
Process information (Mon May 08 19:19:30 2017)
ID: 2156; threads 21; handles 859; mem 401628.00 (762332.00)kB; time: 2d 20h 44m 13s

CRYSALIS auto analyse procedure 2005-2014 (version 1.0.2)

AUTO INFO: Started at Mon May 08 19:19:30 2017
AUTO INFO: Clearing peak tables (hunting=100000 peaks,xyz=100000 peaks)
MACHINE INFORMATION 
- GONIOMETER OXFORD DIFFRACTION/AGILENT TECHNOLOGIES KM4 XCALIBUR 
   - ALPHA (DEG)   50.15913 BETA (DEG)    0.00482
   - WAVELENGTH MO (ANG): A1    0.70930 A2    0.71359  B1    0.63229
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2   -0.04635 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00013 BE    0.04736
   - BE THICKNESS (MM):    0.50000 
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA -0.24192 THETA 0.55698 KAPPA 0.06200 PHI 0.00000 DETECTOR 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0 DETECTOR     181302
- CCD DETECTOR ATLAS
   - CHIP: Kodak_KAF4320 C1 (2048x2048) 857 
   - TAPER: Incom (B0,8257-1),
            ZOOM 2.002917 PIXELSIZE IN 1X1 BINNING (MM)  0.04807
   - GAIN 90.00 (DOUBLE-CORRELATED-DIVIDE-BY-2 GAIN), IMAGE GAIN 90.00, ELECTRONS/ADU 2.10
   - DETECTOR ROTATION (DEG): X1    0.18287 X2    0.14994 X3    0.00000
   - DETECTOR DISTANCE (MM):   55.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X 1058.89223 Y 1000.56619
   - DETECTOR BINNING (PIX): X:   2 Y:   2
   - FLAT FIELD CORRECTION FILE: floodmo_a_21_calib_120209.ffiinffit 
   - GEOMETRIC CORRECTION FILE : a_21_090209.geo 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:1, USED:1, GRIDX:255, GRIDY:255
   - GEOMETRIC CORRECTION GRID LOADED: C:\Xcalibur\corrections\a_21\a_21_090209.geo
   - NO PIXEL DETECTOR CORRECTIONS!
PROGRAM VERSION
   - PROGRAM RED Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
   - (X)PAR FILE NAME pre_CaKFe4As4_S7\pre_CaKFe4As4_S7.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:20:13 2017)
*******************************************************************************************************

AUTO INFO: 19 peaks in the peak location table
19 peak locations are merged to 16 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 16 unindexed peaks to the CrysAlis peak table (16 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:20:13 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
80 peak differences on 1 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267613!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 80(sub) 80(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00007
Make T-vectors: 0.87227
Make unit cell: 0.01639
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267614!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 241(sub) 9(all), tI(15, 7)    3.87    3.88   11.47  89.81  89.25  90.29 pr:     86.10, r:     172.19
UM TTTSOLUTION  2:   2 261(sub) 8(all), mC(37, 2)   55.75    3.87    3.89  89.87  91.81  89.36 pr:    419.36, r:     838.72
UM TTTSOLUTION  3:   3 206(sub) 8(all), mC(37, 2)   55.96    3.87    7.75  90.12  92.12  89.22 pr:    839.61, r:    1679.22
UM TTTSOLUTION  4:   4 235(sub) 7(all), mC(10, 2)    5.48    5.48   10.02  89.95  91.41  90.11 pr:    150.47, r:     300.94
UM TTTSOLUTION  5:   5 245(sub) 7(all), aP(31, 0)    3.88    7.76   16.76  86.34  84.56  89.83 pr:    501.24, r:     501.24
UM TTTSOLUTION  6:   6 234(sub) 7(all), aP(31, 0)    5.49    8.64   16.74  82.62  88.15  71.72 pr:    747.54, r:     747.54
Peak table: 500(sub) 16(all)
Best cell:   241 indexed, Niggli tI(15, 7):     3.87     3.88    11.47    89.81    89.25    90.29 prim:     86.10, red:     172.19
UM TTTSOLUTION  1:   7 251(sub) 11(all), aP(44, 0)    2.13    3.78    3.86  91.48 105.60 103.62 pr:     28.93, r:      28.93
UM TTTSOLUTION  2:   8 281(sub) 10(all), oF(26, 5)    5.50   11.27   16.39  90.03  90.40  90.18 pr:    254.15, r:    1016.59
UM TTTSOLUTION  3:   9 318(sub) 9(all), tI(15, 7)    3.87    3.89   11.24  89.87  89.26  90.28 pr:     84.53, r:     169.05
UM TTTSOLUTION  4:  10 304(sub) 9(all), mC(39, 2)   12.00    3.87    7.76  90.17 108.39  89.22 pr:    171.00, r:     342.01
UM TTTSOLUTION  5:  11 285(sub) 9(all), mC(39, 2)   12.05    3.88    7.73  90.38 108.71  89.84 pr:    171.37, r:     342.75
UM TTTSOLUTION  6:  12 236(sub) 9(all), aP(31, 0)    3.76    3.87    4.25  73.69  76.69  81.10 pr:     57.65, r:      57.65
UM TTTSOLUTION  7:  13 261(sub) 8(all), mC(37, 2)   55.75    3.87    3.89  89.87  91.81  89.36 pr:    419.36, r:     838.72
Peak table: 500(sub) 16(all)
Best cell:   251 indexed, Niggli aP(44, 0):     2.13     3.78     3.86    91.48   105.60   103.62 prim:     28.93, red:      28.93
UM TTTSOLUTION  1:  14 251(sub) 11(all), aP(44, 0)    2.13    3.78    3.86  91.48 105.60 103.62 pr:     28.93, r:      28.93
UM TTTSOLUTION  2:  15 267(sub) 11(all), aP(44, 0)    6.38    7.74    8.50 103.14 110.53 107.46 pr:    347.92, r:     347.92
UM TTTSOLUTION  3:  16 281(sub) 10(all), oF(26, 5)    5.50   11.27   16.39  90.03  90.40  90.18 pr:    254.15, r:    1016.59
UM TTTSOLUTION  4:  17 318(sub) 9(all), tI(15, 7)    3.87    3.89   11.24  89.87  89.26  90.28 pr:     84.53, r:     169.05
UM TTTSOLUTION  5:  18 304(sub) 9(all), mC(39, 2)   12.00    3.87    7.76  90.17 108.39  89.22 pr:    171.00, r:     342.01
UM TTTSOLUTION  6:  19 285(sub) 9(all), mC(39, 2)   12.05    3.88    7.73  90.38 108.71  89.84 pr:    171.37, r:     342.75
UM TTTSOLUTION  7:  20 236(sub) 9(all), aP(31, 0)    3.76    3.87    4.25  73.69  76.69  81.10 pr:     57.65, r:      57.65
Peak table: 500(sub) 16(all)
Best cell:   251 indexed, Niggli aP(44, 0):     2.13     3.78     3.86    91.48   105.60   103.62 prim:     28.93, red:      28.93
UM TTTSOLUTION  1:  21 234(sub) 12(all), oC(13, 4)    5.46    5.47   21.91  89.36  91.00  89.98 pr:    327.15, r:     654.29
UM TTTSOLUTION  2:  22 232(sub) 12(all), mP(35, 1)    7.73    3.87   22.11  90.64  98.56  90.04 pr:    654.73, r:     654.73
UM TTTSOLUTION  3:  23 269(sub) 12(all), aP(31, 0)    6.39    8.34    8.68  83.46  81.47  70.58 pr:    430.44, r:     430.44
UM TTTSOLUTION  4:  24 225(sub) 12(all), aP(31, 0)    5.47    8.63   21.81  88.51  88.61  71.62 pr:    975.42, r:     975.42
UM TTTSOLUTION  5:  25 251(sub) 11(all), aP(44, 0)    2.13    3.78    3.86  91.48 105.60 103.62 pr:     28.93, r:      28.93
UM TTTSOLUTION  6:  26 281(sub) 10(all), oF(26, 5)    5.50   11.27   16.39  90.03  90.40  90.18 pr:    254.15, r:    1016.59
UM TTTSOLUTION  7:  27 318(sub) 9(all), tI(15, 7)    3.87    3.89   11.24  89.87  89.26  90.28 pr:     84.53, r:     169.05
Peak table: 500(sub) 16(all)
Best cell:   234 indexed, Niggli oC(13, 4):     5.46     5.47    21.91    89.36    91.00    89.98 prim:    327.15, red:     654.29
UM TTTSOLUTION  1:  28 234(sub) 12(all), oC(13, 4)    5.46    5.47   21.91  89.36  91.00  89.98 pr:    327.15, r:     654.29
UM TTTSOLUTION  2:  29 232(sub) 12(all), mP(35, 1)    7.73    3.87   22.11  90.64  98.56  90.04 pr:    654.73, r:     654.73
UM TTTSOLUTION  3:  30 269(sub) 12(all), aP(31, 0)    6.39    8.34    8.68  83.46  81.47  70.58 pr:    430.44, r:     430.44
UM TTTSOLUTION  4:  31 225(sub) 12(all), aP(31, 0)    5.47    8.63   21.81  88.51  88.61  71.62 pr:    975.42, r:     975.42
UM TTTSOLUTION  5:  32 251(sub) 11(all), aP(44, 0)    2.13    3.78    3.86  91.48 105.60 103.62 pr:     28.93, r:      28.93
UM TTTSOLUTION  6:  33 281(sub) 10(all), oF(26, 5)    5.50   11.27   16.39  90.03  90.40  90.18 pr:    254.15, r:    1016.59
UM TTTSOLUTION  7:  34 318(sub) 9(all), tI(15, 7)    3.87    3.89   11.24  89.87  89.26  90.28 pr:     84.53, r:     169.05
Peak table: 500(sub) 16(all)
Best cell:   234 indexed, Niggli oC(13, 4):     5.46     5.47    21.91    89.36    91.00    89.98 prim:    327.15, red:     654.29
UM TTTSOLUTION  1:  35 234(sub) 12(all), oC(13, 4)    5.46    5.47   21.91  89.36  91.00  89.98 pr:    327.15, r:     654.29
UM TTTSOLUTION  2:  36 232(sub) 12(all), mP(35, 1)    7.73    3.87   22.11  90.64  98.56  90.04 pr:    654.73, r:     654.73
UM TTTSOLUTION  3:  37 269(sub) 12(all), aP(31, 0)    6.39    8.34    8.68  83.46  81.47  70.58 pr:    430.44, r:     430.44
UM TTTSOLUTION  4:  38 225(sub) 12(all), aP(31, 0)    5.47    8.63   21.81  88.51  88.61  71.62 pr:    975.42, r:     975.42
UM TTTSOLUTION  5:  39 251(sub) 11(all), aP(44, 0)    2.13    3.78    3.86  91.48 105.60 103.62 pr:     28.93, r:      28.93
UM TTTSOLUTION  6:  40 281(sub) 10(all), oF(26, 5)    5.50   11.27   16.39  90.03  90.40  90.18 pr:    254.15, r:    1016.59
UM TTTSOLUTION  7:  41 294(sub) 10(all), oC(36, 4)    5.47   11.55    5.49  89.55  90.03  90.80 pr:    173.32, r:     346.64
Peak table: 500(sub) 16(all)
Best cell:   234 indexed, Niggli oC(13, 4):     5.46     5.47    21.91    89.36    91.00    89.98 prim:    327.15, red:     654.29
UM TTTSOLUTION  1:  42 234(sub) 12(all), oC(13, 4)    5.46    5.47   21.91  89.36  91.00  89.98 pr:    327.15, r:     654.29
UM TTTSOLUTION  2:  43 232(sub) 12(all), mP(35, 1)    7.73    3.87   22.11  90.64  98.56  90.04 pr:    654.73, r:     654.73
UM TTTSOLUTION  3:  44 269(sub) 12(all), aP(31, 0)    6.39    8.34    8.68  83.46  81.47  70.58 pr:    430.44, r:     430.44
UM TTTSOLUTION  4:  45 225(sub) 12(all), aP(31, 0)    5.47    8.63   21.81  88.51  88.61  71.62 pr:    975.42, r:     975.42
UM TTTSOLUTION  5:  46 251(sub) 11(all), aP(44, 0)    2.13    3.78    3.86  91.48 105.60 103.62 pr:     28.93, r:      28.93
UM TTTSOLUTION  6:  47 312(sub) 10(all), tI(15, 7)    3.87    3.88   11.48  89.75  89.29  90.15 pr:     86.19, r:     172.39
UM TTTSOLUTION  7:  48 281(sub) 10(all), oF(26, 5)    5.50   11.27   16.39  90.03  90.40  90.18 pr:    254.15, r:    1016.59
Peak table: 500(sub) 16(all)
Best cell:   234 indexed, Niggli oC(13, 4):     5.46     5.47    21.91    89.36    91.00    89.98 prim:    327.15, red:     654.29
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 234(sub) 12(all), oC(13, 4)    5.46    5.47   21.91  89.36  91.00  89.98 pr:    327.15, r:     654.29
UM TTTSOLUTION  2:  50 232(sub) 12(all), mP(35, 1)    7.73    3.87   22.11  90.64  98.56  90.04 pr:    654.73, r:     654.73
UM TTTSOLUTION  3:  51 269(sub) 12(all), aP(31, 0)    6.39    8.34    8.68  83.46  81.47  70.58 pr:    430.44, r:     430.44
UM TTTSOLUTION  4:  52 225(sub) 12(all), aP(31, 0)    5.47    8.63   21.81  88.51  88.61  71.62 pr:    975.42, r:     975.42
UM TTTSOLUTION  5:  53 251(sub) 11(all), aP(44, 0)    2.13    3.78    3.86  91.48 105.60 103.62 pr:     28.93, r:      28.93
UM TTTSOLUTION  6:  54 312(sub) 10(all), tI(15, 7)    3.87    3.88   11.48  89.75  89.29  90.15 pr:     86.19, r:     172.39
UM TTTSOLUTION  7:  55 281(sub) 10(all), oF(26, 5)    5.50   11.27   16.39  90.03  90.40  90.18 pr:    254.15, r:    1016.59
Peak table: 500(sub) 16(all)
Best cell:   234 indexed, Niggli oC(13, 4):     5.46     5.47    21.91    89.36    91.00    89.98 prim:    327.15, red:     654.29
UM TTTSOLUTION  1:  56 234(sub) 12(all), oC(13, 4)    5.46    5.47   21.91  89.36  91.00  89.98 pr:    327.15, r:     654.29
UM TTTSOLUTION  2:  57 232(sub) 12(all), mP(35, 1)    7.73    3.87   22.11  90.64  98.56  90.04 pr:    654.73, r:     654.73
UM TTTSOLUTION  3:  58 269(sub) 12(all), aP(31, 0)    6.39    8.34    8.68  83.46  81.47  70.58 pr:    430.44, r:     430.44
UM TTTSOLUTION  4:  59 225(sub) 12(all), aP(31, 0)    5.47    8.63   21.81  88.51  88.61  71.62 pr:    975.42, r:     975.42
UM TTTSOLUTION  5:  60 251(sub) 11(all), aP(44, 0)    2.13    3.78    3.86  91.48 105.60 103.62 pr:     28.93, r:      28.93
UM TTTSOLUTION  6:  61 312(sub) 10(all), tI(15, 7)    3.87    3.88   11.48  89.75  89.29  90.15 pr:     86.19, r:     172.39
UM TTTSOLUTION  7:  62 281(sub) 10(all), oF(26, 5)    5.50   11.27   16.39  90.03  90.40  90.18 pr:    254.15, r:    1016.59
Peak table: 500(sub) 16(all)
Best cell:   234 indexed, Niggli oC(13, 4):     5.46     5.47    21.91    89.36    91.00    89.98 prim:    327.15, red:     654.29
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  63 234(sub) 12(all), oC(13, 4)    5.46    5.47   21.91  89.36  91.00  89.98 pr:    327.15, r:     654.29
UM TTTSOLUTION  2:  64 232(sub) 12(all), mP(35, 1)    7.73    3.87   22.11  90.64  98.56  90.04 pr:    654.73, r:     654.73
UM TTTSOLUTION  3:  65 269(sub) 12(all), aP(31, 0)    6.39    8.34    8.68  83.46  81.47  70.58 pr:    430.44, r:     430.44
UM TTTSOLUTION  4:  66 225(sub) 12(all), aP(31, 0)    5.47    8.63   21.81  88.51  88.61  71.62 pr:    975.42, r:     975.42
UM TTTSOLUTION  5:  67 251(sub) 11(all), aP(44, 0)    2.13    3.78    3.86  91.48 105.60 103.62 pr:     28.93, r:      28.93
UM TTTSOLUTION  6:  68 312(sub) 10(all), tI(15, 7)    3.87    3.88   11.48  89.75  89.29  90.15 pr:     86.19, r:     172.39
UM TTTSOLUTION  7:  69 281(sub) 10(all), oF(26, 5)    5.50   11.27   16.39  90.03  90.40  90.18 pr:    254.15, r:    1016.59
Peak table: 500(sub) 16(all)
Best cell:   234 indexed, Niggli oC(13, 4):     5.46     5.47    21.91    89.36    91.00    89.98 prim:    327.15, red:     654.29
UM TTTSOLUTION  1:  70 234(sub) 12(all), oC(13, 4)    5.46    5.47   21.91  89.36  91.00  89.98 pr:    327.15, r:     654.29
UM TTTSOLUTION  2:  71 232(sub) 12(all), mP(35, 1)    7.73    3.87   22.11  90.64  98.56  90.04 pr:    654.73, r:     654.73
UM TTTSOLUTION  3:  72 269(sub) 12(all), aP(31, 0)    6.39    8.34    8.68  83.46  81.47  70.58 pr:    430.44, r:     430.44
UM TTTSOLUTION  4:  73 225(sub) 12(all), aP(31, 0)    5.47    8.63   21.81  88.51  88.61  71.62 pr:    975.42, r:     975.42
UM TTTSOLUTION  5:  74 251(sub) 11(all), aP(44, 0)    2.13    3.78    3.86  91.48 105.60 103.62 pr:     28.93, r:      28.93
UM TTTSOLUTION  6:  75 312(sub) 10(all), tI(15, 7)    3.87    3.88   11.48  89.75  89.29  90.15 pr:     86.19, r:     172.39
UM TTTSOLUTION  7:  76 281(sub) 10(all), oF(26, 5)    5.50   11.27   16.39  90.03  90.40  90.18 pr:    254.15, r:    1016.59
Peak table: 500(sub) 16(all)
Best cell:   234 indexed, Niggli oC(13, 4):     5.46     5.47    21.91    89.36    91.00    89.98 prim:    327.15, red:     654.29
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  77 234(sub) 12(all), oC(13, 4)    5.46    5.47   21.91  89.36  91.00  89.98 pr:    327.15, r:     654.29
UM TTTSOLUTION  2:  78 232(sub) 12(all), mP(35, 1)    7.73    3.87   22.11  90.64  98.56  90.04 pr:    654.73, r:     654.73
UM TTTSOLUTION  3:  79 269(sub) 12(all), aP(31, 0)    6.39    8.34    8.68  83.46  81.47  70.58 pr:    430.44, r:     430.44
UM TTTSOLUTION  4:  80 225(sub) 12(all), aP(31, 0)    5.47    8.63   21.81  88.51  88.61  71.62 pr:    975.42, r:     975.42
UM TTTSOLUTION  5:  81 251(sub) 11(all), aP(44, 0)    2.13    3.78    3.86  91.48 105.60 103.62 pr:     28.93, r:      28.93
UM TTTSOLUTION  6:  82 312(sub) 10(all), tI(15, 7)    3.87    3.88   11.48  89.75  89.29  90.15 pr:     86.19, r:     172.39
UM TTTSOLUTION  7:  83 281(sub) 10(all), oF(26, 5)    5.50   11.27   16.39  90.03  90.40  90.18 pr:    254.15, r:    1016.59
Peak table: 500(sub) 16(all)
Best cell:   234 indexed, Niggli oC(13, 4):     5.46     5.47    21.91    89.36    91.00    89.98 prim:    327.15, red:     654.29
UM TTTSOLUTION  1:  84 234(sub) 12(all), oC(13, 4)    5.46    5.47   21.91  89.36  91.00  89.98 pr:    327.15, r:     654.29
UM TTTSOLUTION  2:  85 232(sub) 12(all), mP(35, 1)    7.73    3.87   22.11  90.64  98.56  90.04 pr:    654.73, r:     654.73
UM TTTSOLUTION  3:  86 269(sub) 12(all), aP(31, 0)    6.39    8.34    8.68  83.46  81.47  70.58 pr:    430.44, r:     430.44
UM TTTSOLUTION  4:  87 225(sub) 12(all), aP(31, 0)    5.47    8.63   21.81  88.51  88.61  71.62 pr:    975.42, r:     975.42
UM TTTSOLUTION  5:  88 251(sub) 11(all), aP(44, 0)    2.13    3.78    3.86  91.48 105.60 103.62 pr:     28.93, r:      28.93
UM TTTSOLUTION  6:  89 312(sub) 10(all), tI(15, 7)    3.87    3.88   11.48  89.75  89.29  90.15 pr:     86.19, r:     172.39
UM TTTSOLUTION  7:  90 281(sub) 10(all), oF(26, 5)    5.50   11.27   16.39  90.03  90.40  90.18 pr:    254.15, r:    1016.59
Peak table: 500(sub) 16(all)
Best cell:   234 indexed, Niggli oC(13, 4):     5.46     5.47    21.91    89.36    91.00    89.98 prim:    327.15, red:     654.29
Make subset: 0.00124
Make T-vectors: 6.68391
Make unit cell: 1.60334
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 12 obs out of 16 (total:16,skipped:0) (75.00%)
   UB - matrix:
      -0.063181    0.091694   -0.025949   (  0.001020    0.000551    0.000208 )
       0.139731   -0.063578   -0.017257   (  0.000680    0.000367    0.000139 )
      -0.100712   -0.145690   -0.009098   (  0.000720    0.000389    0.000147 )
   M - matrix:
       0.033659   -0.000004    0.000144   (  0.000272    0.000164    0.000041 )
      -0.000004    0.033676    0.000043   (  0.000164    0.000159    0.000034 )
       0.000144    0.000043    0.001054   (  0.000041    0.000034    0.000012 )
    unit cell:
       3.867(15)  3.865(15) 21.86(11)       
      90.4(3)    91.4(3)    90.0(3)   
      V = 327(2) 
Primitive unit cell refinement
UB fit with 12 obs out of 16 (total:16,skipped:0) (75.00%)
   UB - matrix:
      -0.063181    0.091694   -0.025949   (  0.001020    0.000551    0.000208 )
       0.139731   -0.063578   -0.017257   (  0.000680    0.000367    0.000139 )
      -0.100712   -0.145690   -0.009098   (  0.000720    0.000389    0.000147 )
   M - matrix:
       0.033659   -0.000004    0.000144   (  0.000272    0.000164    0.000041 )
      -0.000004    0.033676    0.000043   (  0.000164    0.000159    0.000034 )
       0.000144    0.000043    0.001054   (  0.000041    0.000034    0.000012 )
    unit cell:
       3.867(15)  3.865(15) 21.86(11)       
      90.4(3)    91.4(3)    90.0(3)   
      V = 327(2) 
   No constraint
   UB - matrix:
       0.014257    0.077437   -0.025949   (  0.000574    0.000586    0.000208 )
       0.038076   -0.101654   -0.017257   (  0.000382    0.000391    0.000139 )
      -0.123201   -0.022489   -0.009098   (  0.000405    0.000414    0.000147 )
   M - matrix:
       0.016832    0.000004    0.000094   (  0.000105    0.000080    0.000025 )
       0.000004    0.016836   -0.000051   (  0.000080    0.000122    0.000028 )
       0.000094   -0.000051    0.001054   (  0.000025    0.000028    0.000012 )
   Constraint
   UB - matrix:
       0.014257    0.077437   -0.025949   (  0.000574    0.000586    0.000208 )
       0.038076   -0.101654   -0.017257   (  0.000382    0.000391    0.000139 )
      -0.123201   -0.022489   -0.009098   (  0.000405    0.000414    0.000147 )
   M - matrix:
       0.016848    0.000000    0.000150   (  0.000078    0.000000    0.000057 )
       0.000000    0.016738    0.000000   (  0.000000    0.000042    0.000000 )
       0.000150    0.000000    0.001001   (  0.000057    0.000000    0.000055 )
UB fit with 12 obs out of 16 (total:16,skipped:0) (75.00%)
    unit cell:
       5.469(18)  5.47(2) 21.86(11)       
      89.3(4)    91.3(3)  90.0(3)   
      V = 653(5) 
    unit cell:
       5.416(13)  5.430(7) 22.2(6)       
      90.0       92.1(8)   90.0    
      V = 653(18) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 14
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: INTENSITY ANALYSIS (Mon May 08 19:20:23 2017)
*******************************************************************************************************

