Professional Documents
Culture Documents
200
A New refinement
NUMBER OF PHASES = 1
NUMBER OF HISTOGRAMS = 1
NUMBER OF PARAMETER LIMITS = 0
NUMBER OF BOND RESTRAINTS = 0
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 1
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 18.109894 -0.012106 0.025995
20.457001 0.000000 0.000000
7.511318 -0.003682 0.007196
90.000008 0.000008 0.000000
90.000008 0.000008 0.000000
90.000008 0.000008 0.000000
RECIPROCAL CELL = 0.055 0.049 0.133 90.000 90.000 90.000
CELL VOLUME = 2782.748779 4.802253
SCALE * VOLUME = 27.827488 0.048023
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 = -0.00094 -0.00094 0.01436
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 82.17 | 90.36 | 61.28 | 0.022 | 0.023 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3528E+05| 0.4294E+05| 0.8539E+04| 0.4636E+04| 0.2174E+01| 0.1696E+15 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 2
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 18.112003 0.002110 0.009359
20.457001 0.000000 0.000000
7.509014 -0.002304 0.003771
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.055 0.049 0.133 90.000 90.000 90.000
CELL VOLUME = 2782.219238 2.004760
SCALE * VOLUME = 27.822191 0.020048
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 = 0.00265 0.00358 0.00563
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 67.49 | 95.98 | 61.28 | 0.074 | 0.084 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.2898E+05| 0.4294E+05| 0.6738E+05| 0.4636E+04| 0.2453E+01| 0.1879E+16 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 3
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 18.125690 0.013687 0.007716
20.457001 0.000000 0.000000
7.504872 -0.004141 0.003322
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.055 0.049 0.133 90.000 90.000 90.000
CELL VOLUME = 2782.786133 1.708992
SCALE * VOLUME = 27.827860 0.017090
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 = 0.02299 0.02034 0.00673
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 48.76 | 38.66 | 61.28 | 0.021 | 0.039 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.2094E+05| 0.4294E+05| 0.3372E+05| 0.4636E+04| 0.3980E+00| 0.3413E+15 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 4
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 18.111525 -0.014166 0.012741
20.457001 0.000000 0.000000
7.507102 0.002230 0.004278
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.055 0.049 0.133 90.000 90.000 90.000
CELL VOLUME = 2781.437500 2.518094
SCALE * VOLUME = 27.814375 0.025181
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 = 0.04149 0.01850 0.00873
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 33.96 | 30.05 | 61.28 | 0.018 | 0.031 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.1458E+05| 0.4294E+05| 0.5172E+05| 0.4636E+04| 0.2404E+00| 0.7760E+14 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 5
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 18.096842 -0.014683 0.013819
20.457001 0.000000 0.000000
7.500490 -0.006612 0.004815
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.055 0.049 0.133 90.000 90.000 90.000
CELL VOLUME = 2776.734863 2.770146
SCALE * VOLUME = 27.767347 0.027701
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 = 0.05857 0.01708 0.01007
BACKGROUND PARAMETER B 0 =
-18.5841 20.3984 1.38712
BACKGROUND PARAMETER B 1 =
0.157109 -0.249929 0.246084E-01
BACKGROUND PARAMETER B 5 =
721.820 -195.562 14.8663
PREFERRED ORIENTATION =
1.00000 0.00000 0.00000
ABSORPTION R =
0.00000 0.00000 0.00000
ASYMMETRY PARAMETERS =
0.02000 0.00000 0.00000
0.00000 0.00000 0.00000
HALFWIDTH PARAMETERS U = -2.049921 0.009141 1.257431
V = 1.821415 0.165558 0.763770
W = 0.411058 0.202628 0.096180
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
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 18.94 | 16.66 | 61.28 | 0.028 | 0.037 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.8133E+04| 0.4294E+05| 0.3678E+05| 0.4636E+04| 0.7393E-01| 0.2242E+14 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 6
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 18.082134 -0.014708 0.013571
20.457001 0.000000 0.000000
