMETER B 2

=
=
=

-0.03736

-0.00082

2.52971
0.298156E-01
0.171164E-02

0.00619

0.442598E-02
0.128076E-02
-0.613420E-05

1.89558
0.957745E-01
0.110570E-02

PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

1.00000
0.00000
0.00000
0.00000
0.02000
0.00000
0.00000
0.00000
HALFWIDTH PARAMETERS U
=
0.010000
V
=
-0.005000
W
=
0.020000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
PEAK SHAPE PARAMETER Gam1
PEAK SHAPE PARAMETER Gam2
EXTINCTION PARAMETER
MOLAR PERCENTAGE OF PHASES:
PHASE 1:
4.21
0.85
PHASE 2:
0.20
0.16
PHASE 3:
61.87
2.29
PHASE 4:
33.72
1.59

=
=
=

=
=
=
=

0.00000
0.00000
0.00000
0.00000
0.000000
0.000000
0.000000
0.000000

0.000000
0.000000
0.000000

0.200000 0.000000 0.000000

0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
WEIGHT PERCENTAGE OF PHASES:
1.18
0.24
0.11
0.09
51.75
1.93
46.95
2.23

+------------------------------------------------------------------------+
| Hist |
Rp
|
Rwp |
Rexp |Durbin Unwght| Durbin Wght |
N-P |
+------------------------------------------------------------------------+
|
1 | 24.63 | 32.71 | 14.68 |
1.463 |
1.017 | 1215 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ |
GOF
| CONDITION |
+------------------------------------------------------------------------+
| 0.1389E+05| 0.5639E+05| 0.5041E+05| 0.5639E+05| 0.4966E+01| 0.1238E+14 |
+------------------------------------------------------------------------+