AUTO INFO: Intensity data analysis started at Mon May 08 19:20:23 2017
AUTO INFO: system gain  90.000, electrons/ADU 2.10
HKL list info: 520 refl (0 shortened)
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
AUTO INFO: 7 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   1.513   1.513    0.2   0.0        0   0.000    41795.2
       1   1.278   1.278   11.8 100.0        1  11.773        8.1
       1   1.220   1.220    0.4   0.0        0   0.000     7872.0
       1   1.087   1.087    0.2   0.0        0   0.000    43229.2
       1   1.014   1.014    0.0   0.0        0   0.000        0.0
       1   0.822   0.822    0.1   0.0        0   0.000    56357.1
       1   0.810   0.810    0.0   0.0        0   0.000        0.0
All:
       7   1.513   0.810    1.8  14.3        1  11.773      346.2
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   1.513   1.513    0.2   0.0        0   0.000    41795.2
       2   1.513   1.278    6.0  50.0        1  11.773       31.6
       3   1.513   1.220    4.1  33.3        1  11.773       66.8
       4   1.513   1.087    3.1  25.0        1  11.773      115.6
       5   1.513   1.014    2.5  20.0        1  11.773      180.7
       6   1.513   0.822    2.1  16.7        1  11.773      254.4
       7   1.513   0.810    1.8  14.3        1  11.773      346.2
All:
       7   1.513   0.810    1.8  14.3        1  11.773      346.2
To 0.9 Ang:
       5   1.513   1.014    2.5  20.0        1  11.773      180.7
To 1.0 Ang:
       5   1.513   1.014    2.5  20.0        1  11.773      180.7
User settings: From 1000.000 to 0.800 Ang:
       7   1.513   0.810    1.8  14.3        1  11.773      346.2
AUTO INFO: Circle integration min=3 max=15 aver=6.14
//-------------------------------------------------------------------//
//---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------//
//-------------------------------------------------------------------//
? TID ERROR: Too few reflections: 7 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp
AUTO INFO: Intensity check ended at Mon May 08 19:20:23 2017

*******************************************************************************************************
		Auto analyse stage: 2D MOSAICITY (Mon May 08 19:20:23 2017)
*******************************************************************************************************


Average 2D mosaicity: 1.431  0.829 - obtained from 19 reflection(s)


*******************************************************************************************************
		Auto analyse stage: STRATEGY (Mon May 08 19:20:23 2017)
*******************************************************************************************************


-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: 2/m (b-unique), Friedel couples equivalent: TRUE,absence type: P
DD: 55.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 346.20
e1: 1.43, e2: 0.83, e3: 1.13, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
  0.014256  0.077432 -0.025717 
  0.038075 -0.101661 -0.017563 
 -0.123198 -0.022459 -0.009166 

UM S 1.4256220E-002 7.7431831E-002 -2.5717338E-002 3.8075349E-002 -1.0166111E-001 -1.7563006E-002 -1.2319839E-001 -2.2458873E-002 -9.1663488E-003
"strategy, constraint" direct lattice  (a, b, c) = (5.469, 5.467, 21.855), (alpha, beta, gamma) = (90.000, 91.278, 90.000)
dd: 55.00

detector rims:
for theta  12.37:(15,15) (256,12) (512,15) (768,15) (1006,18) (1008,512) (1006,1006) (768,1009) (512,1009) (256,1012) (17,1009) (10,512) 
for theta -11.27:(18,18) (256,15) (512,15) (768,12) (1009,15) (1014,512) (1009,1009) (768,1011) (512,1009) (256,1009) (20,1006) (16,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 24
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 312

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  1479/1482, possible completeness: 99.80%
# seeds in decision tree: 312
# kappa constr seeds in decision tree: 24
# axis seeds in decision tree: 24

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37   -19.00  -180.00   -69.00    59.00   128.00     ---      346.20
  2   O     0.00   -11.27   -99.00    60.00   -20.00    31.00    51.00     ---      346.20
  3   O     0.00    12.37    57.00     0.00   -17.00    86.00   103.00     ---      346.20

 3 runs, 282.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37    57.00     0.00   -15.00    78.00    93.00     ---      346.20
  2   O     0.00    12.37   -19.00  -180.00   -33.00    39.00    72.00     ---      346.20

 2 runs, 165.00 deg

TIME PREDICTION INFO:
suggested exposure time: 334.83, diffraction limit: 1.12
DELETE INFO: Deleting strattmp files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7*.strattmp)

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:20:27 2017)
*******************************************************************************************************

AUTO INFO: 40 peaks in the peak location table
40 peak locations are merged to 22 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 22 unindexed peaks to the CrysAlis peak table (22 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:20:27 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
110 peak differences on 2 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267627!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00008
Make T-vectors: 1.33791
Make unit cell: 0.01710
Primitive unit cell refinement
UB fit with 38 obs out of 110 (total:110,skipped:0) (34.55%)
   UB - matrix:
      -0.062624    0.092078   -0.025919   (  0.000705    0.000350    0.000201 )
       0.139231   -0.064072   -0.017155   (  0.000873    0.000433    0.000248 )
      -0.099083   -0.145441   -0.009784   (  0.001029    0.000511    0.000293 )
   M - matrix:
       0.033124   -0.000276    0.000204   (  0.000329    0.000191    0.000053 )
      -0.000276    0.033737    0.000136   (  0.000191    0.000171    0.000051 )
       0.000204    0.000136    0.001062   (  0.000053    0.000051    0.000015 )
    unit cell:
       3.90(2)  3.86(2) 21.79(12)       
      91.3(4)  92.0(4)  89.5(4)   
      V = 328(3) 
   No constraint
   UB - matrix:
       0.014710    0.077347   -0.025918   (  0.000376    0.000384    0.000195 )
       0.037779   -0.101599   -0.017170   (  0.000503    0.000513    0.000261 )
      -0.122285   -0.023185   -0.009782   (  0.000549    0.000561    0.000285 )
   M - matrix:
       0.016597    0.000135    0.000166   (  0.000140    0.000093    0.000039 )
       0.000135    0.016842   -0.000033   (  0.000093    0.000123    0.000034 )
       0.000166   -0.000033    0.001062   (  0.000039    0.000034    0.000015 )
   Constraint
   UB - matrix:
       0.014710    0.077347   -0.025918   (  0.000376    0.000384    0.000195 )
       0.037779   -0.101599   -0.017170   (  0.000503    0.000513    0.000261 )
      -0.122285   -0.023185   -0.009782   (  0.000549    0.000561    0.000285 )
   M - matrix:
       0.016737    0.000000    0.000130   (  0.000048    0.000000    0.000016 )
       0.000000    0.016706    0.000000   (  0.000000    0.000032    0.000000 )
       0.000130    0.000000    0.001060   (  0.000016    0.000000    0.000011 )
UB fit with 41 obs out of 110 (total:110,skipped:0) (37.27%)
    unit cell:
       5.51(3)  5.47(3) 21.78(12)       
      89.5(4)  92.3(4)  90.5(4)   
      V = 655(6) 
    unit cell:
       5.485(8)  5.487(5) 21.79(11)       
      90.0      91.8(2)   90.0      
      V = 655(4) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267629!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 281(sub) 14(all), mC(10, 2)    5.49    5.48   13.09  89.28  91.04  90.15 pr:    196.67, r:     393.35
UM TTTSOLUTION  2:   2 254(sub) 12(all), mI(25, 2)    3.65    5.49    3.80  90.20  95.05  89.64 pr:     37.85, r:      75.70
UM TTTSOLUTION  3:   3 247(sub) 10(all), aP(44, 0)    3.86    3.94    4.16 110.51 115.90  90.04 pr:     52.52, r:      52.52
UM TTTSOLUTION  4:   4 209(sub) 9(all), tP(11, 6)    3.87    3.89   39.57  89.53  89.07  89.77 pr:    595.86, r:     595.86
Peak table: 500(sub) 22(all)
Best cell:   281 indexed, Niggli mC(10, 2):     5.49     5.48    13.09    89.28    91.04    90.15 prim:    196.67, red:     393.35
UM TTTSOLUTION  1:   5 281(sub) 14(all), mC(10, 2)    5.49    5.48   13.09  89.28  91.04  90.15 pr:    196.67, r:     393.35
UM TTTSOLUTION  2:   6 261(sub) 13(all), mP(35, 1)    7.82    3.87   13.17  89.88  92.02  90.07 pr:    398.72, r:     398.72
UM TTTSOLUTION  3:   7 270(sub) 12(all), tI(15, 7)    3.87    3.88   11.45  89.79  89.32  89.99 pr:     86.14, r:     172.29
UM TTTSOLUTION  4:   8 254(sub) 12(all), mI(25, 2)    3.65    5.49    3.80  90.20  95.05  89.64 pr:     37.85, r:      75.70
UM TTTSOLUTION  5:   9 235(sub) 11(all), mI(39, 2)    7.83    3.87   11.97  89.62 108.49  90.12 pr:    171.97, r:     343.94
UM TTTSOLUTION  6:  10 247(sub) 10(all), aP(44, 0)    3.86    3.94    4.16 110.51 115.90  90.04 pr:     52.52, r:      52.52
UM TTTSOLUTION  7:  11 209(sub) 9(all), tP(11, 6)    3.87    3.89   39.57  89.53  89.07  89.77 pr:    595.86, r:     595.86
Peak table: 500(sub) 22(all)
Best cell:   281 indexed, Niggli mC(10, 2):     5.49     5.48    13.09    89.28    91.04    90.15 prim:    196.67, red:     393.35
UM TTTSOLUTION  1:  12 281(sub) 14(all), mC(10, 2)    5.49    5.48   13.09  89.28  91.04  90.15 pr:    196.67, r:     393.35
UM TTTSOLUTION  2:  13 261(sub) 13(all), mP(35, 1)    7.82    3.87   13.17  89.88  92.02  90.07 pr:    398.72, r:     398.72
UM TTTSOLUTION  3:  14 270(sub) 12(all), tI(15, 7)    3.87    3.88   11.45  89.79  89.32  89.99 pr:     86.14, r:     172.29
UM TTTSOLUTION  4:  15 254(sub) 12(all), mI(25, 2)    3.65    5.49    3.80  90.20  95.05  89.64 pr:     37.85, r:      75.70
UM TTTSOLUTION  5:  16 235(sub) 11(all), mI(39, 2)    7.83    3.87   11.97  89.62 108.49  90.12 pr:    171.97, r:     343.94
UM TTTSOLUTION  6:  17 247(sub) 10(all), aP(44, 0)    3.86    3.94    4.16 110.51 115.90  90.04 pr:     52.52, r:      52.52
UM TTTSOLUTION  7:  18 209(sub) 9(all), tP(11, 6)    3.87    3.89   39.57  89.53  89.07  89.77 pr:    595.86, r:     595.86
Peak table: 500(sub) 22(all)
Best cell:   281 indexed, Niggli mC(10, 2):     5.49     5.48    13.09    89.28    91.04    90.15 prim:    196.67, red:     393.35
UM TTTSOLUTION  1:  19 260(sub) 14(all), tP(11, 6)    3.87    3.87   13.00  89.83  89.36  89.97 pr:    194.65, r:     194.65
UM TTTSOLUTION  2:  20 240(sub) 14(all), oP(32, 3)    3.87    7.74   13.00  89.35  89.82  89.97 pr:    389.39, r:     389.39
UM TTTSOLUTION  3:  21 270(sub) 12(all), tI(15, 7)    3.87    3.88   11.45  89.79  89.32  89.99 pr:     86.14, r:     172.29
UM TTTSOLUTION  4:  22 254(sub) 12(all), mI(25, 2)    3.65    5.49    3.80  90.20  95.05  89.64 pr:     37.85, r:      75.70
UM TTTSOLUTION  5:  23 235(sub) 11(all), mI(39, 2)    7.83    3.87   11.97  89.62 108.49  90.12 pr:    171.97, r:     343.94
UM TTTSOLUTION  6:  24 247(sub) 10(all), aP(44, 0)    3.86    3.94    4.16 110.51 115.90  90.04 pr:     52.52, r:      52.52
UM TTTSOLUTION  7:  25 209(sub) 9(all), tP(11, 6)    3.87    3.89   39.57  89.53  89.07  89.77 pr:    595.86, r:     595.86
Peak table: 500(sub) 22(all)
Best cell:   260 indexed, Niggli tP(11, 6):     3.87     3.87    13.00    89.83    89.36    89.97 prim:    194.65, red:     194.65
UM TTTSOLUTION  1:  26 260(sub) 14(all), tP(11, 6)    3.87    3.87   13.00  89.83  89.36  89.97 pr:    194.65, r:     194.65
UM TTTSOLUTION  2:  27 240(sub) 14(all), oP(32, 3)    3.87    7.74   13.00  89.35  89.82  89.97 pr:    389.39, r:     389.39
UM TTTSOLUTION  3:  28 270(sub) 12(all), tI(15, 7)    3.87    3.88   11.45  89.79  89.32  89.99 pr:     86.14, r:     172.29
UM TTTSOLUTION  4:  29 254(sub) 12(all), mI(25, 2)    3.65    5.49    3.80  90.20  95.05  89.64 pr:     37.85, r:      75.70
UM TTTSOLUTION  5:  30 235(sub) 11(all), mI(39, 2)    7.83    3.87   11.97  89.62 108.49  90.12 pr:    171.97, r:     343.94
UM TTTSOLUTION  6:  31 247(sub) 10(all), aP(44, 0)    3.86    3.94    4.16 110.51 115.90  90.04 pr:     52.52, r:      52.52
UM TTTSOLUTION  7:  32 209(sub) 9(all), tP(11, 6)    3.87    3.89   39.57  89.53  89.07  89.77 pr:    595.86, r:     595.86
Peak table: 500(sub) 22(all)
Best cell:   260 indexed, Niggli tP(11, 6):     3.87     3.87    13.00    89.83    89.36    89.97 prim:    194.65, red:     194.65
UM TTTSOLUTION  1:  33 260(sub) 14(all), tP(11, 6)    3.87    3.87   13.00  89.83  89.36  89.97 pr:    194.65, r:     194.65
UM TTTSOLUTION  2:  34 240(sub) 14(all), oP(32, 3)    3.87    7.74   13.00  89.35  89.82  89.97 pr:    389.39, r:     389.39
UM TTTSOLUTION  3:  35 270(sub) 12(all), tI(15, 7)    3.87    3.88   11.45  89.79  89.32  89.99 pr:     86.14, r:     172.29
UM TTTSOLUTION  4:  36 254(sub) 12(all), mI(25, 2)    3.65    5.49    3.80  90.20  95.05  89.64 pr:     37.85, r:      75.70
UM TTTSOLUTION  5:  37 235(sub) 11(all), mI(39, 2)    7.83    3.87   11.97  89.62 108.49  90.12 pr:    171.97, r:     343.94
UM TTTSOLUTION  6:  38 247(sub) 10(all), aP(44, 0)    3.86    3.94    4.16 110.51 115.90  90.04 pr:     52.52, r:      52.52
UM TTTSOLUTION  7:  39 209(sub) 9(all), tP(11, 6)    3.87    3.89   39.57  89.53  89.07  89.77 pr:    595.86, r:     595.86
Peak table: 500(sub) 22(all)
Best cell:   260 indexed, Niggli tP(11, 6):     3.87     3.87    13.00    89.83    89.36    89.97 prim:    194.65, red:     194.65
UM TTTSOLUTION  1:  40 260(sub) 14(all), tP(11, 6)    3.87    3.87   13.00  89.83  89.36  89.97 pr:    194.65, r:     194.65
UM TTTSOLUTION  2:  41 240(sub) 14(all), oP(32, 3)    3.87    7.74   13.00  89.35  89.82  89.97 pr:    389.39, r:     389.39
UM TTTSOLUTION  3:  42 270(sub) 12(all), tI(15, 7)    3.87    3.88   11.45  89.79  89.32  89.99 pr:     86.14, r:     172.29
UM TTTSOLUTION  4:  43 254(sub) 12(all), mI(25, 2)    3.65    5.49    3.80  90.20  95.05  89.64 pr:     37.85, r:      75.70
UM TTTSOLUTION  5:  44 235(sub) 11(all), mI(39, 2)    7.83    3.87   11.97  89.62 108.49  90.12 pr:    171.97, r:     343.94
UM TTTSOLUTION  6:  45 247(sub) 10(all), aP(44, 0)    3.86    3.94    4.16 110.51 115.90  90.04 pr:     52.52, r:      52.52
UM TTTSOLUTION  7:  46 209(sub) 9(all), tP(11, 6)    3.87    3.89   39.57  89.53  89.07  89.77 pr:    595.86, r:     595.86
Peak table: 500(sub) 22(all)
Best cell:   260 indexed, Niggli tP(11, 6):     3.87     3.87    13.00    89.83    89.36    89.97 prim:    194.65, red:     194.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  47 260(sub) 14(all), tP(11, 6)    3.87    3.87   13.00  89.83  89.36  89.97 pr:    194.65, r:     194.65
UM TTTSOLUTION  2:  48 211(sub) 14(all), tP(11, 6)    8.67    8.68   13.10  89.41  89.61  89.84 pr:    984.87, r:     984.87
UM TTTSOLUTION  3:  49 240(sub) 14(all), oP(32, 3)    3.87    7.74   13.00  89.35  89.82  89.97 pr:    389.39, r:     389.39
UM TTTSOLUTION  4:  50 204(sub) 14(all), oP(32, 3)    3.87   13.08   23.28  89.36  89.87  89.82 pr:   1178.29, r:    1178.29
UM TTTSOLUTION  5:  51 195(sub) 14(all), aP(44, 0)    8.69   13.72   19.39 103.04 100.30  98.31 pr:   2172.44, r:    2172.44
UM TTTSOLUTION  6:  52 270(sub) 12(all), tI(15, 7)    3.87    3.88   11.45  89.79  89.32  89.99 pr:     86.14, r:     172.29
UM TTTSOLUTION  7:  53 254(sub) 12(all), mI(25, 2)    3.65    5.49    3.80  90.20  95.05  89.64 pr:     37.85, r:      75.70
Peak table: 500(sub) 22(all)
Best cell:   260 indexed, Niggli tP(11, 6):     3.87     3.87    13.00    89.83    89.36    89.97 prim:    194.65, red:     194.65
UM TTTSOLUTION  1:  54 260(sub) 14(all), tP(11, 6)    3.87    3.87   13.00  89.83  89.36  89.97 pr:    194.65, r:     194.65
UM TTTSOLUTION  2:  55 211(sub) 14(all), tP(11, 6)    8.67    8.68   13.10  89.41  89.61  89.84 pr:    984.87, r:     984.87
UM TTTSOLUTION  3:  56 240(sub) 14(all), oP(32, 3)    3.87    7.74   13.00  89.35  89.82  89.97 pr:    389.39, r:     389.39
UM TTTSOLUTION  4:  57 204(sub) 14(all), oP(32, 3)    3.87   13.08   23.28  89.36  89.87  89.82 pr:   1178.29, r:    1178.29
UM TTTSOLUTION  5:  58 195(sub) 14(all), aP(44, 0)    8.69   13.72   19.39 103.04 100.30  98.31 pr:   2172.44, r:    2172.44
UM TTTSOLUTION  6:  59 270(sub) 12(all), tI(15, 7)    3.87    3.88   11.45  89.79  89.32  89.99 pr:     86.14, r:     172.29
UM TTTSOLUTION  7:  60 254(sub) 12(all), mI(25, 2)    3.65    5.49    3.80  90.20  95.05  89.64 pr:     37.85, r:      75.70
Peak table: 500(sub) 22(all)
Best cell:   260 indexed, Niggli tP(11, 6):     3.87     3.87    13.00    89.83    89.36    89.97 prim:    194.65, red:     194.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  61 260(sub) 14(all), tP(11, 6)    3.87    3.87   13.00  89.83  89.36  89.97 pr:    194.65, r:     194.65
UM TTTSOLUTION  2:  62 211(sub) 14(all), tP(11, 6)    8.67    8.68   13.10  89.41  89.61  89.84 pr:    984.87, r:     984.87
UM TTTSOLUTION  3:  63 240(sub) 14(all), oP(32, 3)    3.87    7.74   13.00  89.35  89.82  89.97 pr:    389.39, r:     389.39
UM TTTSOLUTION  4:  64 204(sub) 14(all), oP(32, 3)    3.87   13.08   23.28  89.36  89.87  89.82 pr:   1178.29, r:    1178.29
UM TTTSOLUTION  5:  65 195(sub) 14(all), aP(44, 0)    8.69   13.72   19.39 103.04 100.30  98.31 pr:   2172.44, r:    2172.44
UM TTTSOLUTION  6:  66 270(sub) 12(all), tI(15, 7)    3.87    3.88   11.45  89.79  89.32  89.99 pr:     86.14, r:     172.29
UM TTTSOLUTION  7:  67 254(sub) 12(all), mI(25, 2)    3.65    5.49    3.80  90.20  95.05  89.64 pr:     37.85, r:      75.70
Peak table: 500(sub) 22(all)
Best cell:   260 indexed, Niggli tP(11, 6):     3.87     3.87    13.00    89.83    89.36    89.97 prim:    194.65, red:     194.65
UM TTTSOLUTION  1:  68 260(sub) 14(all), tP(11, 6)    3.87    3.87   13.00  89.83  89.36  89.97 pr:    194.65, r:     194.65
UM TTTSOLUTION  2:  69 211(sub) 14(all), tP(11, 6)    8.67    8.68   13.10  89.41  89.61  89.84 pr:    984.87, r:     984.87
UM TTTSOLUTION  3:  70 240(sub) 14(all), oP(32, 3)    3.87    7.74   13.00  89.35  89.82  89.97 pr:    389.39, r:     389.39
UM TTTSOLUTION  4:  71 204(sub) 14(all), oP(32, 3)    3.87   13.08   23.28  89.36  89.87  89.82 pr:   1178.29, r:    1178.29
UM TTTSOLUTION  5:  72 195(sub) 14(all), aP(44, 0)    8.69   13.72   19.39 103.04 100.30  98.31 pr:   2172.44, r:    2172.44
UM TTTSOLUTION  6:  73 270(sub) 12(all), tI(15, 7)    3.87    3.88   11.45  89.79  89.32  89.99 pr:     86.14, r:     172.29
UM TTTSOLUTION  7:  74 254(sub) 12(all), mI(25, 2)    3.65    5.49    3.80  90.20  95.05  89.64 pr:     37.85, r:      75.70
Peak table: 500(sub) 22(all)
Best cell:   260 indexed, Niggli tP(11, 6):     3.87     3.87    13.00    89.83    89.36    89.97 prim:    194.65, red:     194.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  75 260(sub) 14(all), tP(11, 6)    3.87    3.87   13.00  89.83  89.36  89.97 pr:    194.65, r:     194.65
UM TTTSOLUTION  2:  76 211(sub) 14(all), tP(11, 6)    8.67    8.68   13.10  89.41  89.61  89.84 pr:    984.87, r:     984.87
UM TTTSOLUTION  3:  77 240(sub) 14(all), oP(32, 3)    3.87    7.74   13.00  89.35  89.82  89.97 pr:    389.39, r:     389.39
UM TTTSOLUTION  4:  78 204(sub) 14(all), oP(32, 3)    3.87   13.08   23.28  89.36  89.87  89.82 pr:   1178.29, r:    1178.29
UM TTTSOLUTION  5:  79 195(sub) 14(all), aP(44, 0)    8.69   13.72   19.39 103.04 100.30  98.31 pr:   2172.44, r:    2172.44
UM TTTSOLUTION  6:  80 270(sub) 12(all), tI(15, 7)    3.87    3.88   11.45  89.79  89.32  89.99 pr:     86.14, r:     172.29
UM TTTSOLUTION  7:  81 254(sub) 12(all), mI(25, 2)    3.65    5.49    3.80  90.20  95.05  89.64 pr:     37.85, r:      75.70
Peak table: 500(sub) 22(all)
Best cell:   260 indexed, Niggli tP(11, 6):     3.87     3.87    13.00    89.83    89.36    89.97 prim:    194.65, red:     194.65
UM TTTSOLUTION  1:  82 260(sub) 14(all), tP(11, 6)    3.87    3.87   13.00  89.83  89.36  89.97 pr:    194.65, r:     194.65
UM TTTSOLUTION  2:  83 211(sub) 14(all), tP(11, 6)    8.67    8.68   13.10  89.41  89.61  89.84 pr:    984.87, r:     984.87
UM TTTSOLUTION  3:  84 240(sub) 14(all), oP(32, 3)    3.87    7.74   13.00  89.35  89.82  89.97 pr:    389.39, r:     389.39
UM TTTSOLUTION  4:  85 204(sub) 14(all), oP(32, 3)    3.87   13.08   23.28  89.36  89.87  89.82 pr:   1178.29, r:    1178.29
UM TTTSOLUTION  5:  86 195(sub) 14(all), aP(44, 0)    8.69   13.72   19.39 103.04 100.30  98.31 pr:   2172.44, r:    2172.44
UM TTTSOLUTION  6:  87 270(sub) 12(all), tI(15, 7)    3.87    3.88   11.45  89.79  89.32  89.99 pr:     86.14, r:     172.29
UM TTTSOLUTION  7:  88 254(sub) 12(all), mI(25, 2)    3.65    5.49    3.80  90.20  95.05  89.64 pr:     37.85, r:      75.70
Peak table: 500(sub) 22(all)
Best cell:   260 indexed, Niggli tP(11, 6):     3.87     3.87    13.00    89.83    89.36    89.97 prim:    194.65, red:     194.65
Make subset: 0.00122
Make T-vectors: 5.87208
Make unit cell: 1.81182
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 13 obs out of 22 (total:22,skipped:0) (59.09%)
   UB - matrix:
      -0.062096   -0.094544    0.043257   (  0.000430    0.000284    0.000158 )
       0.139686    0.060330    0.029236   (  0.000578    0.000382    0.000212 )
      -0.099750    0.144709    0.015755   (  0.000359    0.000237    0.000131 )
   M - matrix:
       0.033318   -0.000137   -0.000174   (  0.000184    0.000096    0.000042 )
      -0.000137    0.033519   -0.000046   (  0.000096    0.000099    0.000032 )
      -0.000174   -0.000046    0.002974   (  0.000042    0.000032    0.000019 )
    unit cell:
       3.887(11)  3.874(8) 13.01(3)        
      89.73(19)  89.0(2)   89.76(19) 
      V = 195.8(9) 
Primitive unit cell refinement
UB fit with 13 obs out of 22 (total:22,skipped:0) (59.09%)
   UB - matrix:
      -0.062096   -0.094544    0.043257   (  0.000430    0.000284    0.000158 )
       0.139686    0.060330    0.029236   (  0.000578    0.000382    0.000212 )
      -0.099750    0.144709    0.015755   (  0.000359    0.000237    0.000131 )
   M - matrix:
       0.033318   -0.000137   -0.000174   (  0.000184    0.000096    0.000042 )
      -0.000137    0.033519   -0.000046   (  0.000096    0.000099    0.000032 )
      -0.000174   -0.000046    0.002974   (  0.000042    0.000032    0.000019 )
    unit cell:
       3.887(11)  3.874(8) 13.01(3)        
      89.73(19)  89.0(2)   89.76(19) 
      V = 195.8(9) 
   No constraint
   UB - matrix:
       0.078567   -0.016015   -0.043167   (  0.000270    0.000275    0.000176 )
      -0.099674   -0.039394   -0.029114   (  0.000364    0.000371    0.000238 )
      -0.022455    0.122250   -0.015746   (  0.000186    0.000190    0.000121 )
   M - matrix:
       0.016612   -0.000077   -0.000136   (  0.000085    0.000051    0.000032 )
      -0.000077    0.016753   -0.000087   (  0.000051    0.000056    0.000024 )
      -0.000136   -0.000087    0.002959   (  0.000032    0.000024    0.000021 )
   Constraint
   UB - matrix:
       0.078567   -0.016015   -0.043167   (  0.000270    0.000275    0.000176 )
      -0.099674   -0.039394   -0.029114   (  0.000364    0.000371    0.000238 )
      -0.022455    0.122250   -0.015746   (  0.000186    0.000190    0.000121 )
   M - matrix:
       0.016766    0.000000    0.000000   (  0.000050    0.000000    0.000000 )
       0.000000    0.016763    0.000000   (  0.000000    0.000088    0.000000 )
       0.000000    0.000000    0.003059   (  0.000000    0.000000    0.000034 )
UB fit with 14 obs out of 22 (total:22,skipped:0) (63.64%)
    unit cell:
       5.504(18)  5.480(10) 13.04(4)       
      89.29(19)  88.9(2)    89.7(2)  
      V = 393(2) 
    unit cell:
       5.518(8)  5.518(15) 12.92(7)       
      90.0      90.0       90.0     
      V = 393(3) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 20
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Mon May 08 19:20:37 2017)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: INTENSITY ANALYSIS (Mon May 08 19:20:37 2017)
*******************************************************************************************************