7.493939 -0.006551 0.005051
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.055 0.049 0.133 90.000 90.000 90.000
CELL VOLUME = 2772.054932 2.796391
SCALE * VOLUME = 27.720549 0.027964
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 = 0.05328 -0.00529 0.01031
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 14.73 | 13.00 | 61.28 | 0.043 | 0.060 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.6326E+04| 0.4294E+05| 0.4631E+05| 0.4636E+04| 0.4498E-01| 0.1710E+14 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 7
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 18.051353 -0.030781 0.015879
20.457001 0.000000 0.000000
7.482683 -0.011256 0.006261
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.055 0.049 0.134 90.000 90.000 90.000
CELL VOLUME = 2763.179443 3.354585
SCALE * VOLUME = 27.631794 0.033546
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 = 0.03139 -0.02189 0.01190
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 10.31 | 11.68 | 61.28 | 0.066 | 0.073 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.4427E+04| 0.4294E+05| 0.4042E+05| 0.4636E+04| 0.3631E-01| 0.1066E+14 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 8
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 18.034927 -0.016426 0.016111
20.457001 0.000000 0.000000
7.474617 -0.008066 0.006479
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.055 0.049 0.134 90.000 90.000 90.000
CELL VOLUME = 2757.689209 3.432614
SCALE * VOLUME = 27.576891 0.034326
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 = 0.01904 -0.01235 0.01199
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 9.65 | 11.25 | 61.28 | 0.077 | 0.083 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.4142E+04| 0.4294E+05| 0.4395E+05| 0.4636E+04| 0.3367E-01| 0.1124E+14 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 9
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 18.015545 -0.019382 0.016958
20.457001 0.000000 0.000000
7.467206 -0.007412 0.006982
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.134 90.000 90.000 90.000
CELL VOLUME = 2751.993896 3.651168
SCALE * VOLUME = 27.519938 0.036512
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 = 0.00485 -0.01419 0.01252
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 8.58 | 11.03 | 61.28 | 0.084 | 0.087 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3682E+04| 0.4294E+05| 0.4204E+05| 0.4636E+04| 0.3238E-01| 0.1059E+14 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 10
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 18.002518 -0.013027 0.017054
20.457001 0.000000 0.000000
7.461059 -0.006146 0.007056
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.134 90.000 90.000 90.000
CELL VOLUME = 2747.740234 3.677982
SCALE * VOLUME = 27.477402 0.036780
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 = -0.00533 -0.01018 0.01254
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 8.46 | 10.89 | 61.28 | 0.089 | 0.091 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3633E+04| 0.4294E+05| 0.4313E+05| 0.4636E+04| 0.3157E-01| 0.1069E+14 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 11
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.988735 -0.013783 0.017362
20.457001 0.000000 0.000000
7.455155 -0.005904 0.007254
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.134 90.000 90.000 90.000
CELL VOLUME = 2743.463867 3.760019
SCALE * VOLUME = 27.434639 0.037600
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 = -0.01632 -0.01099 0.01273
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 8.24 | 10.78 | 61.28 | 0.092 | 0.094 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3538E+04| 0.4294E+05| 0.4257E+05| 0.4636E+04| 0.3092E-01| 0.1059E+14 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 12
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.977053 -0.011683 0.017445
20.457001 0.000000 0.000000
7.449619 -0.005536 0.007317
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.134 90.000 90.000 90.000
CELL VOLUME = 2739.646240 3.782664
SCALE * VOLUME = 27.396461 0.037827
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 = -0.02611 -0.00979 0.01277