AUTO INFO: Intensity data analysis started at Mon May 08 19:20:37 2017
AUTO INFO: system gain  90.000, electrons/ADU 2.10
HKL list info: 343 refl (0 shortened)
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
AUTO INFO: 4 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   1.937   1.937  261.5 100.0        1 261.481        0.0
       1   1.717   1.717   42.8 100.0        1  42.803        0.6
       1   0.906   0.906   15.7 100.0        1  15.721        4.5
       1   0.869   0.869   51.2 100.0        1  51.167        0.4
All:
       4   1.937   0.869   92.8 100.0        4  92.793        0.1
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   1.937   1.937  261.5 100.0        1 261.481        0.0
       2   1.937   1.717  152.1 100.0        2 152.142        0.0
       3   1.937   0.906  106.7 100.0        3 106.668        0.1
       4   1.937   0.869   92.8 100.0        4  92.793        0.1
All:
       4   1.937   0.869   92.8 100.0        4  92.793        0.1
To 0.9 Ang:
       3   1.937   0.906  106.7 100.0        3 106.668        0.1
To 1.0 Ang:
       2   1.937   1.717  152.1 100.0        2 152.142        0.0
User settings: From 1000.000 to 0.800 Ang:
       4   1.937   0.869   92.8 100.0        4  92.793        0.1
AUTO INFO: Circle integration min=3 max=15 aver=12.75
//-------------------------------------------------------------------//
//---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------//
//-------------------------------------------------------------------//
? TID ERROR: Too few reflections: 4 cannot construct resolution ranges (iresolutionrangesforhkldifflimit) in difflimit.cpp
AUTO INFO: Intensity check ended at Mon May 08 19:20:37 2017

*******************************************************************************************************
		Auto analyse stage: 2D MOSAICITY (Mon May 08 19:20:37 2017)
*******************************************************************************************************


Average 2D mosaicity: 1.469  0.888 - obtained from 34 reflection(s)


*******************************************************************************************************
		Auto analyse stage: STRATEGY (Mon May 08 19:20:37 2017)
*******************************************************************************************************


-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: mmm, Friedel couples equivalent: TRUE,absence type: C
DD: 55.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 1.00
e1: 1.47, e2: 0.89, e3: 1.18, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
  0.078559 -0.015650 -0.042613 
 -0.099665 -0.039852 -0.030143 
 -0.022453  0.122136 -0.015296 

UM S 7.8559323E-002 -1.5650493E-002 -4.2612936E-002 -9.9664612E-002 -3.9851686E-002 -3.0143188E-002 -2.2452872E-002 1.2213630E-001 -1.5295783E-002
"strategy, constraint" direct lattice  (a, b, c) = (5.504, 5.480, 13.041), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
dd: 55.00

detector rims:
for theta  12.37:(16,16) (256,12) (512,16) (768,16) (1005,19) (1007,512) (1005,1005) (768,1008) (512,1008) (256,1012) (18,1008) (10,512) 
for theta -11.35:(19,19) (256,16) (512,16) (768,12) (1008,16) (1014,512) (1008,1008) (768,1010) (512,1008) (256,1008) (21,1005) (17,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 32
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 320

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  255/257, possible completeness: 99.22%
# seeds in decision tree: 320
# kappa constr seeds in decision tree: 24
# axis seeds in decision tree: 32

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37    77.00  -180.00   -21.00    91.00   112.00     ---        1.00
  2   O     0.00   -11.35   178.00   -90.00  -100.00   -34.00    66.00     ---        1.00

 2 runs, 178.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00   -11.35   178.00   -90.00   -60.00   -34.00    26.00     ---        1.00
  2   O     0.00    12.37    77.00  -180.00    50.00    91.00    41.00     ---        1.00
  3   O     0.00    12.37    77.00  -180.00   -18.00    29.00    47.00     ---        1.00

 3 runs, 114.00 deg

TIME PREDICTION INFO:
suggested exposure time: 2.00, diffraction limit: 0.87
DELETE INFO: Deleting strattmp files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7*.strattmp)

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:20:39 2017)
*******************************************************************************************************

AUTO INFO: 60 peaks in the peak location table
60 peak locations are merged to 25 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 25 unindexed peaks to the CrysAlis peak table (25 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:20:39 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
120 peak differences on 3 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267639!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 120(sub) 120(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00009
Make T-vectors: 1.48695
Make unit cell: 0.01606
Primitive unit cell refinement
UB fit with 54 obs out of 120 (total:120,skipped:0) (45.00%)
   UB - matrix:
      -0.062306   -0.094733    0.043246   (  0.000390    0.000163    0.000130 )
       0.139414    0.060010    0.029033   (  0.000641    0.000268    0.000213 )
      -0.100327    0.144711    0.015430   (  0.000333    0.000139    0.000111 )
   M - matrix:
       0.033384   -0.000250   -0.000195   (  0.000197    0.000083    0.000042 )
      -0.000250    0.033517   -0.000122   (  0.000083    0.000060    0.000026 )
      -0.000195   -0.000122    0.002951   (  0.000042    0.000026    0.000017 )
    unit cell:
       3.883(11)  3.875(7) 13.06(3)        
      89.29(17)  88.9(2)   89.56(18) 
      V = 196.4(8) 
   No constraint
   UB - matrix:
       0.078631    0.016369    0.043180   (  0.000171    0.000185    0.000112 )
      -0.099473    0.039884    0.028897   (  0.000274    0.000295    0.000179 )
      -0.022068   -0.122564    0.015441   (  0.000181    0.000195    0.000118 )
   M - matrix:
       0.016565    0.000024    0.000180   (  0.000061    0.000041    0.000023 )
       0.000024    0.016881   -0.000033   (  0.000041    0.000054    0.000020 )
       0.000180   -0.000033    0.002938   (  0.000023    0.000020    0.000015 )
   Constraint
   UB - matrix:
       0.078631    0.016369    0.043180   (  0.000171    0.000185    0.000112 )
      -0.099473    0.039884    0.028897   (  0.000274    0.000295    0.000179 )
      -0.022068   -0.122564    0.015441   (  0.000181    0.000195    0.000118 )
   M - matrix:
       0.016653    0.000000    0.000139   (  0.000042    0.000000    0.000028 )
       0.000000    0.016875    0.000000   (  0.000000    0.000058    0.000000 )
       0.000139    0.000000    0.002987   (  0.000028    0.000000    0.000027 )
UB fit with 56 obs out of 120 (total:120,skipped:0) (46.67%)
    unit cell:
       5.513(13)  5.459(9) 13.09(3)        
      89.73(15)  91.48(18) 90.09(16) 
      V = 394(1) 
    unit cell:
       5.517(7)  5.480(9) 13.03(6)       
      90.0      91.1(2)   90.0     
      V = 394(2) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267640!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 291(sub) 17(all), oC(13, 4)    5.48    5.48   12.99  89.35  89.07  89.82 pr:    195.13, r:     390.26
UM TTTSOLUTION  2:   2 272(sub) 16(all), mP(33, 1)    3.89   11.62   13.09  90.25  91.66  89.98 pr:    591.59, r:     591.59
UM TTTSOLUTION  3:   3 224(sub) 15(all), aP(31, 0)    3.89   15.17   17.40  72.52  89.13  88.77 pr:    979.58, r:     979.58
Peak table: 500(sub) 25(all)
Best cell:   291 indexed, Niggli oC(13, 4):     5.48     5.48    12.99    89.35    89.07    89.82 prim:    195.13, red:     390.26
UM TTTSOLUTION  1:   4 291(sub) 17(all), oC(13, 4)    5.48    5.48   12.99  89.35  89.07  89.82 pr:    195.13, r:     390.26
UM TTTSOLUTION  2:   5 272(sub) 16(all), mP(33, 1)    3.89   11.62   13.09  90.25  91.66  89.98 pr:    591.59, r:     591.59
UM TTTSOLUTION  3:   6 224(sub) 15(all), aP(31, 0)    3.89   15.17   17.40  72.52  89.13  88.77 pr:    979.58, r:     979.58
Peak table: 500(sub) 25(all)
Best cell:   291 indexed, Niggli oC(13, 4):     5.48     5.48    12.99    89.35    89.07    89.82 prim:    195.13, red:     390.26
UM TTTSOLUTION  1:   7 291(sub) 17(all), oC(13, 4)    5.48    5.48   12.99  89.35  89.07  89.82 pr:    195.13, r:     390.26
UM TTTSOLUTION  2:   8 272(sub) 16(all), mP(33, 1)    3.89   11.62   13.09  90.25  91.66  89.98 pr:    591.59, r:     591.59
UM TTTSOLUTION  3:   9 224(sub) 15(all), aP(31, 0)    3.89   15.17   17.40  72.52  89.13  88.77 pr:    979.58, r:     979.58
Peak table: 500(sub) 25(all)
Best cell:   291 indexed, Niggli oC(13, 4):     5.48     5.48    12.99    89.35    89.07    89.82 prim:    195.13, red:     390.26
UM TTTSOLUTION  1:  10 291(sub) 17(all), oC(13, 4)    5.48    5.48   12.99  89.35  89.07  89.82 pr:    195.13, r:     390.26
UM TTTSOLUTION  2:  11 272(sub) 16(all), mP(33, 1)    3.89   11.62   13.09  90.25  91.66  89.98 pr:    591.59, r:     591.59
UM TTTSOLUTION  3:  12 224(sub) 15(all), aP(31, 0)    3.89   15.17   17.40  72.52  89.13  88.77 pr:    979.58, r:     979.58
Peak table: 500(sub) 25(all)
Best cell:   291 indexed, Niggli oC(13, 4):     5.48     5.48    12.99    89.35    89.07    89.82 prim:    195.13, red:     390.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 291(sub) 17(all), oC(13, 4)    5.48    5.48   12.99  89.35  89.07  89.82 pr:    195.13, r:     390.26
UM TTTSOLUTION  2:  14 272(sub) 16(all), mP(33, 1)    3.89   11.62   13.09  90.25  91.66  89.98 pr:    591.59, r:     591.59
UM TTTSOLUTION  3:  15 224(sub) 15(all), aP(31, 0)    3.89   15.17   17.40  72.52  89.13  88.77 pr:    979.58, r:     979.58
Peak table: 500(sub) 25(all)
Best cell:   291 indexed, Niggli oC(13, 4):     5.48     5.48    12.99    89.35    89.07    89.82 prim:    195.13, red:     390.26
UM TTTSOLUTION  1:  16 291(sub) 17(all), oC(13, 4)    5.48    5.48   12.99  89.35  89.07  89.82 pr:    195.13, r:     390.26
UM TTTSOLUTION  2:  17 272(sub) 16(all), mP(33, 1)    3.89   11.62   13.09  90.25  91.66  89.98 pr:    591.59, r:     591.59
UM TTTSOLUTION  3:  18 224(sub) 15(all), aP(31, 0)    3.89   15.17   17.40  72.52  89.13  88.77 pr:    979.58, r:     979.58
Peak table: 500(sub) 25(all)
Best cell:   291 indexed, Niggli oC(13, 4):     5.48     5.48    12.99    89.35    89.07    89.82 prim:    195.13, red:     390.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 291(sub) 17(all), oC(13, 4)    5.48    5.48   12.99  89.35  89.07  89.82 pr:    195.13, r:     390.26
UM TTTSOLUTION  2:  20 272(sub) 16(all), mP(33, 1)    3.89   11.62   13.09  90.25  91.66  89.98 pr:    591.59, r:     591.59
UM TTTSOLUTION  3:  21 224(sub) 15(all), aP(31, 0)    3.89   15.17   17.40  72.52  89.13  88.77 pr:    979.58, r:     979.58
Peak table: 500(sub) 25(all)
Best cell:   291 indexed, Niggli oC(13, 4):     5.48     5.48    12.99    89.35    89.07    89.82 prim:    195.13, red:     390.26
UM TTTSOLUTION  1:  22 291(sub) 17(all), oC(13, 4)    5.48    5.48   12.99  89.35  89.07  89.82 pr:    195.13, r:     390.26
UM TTTSOLUTION  2:  23 272(sub) 16(all), mP(33, 1)    3.89   11.62   13.09  90.25  91.66  89.98 pr:    591.59, r:     591.59
UM TTTSOLUTION  3:  24 224(sub) 15(all), aP(31, 0)    3.89   15.17   17.40  72.52  89.13  88.77 pr:    979.58, r:     979.58
Peak table: 500(sub) 25(all)
Best cell:   291 indexed, Niggli oC(13, 4):     5.48     5.48    12.99    89.35    89.07    89.82 prim:    195.13, red:     390.26
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 291(sub) 17(all), oC(13, 4)    5.48    5.48   12.99  89.35  89.07  89.82 pr:    195.13, r:     390.26
UM TTTSOLUTION  2:  26 272(sub) 16(all), mP(33, 1)    3.89   11.62   13.09  90.25  91.66  89.98 pr:    591.59, r:     591.59
UM TTTSOLUTION  3:  27 224(sub) 15(all), aP(31, 0)    3.89   15.17   17.40  72.52  89.13  88.77 pr:    979.58, r:     979.58
Peak table: 500(sub) 25(all)
Best cell:   291 indexed, Niggli oC(13, 4):     5.48     5.48    12.99    89.35    89.07    89.82 prim:    195.13, red:     390.26
UM TTTSOLUTION  1:  28 291(sub) 17(all), oC(13, 4)    5.48    5.48   12.99  89.35  89.07  89.82 pr:    195.13, r:     390.26
UM TTTSOLUTION  2:  29 272(sub) 16(all), mP(33, 1)    3.89   11.62   13.09  90.25  91.66  89.98 pr:    591.59, r:     591.59
UM TTTSOLUTION  3:  30 224(sub) 15(all), aP(31, 0)    3.89   15.17   17.40  72.52  89.13  88.77 pr:    979.58, r:     979.58
Peak table: 500(sub) 25(all)
Best cell:   291 indexed, Niggli oC(13, 4):     5.48     5.48    12.99    89.35    89.07    89.82 prim:    195.13, red:     390.26
Make subset: 0.00123
Make T-vectors: 5.39770
Make unit cell: 0.30068
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 17 obs out of 25 (total:25,skipped:0) (68.00%)
   UB - matrix:
       0.094573    0.062328   -0.043263   (  0.000339    0.000467    0.000204 )
      -0.060483   -0.139484   -0.029209   (  0.000418    0.000575    0.000251 )
      -0.144702    0.099601   -0.015781   (  0.000175    0.000240    0.000105 )
   M - matrix:
       0.033541   -0.000082   -0.000041   (  0.000096    0.000092    0.000035 )
      -0.000082    0.033261   -0.000194   (  0.000092    0.000177    0.000047 )
      -0.000041   -0.000194    0.002974   (  0.000035    0.000047    0.000023 )
    unit cell:
       3.873(8)  3.890(11) 13.01(4)       
      88.9(2)   89.8(2)    89.9(2)  
      V = 196.0(10) 
Primitive unit cell refinement
UB fit with 17 obs out of 25 (total:25,skipped:0) (68.00%)
   UB - matrix:
       0.094573    0.062328   -0.043263   (  0.000339    0.000467    0.000204 )
      -0.060483   -0.139484   -0.029209   (  0.000418    0.000575    0.000251 )
      -0.144702    0.099601   -0.015781   (  0.000175    0.000240    0.000105 )
   M - matrix:
       0.033541   -0.000082   -0.000041   (  0.000096    0.000092    0.000035 )
      -0.000082    0.033261   -0.000194   (  0.000092    0.000177    0.000047 )
      -0.000041   -0.000194    0.002974   (  0.000035    0.000047    0.000023 )
    unit cell:
       3.873(8)  3.890(11) 13.01(4)       
      88.9(2)   89.8(2)    89.9(2)  
      V = 196.0(10) 
   No constraint
   UB - matrix:
       0.078450   -0.016123   -0.043263   (  0.000287    0.000290    0.000204 )
      -0.099983   -0.039500   -0.029209   (  0.000353    0.000357    0.000251 )
      -0.022551    0.122151   -0.015781   (  0.000148    0.000149    0.000105 )
   M - matrix:
       0.016660   -0.000070   -0.000118   (  0.000084    0.000048    0.000034 )
      -0.000070    0.016741   -0.000076   (  0.000048    0.000047    0.000023 )
      -0.000118   -0.000076    0.002974   (  0.000034    0.000023    0.000023 )
   Constraint
   UB - matrix:
       0.078450   -0.016123   -0.043263   (  0.000287    0.000290    0.000204 )
      -0.099983   -0.039500   -0.029209   (  0.000353    0.000357    0.000251 )
      -0.022551    0.122151   -0.015781   (  0.000148    0.000149    0.000105 )
   M - matrix:
       0.016769    0.000000    0.000000   (  0.000029    0.000000    0.000000 )
       0.000000    0.016773    0.000000   (  0.000000    0.000047    0.000000 )
       0.000000    0.000000    0.003036   (  0.000000    0.000000    0.000012 )
UB fit with 17 obs out of 25 (total:25,skipped:0) (68.00%)
    unit cell:
       5.496(18)  5.482(8) 13.01(4)        
      89.38(18)  89.0(3)   89.75(19) 
      V = 392(2) 
    unit cell:
       5.505(5)  5.504(8) 12.94(2)       
      90.0      90.0      90.0     
      V = 392(1) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 23
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Mon May 08 19:20:46 2017)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: INTENSITY ANALYSIS (Mon May 08 19:20:46 2017)
*******************************************************************************************************

AUTO INFO: Intensity data analysis started at Mon May 08 19:20:46 2017
AUTO INFO: system gain  90.000, electrons/ADU 2.10
HKL list info: 364 refl (0 shortened)
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
AUTO INFO: 11 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   1.936   1.936  278.3 100.0        1 278.276        0.0
       1   1.718   1.718   42.8 100.0        1  42.803        0.6
       1   1.605   1.605  130.1 100.0        1 130.052        0.1
       1   1.370   1.370  188.1 100.0        1 188.080        0.0
       1   1.285   1.285   25.4 100.0        1  25.431        1.7
       1   1.179   1.179   27.9 100.0        1  27.950        1.4
       1   0.989   0.989   65.4 100.0        1  65.360        0.3
       1   0.938   0.938   13.8 100.0        1  13.832        5.9
       1   0.905   0.905   15.7 100.0        1  15.721        4.5
       2   0.868   0.813   31.3 100.0        2  31.308        1.1
All:
      11   1.936   0.813   77.3 100.0       11  77.284        0.2
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   1.936   1.936  278.3 100.0        1 278.276        0.0
       2   1.936   1.718  160.5 100.0        2 160.540        0.0
       3   1.936   1.605  150.4 100.0        3 150.377        0.0
       4   1.936   1.370  159.8 100.0        4 159.803        0.0
       5   1.936   1.285  132.9 100.0        5 132.929        0.1
       6   1.936   1.179  115.4 100.0        6 115.432        0.1
       7   1.936   0.989  108.3 100.0        7 108.279        0.1
       8   1.936   0.938   96.5 100.0        8  96.473        0.1
       9   1.936   0.905   87.5 100.0        9  87.501        0.1
      11   1.936   0.813   77.3 100.0       11  77.284        0.2
All:
      11   1.936   0.813   77.3 100.0       11  77.284        0.2
To 0.9 Ang:
       9   1.936   0.905   87.5 100.0        9  87.501        0.1
To 1.0 Ang:
       6   1.936   1.179  115.4 100.0        6 115.432        0.1
User settings: From 1000.000 to 0.800 Ang:
      11   1.936   0.813   77.3 100.0       11  77.284        0.2
AUTO INFO: Circle integration min=3 max=15 aver=12.21
//-------------------------------------------------------------------//
//---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------//
//-------------------------------------------------------------------//
VISIBLE RANGE (I/SIG>2):
 #refl    11, #ranges:   1, res limit:   0.81
TOTAL RANGE:
 #refl    11, #ranges:   1, res limit:   0.81
CHEMICAL FORMULA (Z number considered)
K2 Ca2 Fe5 As5 
f000: 373
AUTO INFO: Intensity check ended at Mon May 08 19:20:46 2017

*******************************************************************************************************
		Auto analyse stage: 2D MOSAICITY (Mon May 08 19:20:46 2017)
*******************************************************************************************************


Average 2D mosaicity: 1.451  0.871 - obtained from 52 reflection(s)


*******************************************************************************************************
		Auto analyse stage: STRATEGY (Mon May 08 19:20:47 2017)
*******************************************************************************************************


-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: mmm, Friedel couples equivalent: TRUE,absence type: C
DD: 55.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 1.00
e1: 1.45, e2: 0.87, e3: 1.16, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
  0.078445 -0.015792 -0.042787 
 -0.099976 -0.039918 -0.030103 
 -0.022549  0.122049 -0.015382 

UM S 7.8444733E-002 -1.5791825E-002 -4.2786692E-002 -9.9976144E-002 -3.9918373E-002 -3.0102643E-002 -2.2549108E-002 1.2204915E-001 -1.5381742E-002
"strategy, constraint" direct lattice  (a, b, c) = (5.496, 5.482, 13.008), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
dd: 55.00

detector rims:
for theta  12.37:(16,16) (256,12) (512,16) (768,16) (1005,19) (1008,512) (1005,1005) (768,1008) (512,1008) (256,1012) (18,1008) (10,512) 
for theta -11.35:(19,19) (256,16) (512,16) (768,12) (1008,16) (1014,512) (1008,1008) (768,1010) (512,1008) (256,1008) (21,1005) (16,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 32
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 320

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  255/257, possible completeness: 99.22%
# seeds in decision tree: 320
# kappa constr seeds in decision tree: 24
# axis seeds in decision tree: 32

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00   -11.35    77.00    60.00   -45.00    67.00   112.00     ---        1.00
  2   O     0.00    12.37    77.00  -180.00   -21.00    91.00   112.00     ---        1.00

 2 runs, 224.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00   -11.35    77.00    60.00   -45.00    25.00    70.00     ---        1.00
  2   O     0.00    12.37    77.00  -180.00   -15.00    28.00    43.00     ---        1.00

 2 runs, 113.00 deg

TIME PREDICTION INFO:
suggested exposure time: 2.00, diffraction limit: 0.81
DELETE INFO: Deleting strattmp files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7*.strattmp)

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:20:52 2017)
*******************************************************************************************************

AUTO INFO: 75 peaks in the peak location table
75 peak locations are merged to 29 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 29 unindexed peaks to the CrysAlis peak table (29 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:20:52 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
135 peak differences on 4 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267652!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 135(sub) 135(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00010
Make T-vectors: 1.81228
Make unit cell: 0.01648
Primitive unit cell refinement
UB fit with 65 obs out of 135 (total:135,skipped:0) (48.15%)
   UB - matrix:
       0.094776    0.063082   -0.043195   (  0.000216    0.000514    0.000190 )
      -0.060388   -0.139091   -0.029036   (  0.000224    0.000534    0.000198 )
      -0.144571    0.099232   -0.015701   (  0.000251    0.000599    0.000221 )
   M - matrix:
       0.033530    0.000032   -0.000071   (  0.000088    0.000113    0.000040 )
       0.000032    0.033173   -0.000244   (  0.000113    0.000201    0.000047 )
      -0.000071   -0.000244    0.002955   (  0.000040    0.000047    0.000021 )
    unit cell:
       3.874(10)  3.896(11) 13.05(4)       
      88.6(2)    89.6(2)    90.0(2)  
      V = 196.9(10) 
   No constraint
   UB - matrix:
       0.079025    0.015729    0.043102   (  0.000312    0.000235    0.000189 )
      -0.099625    0.039278    0.029052   (  0.000295    0.000223    0.000179 )
      -0.022533   -0.122002    0.015696   (  0.000343    0.000259    0.000208 )
   M - matrix:
       0.016678    0.000079    0.000158   (  0.000078    0.000053    0.000029 )
       0.000079    0.016675   -0.000096   (  0.000053    0.000066    0.000029 )
       0.000158   -0.000096    0.002948   (  0.000029    0.000029    0.000020 )
   Constraint
   UB - matrix:
       0.079025    0.015729    0.043102   (  0.000312    0.000235    0.000189 )
      -0.099625    0.039278    0.029052   (  0.000295    0.000223    0.000179 )
      -0.022533   -0.122002    0.015696   (  0.000343    0.000259    0.000208 )
   M - matrix:
       0.016653    0.000000    0.000156   (  0.000043    0.000000    0.000027 )
       0.000000    0.016902    0.000000   (  0.000000    0.000054    0.000000 )
       0.000156    0.000000    0.002972   (  0.000027    0.000000    0.000021 )
UB fit with 64 obs out of 135 (total:135,skipped:0) (47.41%)
    unit cell:
       5.494(15)  5.493(13) 13.07(4)       
      89.2(2)    91.3(2)    90.3(2)  
      V = 394(2) 
    unit cell:
       5.517(7)  5.474(9) 13.06(4)       
      90.0      91.3(2)   90.0     
      V = 394(2) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267654!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 255(sub) 21(all), aP(44, 0)    5.50    8.66   13.57  96.88 100.42 108.09 pr:    593.46, r:     593.46
UM TTTSOLUTION  2:   2 223(sub) 19(all), aP(44, 0)    8.65    8.69   13.49  96.56 105.05  90.07 pr:    973.37, r:     973.37
UM TTTSOLUTION  3:   3 253(sub) 18(all), tP(11, 6)    3.88    3.88   13.05  91.00  90.24  90.12 pr:    196.03, r:     196.03
UM TTTSOLUTION  4:   4 224(sub) 14(all), oF(26, 5)    7.75   15.54   25.82  89.30  90.30  90.15 pr:    776.94, r:    3107.76
UM TTTSOLUTION  5:   5 205(sub) 14(all), oC(40, 4)    7.74   26.04    3.88  89.13  89.86  90.12 pr:    390.62, r:     781.23
Peak table: 500(sub) 29(all)
Best cell:   255 indexed, Niggli aP(44, 0):     5.50     8.66    13.57    96.88   100.42   108.09 prim:    593.46, red:     593.46
UM TTTSOLUTION  1:   6 255(sub) 21(all), aP(44, 0)    5.50    8.66   13.57  96.88 100.42 108.09 pr:    593.46, r:     593.46
UM TTTSOLUTION  2:   7 223(sub) 19(all), aP(44, 0)    8.65    8.69   13.49  96.56 105.05  90.07 pr:    973.37, r:     973.37
UM TTTSOLUTION  3:   8 253(sub) 18(all), tP(11, 6)    3.88    3.88   13.05  91.00  90.24  90.12 pr:    196.03, r:     196.03
UM TTTSOLUTION  4:   9 224(sub) 14(all), oF(26, 5)    7.75   15.54   25.82  89.30  90.30  90.15 pr:    776.94, r:    3107.76
UM TTTSOLUTION  5:  10 205(sub) 14(all), oC(40, 4)    7.74   26.04    3.88  89.13  89.86  90.12 pr:    390.62, r:     781.23
Peak table: 500(sub) 29(all)
Best cell:   255 indexed, Niggli aP(44, 0):     5.50     8.66    13.57    96.88   100.42   108.09 prim:    593.46, red:     593.46
UM TTTSOLUTION  1:  11 255(sub) 21(all), aP(44, 0)    5.50    8.66   13.57  96.88 100.42 108.09 pr:    593.46, r:     593.46
UM TTTSOLUTION  2:  12 223(sub) 19(all), aP(44, 0)    8.65    8.69   13.49  96.56 105.05  90.07 pr:    973.37, r:     973.37
UM TTTSOLUTION  3:  13 253(sub) 18(all), tP(11, 6)    3.88    3.88   13.05  91.00  90.24  90.12 pr:    196.03, r:     196.03
UM TTTSOLUTION  4:  14 224(sub) 14(all), oF(26, 5)    7.75   15.54   25.82  89.30  90.30  90.15 pr:    776.94, r:    3107.76
UM TTTSOLUTION  5:  15 205(sub) 14(all), oC(40, 4)    7.74   26.04    3.88  89.13  89.86  90.12 pr:    390.62, r:     781.23
Peak table: 500(sub) 29(all)
Best cell:   255 indexed, Niggli aP(44, 0):     5.50     8.66    13.57    96.88   100.42   108.09 prim:    593.46, red:     593.46
UM TTTSOLUTION  1:  16 255(sub) 21(all), aP(44, 0)    5.50    8.66   13.57  96.88 100.42 108.09 pr:    593.46, r:     593.46
UM TTTSOLUTION  2:  17 223(sub) 19(all), aP(44, 0)    8.65    8.69   13.49  96.56 105.05  90.07 pr:    973.37, r:     973.37
UM TTTSOLUTION  3:  18 253(sub) 18(all), tP(11, 6)    3.88    3.88   13.05  91.00  90.24  90.12 pr:    196.03, r:     196.03
UM TTTSOLUTION  4:  19 224(sub) 14(all), oF(26, 5)    7.75   15.54   25.82  89.30  90.30  90.15 pr:    776.94, r:    3107.76
UM TTTSOLUTION  5:  20 205(sub) 14(all), oC(40, 4)    7.74   26.04    3.88  89.13  89.86  90.12 pr:    390.62, r:     781.23
Peak table: 500(sub) 29(all)
Best cell:   255 indexed, Niggli aP(44, 0):     5.50     8.66    13.57    96.88   100.42   108.09 prim:    593.46, red:     593.46
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 255(sub) 21(all), aP(44, 0)    5.50    8.66   13.57  96.88 100.42 108.09 pr:    593.46, r:     593.46
UM TTTSOLUTION  2:  22 223(sub) 19(all), aP(44, 0)    8.65    8.69   13.49  96.56 105.05  90.07 pr:    973.37, r:     973.37
UM TTTSOLUTION  3:  23 253(sub) 18(all), tP(11, 6)    3.88    3.88   13.05  91.00  90.24  90.12 pr:    196.03, r:     196.03
UM TTTSOLUTION  4:  24 224(sub) 14(all), oF(26, 5)    7.75   15.54   25.82  89.30  90.30  90.15 pr:    776.94, r:    3107.76
UM TTTSOLUTION  5:  25 205(sub) 14(all), oC(40, 4)    7.74   26.04    3.88  89.13  89.86  90.12 pr:    390.62, r:     781.23
Peak table: 500(sub) 29(all)
Best cell:   255 indexed, Niggli aP(44, 0):     5.50     8.66    13.57    96.88   100.42   108.09 prim:    593.46, red:     593.46
UM TTTSOLUTION  1:  26 255(sub) 21(all), aP(44, 0)    5.50    8.66   13.57  96.88 100.42 108.09 pr:    593.46, r:     593.46
UM TTTSOLUTION  2:  27 223(sub) 19(all), aP(44, 0)    8.65    8.69   13.49  96.56 105.05  90.07 pr:    973.37, r:     973.37
UM TTTSOLUTION  3:  28 253(sub) 18(all), tP(11, 6)    3.88    3.88   13.05  91.00  90.24  90.12 pr:    196.03, r:     196.03
UM TTTSOLUTION  4:  29 224(sub) 14(all), oF(26, 5)    7.75   15.54   25.82  89.30  90.30  90.15 pr:    776.94, r:    3107.76
UM TTTSOLUTION  5:  30 205(sub) 14(all), oC(40, 4)    7.74   26.04    3.88  89.13  89.86  90.12 pr:    390.62, r:     781.23
Peak table: 500(sub) 29(all)
Best cell:   255 indexed, Niggli aP(44, 0):     5.50     8.66    13.57    96.88   100.42   108.09 prim:    593.46, red:     593.46
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 255(sub) 21(all), aP(44, 0)    5.50    8.66   13.57  96.88 100.42 108.09 pr:    593.46, r:     593.46
UM TTTSOLUTION  2:  32 223(sub) 19(all), aP(44, 0)    8.65    8.69   13.49  96.56 105.05  90.07 pr:    973.37, r:     973.37
UM TTTSOLUTION  3:  33 253(sub) 18(all), tP(11, 6)    3.88    3.88   13.05  91.00  90.24  90.12 pr:    196.03, r:     196.03
UM TTTSOLUTION  4:  34 224(sub) 14(all), oF(26, 5)    7.75   15.54   25.82  89.30  90.30  90.15 pr:    776.94, r:    3107.76
UM TTTSOLUTION  5:  35 205(sub) 14(all), oC(40, 4)    7.74   26.04    3.88  89.13  89.86  90.12 pr:    390.62, r:     781.23
Peak table: 500(sub) 29(all)
Best cell:   255 indexed, Niggli aP(44, 0):     5.50     8.66    13.57    96.88   100.42   108.09 prim:    593.46, red:     593.46
UM TTTSOLUTION  1:  36 255(sub) 21(all), aP(44, 0)    5.50    8.66   13.57  96.88 100.42 108.09 pr:    593.46, r:     593.46
UM TTTSOLUTION  2:  37 223(sub) 19(all), aP(44, 0)    8.65    8.69   13.49  96.56 105.05  90.07 pr:    973.37, r:     973.37
UM TTTSOLUTION  3:  38 253(sub) 18(all), tP(11, 6)    3.88    3.88   13.05  91.00  90.24  90.12 pr:    196.03, r:     196.03
UM TTTSOLUTION  4:  39 224(sub) 14(all), oF(26, 5)    7.75   15.54   25.82  89.30  90.30  90.15 pr:    776.94, r:    3107.76
UM TTTSOLUTION  5:  40 205(sub) 14(all), oC(40, 4)    7.74   26.04    3.88  89.13  89.86  90.12 pr:    390.62, r:     781.23
Peak table: 500(sub) 29(all)
Best cell:   255 indexed, Niggli aP(44, 0):     5.50     8.66    13.57    96.88   100.42   108.09 prim:    593.46, red:     593.46
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 255(sub) 21(all), aP(44, 0)    5.50    8.66   13.57  96.88 100.42 108.09 pr:    593.46, r:     593.46
UM TTTSOLUTION  2:  42 223(sub) 19(all), aP(44, 0)    8.65    8.69   13.49  96.56 105.05  90.07 pr:    973.37, r:     973.37
UM TTTSOLUTION  3:  43 253(sub) 18(all), tP(11, 6)    3.88    3.88   13.05  91.00  90.24  90.12 pr:    196.03, r:     196.03
UM TTTSOLUTION  4:  44 224(sub) 14(all), oF(26, 5)    7.75   15.54   25.82  89.30  90.30  90.15 pr:    776.94, r:    3107.76
UM TTTSOLUTION  5:  45 205(sub) 14(all), oC(40, 4)    7.74   26.04    3.88  89.13  89.86  90.12 pr:    390.62, r:     781.23
Peak table: 500(sub) 29(all)
Best cell:   255 indexed, Niggli aP(44, 0):     5.50     8.66    13.57    96.88   100.42   108.09 prim:    593.46, red:     593.46
UM TTTSOLUTION  1:  46 255(sub) 21(all), aP(44, 0)    5.50    8.66   13.57  96.88 100.42 108.09 pr:    593.46, r:     593.46
UM TTTSOLUTION  2:  47 223(sub) 19(all), aP(44, 0)    8.65    8.69   13.49  96.56 105.05  90.07 pr:    973.37, r:     973.37
UM TTTSOLUTION  3:  48 253(sub) 18(all), tP(11, 6)    3.88    3.88   13.05  91.00  90.24  90.12 pr:    196.03, r:     196.03
UM TTTSOLUTION  4:  49 224(sub) 14(all), oF(26, 5)    7.75   15.54   25.82  89.30  90.30  90.15 pr:    776.94, r:    3107.76
UM TTTSOLUTION  5:  50 205(sub) 14(all), oC(40, 4)    7.74   26.04    3.88  89.13  89.86  90.12 pr:    390.62, r:     781.23
Peak table: 500(sub) 29(all)
Best cell:   255 indexed, Niggli aP(44, 0):     5.50     8.66    13.57    96.88   100.42   108.09 prim:    593.46, red:     593.46
Make subset: 0.00121
Make T-vectors: 4.96521
Make unit cell: 0.18001
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 21 obs out of 29 (total:29,skipped:0) (72.41%)
   UB - matrix:
       0.044127   -0.025112   -0.043197   (  0.000395    0.000219    0.000177 )
      -0.132412   -0.035673   -0.028802   (  0.000814    0.000452    0.000364 )
       0.007732    0.076209   -0.015755   (  0.000209    0.000116    0.000094 )
   M - matrix:
       0.019540    0.004205    0.001786   (  0.000218    0.000070    0.000057 )
       0.004205    0.007711    0.000912   (  0.000070    0.000038    0.000022 )
       0.001786    0.000912    0.002944   (  0.000057    0.000022    0.000026 )
    unit cell:
       5.50(3)   8.662(16)  13.55(5)       
      97.0(2)  100.6(4)    108.2(3)  
      V = 591(4) 
Primitive unit cell refinement
UB fit with 21 obs out of 29 (total:29,skipped:0) (72.41%)
   UB - matrix:
       0.044127   -0.025112   -0.043197   (  0.000395    0.000219    0.000177 )
      -0.132412   -0.035673   -0.028802   (  0.000814    0.000452    0.000364 )
       0.007732    0.076209   -0.015755   (  0.000209    0.000116    0.000094 )
   M - matrix:
       0.019540    0.004205    0.001786   (  0.000218    0.000070    0.000057 )
       0.004205    0.007711    0.000912   (  0.000070    0.000038    0.000022 )
       0.001786    0.000912    0.002944   (  0.000057    0.000022    0.000026 )
    unit cell:
       5.50(3)   8.662(16)  13.55(5)       
      97.0(2)  100.6(4)    108.2(3)  
      V = 591(4) 
   UB - matrix:
       0.044127   -0.025112   -0.043197   (  0.000395    0.000219    0.000177 )
      -0.132412   -0.035673   -0.028802   (  0.000814    0.000452    0.000364 )
       0.007732    0.076209   -0.015755   (  0.000209    0.000116    0.000094 )
   M - matrix:
       0.019540    0.004205    0.001786   (  0.000218    0.000070    0.000057 )
       0.004205    0.007711    0.000912   (  0.000070    0.000038    0.000022 )
       0.001786    0.000912    0.002944   (  0.000057    0.000022    0.000026 )
UB fit with 21 obs out of 29 (total:29,skipped:0) (72.41%)
    unit cell:
       5.50(3)   8.662(16)  13.55(5)       
      97.0(2)  100.6(4)    108.2(3)  
      V = 591(4) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 27
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Mon May 08 19:20:59 2017)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: INTENSITY ANALYSIS (Mon May 08 19:20:59 2017)
*******************************************************************************************************