BACKGROUND PARAMETER B 0 =
-14.0640 0.777143 1.02100
BACKGROUND PARAMETER B 1 =
0.984032E-01 -0.927950E-02 0.188512E-01
BACKGROUND PARAMETER B 5 =
683.333 -7.38561 10.6945
PREFERRED ORIENTATION 1.00000= 0.00000 0.00000
ABSORPTION R 0.00000= 0.00000 0.00000
ASYMMETRY PARAMETERS 0.02000= 0.00000 0.00000
0.00000 0.00000 0.00000
HALFWIDTH PARAMETERS U = -12.402709 -0.819964 2.251510
V = 11.687737 0.876421 1.276980
W = -0.558114 -0.108861 0.146415
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
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 8.20 | 10.68 | 61.28 | 0.095 | 0.096 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3523E+04| 0.4294E+05| 0.4289E+05| 0.4636E+04| 0.3037E-01| 0.1030E+14 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 13
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.965509 -0.011543 0.017592
20.457001 0.000000 0.000000
7.444301 -0.005318 0.007434
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.134 90.000 90.000 90.000
CELL VOLUME = 2735.932861 3.826488
SCALE * VOLUME = 27.359327 0.038265
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 = -0.03602 -0.00990 0.01286
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 8.13 | 10.59 | 61.28 | 0.097 | 0.098 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3493E+04| 0.4294E+05| 0.4274E+05| 0.4636E+04| 0.2988E-01| 0.1022E+14 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 14
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.954670 -0.010839 0.017658
20.457001 0.000000 0.000000
7.439115 -0.005187 0.007502
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.134 90.000 90.000 90.000
CELL VOLUME = 2732.377197 3.848875
SCALE * VOLUME = 27.323771 0.038489
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 = -0.04560 -0.00959 0.01290
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 8.09 | 10.51 | 61.28 | 0.100 | 0.100 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3476E+04| 0.4294E+05| 0.4283E+05| 0.4636E+04| 0.2942E-01| 0.1000E+14 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 15
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.943993 -0.010677 0.017732
20.457001 0.000000 0.000000
7.434035 -0.005080 0.007585
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.135 90.000 90.000 90.000
CELL VOLUME = 2728.887451 3.876044
SCALE * VOLUME = 27.288874 0.038760
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 = -0.05522 -0.00961 0.01295
BACKGROUND PARAMETER B 0 =
-11.9865 0.646620 0.991069
BACKGROUND PARAMETER B 1 =
0.769483E-01 -0.657921E-02 0.181197E-01
BACKGROUND PARAMETER B 5 =
663.256 -6.23711 10.4143
PREFERRED ORIENTATION =
1.00000 0.00000 0.00000
ABSORPTION R =
0.00000 0.00000 0.00000
ASYMMETRY PARAMETERS =
0.02000 0.00000 0.00000
0.00000 0.00000 0.00000
HALFWIDTH PARAMETERS U = -14.607288 -0.690671 2.408874
V = 13.949843 0.715421 1.308385
W = -0.842920 -0.090784 0.145267
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
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 8.05 | 10.43 | 61.28 | 0.102 | 0.102 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3456E+04| 0.4294E+05| 0.4279E+05| 0.4636E+04| 0.2899E-01| 0.9909E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 16
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.933567 -0.010426 0.017774
20.457001 0.000000 0.000000
7.429019 -0.005015 0.007649
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.135 90.000 90.000 90.000
CELL VOLUME = 2725.461914 3.894965
SCALE * VOLUME = 27.254618 0.038950
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 = -0.06476 -0.00955 0.01298
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 8.01 | 10.36 | 61.28 | 0.104 | 0.104 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3438E+04| 0.4294E+05| 0.4282E+05| 0.4636E+04| 0.2858E-01| 0.9784E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 17
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.923260 -0.010307 0.017810
20.457001 0.000000 0.000000
7.424068 -0.004951 0.007711
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.135 90.000 90.000 90.000
CELL VOLUME = 2722.080322 3.912740
SCALE * VOLUME = 27.220802 0.039127