AUTO INFO: Intensity data analysis started at Mon May 08 19:20:59 2017
AUTO INFO: system gain  90.000, electrons/ADU 2.10
HKL list info: 597 refl (0 shortened)
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
AUTO INFO: 55 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       5   4.307   1.936   55.8  20.0        1 278.276        0.4
       5   1.913   1.643    4.4  40.0        2  10.857       58.7
       5   1.605   1.365   70.1  40.0        2 174.697        0.2
       5   1.310   1.277    7.2  20.0        1  31.982       21.7
       5   1.229   1.125   13.8  40.0        2  33.227        5.9
       5   1.076   1.046    1.3  20.0        1   5.185      686.4
       5   1.041   0.990   19.1  40.0        2  47.420        3.1
       5   0.982   0.938    2.8  20.0        1  13.832      142.5
       5   0.909   0.870    3.4  20.0        1  15.721       99.6
      10   0.867   0.762   11.1  30.0        3  35.731        9.2
All:
      55   4.307   0.762   18.2  29.1       16  61.537        3.4
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       5   4.307   1.936   55.8  20.0        1 278.276        0.4
      10   4.307   1.643   30.1  30.0        3  99.997        1.2
      15   4.307   1.365   43.4  33.3        5 129.877        0.6
      20   4.307   1.277   34.4  30.0        6 113.561        1.0
      25   4.307   1.125   30.3  32.0        8  93.477        1.2
      30   4.307   1.046   25.4  30.0        9  83.667        1.7
      35   4.307   0.990   24.5  31.4       11  77.077        1.9
      40   4.307   0.938   21.8  30.0       12  71.806        2.4
      45   4.307   0.870   19.8  28.9       13  67.492        2.9
      55   4.307   0.762   18.2  29.1       16  61.537        3.4
All:
      55   4.307   0.762   18.2  29.1       16  61.537        3.4
To 0.9 Ang:
      42   4.307   0.904   21.2  31.0       13  67.492        2.5
To 1.0 Ang:
      34   4.307   1.009   23.3  29.4       10  78.248        2.1
User settings: From 1000.000 to 0.800 Ang:
      50   4.307   0.813   20.0  32.0       16  61.537        2.8
AUTO INFO: Circle integration min=3 max=15 aver=6.11
//-------------------------------------------------------------------//
//---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------//
//-------------------------------------------------------------------//
VISIBLE RANGE (I/SIG>2):
 #refl    50, #ranges:   6, res limit:   0.81
TOTAL RANGE:
 #refl    50, #ranges:   6, res limit:   0.81
CHEMICAL FORMULA (Z number considered)
K2 Ca2 Fe7 As7 
f000: 491

LS: fit J with E2ref: J= S * F2/[exp(-2B*s2)*f(000)]
 S=0.6078, B=-10.1749


LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)

LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)
 A=930.3847, B=0.2660

AUTO INFO: Intensity check ended at Mon May 08 19:20:59 2017

*******************************************************************************************************
		Auto analyse stage: 2D MOSAICITY (Mon May 08 19:20:59 2017)
*******************************************************************************************************


Average 2D mosaicity: 1.514  0.843 - obtained from 67 reflection(s)


*******************************************************************************************************
		Auto analyse stage: STRATEGY (Mon May 08 19:21:00 2017)
*******************************************************************************************************


-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: 1, Friedel couples equivalent: TRUE,absence type: P
DD: 55.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 2.82
e1: 1.51, e2: 0.84, e3: 1.18, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
  0.044127 -0.025112 -0.043197 
 -0.132412 -0.035673 -0.028802 
  0.007732  0.076209 -0.015755 

UM S 4.4126704E-002 -2.5111546E-002 -4.3196907E-002 -1.3241163E-001 -3.5673116E-002 -2.8802091E-002 7.7322999E-003 7.6208528E-002 -1.5755259E-002
"strategy, constraint" direct lattice  (a, b, c) = (5.495, 8.662, 13.551), (alpha, beta, gamma) = (96.961, 100.618, 108.172)
dd: 55.00

detector rims:
for theta  12.37:(16,16) (256,12) (512,16) (768,16) (1005,19) (1007,512) (1005,1005) (768,1008) (512,1008) (256,1012) (18,1008) (10,512) 
for theta -11.35:(19,19) (256,16) (512,16) (768,12) (1008,16) (1014,512) (1008,1008) (768,1011) (512,1008) (256,1008) (21,1005) (17,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 8
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 296

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  2405/2408, possible completeness: 99.88%
# seeds in decision tree: 296
# kappa constr seeds in decision tree: 24
# axis seeds in decision tree: 8

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37    57.00  -150.00   -17.00    86.00   103.00     ---        2.82
  2   O     0.00   -11.35  -178.00   -60.00  -101.00   -35.00    66.00     ---        2.82
  3   O     0.00    12.37   178.00    30.00    35.00   102.00    67.00     ---        2.82
  4   O     0.00    12.37   -57.00    60.00   -62.00    42.00   104.00     ---        2.82
  5   O     0.00    12.37    77.00   -30.00   -21.00    91.00   112.00     ---        2.82

 5 runs, 452.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37   -57.00    60.00   -54.00    31.00    85.00     ---        2.82
  2   O     0.00    12.37    77.00   -30.00   -13.00    73.00    86.00     ---        2.82
  3   O     0.00    12.37    57.00  -150.00   -16.00    86.00   102.00     ---        2.82

 3 runs, 273.00 deg

TIME PREDICTION INFO:
suggested exposure time: 2.01, diffraction limit: 0.76
DELETE INFO: Deleting strattmp files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7*.strattmp)

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:21:06 2017)
*******************************************************************************************************

AUTO INFO: 93 peaks in the peak location table
93 peak locations are merged to 34 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 34 unindexed peaks to the CrysAlis peak table (34 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:21:07 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
156 peak differences on 5 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267667!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00013
Make T-vectors: 2.46429
Make unit cell: 0.01662
Primitive unit cell refinement
UB fit with 76 obs out of 156 (total:156,skipped:0) (48.72%)
   UB - matrix:
       0.044460   -0.025062   -0.043121   (  0.000381    0.000176    0.000153 )
      -0.133394   -0.036118   -0.029303   (  0.000612    0.000282    0.000245 )
       0.007475    0.076142   -0.015818   (  0.000401    0.000185    0.000161 )
   M - matrix:
       0.019826    0.004273    0.001874   (  0.000167    0.000055    0.000042 )
       0.004273    0.007730    0.000935   (  0.000055    0.000036    0.000019 )
       0.001874    0.000935    0.002968   (  0.000042    0.000019    0.000020 )
    unit cell:
       5.47(2)   8.66(2)  13.53(4)       
      97.0(2)  101.1(3)  108.2(3)  
      V = 586(3) 
   No constraint
   UB - matrix:
       0.008971   -0.078603   -0.034071   (  0.000041    0.000213    0.000137 )
      -0.003494    0.100239   -0.032708   (  0.000046    0.000242    0.000156 )
       0.046028    0.022743    0.030044   (  0.000043    0.000223    0.000143 )
   M - matrix:
       0.002211   -0.000009    0.001192   (  0.000004    0.000012    0.000007 )
      -0.000009    0.016744    0.000083   (  0.000012    0.000060    0.000023 )
       0.001192    0.000083    0.003133   (  0.000007    0.000023    0.000016 )
   Constraint
   UB - matrix:
       0.008971   -0.078603   -0.034071   (  0.000041    0.000213    0.000137 )
      -0.003494    0.100239   -0.032708   (  0.000046    0.000242    0.000156 )
       0.046028    0.022743    0.030044   (  0.000043    0.000223    0.000143 )
   M - matrix:
       0.002216    0.000000    0.001207   (  0.000006    0.000000    0.000012 )
       0.000000    0.016805    0.000000   (  0.000000    0.000056    0.000000 )
       0.001207    0.000000    0.003253   (  0.000012    0.000000    0.000036 )
UB fit with 54 obs out of 156 (total:156,skipped:0) (34.62%)
    unit cell:
      16.92(3)   5.482(13) 14.21(3)        
      90.8(2)  116.9(2)    89.58(16) 
      V = 1175(4) 
    unit cell:
      17.00(5)   5.514(9) 14.03(10)       
      90.0     116.7(6)   90.0      
      V = 1175(9) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267669!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 167(sub) 24(all), mI(39, 2)    7.76    3.87   13.25  89.31 106.94  89.80 pr:    190.48, r:     380.96
UM TTTSOLUTION  2:   2 161(sub) 23(all), mI(27, 2)   15.54    3.87   13.43  90.58 107.48  89.90 pr:    385.57, r:     771.14
UM TTTSOLUTION  3:   3 227(sub) 22(all), tI(15, 7)    3.87    3.88   12.69  89.78  89.31  89.88 pr:     95.31, r:     190.62
UM TTTSOLUTION  4:   4 160(sub) 19(all), mC(27, 2)   13.27    3.88   19.37  89.81 107.75  89.96 pr:    474.41, r:     948.82
UM TTTSOLUTION  5:   5 167(sub) 11(all), aP(31, 0)    2.50    3.64    3.88  89.00  86.87  73.51 pr:     33.76, r:      33.76
Peak table: 500(sub) 34(all)
Best cell:   167 indexed, Niggli mI(39, 2):     7.76     3.87    13.25    89.31   106.94    89.80 prim:    190.48, red:     380.96
UM TTTSOLUTION  1:   6 227(sub) 22(all), tI(15, 7)    3.87    3.88   12.69  89.78  89.31  89.88 pr:     95.31, r:     190.62
Peak table: 500(sub) 34(all)
Best cell:   227 indexed, Niggli tI(15, 7):     3.87     3.88    12.69    89.78    89.31    89.88 prim:     95.31, red:     190.62
UM TTTSOLUTION  1:   7 227(sub) 22(all), tI(15, 7)    3.87    3.88   12.69  89.78  89.31  89.88 pr:     95.31, r:     190.62
Peak table: 500(sub) 34(all)
Best cell:   227 indexed, Niggli tI(15, 7):     3.87     3.88    12.69    89.78    89.31    89.88 prim:     95.31, red:     190.62
UM TTTSOLUTION  1:   8 227(sub) 22(all), tI(15, 7)    3.87    3.88   12.69  89.78  89.31  89.88 pr:     95.31, r:     190.62
Peak table: 500(sub) 34(all)
Best cell:   227 indexed, Niggli tI(15, 7):     3.87     3.88    12.69    89.78    89.31    89.88 prim:     95.31, red:     190.62
UM TTTSOLUTION  1:   9 227(sub) 22(all), tI(15, 7)    3.87    3.88   12.69  89.78  89.31  89.88 pr:     95.31, r:     190.62
Peak table: 500(sub) 34(all)
Best cell:   227 indexed, Niggli tI(15, 7):     3.87     3.88    12.69    89.78    89.31    89.88 prim:     95.31, red:     190.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 227(sub) 22(all), tI(15, 7)    3.87    3.88   12.69  89.78  89.31  89.88 pr:     95.31, r:     190.62
Peak table: 500(sub) 34(all)
Best cell:   227 indexed, Niggli tI(15, 7):     3.87     3.88    12.69    89.78    89.31    89.88 prim:     95.31, red:     190.62
UM TTTSOLUTION  1:  11 227(sub) 22(all), tI(15, 7)    3.87    3.88   12.69  89.78  89.31  89.88 pr:     95.31, r:     190.62
Peak table: 500(sub) 34(all)
Best cell:   227 indexed, Niggli tI(15, 7):     3.87     3.88    12.69    89.78    89.31    89.88 prim:     95.31, red:     190.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 227(sub) 22(all), tI(15, 7)    3.87    3.88   12.69  89.78  89.31  89.88 pr:     95.31, r:     190.62
Peak table: 500(sub) 34(all)
Best cell:   227 indexed, Niggli tI(15, 7):     3.87     3.88    12.69    89.78    89.31    89.88 prim:     95.31, red:     190.62
UM TTTSOLUTION  1:  13 227(sub) 22(all), tI(15, 7)    3.87    3.88   12.69  89.78  89.31  89.88 pr:     95.31, r:     190.62
Peak table: 500(sub) 34(all)
Best cell:   227 indexed, Niggli tI(15, 7):     3.87     3.88    12.69    89.78    89.31    89.88 prim:     95.31, red:     190.62
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  14 227(sub) 22(all), tI(15, 7)    3.87    3.88   12.69  89.78  89.31  89.88 pr:     95.31, r:     190.62
Peak table: 500(sub) 34(all)
Best cell:   227 indexed, Niggli tI(15, 7):     3.87     3.88    12.69    89.78    89.31    89.88 prim:     95.31, red:     190.62
UM TTTSOLUTION  1:  15 227(sub) 22(all), tI(15, 7)    3.87    3.88   12.69  89.78  89.31  89.88 pr:     95.31, r:     190.62
Peak table: 500(sub) 34(all)
Best cell:   227 indexed, Niggli tI(15, 7):     3.87     3.88    12.69    89.78    89.31    89.88 prim:     95.31, red:     190.62
Make subset: 0.00124
Make T-vectors: 5.08054
Make unit cell: 0.26837
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 20 obs out of 34 (total:34,skipped:0) (58.82%)
   UB - matrix:
      -0.051703   -0.016749   -0.088634   (  0.000757    0.001489    0.001177 )
       0.089201    0.170385   -0.060068   (  0.000742    0.001459    0.001153 )
       0.160455   -0.083571   -0.031526   (  0.000481    0.000947    0.000748 )
   M - matrix:
       0.036376    0.002655   -0.005834   (  0.000218    0.000252    0.000188 )
       0.002655    0.036296   -0.006116   (  0.000252    0.000524    0.000262 )
      -0.005834   -0.006116    0.012458   (  0.000188    0.000262    0.000255 )
    unit cell:
       3.87(2)  3.89(2)  6.88(8)       
      73.8(8)  74.6(7)  89.6(5)  
      V = 96(1) 
Primitive unit cell refinement
UB fit with 20 obs out of 34 (total:34,skipped:0) (58.82%)
   UB - matrix:
      -0.051703   -0.016749   -0.088634   (  0.000757    0.001489    0.001177 )
       0.089201    0.170385   -0.060068   (  0.000742    0.001459    0.001153 )
       0.160455   -0.083571   -0.031526   (  0.000481    0.000947    0.000748 )
   M - matrix:
       0.036376    0.002655   -0.005834   (  0.000218    0.000252    0.000188 )
       0.002655    0.036296   -0.006116   (  0.000252    0.000524    0.000262 )
      -0.005834   -0.006116    0.012458   (  0.000188    0.000262    0.000255 )
    unit cell:
       3.87(2)  3.89(2)  6.88(8)       
      73.8(8)  74.6(7)  89.6(5)  
      V = 96(1) 
   No constraint
   UB - matrix:
      -0.034226   -0.017477    0.088634   (  0.001016    0.000604    0.001177 )
       0.129793   -0.040592    0.060068   (  0.000995    0.000591    0.001153 )
       0.038442    0.122013    0.031526   (  0.000646    0.000384    0.000748 )
   M - matrix:
       0.019495    0.000020    0.005975   (  0.000272    0.000121    0.000192 )
       0.000020    0.016840   -0.000141   (  0.000121    0.000107    0.000123 )
       0.005975   -0.000141    0.012458   (  0.000192    0.000123    0.000255 )
   Constraint
   UB - matrix:
      -0.034226   -0.017477    0.088634   (  0.001016    0.000604    0.001177 )
       0.129793   -0.040592    0.060068   (  0.000995    0.000591    0.001153 )
       0.038442    0.122013    0.031526   (  0.000646    0.000384    0.000748 )
   M - matrix:
       0.019556    0.000000    0.005878   (  0.000163    0.000000    0.000146 )
       0.000000    0.016842    0.000000   (  0.000000    0.000098    0.000000 )
       0.005878    0.000000    0.012302   (  0.000146    0.000000    0.000117 )
UB fit with 20 obs out of 34 (total:34,skipped:0) (58.82%)
    unit cell:
       5.50(5)   5.47(2)  6.88(8)       
      89.4(5)  112.5(9)  90.3(5)  
      V = 191(3) 
    unit cell:
       5.48(3)   5.461(16)  6.90(4)       
      90.0     112.3(8)    90.0     
      V = 191(2) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 31
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Mon May 08 19:21:15 2017)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: INTENSITY ANALYSIS (Mon May 08 19:21:15 2017)
*******************************************************************************************************

AUTO INFO: Intensity data analysis started at Mon May 08 19:21:15 2017
AUTO INFO: system gain  90.000, electrons/ADU 2.10
HKL list info: 202 refl (0 shortened)
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
AUTO INFO: 14 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   2.508   2.508   41.6 100.0        1  41.618        0.6
       1   1.933   1.933  278.3 100.0        1 278.276        0.0
       1   1.708   1.708   42.8 100.0        1  42.803        0.6
       1   1.607   1.607  130.1 100.0        1 130.052        0.1
       1   1.366   1.366  212.4 100.0        1 212.429        0.0
       1   1.285   1.285   25.4 100.0        1  25.437        1.7
       1   1.146   1.146   82.7 100.0        1  82.732        0.2
       1   1.042   1.042   29.7 100.0        1  29.709        1.3
       1   1.041   1.041   52.6 100.0        1  52.594        0.4
       5   0.938   0.775   17.4  80.0        4  21.477        3.7
All:
      14   2.508   0.775   70.2  92.9       13  75.505        0.2
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   2.508   2.508   41.6 100.0        1  41.618        0.6
       2   2.508   1.933  159.9 100.0        2 159.947        0.0
       3   2.508   1.708  120.9 100.0        3 120.899        0.1
       4   2.508   1.607  123.2 100.0        4 123.187        0.1
       5   2.508   1.366  141.0 100.0        5 141.036        0.1
       6   2.508   1.285  121.8 100.0        6 121.769        0.1
       7   2.508   1.146  116.2 100.0        7 116.192        0.1
       8   2.508   1.042  105.4 100.0        8 105.382        0.1
       9   2.508   1.041   99.5 100.0        9  99.517        0.1
      14   2.508   0.775   70.2  92.9       13  75.505        0.2
All:
      14   2.508   0.775   70.2  92.9       13  75.505        0.2
To 0.9 Ang:
      11   2.508   0.905   83.4 100.0       11  83.401        0.2
To 1.0 Ang:
       9   2.508   1.041   99.5 100.0        9  99.517        0.1
User settings: From 1000.000 to 0.800 Ang:
      13   2.508   0.838   75.5 100.0       13  75.505        0.2
AUTO INFO: Circle integration min=3 max=15 aver=12.03
//-------------------------------------------------------------------//
//---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------//
//-------------------------------------------------------------------//
VISIBLE RANGE (I/SIG>2):
 #refl    13, #ranges:   1, res limit:   0.84
TOTAL RANGE:
 #refl    13, #ranges:   1, res limit:   0.84
CHEMICAL FORMULA (Z number considered)
K1 Ca1 Fe3 As3 
f000: 216
AUTO INFO: Intensity check ended at Mon May 08 19:21:15 2017

*******************************************************************************************************
		Auto analyse stage: 2D MOSAICITY (Mon May 08 19:21:15 2017)
*******************************************************************************************************


Average 2D mosaicity: 1.407  0.851 - obtained from 50 reflection(s)


*******************************************************************************************************
		Auto analyse stage: STRATEGY (Mon May 08 19:21:15 2017)
*******************************************************************************************************


-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: 2/m (b-unique), Friedel couples equivalent: TRUE,absence type: C
DD: 55.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 1.00
e1: 1.41, e2: 0.85, e3: 1.13, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
 -0.034225 -0.017441  0.088486 
  0.129790 -0.040724  0.059713 
  0.038441  0.121971  0.032590 

UM S -3.4225131E-002 -1.7441325E-002 8.8486063E-002 1.2979043E-001 -4.0724472E-002 5.9713110E-002 3.8441136E-002 1.2197130E-001 3.2590447E-002
"strategy, constraint" direct lattice  (a, b, c) = (5.500, 5.466, 6.881), (alpha, beta, gamma) = (90.000, 112.543, 90.000)
dd: 55.00

detector rims:
for theta  12.37:(15,15) (256,12) (512,15) (768,15) (1006,18) (1008,512) (1006,1006) (768,1009) (512,1009) (256,1012) (17,1009) (10,512) 
for theta -11.27:(18,18) (256,15) (512,15) (768,12) (1009,15) (1014,512) (1009,1009) (768,1011) (512,1009) (256,1009) (20,1006) (16,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 16
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 304

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  214/215, possible completeness: 99.53%
# seeds in decision tree: 304
# kappa constr seeds in decision tree: 24
# axis seeds in decision tree: 16

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37    77.00    30.00   -21.00    91.00   112.00     ---        1.00
  2   O     0.00    12.37    77.00   150.00   -21.00    91.00   112.00     ---        1.00

 2 runs, 224.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37    77.00   150.00   -15.00    83.00    98.00     ---        1.00
  2   O     0.00    12.37    77.00    30.00    15.00    70.00    55.00     ---        1.00

 2 runs, 153.00 deg

TIME PREDICTION INFO:
suggested exposure time: 2.00, diffraction limit: 0.77
DELETE INFO: Deleting strattmp files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7*.strattmp)

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:21:40 2017)
*******************************************************************************************************