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 = -0.07431 -0.00955 0.01301
BACKGROUND PARAMETER B 0 =
-10.7766 0.590833 0.973267
BACKGROUND PARAMETER B 1 =
0.644403E-01 -0.604544E-02 0.177066E-01
BACKGROUND PARAMETER B 5 =
651.650 -5.66937 10.2433
PREFERRED ORIENTATION 1.00000= 0.00000 0.00000
ABSORPTION R 0.00000= 0.00000 0.00000
ASYMMETRY PARAMETERS 0.02000= 0.00000 0.00000
0.00000 0.00000 0.00000
HALFWIDTH PARAMETERS U = -15.845253 -0.609270 2.597692
V = 15.283085 0.653667 1.346165
W = -1.013939 -0.083891 0.145475
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
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.97 | 10.29 | 61.28 | 0.105 | 0.106 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3421E+04| 0.4294E+05| 0.4282E+05| 0.4636E+04| 0.2819E-01| 0.9693E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 18
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.913118 -0.010141 0.017830
20.457001 0.000000 0.000000
7.419190 -0.004879 0.007764
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.135 90.000 90.000 90.000
CELL VOLUME = 2718.752441 3.926461
SCALE * VOLUME = 27.187523 0.039265
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 = -0.08380 -0.00948 0.01303
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.92 | 10.22 | 61.28 | 0.107 | 0.107 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3403E+04| 0.4294E+05| 0.4283E+05| 0.4636E+04| 0.2782E-01| 0.9595E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 19
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.903156 -0.009962 0.017841
20.457001 0.000000 0.000000
7.414409 -0.004781 0.007811
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.135 90.000 90.000 90.000
CELL VOLUME = 2715.489258 3.937844
SCALE * VOLUME = 27.154892 0.039378
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 = -0.09318 -0.00938 0.01304
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.88 | 10.16 | 61.28 | 0.109 | 0.109 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3383E+04| 0.4294E+05| 0.4283E+05| 0.4636E+04| 0.2746E-01| 0.9495E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 20
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.893456 -0.009701 0.017840
20.457001 0.000000 0.000000
7.409765 -0.004644 0.007850
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.135 90.000 90.000 90.000
CELL VOLUME = 2712.317871 3.945932
SCALE * VOLUME = 27.123178 0.039459
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 = -0.10237 -0.00919 0.01304
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.83 | 10.09 | 61.28 | 0.110 | 0.111 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3361E+04| 0.4294E+05| 0.4284E+05| 0.4636E+04| 0.2711E-01| 0.9368E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 21
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.884058 -0.009398 0.017829
20.457001 0.000000 0.000000
7.405282 -0.004483 0.007883
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.135 90.000 90.000 90.000
CELL VOLUME = 2709.253174 3.951291
SCALE * VOLUME = 27.092531 0.039513
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 = -0.11131 -0.00894 0.01304
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.77 | 10.03 | 61.28 | 0.112 | 0.112 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3337E+04| 0.4294E+05| 0.4284E+05| 0.4636E+04| 0.2678E-01| 0.9202E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 22
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.874949 -0.009109 0.017810
20.457001 0.000000 0.000000
7.400951 -0.004330 0.007914
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.135 90.000 90.000 90.000
CELL VOLUME = 2706.289795 3.955332
SCALE * VOLUME = 27.062897 0.039553
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 = -0.12000 -0.00868 0.01303
BACKGROUND PARAMETER B 0 =
-8.05277 0.517345 0.927030
BACKGROUND PARAMETER B 1 =
0.350645E-01 -0.579697E-02 0.167091E-01
BACKGROUND PARAMETER B 5 =
625.809 -4.86482 9.80708
PREFERRED ORIENTATION 1.00000= 0.00000 0.00000
ABSORPTION R 0.00000= 0.00000 0.00000
ASYMMETRY PARAMETERS 0.02000= 0.00000 0.00000
0.00000 0.00000 0.00000
HALFWIDTH PARAMETERS U = -18.739874 -0.552123 3.302346
V = 18.232431 0.541484 1.498814