AUTO INFO: 104 peaks in the peak location table
104 peak locations are merged to 44 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 44 unindexed peaks to the CrysAlis peak table (44 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:21:40 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
206 peak differences on 6 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267700!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 206(sub) 206(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00014
Make T-vectors: 3.45319
Make unit cell: 0.02573
Primitive unit cell refinement
UB fit with 79 obs out of 206 (total:206,skipped:0) (38.35%)
   UB - matrix:
      -0.051439   -0.017253   -0.088287   (  0.000419    0.000603    0.000434 )
       0.089927    0.170685   -0.060332   (  0.000543    0.000781    0.000563 )
       0.160006   -0.084288   -0.030479   (  0.000466    0.000671    0.000483 )
   M - matrix:
       0.036335    0.002750   -0.005761   (  0.000183    0.000166    0.000108 )
       0.002750    0.036536   -0.006206   (  0.000166    0.000290    0.000128 )
      -0.005761   -0.006206    0.012363   (  0.000108    0.000128    0.000107 )
    unit cell:
       3.867(14)  3.880(14)  6.91(3)       
      73.6(4)    74.8(3)    89.8(3)  
      V = 95.7(6) 
UM DELTATTT INFO: Different cell selected after lattice reduction - mI(41) instead of oF(16)!
   No constraint
   UB - matrix:
      -0.095510   -0.061204   -0.044090   (  0.000190    0.000314    0.000126 )
       0.059913    0.141000   -0.029934   (  0.000178    0.000295    0.000118 )
       0.144433   -0.100019   -0.015584   (  0.000255    0.000422    0.000170 )
   M - matrix:
       0.033573   -0.000153    0.000167   (  0.000085    0.000080    0.000030 )
      -0.000153    0.033631    0.000037   (  0.000080    0.000125    0.000031 )
       0.000167    0.000037    0.003083   (  0.000030    0.000031    0.000014 )
   Constraint
   UB - matrix:
      -0.095510   -0.061204   -0.044090   (  0.000190    0.000314    0.000126 )
       0.059913    0.141000   -0.029934   (  0.000178    0.000295    0.000118 )
       0.144433   -0.100019   -0.015584   (  0.000255    0.000422    0.000170 )
   M - matrix:
       0.033526    0.000000    0.000136   (  0.000046    0.000000    0.000024 )
       0.000000    0.034229    0.000000   (  0.000000    0.000117    0.000000 )
       0.000136    0.000000    0.003111   (  0.000024    0.000000    0.000020 )
UB fit with 87 obs out of 206 (total:206,skipped:0) (42.23%)
    unit cell:
       3.872(8)  3.868(7) 12.78(2)        
      90.21(15) 90.94(16) 89.74(16) 
      V = 191.3(6) 
    unit cell:
       3.891(3)  3.850(7) 12.77(4)       
      90.0      90.76(13) 90.0     
      V = 191.3(7) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267704!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 206(sub) 29(all), tP(11, 6)    3.87    3.87   13.03  89.09  89.43  89.77 pr:    195.36, r:     195.36
UM TTTSOLUTION  2:   2 177(sub) 30(all), mP(35, 1)   11.62    3.87   13.59  90.69 105.45  90.24 pr:    588.88, r:     588.88
UM TTTSOLUTION  3:   3 162(sub) 29(all), mP(33, 1)    3.88    7.73   13.10  90.81  91.16  89.82 pr:    392.47, r:     392.47
UM TTTSOLUTION  4:   4 156(sub) 28(all), mP(35, 1)   13.11    3.87   15.51  90.21  91.19  89.19 pr:    785.74, r:     785.74
Peak table: 500(sub) 44(all)
Best cell:   206 indexed, Niggli tP(11, 6):     3.87     3.87    13.03    89.09    89.43    89.77 prim:    195.36, red:     195.36
UM TTTSOLUTION  1:   5 206(sub) 29(all), tP(11, 6)    3.87    3.87   13.03  89.09  89.43  89.77 pr:    195.36, r:     195.36
UM TTTSOLUTION  2:   6 177(sub) 30(all), mP(35, 1)   11.62    3.87   13.59  90.69 105.45  90.24 pr:    588.88, r:     588.88
UM TTTSOLUTION  3:   7 162(sub) 29(all), mP(33, 1)    3.88    7.73   13.10  90.81  91.16  89.82 pr:    392.47, r:     392.47
UM TTTSOLUTION  4:   8 156(sub) 28(all), mP(35, 1)   13.11    3.87   15.51  90.21  91.19  89.19 pr:    785.74, r:     785.74
Peak table: 500(sub) 44(all)
Best cell:   206 indexed, Niggli tP(11, 6):     3.87     3.87    13.03    89.09    89.43    89.77 prim:    195.36, red:     195.36
UM TTTSOLUTION  1:   9 206(sub) 29(all), tP(11, 6)    3.87    3.87   13.03  89.09  89.43  89.77 pr:    195.36, r:     195.36
UM TTTSOLUTION  2:  10 177(sub) 30(all), mP(35, 1)   11.62    3.87   13.59  90.69 105.45  90.24 pr:    588.88, r:     588.88
UM TTTSOLUTION  3:  11 162(sub) 29(all), mP(33, 1)    3.88    7.73   13.10  90.81  91.16  89.82 pr:    392.47, r:     392.47
UM TTTSOLUTION  4:  12 156(sub) 28(all), mP(35, 1)   13.11    3.87   15.51  90.21  91.19  89.19 pr:    785.74, r:     785.74
Peak table: 500(sub) 44(all)
Best cell:   206 indexed, Niggli tP(11, 6):     3.87     3.87    13.03    89.09    89.43    89.77 prim:    195.36, red:     195.36
UM TTTSOLUTION  1:  13 206(sub) 29(all), tP(11, 6)    3.87    3.87   13.03  89.09  89.43  89.77 pr:    195.36, r:     195.36
UM TTTSOLUTION  2:  14 177(sub) 30(all), mP(35, 1)   11.62    3.87   13.59  90.69 105.45  90.24 pr:    588.88, r:     588.88
UM TTTSOLUTION  3:  15 162(sub) 29(all), mP(33, 1)    3.88    7.73   13.10  90.81  91.16  89.82 pr:    392.47, r:     392.47
UM TTTSOLUTION  4:  16 156(sub) 28(all), mP(35, 1)   13.11    3.87   15.51  90.21  91.19  89.19 pr:    785.74, r:     785.74
Peak table: 500(sub) 44(all)
Best cell:   206 indexed, Niggli tP(11, 6):     3.87     3.87    13.03    89.09    89.43    89.77 prim:    195.36, red:     195.36
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 206(sub) 29(all), tP(11, 6)    3.87    3.87   13.03  89.09  89.43  89.77 pr:    195.36, r:     195.36
UM TTTSOLUTION  2:  18 177(sub) 30(all), mP(35, 1)   11.62    3.87   13.59  90.69 105.45  90.24 pr:    588.88, r:     588.88
UM TTTSOLUTION  3:  19 162(sub) 29(all), mP(33, 1)    3.88    7.73   13.10  90.81  91.16  89.82 pr:    392.47, r:     392.47
UM TTTSOLUTION  4:  20 156(sub) 28(all), mP(35, 1)   13.11    3.87   15.51  90.21  91.19  89.19 pr:    785.74, r:     785.74
Peak table: 500(sub) 44(all)
Best cell:   206 indexed, Niggli tP(11, 6):     3.87     3.87    13.03    89.09    89.43    89.77 prim:    195.36, red:     195.36
UM TTTSOLUTION  1:  21 206(sub) 29(all), tP(11, 6)    3.87    3.87   13.03  89.09  89.43  89.77 pr:    195.36, r:     195.36
UM TTTSOLUTION  2:  22 177(sub) 30(all), mP(35, 1)   11.62    3.87   13.59  90.69 105.45  90.24 pr:    588.88, r:     588.88
UM TTTSOLUTION  3:  23 162(sub) 29(all), mP(33, 1)    3.88    7.73   13.10  90.81  91.16  89.82 pr:    392.47, r:     392.47
UM TTTSOLUTION  4:  24 156(sub) 28(all), mP(35, 1)   13.11    3.87   15.51  90.21  91.19  89.19 pr:    785.74, r:     785.74
Peak table: 500(sub) 44(all)
Best cell:   206 indexed, Niggli tP(11, 6):     3.87     3.87    13.03    89.09    89.43    89.77 prim:    195.36, red:     195.36
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 206(sub) 29(all), tP(11, 6)    3.87    3.87   13.03  89.09  89.43  89.77 pr:    195.36, r:     195.36
UM TTTSOLUTION  2:  26 177(sub) 30(all), mP(35, 1)   11.62    3.87   13.59  90.69 105.45  90.24 pr:    588.88, r:     588.88
UM TTTSOLUTION  3:  27 162(sub) 29(all), mP(33, 1)    3.88    7.73   13.10  90.81  91.16  89.82 pr:    392.47, r:     392.47
UM TTTSOLUTION  4:  28 156(sub) 28(all), mP(35, 1)   13.11    3.87   15.51  90.21  91.19  89.19 pr:    785.74, r:     785.74
Peak table: 500(sub) 44(all)
Best cell:   206 indexed, Niggli tP(11, 6):     3.87     3.87    13.03    89.09    89.43    89.77 prim:    195.36, red:     195.36
UM TTTSOLUTION  1:  29 206(sub) 29(all), tP(11, 6)    3.87    3.87   13.03  89.09  89.43  89.77 pr:    195.36, r:     195.36
UM TTTSOLUTION  2:  30 177(sub) 30(all), mP(35, 1)   11.62    3.87   13.59  90.69 105.45  90.24 pr:    588.88, r:     588.88
UM TTTSOLUTION  3:  31 162(sub) 29(all), mP(33, 1)    3.88    7.73   13.10  90.81  91.16  89.82 pr:    392.47, r:     392.47
UM TTTSOLUTION  4:  32 156(sub) 28(all), mP(35, 1)   13.11    3.87   15.51  90.21  91.19  89.19 pr:    785.74, r:     785.74
Peak table: 500(sub) 44(all)
Best cell:   206 indexed, Niggli tP(11, 6):     3.87     3.87    13.03    89.09    89.43    89.77 prim:    195.36, red:     195.36
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 206(sub) 29(all), tP(11, 6)    3.87    3.87   13.03  89.09  89.43  89.77 pr:    195.36, r:     195.36
UM TTTSOLUTION  2:  34 177(sub) 30(all), mP(35, 1)   11.62    3.87   13.59  90.69 105.45  90.24 pr:    588.88, r:     588.88
UM TTTSOLUTION  3:  35 162(sub) 29(all), mP(33, 1)    3.88    7.73   13.10  90.81  91.16  89.82 pr:    392.47, r:     392.47
UM TTTSOLUTION  4:  36 156(sub) 28(all), mP(35, 1)   13.11    3.87   15.51  90.21  91.19  89.19 pr:    785.74, r:     785.74
Peak table: 500(sub) 44(all)
Best cell:   206 indexed, Niggli tP(11, 6):     3.87     3.87    13.03    89.09    89.43    89.77 prim:    195.36, red:     195.36
UM TTTSOLUTION  1:  37 206(sub) 29(all), tP(11, 6)    3.87    3.87   13.03  89.09  89.43  89.77 pr:    195.36, r:     195.36
UM TTTSOLUTION  2:  38 177(sub) 30(all), mP(35, 1)   11.62    3.87   13.59  90.69 105.45  90.24 pr:    588.88, r:     588.88
UM TTTSOLUTION  3:  39 162(sub) 29(all), mP(33, 1)    3.88    7.73   13.10  90.81  91.16  89.82 pr:    392.47, r:     392.47
UM TTTSOLUTION  4:  40 156(sub) 28(all), mP(35, 1)   13.11    3.87   15.51  90.21  91.19  89.19 pr:    785.74, r:     785.74
Peak table: 500(sub) 44(all)
Best cell:   206 indexed, Niggli tP(11, 6):     3.87     3.87    13.03    89.09    89.43    89.77 prim:    195.36, red:     195.36
Make subset: 0.00116
Make T-vectors: 6.40862
Make unit cell: 0.16028
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 25 obs out of 44 (total:44,skipped:0) (56.82%)
   UB - matrix:
       0.094591    0.061782   -0.043585   (  0.000302    0.000497    0.000174 )
      -0.060707   -0.140036   -0.029275   (  0.000337    0.000556    0.000195 )
      -0.145188    0.100461   -0.015171   (  0.000350    0.000577    0.000202 )
   M - matrix:
       0.033712   -0.000241   -0.000143   (  0.000123    0.000119    0.000040 )
      -0.000241    0.033519   -0.000117   (  0.000119    0.000203    0.000046 )
      -0.000143   -0.000117    0.002987   (  0.000040    0.000046    0.000020 )
    unit cell:
       3.864(10)  3.875(11) 12.98(4)       
      89.3(2)    89.2(2)    89.6(2)  
      V = 194.3(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 25 obs out of 44 (total:44,skipped:0) (56.82%)
   UB - matrix:
       0.094591    0.061782   -0.043585   (  0.000302    0.000497    0.000174 )
      -0.060707   -0.140036   -0.029275   (  0.000337    0.000556    0.000195 )
      -0.145188    0.100461   -0.015171   (  0.000350    0.000577    0.000202 )
   M - matrix:
       0.033712   -0.000241   -0.000143   (  0.000123    0.000119    0.000040 )
      -0.000241    0.033519   -0.000117   (  0.000119    0.000203    0.000046 )
      -0.000143   -0.000117    0.002987   (  0.000040    0.000046    0.000020 )
    unit cell:
       3.864(10)  3.875(11) 12.98(4)       
      89.3(2)    89.2(2)    89.6(2)  
      V = 194.3(9) 
   No constraint
   UB - matrix:
       0.094704    0.061461   -0.043675   (  0.000266    0.000354    0.000125 )
      -0.060536   -0.140650   -0.029466   (  0.000306    0.000408    0.000144 )
      -0.144910    0.099750   -0.015413   (  0.000323    0.000430    0.000152 )
   M - matrix:
       0.033632   -0.000120   -0.000119   (  0.000113    0.000094    0.000031 )
      -0.000120    0.033510   -0.000077   (  0.000094    0.000150    0.000034 )
      -0.000119   -0.000077    0.003013   (  0.000031    0.000034    0.000015 )
   Constraint
   UB - matrix:
       0.094704    0.061461   -0.043675   (  0.000266    0.000354    0.000125 )
      -0.060536   -0.140650   -0.029466   (  0.000306    0.000408    0.000144 )
      -0.144910    0.099750   -0.015413   (  0.000323    0.000430    0.000152 )
   M - matrix:
       0.033655    0.000000    0.000000   (  0.000078    0.000000    0.000000 )
       0.000000    0.033655    0.000000   (  0.000000    0.000078    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000020 )
UB fit with 29 obs out of 44 (total:44,skipped:0) (65.91%)
    unit cell:
       3.868(8)  3.875(9) 12.92(3)        
      89.56(18) 89.32(17) 89.79(18) 
      V = 193.7(7) 
    unit cell:
       3.873(4)  3.873(4) 12.91(4)       
      90.0      90.0      90.0     
      V = 193.7(7) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 37
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Mon May 08 19:21:51 2017)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: INTENSITY ANALYSIS (Mon May 08 19:21:51 2017)
*******************************************************************************************************

AUTO INFO: Intensity data analysis started at Mon May 08 19:21:51 2017
AUTO INFO: system gain  90.000, electrons/ADU 2.10
HKL list info: 210 refl (0 shortened)
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
AUTO INFO: 23 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       2   1.934   1.711  160.5 100.0        2 160.540        0.0
       2   1.668   1.651   11.6 100.0        2  11.600        8.4
       2   1.608   1.366  159.1 100.0        2 159.066        0.0
       2   1.301   1.284   14.0  50.0        1  25.437        5.8
       2   1.218   1.173   15.2  50.0        1  27.950        4.9
       2   1.146   1.098   45.7 100.0        2  45.684        0.5
       2   1.072   1.058    7.1  50.0        1  14.247       22.2
       2   1.041   0.991   47.4 100.0        2  47.420        0.5
       2   0.946   0.937    6.9  50.0        1  13.832       23.5
       5   0.903   0.773   24.8  80.0        4  30.736        1.8
All:
      23   1.934   0.773   46.0  78.3       18  58.502        0.5
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       2   1.934   1.711  160.5 100.0        2 160.540        0.0
       4   1.934   1.651   86.1 100.0        4  86.070        0.2
       6   1.934   1.366  110.4 100.0        6 110.402        0.1
       8   1.934   1.284   86.3  87.5        7  98.264        0.2
      10   1.934   1.173   72.1  80.0        8  89.475        0.2
      12   1.934   1.098   67.7  83.3       10  80.717        0.2
      14   1.934   1.058   59.0  78.6       11  74.674        0.3
      16   1.934   0.991   57.6  81.3       13  70.481        0.3
      18   1.934   0.937   51.9  77.8       14  66.435        0.4
      23   1.934   0.773   46.0  78.3       18  58.502        0.5
All:
      23   1.934   0.773   46.0  78.3       18  58.502        0.5
To 0.9 Ang:
      19   1.934   0.903   50.0  78.9       15  63.054        0.4
To 1.0 Ang:
      15   1.934   1.041   57.1  80.0       12  70.908        0.3
User settings: From 1000.000 to 0.800 Ang:
      22   1.934   0.814   48.1  81.8       18  58.502        0.5
AUTO INFO: Circle integration min=3 max=15 aver=11.59
HKL list info: 131 refl (0 shortened)
AUTO INFO: 2 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       2   1.934   1.711  160.5 100.0        2 160.540        0.0
       2   1.668   1.651   11.6 100.0        2  11.600        8.4
       2   1.608   1.366  159.1 100.0        2 159.066        0.0
       2   1.301   1.284   14.0  50.0        1  25.437        5.8
       2   1.218   1.173   15.2  50.0        1  27.950        4.9
       2   1.146   1.098   45.7 100.0        2  45.684        0.5
       2   1.072   1.058    7.1  50.0        1  14.247       22.2
       2   1.041   0.991   47.4 100.0        2  47.420        0.5
       2   0.946   0.937    6.9  50.0        1  13.832       23.5
       7   0.903   0.773   18.9  85.7        6  21.855        3.2
All:
      25   1.934   0.773   42.7  80.0       20  53.061        0.6
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       2   1.934   1.711  160.5 100.0        2 160.540        0.0
       4   1.934   1.651   86.1 100.0        4  86.070        0.2
       6   1.934   1.366  110.4 100.0        6 110.402        0.1
       8   1.934   1.284   86.3  87.5        7  98.264        0.2
      10   1.934   1.173   72.1  80.0        8  89.475        0.2
      12   1.934   1.098   67.7  83.3       10  80.717        0.2
      14   1.934   1.058   59.0  78.6       11  74.674        0.3
      16   1.934   0.991   57.6  81.3       13  70.481        0.3
      18   1.934   0.937   51.9  77.8       14  66.435        0.4
      25   1.934   0.773   42.7  80.0       20  53.061        0.6
All:
      25   1.934   0.773   42.7  80.0       20  53.061        0.6
To 0.9 Ang:
      19   1.934   0.903   50.0  78.9       15  63.054        0.4
To 1.0 Ang:
      15   1.934   1.041   57.1  80.0       12  70.908        0.3
User settings: From 1000.000 to 0.800 Ang:
      22   1.934   0.814   48.1  81.8       18  58.502        0.5
AUTO INFO: Circle integration min=3 max=15 aver=11.36
//-------------------------------------------------------------------//
//---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------//
//-------------------------------------------------------------------//
VISIBLE RANGE (I/SIG>2):
 #refl    22, #ranges:   2, res limit:   0.81
TOTAL RANGE:
 #refl    22, #ranges:   2, res limit:   0.81
CHEMICAL FORMULA (Z number considered)
K1 Ca1 Fe3 As3 
f000: 216

LS: fit J with E2ref: J= S * F2/[exp(-2B*s2)*f(000)]
 S=0.0011, B=-3.5034


LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)

LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)
 A=3016.5933, B=-0.7501

AUTO INFO: Intensity check ended at Mon May 08 19:21:51 2017

*******************************************************************************************************
		Auto analyse stage: 2D MOSAICITY (Mon May 08 19:21:51 2017)
*******************************************************************************************************


Average 2D mosaicity: 1.571  0.830 - obtained from 94 reflection(s)


*******************************************************************************************************
		Auto analyse stage: STRATEGY (Mon May 08 19:21:52 2017)
*******************************************************************************************************


-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: 4/m (tetra-c), Friedel couples equivalent: TRUE,absence type: P
DD: 55.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 1.00
e1: 1.57, e2: 0.83, e3: 1.20, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
  0.094614  0.061853 -0.043199 
 -0.060478 -0.140990 -0.030009 
 -0.144773  0.099321 -0.015696 

UM S 9.4614343E-002 6.1852760E-002 -4.3199008E-002 -6.0478263E-002 -1.4098982E-001 -3.0008790E-002 -1.4477255E-001 9.9321159E-002 -1.5696112E-002
"strategy, constraint" direct lattice  (a, b, c) = (3.871, 3.871, 12.922), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
dd: 55.00

detector rims:
for theta  12.37:(16,16) (256,12) (512,16) (768,16) (1005,19) (1007,512) (1005,1005) (768,1008) (512,1008) (256,1012) (18,1008) (10,512) 
for theta -11.35:(19,19) (256,16) (512,16) (768,12) (1008,16) (1014,512) (1008,1008) (768,1011) (512,1008) (256,1008) (21,1005) (17,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 24
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 312

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  217/218, possible completeness: 99.54%
# seeds in decision tree: 312
# kappa constr seeds in decision tree: 28
# axis seeds in decision tree: 24

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00   -11.35    77.00    30.00   -45.00    67.00   112.00     ---        1.00
  2   O     0.00   -11.35   -99.00   -90.00   -20.00    31.00    51.00     ---        1.00

 2 runs, 163.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00   -11.35   -99.00   -90.00   -14.00    23.00    37.00     ---        1.00
  2   O     0.00   -11.35    77.00    30.00     4.00    55.00    51.00     ---        1.00

 2 runs, 88.00 deg

TIME PREDICTION INFO:
suggested exposure time: 2.00, diffraction limit: 0.77
DELETE INFO: Deleting strattmp files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7*.strattmp)

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:21:53 2017)
*******************************************************************************************************

AUTO INFO: 115 peaks in the peak location table
115 peak locations are merged to 47 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 47 unindexed peaks to the CrysAlis peak table (47 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:21:53 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
213 peak differences on 7 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267713!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 213(sub) 213(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00015
Make T-vectors: 4.19718
Make unit cell: 0.01707
Primitive unit cell refinement
UB fit with 103 obs out of 213 (total:213,skipped:0) (48.36%)
   UB - matrix:
       0.094781    0.062080   -0.043402   (  0.000188    0.000253    0.000094 )
      -0.060682   -0.140241   -0.029288   (  0.000156    0.000210    0.000078 )
      -0.144530    0.099897   -0.015590   (  0.000181    0.000243    0.000090 )
   M - matrix:
       0.033554   -0.000044   -0.000083   (  0.000066    0.000054    0.000019 )
      -0.000044    0.033501   -0.000144   (  0.000054    0.000083    0.000020 )
      -0.000083   -0.000144    0.002985   (  0.000019    0.000020    0.000010 )
    unit cell:
       3.872(5)  3.876(5) 12.985(18)       
      89.17(11) 89.52(11) 89.92(10)  
      V = 194.9(4) 
   No constraint
   UB - matrix:
       0.095082    0.062072   -0.043363   (  0.000188    0.000251    0.000093 )
      -0.060462   -0.140228   -0.029267   (  0.000151    0.000202    0.000075 )
      -0.144663    0.099889   -0.015618   (  0.000193    0.000257    0.000096 )
   M - matrix:
       0.033624   -0.000070   -0.000094   (  0.000069    0.000055    0.000020 )
      -0.000070    0.033495   -0.000148   (  0.000055    0.000083    0.000020 )
      -0.000094   -0.000148    0.002981   (  0.000020    0.000020    0.000010 )
   Constraint
   UB - matrix:
       0.095082    0.062072   -0.043363   (  0.000188    0.000251    0.000093 )
      -0.060462   -0.140228   -0.029267   (  0.000151    0.000202    0.000075 )
      -0.144663    0.099889   -0.015618   (  0.000193    0.000257    0.000096 )
   M - matrix:
       0.033717    0.000000    0.000000   (  0.000052    0.000000    0.000000 )
       0.000000    0.033717    0.000000   (  0.000000    0.000052    0.000000 )
       0.000000    0.000000    0.003102   (  0.000000    0.000000    0.000022 )
UB fit with 106 obs out of 213 (total:213,skipped:0) (49.77%)
    unit cell:
       3.868(5)  3.876(5) 12.994(18)       
      89.15(11) 89.46(11) 89.87(10)  
      V = 194.8(4) 
    unit cell:
       3.895(3)  3.895(3) 12.84(5)       
      90.0      90.0      90.0     
      V = 194.8(7) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267718!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 246(sub) 33(all), oC(38, 4)    5.48   16.40   12.91  89.75  89.89  90.04 pr:    579.72, r:    1159.43
UM TTTSOLUTION  2:   2 243(sub) 31(all), tP(11, 6)    3.86    3.87   12.98  89.38  89.87  89.96 pr:    193.95, r:     193.95
UM TTTSOLUTION  3:   3 253(sub) 23(all), tI(15, 7)    5.47    5.48   25.95  89.74  89.39  89.80 pr:    389.46, r:     778.92
UM TTTSOLUTION  4:   4 190(sub) 23(all), oI(42, 4)    5.48    6.84   15.06  90.96  90.05  90.01 pr:    282.27, r:     564.54
UM TTTSOLUTION  5:   5 211(sub) 21(all), tI(15, 7)    3.87    3.88   12.33  89.48  89.29  90.31 pr:     92.57, r:     185.14
Peak table: 500(sub) 47(all)
Best cell:   246 indexed, Niggli oC(38, 4):     5.48    16.40    12.91    89.75    89.89    90.04 prim:    579.72, red:    1159.43
UM TTTSOLUTION  1:   6 246(sub) 33(all), oC(38, 4)    5.48   16.40   12.91  89.75  89.89  90.04 pr:    579.72, r:    1159.43
UM TTTSOLUTION  2:   7 194(sub) 32(all), aP(44, 0)    8.57    8.66   13.76 103.43  97.65  90.46 pr:    983.79, r:     983.79
UM TTTSOLUTION  3:   8 243(sub) 31(all), tP(11, 6)    3.86    3.87   12.98  89.38  89.87  89.96 pr:    193.95, r:     193.95
UM TTTSOLUTION  4:   9 193(sub) 29(all), oC(38, 4)    7.76   15.46   13.07  89.24  90.99  90.62 pr:    783.24, r:    1566.49
UM TTTSOLUTION  5:  10 253(sub) 23(all), tI(15, 7)    5.47    5.48   25.95  89.74  89.39  89.80 pr:    389.46, r:     778.92
UM TTTSOLUTION  6:  11 190(sub) 23(all), oI(42, 4)    5.48    6.84   15.06  90.96  90.05  90.01 pr:    282.27, r:     564.54
UM TTTSOLUTION  7:  12 211(sub) 21(all), tI(15, 7)    3.87    3.88   12.33  89.48  89.29  90.31 pr:     92.57, r:     185.14
Peak table: 500(sub) 47(all)
Best cell:   246 indexed, Niggli oC(38, 4):     5.48    16.40    12.91    89.75    89.89    90.04 prim:    579.72, red:    1159.43
UM TTTSOLUTION  1:  13 246(sub) 33(all), oC(38, 4)    5.48   16.40   12.91  89.75  89.89  90.04 pr:    579.72, r:    1159.43
UM TTTSOLUTION  2:  14 194(sub) 32(all), aP(44, 0)    8.57    8.66   13.76 103.43  97.65  90.46 pr:    983.79, r:     983.79
UM TTTSOLUTION  3:  15 243(sub) 31(all), tP(11, 6)    3.86    3.87   12.98  89.38  89.87  89.96 pr:    193.95, r:     193.95
UM TTTSOLUTION  4:  16 193(sub) 29(all), oC(38, 4)    7.76   15.46   13.07  89.24  90.99  90.62 pr:    783.24, r:    1566.49
UM TTTSOLUTION  5:  17 253(sub) 23(all), tI(15, 7)    5.47    5.48   25.95  89.74  89.39  89.80 pr:    389.46, r:     778.92
UM TTTSOLUTION  6:  18 190(sub) 23(all), oI(42, 4)    5.48    6.84   15.06  90.96  90.05  90.01 pr:    282.27, r:     564.54
UM TTTSOLUTION  7:  19 211(sub) 21(all), tI(15, 7)    3.87    3.88   12.33  89.48  89.29  90.31 pr:     92.57, r:     185.14
Peak table: 500(sub) 47(all)
Best cell:   246 indexed, Niggli oC(38, 4):     5.48    16.40    12.91    89.75    89.89    90.04 prim:    579.72, red:    1159.43
UM TTTSOLUTION  1:  20 246(sub) 33(all), oC(38, 4)    5.48   16.40   12.91  89.75  89.89  90.04 pr:    579.72, r:    1159.43
UM TTTSOLUTION  2:  21 194(sub) 32(all), aP(44, 0)    8.57    8.66   13.76 103.43  97.65  90.46 pr:    983.79, r:     983.79
UM TTTSOLUTION  3:  22 243(sub) 31(all), tP(11, 6)    3.86    3.87   12.98  89.38  89.87  89.96 pr:    193.95, r:     193.95
UM TTTSOLUTION  4:  23 193(sub) 29(all), oC(38, 4)    7.76   15.46   13.07  89.24  90.99  90.62 pr:    783.24, r:    1566.49
UM TTTSOLUTION  5:  24 253(sub) 23(all), tI(15, 7)    5.47    5.48   25.95  89.74  89.39  89.80 pr:    389.46, r:     778.92
UM TTTSOLUTION  6:  25 190(sub) 23(all), oI(42, 4)    5.48    6.84   15.06  90.96  90.05  90.01 pr:    282.27, r:     564.54
UM TTTSOLUTION  7:  26 211(sub) 21(all), tI(15, 7)    3.87    3.88   12.33  89.48  89.29  90.31 pr:     92.57, r:     185.14
Peak table: 500(sub) 47(all)
Best cell:   246 indexed, Niggli oC(38, 4):     5.48    16.40    12.91    89.75    89.89    90.04 prim:    579.72, red:    1159.43
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 246(sub) 33(all), oC(38, 4)    5.48   16.40   12.91  89.75  89.89  90.04 pr:    579.72, r:    1159.43
UM TTTSOLUTION  2:  28 194(sub) 32(all), aP(44, 0)    8.57    8.66   13.76 103.43  97.65  90.46 pr:    983.79, r:     983.79
UM TTTSOLUTION  3:  29 243(sub) 31(all), tP(11, 6)    3.86    3.87   12.98  89.38  89.87  89.96 pr:    193.95, r:     193.95
UM TTTSOLUTION  4:  30 193(sub) 29(all), oC(38, 4)    7.76   15.46   13.07  89.24  90.99  90.62 pr:    783.24, r:    1566.49
UM TTTSOLUTION  5:  31 253(sub) 23(all), tI(15, 7)    5.47    5.48   25.95  89.74  89.39  89.80 pr:    389.46, r:     778.92
UM TTTSOLUTION  6:  32 190(sub) 23(all), oI(42, 4)    5.48    6.84   15.06  90.96  90.05  90.01 pr:    282.27, r:     564.54
UM TTTSOLUTION  7:  33 211(sub) 21(all), tI(15, 7)    3.87    3.88   12.33  89.48  89.29  90.31 pr:     92.57, r:     185.14
Peak table: 500(sub) 47(all)
Best cell:   246 indexed, Niggli oC(38, 4):     5.48    16.40    12.91    89.75    89.89    90.04 prim:    579.72, red:    1159.43
UM TTTSOLUTION  1:  34 246(sub) 33(all), oC(38, 4)    5.48   16.40   12.91  89.75  89.89  90.04 pr:    579.72, r:    1159.43
UM TTTSOLUTION  2:  35 194(sub) 32(all), aP(44, 0)    8.57    8.66   13.76 103.43  97.65  90.46 pr:    983.79, r:     983.79
UM TTTSOLUTION  3:  36 243(sub) 31(all), tP(11, 6)    3.86    3.87   12.98  89.38  89.87  89.96 pr:    193.95, r:     193.95
UM TTTSOLUTION  4:  37 193(sub) 29(all), oC(38, 4)    7.76   15.46   13.07  89.24  90.99  90.62 pr:    783.24, r:    1566.49
UM TTTSOLUTION  5:  38 253(sub) 23(all), tI(15, 7)    5.47    5.48   25.95  89.74  89.39  89.80 pr:    389.46, r:     778.92
UM TTTSOLUTION  6:  39 190(sub) 23(all), oI(42, 4)    5.48    6.84   15.06  90.96  90.05  90.01 pr:    282.27, r:     564.54
UM TTTSOLUTION  7:  40 211(sub) 21(all), tI(15, 7)    3.87    3.88   12.33  89.48  89.29  90.31 pr:     92.57, r:     185.14
Peak table: 500(sub) 47(all)
Best cell:   246 indexed, Niggli oC(38, 4):     5.48    16.40    12.91    89.75    89.89    90.04 prim:    579.72, red:    1159.43
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 246(sub) 33(all), oC(38, 4)    5.48   16.40   12.91  89.75  89.89  90.04 pr:    579.72, r:    1159.43
UM TTTSOLUTION  2:  42 194(sub) 32(all), aP(44, 0)    8.57    8.66   13.76 103.43  97.65  90.46 pr:    983.79, r:     983.79
UM TTTSOLUTION  3:  43 243(sub) 31(all), tP(11, 6)    3.86    3.87   12.98  89.38  89.87  89.96 pr:    193.95, r:     193.95
UM TTTSOLUTION  4:  44 193(sub) 29(all), oC(38, 4)    7.76   15.46   13.07  89.24  90.99  90.62 pr:    783.24, r:    1566.49
UM TTTSOLUTION  5:  45 253(sub) 23(all), tI(15, 7)    5.47    5.48   25.95  89.74  89.39  89.80 pr:    389.46, r:     778.92
UM TTTSOLUTION  6:  46 190(sub) 23(all), oI(42, 4)    5.48    6.84   15.06  90.96  90.05  90.01 pr:    282.27, r:     564.54
UM TTTSOLUTION  7:  47 211(sub) 21(all), tI(15, 7)    3.87    3.88   12.33  89.48  89.29  90.31 pr:     92.57, r:     185.14
Peak table: 500(sub) 47(all)
Best cell:   246 indexed, Niggli oC(38, 4):     5.48    16.40    12.91    89.75    89.89    90.04 prim:    579.72, red:    1159.43
UM TTTSOLUTION  1:  48 246(sub) 33(all), oC(38, 4)    5.48   16.40   12.91  89.75  89.89  90.04 pr:    579.72, r:    1159.43
UM TTTSOLUTION  2:  49 194(sub) 32(all), aP(44, 0)    8.57    8.66   13.76 103.43  97.65  90.46 pr:    983.79, r:     983.79
UM TTTSOLUTION  3:  50 243(sub) 31(all), tP(11, 6)    3.86    3.87   12.98  89.38  89.87  89.96 pr:    193.95, r:     193.95
UM TTTSOLUTION  4:  51 193(sub) 29(all), oC(38, 4)    7.76   15.46   13.07  89.24  90.99  90.62 pr:    783.24, r:    1566.49
UM TTTSOLUTION  5:  52 253(sub) 23(all), tI(15, 7)    5.47    5.48   25.95  89.74  89.39  89.80 pr:    389.46, r:     778.92
UM TTTSOLUTION  6:  53 190(sub) 23(all), oI(42, 4)    5.48    6.84   15.06  90.96  90.05  90.01 pr:    282.27, r:     564.54
UM TTTSOLUTION  7:  54 211(sub) 21(all), tI(15, 7)    3.87    3.88   12.33  89.48  89.29  90.31 pr:     92.57, r:     185.14
Peak table: 500(sub) 47(all)
Best cell:   246 indexed, Niggli oC(38, 4):     5.48    16.40    12.91    89.75    89.89    90.04 prim:    579.72, red:    1159.43
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  55 246(sub) 33(all), oC(38, 4)    5.48   16.40   12.91  89.75  89.89  90.04 pr:    579.72, r:    1159.43
UM TTTSOLUTION  2:  56 194(sub) 32(all), aP(44, 0)    8.57    8.66   13.76 103.43  97.65  90.46 pr:    983.79, r:     983.79
UM TTTSOLUTION  3:  57 243(sub) 31(all), tP(11, 6)    3.86    3.87   12.98  89.38  89.87  89.96 pr:    193.95, r:     193.95
UM TTTSOLUTION  4:  58 193(sub) 29(all), oC(38, 4)    7.76   15.46   13.07  89.24  90.99  90.62 pr:    783.24, r:    1566.49
UM TTTSOLUTION  5:  59 253(sub) 23(all), tI(15, 7)    5.47    5.48   25.95  89.74  89.39  89.80 pr:    389.46, r:     778.92
UM TTTSOLUTION  6:  60 190(sub) 23(all), oI(42, 4)    5.48    6.84   15.06  90.96  90.05  90.01 pr:    282.27, r:     564.54
UM TTTSOLUTION  7:  61 211(sub) 21(all), tI(15, 7)    3.87    3.88   12.33  89.48  89.29  90.31 pr:     92.57, r:     185.14
Peak table: 500(sub) 47(all)
Best cell:   246 indexed, Niggli oC(38, 4):     5.48    16.40    12.91    89.75    89.89    90.04 prim:    579.72, red:    1159.43
UM TTTSOLUTION  1:  62 246(sub) 33(all), oC(38, 4)    5.48   16.40   12.91  89.75  89.89  90.04 pr:    579.72, r:    1159.43
UM TTTSOLUTION  2:  63 194(sub) 32(all), aP(44, 0)    8.57    8.66   13.76 103.43  97.65  90.46 pr:    983.79, r:     983.79
UM TTTSOLUTION  3:  64 243(sub) 31(all), tP(11, 6)    3.86    3.87   12.98  89.38  89.87  89.96 pr:    193.95, r:     193.95
UM TTTSOLUTION  4:  65 193(sub) 29(all), oC(38, 4)    7.76   15.46   13.07  89.24  90.99  90.62 pr:    783.24, r:    1566.49
UM TTTSOLUTION  5:  66 253(sub) 23(all), tI(15, 7)    5.47    5.48   25.95  89.74  89.39  89.80 pr:    389.46, r:     778.92
UM TTTSOLUTION  6:  67 190(sub) 23(all), oI(42, 4)    5.48    6.84   15.06  90.96  90.05  90.01 pr:    282.27, r:     564.54
UM TTTSOLUTION  7:  68 211(sub) 21(all), tI(15, 7)    3.87    3.88   12.33  89.48  89.29  90.31 pr:     92.57, r:     185.14
Peak table: 500(sub) 47(all)
Best cell:   246 indexed, Niggli oC(38, 4):     5.48    16.40    12.91    89.75    89.89    90.04 prim:    579.72, red:    1159.43
Make subset: 0.00116
Make T-vectors: 6.36957
Make unit cell: 0.72676
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 31 obs out of 47 (total:47,skipped:0) (65.96%)
   UB - matrix:
      -0.008911    0.051700   -0.043772   (  0.000215    0.000136    0.000111 )
       0.074241   -0.067668   -0.029555   (  0.000230    0.000145    0.000119 )
      -0.114539   -0.015158   -0.015475   (  0.000249    0.000157    0.000129 )
   M - matrix:
       0.018710   -0.003748   -0.000032   (  0.000067    0.000029    0.000021 )
      -0.003748    0.007482   -0.000029   (  0.000029    0.000025    0.000013 )
      -0.000032   -0.000029    0.003029   (  0.000021    0.000013    0.000013 )
    unit cell:
       5.467(11)  8.646(16) 12.89(2)        
      89.56(15)  89.63(16)  71.53(18) 
      V = 578(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 31 obs out of 47 (total:47,skipped:0) (65.96%)
   UB - matrix:
      -0.008911    0.051700   -0.043772   (  0.000215    0.000136    0.000111 )
       0.074241   -0.067668   -0.029555   (  0.000230    0.000145    0.000119 )
      -0.114539   -0.015158   -0.015475   (  0.000249    0.000157    0.000129 )
   M - matrix:
       0.018710   -0.003748   -0.000032   (  0.000067    0.000029    0.000021 )
      -0.003748    0.007482   -0.000029   (  0.000029    0.000025    0.000013 )
      -0.000032   -0.000029    0.003029   (  0.000021    0.000013    0.000013 )
    unit cell:
       5.467(11)  8.646(16) 12.89(2)        
      89.56(15)  89.63(16)  71.53(18) 
      V = 578(2) 
   No constraint
   UB - matrix:
       0.016911   -0.025885    0.043785   (  0.000187    0.000061    0.000110 )
       0.040336    0.033748    0.029587   (  0.000223    0.000073    0.000131 )
      -0.122139    0.007553    0.015485   (  0.000213    0.000070    0.000125 )
   M - matrix:
       0.016831    0.000001    0.000043   (  0.000055    0.000013    0.000020 )
       0.000001    0.001866   -0.000018   (  0.000013    0.000006    0.000006 )
       0.000043   -0.000018    0.003032   (  0.000020    0.000006    0.000013 )
   Constraint
   UB - matrix:
       0.016911   -0.025885    0.043785   (  0.000187    0.000061    0.000110 )
       0.040336    0.033748    0.029587   (  0.000223    0.000073    0.000131 )
      -0.122139    0.007553    0.015485   (  0.000213    0.000070    0.000125 )
   M - matrix:
       0.016772    0.000000    0.000000   (  0.000036    0.000000    0.000000 )
       0.000000    0.001863    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003033   (  0.000000    0.000000    0.000012 )
UB fit with 33 obs out of 47 (total:47,skipped:0) (70.21%)
    unit cell:
       5.467(9) 16.42(3)  12.88(2)        
      89.57(15) 90.34(15) 90.01(15) 
      V = 1156(4) 
    unit cell:
       5.473(6) 16.419(15) 12.87(2)       
      90.0      90.0       90.0     
      V = 1156(3) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 40
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Mon May 08 19:22:05 2017)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: INTENSITY ANALYSIS (Mon May 08 19:22:05 2017)
*******************************************************************************************************

AUTO INFO: Intensity data analysis started at Mon May 08 19:22:05 2017
AUTO INFO: system gain  90.000, electrons/ADU 2.10
HKL list info: 1229 refl (0 shortened)
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
AUTO INFO: 72 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       7   5.188   1.897   40.6  28.6        2 140.932        0.7
       7   1.811   1.608   28.1  57.1        4  49.014        1.4
       7   1.583   1.403    0.3   0.0        0   0.000    13887.3
       7   1.398   1.262   31.9  28.6        2 110.031        1.1
       7   1.217   1.129   14.8  14.3        1  99.185        5.1
       7   1.102   1.036    2.2  28.6        2   7.212      231.6
       7   1.034   0.940    9.5  14.3        1  64.663       12.4
       7   0.937   0.847   14.4  28.6        2  49.426        5.4
       7   0.843   0.811    3.3  28.6        2  10.650      104.9
       9   0.808   0.745    0.3   0.0        0   0.000    11256.3
All:
      72   5.188   0.745   14.2  22.2       16  62.275        5.6
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       7   5.188   1.897   40.6  28.6        2 140.932        0.7
      14   5.188   1.608   34.4  42.9        6  79.653        1.0
      21   5.188   1.403   23.0  28.6        6  79.653        2.1
      28   5.188   1.262   25.2  28.6        8  87.248        1.8
      35   5.188   1.129   23.1  25.7        9  88.574        2.1
      42   5.188   1.036   19.7  26.2       11  73.781        2.9
      49   5.188   0.940   18.2  24.5       12  73.021        3.4
      56   5.188   0.847   17.7  25.0       14  69.650        3.6
      63   5.188   0.811   16.1  25.4       16  62.275        4.3
      72   5.188   0.745   14.2  22.2       16  62.275        5.6
All:
      72   5.188   0.745   14.2  22.2       16  62.275        5.6
To 0.9 Ang:
      51   5.188   0.927   17.8  25.5       13  68.468        3.6
To 1.0 Ang:
      44   5.188   1.023   18.8  25.0       11  73.781        3.2
User settings: From 1000.000 to 0.800 Ang:
      64   5.188   0.808   15.9  25.0       16  62.275        4.5
AUTO INFO: Circle integration min=3 max=15 aver=5.95
HKL list info: 966 refl (0 shortened)
AUTO INFO: 24 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       9   5.188   1.934   31.6  22.2        2 140.932        1.1
       9   1.897   1.608   32.6  55.6        5  58.384        1.1
       9   1.583   1.398    0.3   0.0        0   0.000    17742.7
       9   1.367   1.207   26.0  33.3        3  75.941        1.7
       9   1.199   1.102   11.4  11.1        1  99.185        8.7
       9   1.098   1.023    1.7  22.2        2   7.212      382.4
       9   0.996   0.937   11.4  33.3        3  33.646        8.7
       9   0.927   0.853   18.2  33.3        3  54.071        3.4
       9   0.852   0.814    2.7  22.2        2  10.650      158.8
      15   0.814   0.745    0.9  13.3        2   5.105     1362.7
All:
      96   5.188   0.745   12.9  24.0       23  52.603        6.8
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       9   5.188   1.934   31.6  22.2        2 140.932        1.1
      18   5.188   1.608   32.1  38.9        7  81.969        1.1
      27   5.188   1.398   21.5  25.9        7  81.969        2.4
      36   5.188   1.207   22.6  27.8       10  80.161        2.2
      45   5.188   1.102   20.4  24.4       11  81.890        2.7
      54   5.188   1.023   17.3  24.1       13  70.401        3.8
      63   5.188   0.937   16.4  25.4       16  63.510        4.2
      72   5.188   0.853   16.6  26.4       19  62.019        4.1
      81   5.188   0.814   15.1  25.9       21  57.127        4.9
      96   5.188   0.745   12.9  24.0       23  52.603        6.8
All:
      96   5.188   0.745   12.9  24.0       23  52.603        6.8
To 0.9 Ang:
      64   5.188   0.927   16.2  25.0       16  63.510        4.3
To 1.0 Ang:
      54   5.188   1.023   17.3  24.1       13  70.401        3.8
User settings: From 1000.000 to 0.800 Ang:
      85   5.188   0.808   14.5  25.9       22  54.823        5.4
AUTO INFO: Circle integration min=3 max=15 aver=6.05
//-------------------------------------------------------------------//
//---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------//
//-------------------------------------------------------------------//
VISIBLE RANGE (I/SIG>2):
 #refl     8, #ranges:   0, res limit:   2.14
TOTAL RANGE:
 #refl    85, #ranges:  10, res limit:   0.81
AUTO INFO: Intensity check ended at Mon May 08 19:22:05 2017

*******************************************************************************************************
		Auto analyse stage: 2D MOSAICITY (Mon May 08 19:22:05 2017)
*******************************************************************************************************


Average 2D mosaicity: 1.656  0.833 - obtained from 105 reflection(s)


*******************************************************************************************************
		Auto analyse stage: STRATEGY (Mon May 08 19:22:06 2017)
*******************************************************************************************************


-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: mmm, Friedel couples equivalent: TRUE,absence type: C
DD: 55.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 5.38
e1: 1.66, e2: 0.83, e3: 1.24, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
  0.016910 -0.025885  0.043495 
  0.040336  0.033745  0.029810 
 -0.122138  0.007560  0.015867 

UM S 1.6910294E-002 -2.5885430E-002 4.3495012E-002 4.0335844E-002 3.3744863E-002 2.9809868E-002 -1.2213752E-001 7.5603085E-003 1.5866702E-002
"strategy, constraint" direct lattice  (a, b, c) = (5.467, 16.420, 12.881), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
dd: 55.00

detector rims:
for theta  12.37:(17,17) (256,12) (512,17) (768,17) (1004,20) (1007,512) (1004,1004) (768,1007) (512,1007) (256,1012) (19,1007) (10,512) 
for theta -11.43:(20,20) (256,17) (512,17) (768,12) (1007,17) (1014,512) (1007,1007) (768,1010) (512,1007) (256,1007) (22,1004) (17,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 32
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 320

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  712/715, possible completeness: 99.58%
# seeds in decision tree: 320
# kappa constr seeds in decision tree: 24
# axis seeds in decision tree: 32

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37   -57.00   -30.00   -62.00    42.00   104.00     ---        5.38
  2   O     0.00   -11.43   -37.00   120.00   -88.00    15.00   103.00     ---        5.38