W = -1.388951 -0.068223 0.150550
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
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.71 | 9.97 | 61.28 | 0.113 | 0.114 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3312E+04| 0.4294E+05| 0.4285E+05| 0.4636E+04| 0.2645E-01| 0.8987E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 23
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.866037 -0.008911 0.017797
20.457001 0.000000 0.000000
7.396724 -0.004228 0.007954
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.135 90.000 90.000 90.000
CELL VOLUME = 2703.395508 3.962765
SCALE * VOLUME = 27.033955 0.039628
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 = -0.12847 -0.00847 0.01304
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.66 | 9.91 | 61.28 | 0.115 | 0.115 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3288E+04| 0.4294E+05| 0.4286E+05| 0.4636E+04| 0.2615E-01| 0.8746E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 24
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.857246 -0.008791 0.017803
20.457001 0.000000 0.000000
7.392557 -0.004167 0.008014
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.135 90.000 90.000 90.000
CELL VOLUME = 2700.543213 3.977273
SCALE * VOLUME = 27.005432 0.039773
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 = -0.13676 -0.00829 0.01306
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.60 | 9.86 | 61.28 | 0.116 | 0.116 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3265E+04| 0.4294E+05| 0.4286E+05| 0.4636E+04| 0.2586E-01| 0.8511E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 25
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.848574 -0.008673 0.017831
20.457001 0.000000 0.000000
7.388448 -0.004109 0.008093
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.135 90.000 90.000 90.000
CELL VOLUME = 2697.731445 3.999342
SCALE * VOLUME = 26.977314 0.039993
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 = -0.14486 -0.00811 0.01310
BACKGROUND PARAMETER B 0 =
-6.58484 0.476726 0.897350
BACKGROUND PARAMETER B 1 =
0.185140E-01 -0.538479E-02 0.158010E-01
BACKGROUND PARAMETER B 5 =
612.061 -4.45842 9.56688
PREFERRED ORIENTATION =
1.00000 0.00000 0.00000
ABSORPTION R =
0.00000 0.00000 0.00000
ASYMMETRY PARAMETERS =
0.02000 0.00000 0.00000
0.00000 0.00000 0.00000
HALFWIDTH PARAMETERS U = -20.052042 -0.382628 3.292642
V = 19.625929 0.428060 1.486132
W = -1.565765 -0.054507 0.148233
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
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.56 | 9.80 | 61.28 | 0.117 | 0.118 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3245E+04| 0.4294E+05| 0.4286E+05| 0.4636E+04| 0.2559E-01| 0.8302E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 26
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.840067 -0.008507 0.017876
20.457001 0.000000 0.000000
7.384421 -0.004027 0.008183
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.135 90.000 90.000 90.000
CELL VOLUME = 2694.975830 4.026236
SCALE * VOLUME = 26.949759 0.040262
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 = -0.15274 -0.00787 0.01316
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.52 | 9.75 | 61.28 | 0.118 | 0.119 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3230E+04| 0.4294E+05| 0.4287E+05| 0.4636E+04| 0.2533E-01| 0.8126E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 27
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.831783 -0.008284 0.017929
20.457001 0.000000 0.000000
7.380499 -0.003922 0.008277
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.135 90.000 90.000 90.000
CELL VOLUME = 2692.293945 4.055173
SCALE * VOLUME = 26.922939 0.040552
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 = -0.16034 -0.00760 0.01322
BACKGROUND PARAMETER B 0 =
-5.66459 0.454731 0.886304
BACKGROUND PARAMETER B 1 =
0.803000E-02 -0.520157E-02 0.153981E-01
BACKGROUND PARAMETER B 5 =
603.473 -4.24044 9.47668
PREFERRED ORIENTATION 1.00000= 0.00000 0.00000
ABSORPTION R 0.00000= 0.00000 0.00000
ASYMMETRY PARAMETERS 0.02000= 0.00000 0.00000
0.00000 0.00000 0.00000
HALFWIDTH PARAMETERS U = -20.686085 -0.297858 3.235313
V = 20.386526 0.365213 1.468791
W = -1.662897 -0.046662 0.146439
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
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.49 | 9.71 | 61.28 | 0.119 | 0.120 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3217E+04| 0.4294E+05| 0.4287E+05| 0.4636E+04| 0.2509E-01| 0.7974E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 28
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.823778 -0.008005 0.017985
20.457001 0.000000 0.000000
7.376707 -0.003792 0.008370
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.136 90.000 90.000 90.000
CELL VOLUME = 2689.702637 4.084022
SCALE * VOLUME = 26.897026 0.040840
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 = -0.16762 -0.00728 0.01329
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.46 | 9.66 | 61.28 | 0.119 | 0.121 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3205E+04| 0.4294E+05| 0.4287E+05| 0.4636E+04| 0.2486E-01| 0.7843E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 29
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.816078 -0.007700 0.018040
20.457001 0.000000 0.000000
7.373055 -0.003652 0.008458
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.136 90.000 90.000 90.000
CELL VOLUME = 2687.209717 4.111789
SCALE * VOLUME = 26.872097 0.041118
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 = -0.17457 -0.00695 0.01335
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.44 | 9.62 | 61.28 | 0.120 | 0.122 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3194E+04| 0.4294E+05| 0.4287E+05| 0.4636E+04| 0.2465E-01| 0.7726E+13 |
+------------------------------------------------------------------------+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++
CYCLE NUMBER= 30
ATOM X DX SX Y DY SY Z DZ
SZ B DB SB N DN SN
ATOM B11 DB11 SB11 B22 DB22 SB22 B33
DB33 SB33
B12 DB12 SB12 B13 DB13 SB13 B23
DB23 SB23
+----------------------------------------------------+
| Phase: 1 |
+----------------------------------------------------+
PHASE SCALE FACTOR = 0.100000E-01 0.000000 0.000000
OVERALL TEMP. FACTOR = 0.000000 0.000000 0.000000
CELL PARAMETERS = 17.808706 -0.007372 0.018092
20.457001 0.000000 0.000000
7.369552 -0.003503 0.008542
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
90.000008 0.000000 0.000000
RECIPROCAL CELL = 0.056 0.049 0.136 90.000 90.000 90.000
CELL VOLUME = 2684.821533 4.138131
SCALE * VOLUME = 26.848215 0.041381
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 = -0.18118 -0.00661 0.01341
+------------------------------------------------------------------------+
| Hist | Rp | Rwp | Rexp |Durbin Unwght| Durbin Wght | N-P |
+------------------------------------------------------------------------+
| 1 | 7.41 | 9.58 | 61.28 | 0.121 | 0.123 | 1741 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ | GOF | CONDITION |
+------------------------------------------------------------------------+
| 0.3183E+04| 0.4294E+05| 0.4288E+05| 0.4636E+04| 0.2445E-01| 0.7620E+13 |
+------------------------------------------------------------------------+
CORRELATION MATRIX=
1 2 3 4 5 6 7 8 9
1 100 8 -2 -17 -79 -83 -20 11 -10
2 8 100 -96 83 -4 -8 9 -24 28
3 -2 -96 100 -90 0 4 -12 29 -30
4 -17 83 -90 100 21 19 21 -26 27
5 -79 -4 0 21 100 67 18 -9 10
6 -83 -8 4 19 67 100 24 -12 13
7 -20 9 -12 21 18 24 100 -88 80
8 11 -24 29 -26 -9 -12 -88 100 -97
9 -10 28 -30 27 10 13 80 -97 100
AVERAGE INTENSITY DIFFERENCE FOR PATTERN,
GIVEN FOR BLOCKS OF 20 OBSERVATIONS.
1 0.6 2 -1.2 3 -0.5 4 -1.2 5 -0.3 6 0.9 7
-1.7 8 6.5 9 2.6 10 -2.1
11 0.6 12 -0.8 13 -0.7 14 1.7 15 -3.8 16 5.7 17
-2.3 18 -0.9 19 0.4 20 4.0
21 -3.2 22 -4.1 23 3.5 24 -0.7 25 -0.1 26 -1.1 27
1.1 28 0.0 29 -1.2 30 0.3
31 -0.3 32 -0.6 33 0.3 34 0.0 35 -0.6 36 0.6 37
-0.9 38 0.3 39 -0.3 40 -0.5
41 -0.2 42 -0.3 43 -0.4 44 0.4 45 -0.1 46 -0.9 47
0.8 48
-0.5 49 0.250 -0.2
51 -0.1 52 0.3 53 -0.4 54 0.0 55 0.0 56 0.2 57
-0.5 58 0.4 59 0.1 60 -0.3
61 0.2 62 -0.2 63 0.1 64 0.1 65 -0.2 66 0.2 67
0.1 68 0.0 69 0.0 70 0.3
71 0.5 72 -0.2 73 0.1 74 0.4 75 0.4 76 -0.1 77
0.2 78 0.0 79 0.8 80 -0.2
81 0.0 82 0.3 83 0.5 84 1.1 85 0.4 86 -0.6 87
0.5 88 0.5
NO. CODE H K L HW SHAPE POSN ICALC COBS DIFF
ESD