 2 runs, 207.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00   -11.43   -37.00   120.00   -83.00    14.00    97.00     ---        5.38
  2   O     0.00    12.37   -57.00   -30.00     8.00    33.00    25.00     ---        5.38

 2 runs, 122.00 deg

TIME PREDICTION INFO:
suggested exposure time: 3.52, diffraction limit: 0.81
DELETE INFO: Deleting strattmp files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7*.strattmp)

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:22:09 2017)
*******************************************************************************************************

AUTO INFO: 124 peaks in the peak location table
124 peak locations are merged to 49 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 49 unindexed peaks to the CrysAlis peak table (49 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:22:09 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
215 peak differences on 8 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267729!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 215(sub) 215(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00015
Make T-vectors: 4.67948
Make unit cell: 0.01872
Primitive unit cell refinement
UB fit with 108 obs out of 215 (total:215,skipped:0) (50.23%)
   UB - matrix:
      -0.008901    0.051676   -0.043625   (  0.000154    0.000075    0.000073 )
       0.074175   -0.067653   -0.029564   (  0.000148    0.000072    0.000070 )
      -0.114533   -0.014994   -0.015776   (  0.000165    0.000080    0.000078 )
   M - matrix:
       0.018699   -0.003761    0.000002   (  0.000044    0.000017    0.000013 )
      -0.003761    0.007472   -0.000018   (  0.000017    0.000013    0.000007 )
       0.000002   -0.000018    0.003026   (  0.000013    0.000007    0.000008 )
    unit cell:
       5.471(7)  8.655(10) 12.894(15)       
      89.78(9)  89.95(10)  71.45(11)  
      V = 579(1) 
   No constraint
   UB - matrix:
       0.016884   -0.025840    0.043650   (  0.000113    0.000033    0.000065 )
       0.040279    0.033809    0.029627   (  0.000113    0.000032    0.000065 )
      -0.121972    0.007501    0.015739   (  0.000121    0.000035    0.000070 )
   M - matrix:
       0.016785    0.000011    0.000011   (  0.000031    0.000007    0.000011 )
       0.000011    0.001867   -0.000008   (  0.000007    0.000003    0.000003 )
       0.000011   -0.000008    0.003031   (  0.000011    0.000003    0.000007 )
   Constraint
   UB - matrix:
       0.016884   -0.025840    0.043650   (  0.000113    0.000033    0.000065 )
       0.040279    0.033809    0.029627   (  0.000113    0.000032    0.000065 )
      -0.121972    0.007501    0.015739   (  0.000121    0.000035    0.000070 )
   M - matrix:
       0.016854    0.000000    0.000000   (  0.000026    0.000000    0.000000 )
       0.000000    0.001856    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003063   (  0.000000    0.000000    0.000016 )
UB fit with 101 obs out of 215 (total:215,skipped:0) (46.98%)
    unit cell:
       5.475(5) 16.416(16) 12.884(13)       
      89.80(8)  90.09(8)   90.11(8)   
      V = 1158(2) 
    unit cell:
       5.472(4) 16.488(19) 12.83(3)       
      90.0      90.0       90.0     
      V = 1158(3) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267734!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 49(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 155(sub) 35(all), oP(32, 3)    3.87   11.61   12.89  90.03  90.25  90.12 pr:    579.18, r:     579.18
UM TTTSOLUTION  2:   2 164(sub) 23(all), oP(32, 3)    3.87    7.75   12.84  89.76  89.03  89.90 pr:    384.60, r:     384.60
UM TTTSOLUTION  3:   3 172(sub) 22(all), aP(44, 0)    3.83    3.86   12.35  91.67  93.16  90.86 pr:    182.21, r:     182.21
UM TTTSOLUTION  4:   4 133(sub) 16(all), oC(36, 4)    3.97   29.83    7.72  90.00  90.08  90.73 pr:    456.92, r:     913.84
UM TTTSOLUTION  5:   5 169(sub) 15(all), mC(10, 2)    5.51    5.47   13.64  89.13  93.35  90.67 pr:    205.11, r:     410.23
UM TTTSOLUTION  6:   6 121(sub) 12(all), aP(44, 0)    3.84    4.03   14.81  97.00  94.16  94.75 pr:    226.07, r:     226.07
Peak table: 500(sub) 49(all)
Best cell:   155 indexed, Niggli oP(32, 3):     3.87    11.61    12.89    90.03    90.25    90.12 prim:    579.18, red:     579.18
UM TTTSOLUTION  1:   7 155(sub) 35(all), oP(32, 3)    3.87   11.61   12.89  90.03  90.25  90.12 pr:    579.18, r:     579.18
UM TTTSOLUTION  2:   8 164(sub) 23(all), oP(32, 3)    3.87    7.75   12.84  89.76  89.03  89.90 pr:    384.60, r:     384.60
UM TTTSOLUTION  3:   9 172(sub) 22(all), aP(44, 0)    3.83    3.86   12.35  91.67  93.16  90.86 pr:    182.21, r:     182.21
UM TTTSOLUTION  4:  10 133(sub) 16(all), oC(36, 4)    3.97   29.83    7.72  90.00  90.08  90.73 pr:    456.92, r:     913.84
UM TTTSOLUTION  5:  11 169(sub) 15(all), mC(10, 2)    5.51    5.47   13.64  89.13  93.35  90.67 pr:    205.11, r:     410.23
UM TTTSOLUTION  6:  12 121(sub) 12(all), aP(44, 0)    3.84    4.03   14.81  97.00  94.16  94.75 pr:    226.07, r:     226.07
Peak table: 500(sub) 49(all)
Best cell:   155 indexed, Niggli oP(32, 3):     3.87    11.61    12.89    90.03    90.25    90.12 prim:    579.18, red:     579.18
UM TTTSOLUTION  1:  13 155(sub) 35(all), oP(32, 3)    3.87   11.61   12.89  90.03  90.25  90.12 pr:    579.18, r:     579.18
UM TTTSOLUTION  2:  14 164(sub) 23(all), oP(32, 3)    3.87    7.75   12.84  89.76  89.03  89.90 pr:    384.60, r:     384.60
UM TTTSOLUTION  3:  15 172(sub) 22(all), aP(44, 0)    3.83    3.86   12.35  91.67  93.16  90.86 pr:    182.21, r:     182.21
UM TTTSOLUTION  4:  16 133(sub) 16(all), oC(36, 4)    3.97   29.83    7.72  90.00  90.08  90.73 pr:    456.92, r:     913.84
UM TTTSOLUTION  5:  17 169(sub) 15(all), mC(10, 2)    5.51    5.47   13.64  89.13  93.35  90.67 pr:    205.11, r:     410.23
UM TTTSOLUTION  6:  18 121(sub) 12(all), aP(44, 0)    3.84    4.03   14.81  97.00  94.16  94.75 pr:    226.07, r:     226.07
Peak table: 500(sub) 49(all)
Best cell:   155 indexed, Niggli oP(32, 3):     3.87    11.61    12.89    90.03    90.25    90.12 prim:    579.18, red:     579.18
UM TTTSOLUTION  1:  19 155(sub) 35(all), oP(32, 3)    3.87   11.61   12.89  90.03  90.25  90.12 pr:    579.18, r:     579.18
UM TTTSOLUTION  2:  20 164(sub) 23(all), oP(32, 3)    3.87    7.75   12.84  89.76  89.03  89.90 pr:    384.60, r:     384.60
UM TTTSOLUTION  3:  21 172(sub) 22(all), aP(44, 0)    3.83    3.86   12.35  91.67  93.16  90.86 pr:    182.21, r:     182.21
UM TTTSOLUTION  4:  22 133(sub) 16(all), oC(36, 4)    3.97   29.83    7.72  90.00  90.08  90.73 pr:    456.92, r:     913.84
UM TTTSOLUTION  5:  23 169(sub) 15(all), mC(10, 2)    5.51    5.47   13.64  89.13  93.35  90.67 pr:    205.11, r:     410.23
UM TTTSOLUTION  6:  24 121(sub) 12(all), aP(44, 0)    3.84    4.03   14.81  97.00  94.16  94.75 pr:    226.07, r:     226.07
Peak table: 500(sub) 49(all)
Best cell:   155 indexed, Niggli oP(32, 3):     3.87    11.61    12.89    90.03    90.25    90.12 prim:    579.18, red:     579.18
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTT INFO: time limit reached (iokcomputedirax)!
Make subset: 0.00087
Make T-vectors: 10.69514
Make unit cell: 0.15330
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 34 obs out of 49 (total:49,skipped:0) (69.39%)
   UB - matrix:
       0.094456   -0.020274    0.043784   (  0.000238    0.000083    0.000099 )
      -0.061044    0.047170    0.029613   (  0.000255    0.000089    0.000106 )
      -0.144733   -0.033117    0.015507   (  0.000269    0.000094    0.000111 )
   M - matrix:
       0.033596   -0.000001    0.000084   (  0.000095    0.000023    0.000024 )
      -0.000001    0.003733   -0.000004   (  0.000023    0.000011    0.000008 )
       0.000084   -0.000004    0.003034   (  0.000024    0.000008    0.000011 )
    unit cell:
       3.870(6) 11.609(18) 12.88(2)        
      89.93(13) 90.47(13)  89.99(13) 
      V = 579(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 34 obs out of 49 (total:49,skipped:0) (69.39%)
   UB - matrix:
       0.094456   -0.020274    0.043784   (  0.000238    0.000083    0.000099 )
      -0.061044    0.047170    0.029613   (  0.000255    0.000089    0.000106 )
      -0.144733   -0.033117    0.015507   (  0.000269    0.000094    0.000111 )
   M - matrix:
       0.033596   -0.000001    0.000084   (  0.000095    0.000023    0.000024 )
      -0.000001    0.003733   -0.000004   (  0.000023    0.000011    0.000008 )
       0.000084   -0.000004    0.003034   (  0.000024    0.000008    0.000011 )
    unit cell:
       3.870(6) 11.609(18) 12.88(2)        
      89.93(13) 90.47(13)  89.99(13) 
      V = 579(2) 
   No constraint
   UB - matrix:
      -0.094541   -0.020265   -0.043773   (  0.000236    0.000084    0.000100 )
       0.060887    0.047186   -0.029592   (  0.000269    0.000096    0.000114 )
       0.144822   -0.033126   -0.015519   (  0.000265    0.000095    0.000113 )
   M - matrix:
       0.033619   -0.000009    0.000089   (  0.000095    0.000023    0.000024 )
      -0.000009    0.003735    0.000005   (  0.000023    0.000012    0.000008 )
       0.000089    0.000005    0.003033   (  0.000024    0.000008    0.000012 )
   Constraint
   UB - matrix:
      -0.094541   -0.020265   -0.043773   (  0.000236    0.000084    0.000100 )
       0.060887    0.047186   -0.029592   (  0.000269    0.000096    0.000114 )
       0.144822   -0.033126   -0.015519   (  0.000265    0.000095    0.000113 )
   M - matrix:
       0.033496    0.000000    0.000000   (  0.000051    0.000000    0.000000 )
       0.000000    0.003731    0.000000   (  0.000000    0.000009    0.000000 )
       0.000000    0.000000    0.003038   (  0.000000    0.000000    0.000009 )
UB fit with 35 obs out of 49 (total:49,skipped:0) (71.43%)
    unit cell:
       3.869(6) 11.607(19) 12.88(2)        
      90.08(14) 90.51(13)  89.96(13) 
      V = 578(2) 
    unit cell:
       3.874(3) 11.607(14) 12.86(2)       
      90.0      90.0       90.0     
      V = 578(1) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 42
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Mon May 08 19:22:25 2017)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: INTENSITY ANALYSIS (Mon May 08 19:22:25 2017)
*******************************************************************************************************

AUTO INFO: Intensity data analysis started at Mon May 08 19:22:25 2017
AUTO INFO: system gain  90.000, electrons/ADU 2.10
HKL list info: 614 refl (0 shortened)
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
AUTO INFO: 60 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       6   3.522   1.768   46.9  16.7        1 278.276        0.5
       6   1.761   1.608   32.7  66.7        4  49.014        1.1
       6   1.595   1.367   31.6  16.7        1 188.080        1.1
       6   1.301   1.217    6.3  16.7        1  31.982       28.3
       6   1.210   1.146   21.4  33.3        2  63.568        2.5
       6   1.119   1.005    3.0  33.3        2   7.212      128.7
       6   0.991   0.945   11.1  16.7        1  65.360        9.1
       6   0.937   0.893    2.6  16.7        1  13.832      164.1
       6   0.874   0.813   17.8  50.0        3  35.440        3.5
       6   0.803   0.725    1.2  16.7        1   3.682      780.8
All:
      60   3.522   0.725   17.5  28.3       17  60.303        3.7
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       6   3.522   1.768   46.9  16.7        1 278.276        0.5
      12   3.522   1.608   39.8  41.7        5  94.866        0.7
      18   3.522   1.367   37.1  33.3        6 110.402        0.8
      24   3.522   1.217   29.4  29.2        7  99.199        1.3
      30   3.522   1.146   27.8  30.0        9  91.281        1.5
      36   3.522   1.005   23.6  30.6       11  75.996        2.0
      42   3.522   0.945   21.9  28.6       12  75.109        2.4
      48   3.522   0.893   19.5  27.1       13  70.396        3.0
      54   3.522   0.813   19.3  29.6       16  63.842        3.0
      60   3.522   0.725   17.5  28.3       17  60.303        3.7
All:
      60   3.522   0.725   17.5  28.3       17  60.303        3.7
To 0.9 Ang:
      46   3.522   0.918   20.3  28.3       13  70.396        2.7
To 1.0 Ang:
      36   3.522   1.005   23.6  30.6       11  75.996        2.0
User settings: From 1000.000 to 0.800 Ang:
      55   3.522   0.803   19.0  29.1       16  63.842        3.1
AUTO INFO: Circle integration min=3 max=15 aver=6.22
HKL list info: 547 refl (0 shortened)
AUTO INFO: 36 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       9   5.635   1.857   43.2  22.2        2 192.516        0.6
       9   1.802   1.608   21.9  44.4        4  49.014        2.3
       9   1.595   1.389    0.7  11.1        1   4.383     2290.0
       9   1.367   1.217   25.2  22.2        2 110.031        1.8
       9   1.217   1.146   15.3  33.3        3  44.966        4.8
       9   1.140   1.036    2.5  33.3        3   6.707      178.6
       9   1.021   0.952   12.0  33.3        3  34.916        7.8
       9   0.945   0.893    1.9  11.1        1  13.832      317.2
       9   0.883   0.839   19.5  44.4        4  43.411        3.0
      15   0.833   0.725    3.9  33.3        5  10.639       74.8
All:
      96   5.635   0.725   13.9  29.2       28  46.642        5.8
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       9   5.635   1.857   43.2  22.2        2 192.516        0.6
      18   5.635   1.608   32.6  33.3        6  96.848        1.1
      27   5.635   1.389   21.9  25.9        7  83.639        2.3
      37   5.635   1.217   22.3  27.0       10  81.329        2.3
      45   5.635   1.146   21.2  26.7       12  78.369        2.5
      54   5.635   1.036   18.1  27.8       15  64.037        3.4
      63   5.635   0.952   17.2  28.6       18  59.183        3.8
      72   5.635   0.893   15.3  26.4       19  56.796        4.8
      81   5.635   0.839   15.8  28.4       23  54.468        4.5
      96   5.635   0.725   13.9  29.2       28  46.642        5.8
All:
      96   5.635   0.725   13.9  29.2       28  46.642        5.8
To 0.9 Ang:
      70   5.635   0.918   15.7  27.1       19  56.796        4.5
To 1.0 Ang:
      57   5.635   1.005   17.5  28.1       16  61.093        3.7
User settings: From 1000.000 to 0.800 Ang:
      89   5.635   0.803   14.9  29.2       26  49.942        5.1
AUTO INFO: Circle integration min=3 max=15 aver=6.18
//-------------------------------------------------------------------//
//---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------//
//-------------------------------------------------------------------//
VISIBLE RANGE (I/SIG>2):
 #refl    32, #ranges:   4, res limit:   1.26
TOTAL RANGE:
 #refl    89, #ranges:  11, res limit:   0.80
CHEMICAL FORMULA (Z number considered)
K2 Ca2 Fe7 As7 
f000: 491

LS: fit J with E2ref: J= S * F2/[exp(-2B*s2)*f(000)]
 S=0.1300, B=-12.4475


LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)

LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)
 A=489.4492, B=5.3931

AUTO INFO: Intensity check ended at Mon May 08 19:22:25 2017

*******************************************************************************************************
		Auto analyse stage: 2D MOSAICITY (Mon May 08 19:22:25 2017)
*******************************************************************************************************


Average 2D mosaicity: 1.657  0.820 - obtained from 118 reflection(s)


*******************************************************************************************************
		Auto analyse stage: STRATEGY (Mon May 08 19:22:26 2017)
*******************************************************************************************************


-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: mmm, Friedel couples equivalent: TRUE,absence type: P
DD: 55.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 5.06
e1: 1.66, e2: 0.82, e3: 1.24, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
 -0.094540 -0.020289 -0.043497 
  0.060886  0.047201 -0.029815 
  0.144820 -0.033089 -0.015860 

UM S -9.4539617E-002 -2.0289064E-002 -4.3497020E-002 6.0885900E-002 4.7200559E-002 -2.9815467E-002 1.4482027E-001 -3.3089075E-002 -1.5860004E-002
"strategy, constraint" direct lattice  (a, b, c) = (3.869, 11.607, 12.880), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
dd: 55.00

detector rims:
for theta  12.37:(17,17) (256,12) (512,17) (768,17) (1004,20) (1007,512) (1004,1004) (768,1007) (512,1007) (256,1012) (19,1007) (10,512) 
for theta -11.43:(20,20) (256,17) (512,17) (768,12) (1007,17) (1014,512) (1007,1007) (768,1010) (512,1007) (256,1007) (22,1004) (17,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 24
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 312

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  748/751, possible completeness: 99.60%
# seeds in decision tree: 312
# kappa constr seeds in decision tree: 28
# axis seeds in decision tree: 24

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37   -77.00    30.00   -66.00    46.00   112.00     ---        5.06
  2   O     0.00   -11.43   -99.00   -90.00   -20.00    31.00    51.00     ---        5.06
  3   O     0.00    12.37   -37.00    90.00   -64.00    39.00   103.00     ---        5.06

 3 runs, 266.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37   -37.00    90.00   -61.00    24.00    85.00     ---        5.06
  2   O     0.00    12.37   -77.00    30.00   -37.00    -2.00    35.00     ---        5.06

 2 runs, 120.00 deg

TIME PREDICTION INFO:
suggested exposure time: 2.00, diffraction limit: 0.80
DELETE INFO: Deleting strattmp files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7*.strattmp)

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:22:29 2017)
*******************************************************************************************************

AUTO INFO: 133 peaks in the peak location table
133 peak locations are merged to 53 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 53 unindexed peaks to the CrysAlis peak table (53 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:22:29 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
235 peak differences on 9 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267749!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 235(sub) 235(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00020
Make T-vectors: 5.13677
Make unit cell: 0.01855
Primitive unit cell refinement
UB fit with 120 obs out of 235 (total:235,skipped:0) (51.06%)
   UB - matrix:
       0.094515   -0.020266    0.043726   (  0.000123    0.000075    0.000076 )
      -0.061233    0.047067    0.029517   (  0.000102    0.000062    0.000063 )
      -0.144556   -0.033183    0.015664   (  0.000114    0.000069    0.000071 )
   M - matrix:
       0.033579   -0.000001    0.000061   (  0.000042    0.000014    0.000015 )
      -0.000001    0.003727   -0.000017   (  0.000014    0.000008    0.000006 )
       0.000061   -0.000017    0.003029   (  0.000015    0.000006    0.000008 )
    unit cell:
       3.871(4) 11.619(12) 12.889(15)       
      89.72(9)  90.35(9)   90.00(8)   
      V = 580(1) 
   No constraint
   UB - matrix:
      -0.094486   -0.020276   -0.043717   (  0.000120    0.000072    0.000074 )
       0.061207    0.047052   -0.029517   (  0.000106    0.000064    0.000066 )
       0.144538   -0.033184   -0.015667   (  0.000114    0.000069    0.000070 )
   M - matrix:
       0.033565   -0.000001    0.000059   (  0.000042    0.000014    0.000014 )
      -0.000001    0.003726    0.000017   (  0.000014    0.000008    0.000006 )
       0.000059    0.000017    0.003028   (  0.000014    0.000006    0.000008 )
   Constraint
   UB - matrix:
      -0.094486   -0.020276   -0.043717   (  0.000120    0.000072    0.000074 )
       0.061207    0.047052   -0.029517   (  0.000106    0.000064    0.000066 )
       0.144538   -0.033184   -0.015667   (  0.000114    0.000069    0.000070 )
   M - matrix:
       0.033599    0.000000    0.000000   (  0.000035    0.000000    0.000000 )
       0.000000    0.003748    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000014 )
UB fit with 120 obs out of 235 (total:235,skipped:0) (51.06%)
    unit cell:
       3.872(4) 11.620(12) 12.891(14)       
      90.30(9)  90.34(8)   90.00(8)   
      V = 580(1) 
    unit cell:
       3.876(2) 11.607(13) 12.89(3)       
      90.0      90.0       90.0     
      V = 580(2) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267754!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 204(sub) 35(all), tP(11, 6)    3.87    3.87   12.88  90.05  90.11  90.09 pr:    192.49, r:     192.49
UM TTTSOLUTION  2:   2 184(sub) 35(all), oC(38, 4)    5.46   16.42   12.92  89.70  89.77  90.11 pr:    578.68, r:    1157.37
UM TTTSOLUTION  3:   3 144(sub) 34(all), aP(44, 0)    8.65   12.25   13.40  95.30 104.49  98.00 pr:   1349.28, r:    1349.28
UM TTTSOLUTION  4:   4 143(sub) 31(all), aP(44, 0)    8.65   13.95   15.92 109.36 102.71  96.85 pr:   1729.28, r:    1729.28
UM TTTSOLUTION  5:   5 144(sub) 30(all), mP(35, 1)   15.04    3.87   17.26  89.70 106.91  90.02 pr:    960.14, r:     960.14
UM TTTSOLUTION  6:   6 190(sub) 25(all), oC(40, 4)    7.74   25.78    3.87  89.77  90.12  90.10 pr:    385.69, r:     771.38
Peak table: 500(sub) 53(all)
Best cell:   204 indexed, Niggli tP(11, 6):     3.87     3.87    12.88    90.05    90.11    90.09 prim:    192.49, red:     192.49
UM TTTSOLUTION  1:   7 227(sub) 37(all), tP(11, 6)    3.86    3.87   12.94  89.32  89.84  89.88 pr:    193.37, r:     193.37
UM TTTSOLUTION  2:   8 204(sub) 37(all), tP(11, 6)    5.45    5.47   13.01  90.91  90.05  90.06 pr:    388.26, r:     388.26
UM TTTSOLUTION  3:   9 203(sub) 37(all), oC(38, 4)    5.46   16.42   12.95  89.45  90.23  90.10 pr:    580.17, r:    1160.33
UM TTTSOLUTION  4:  10 182(sub) 36(all), aP(44, 0)    8.65   12.24   14.08 110.33  97.56  98.06 pr:   1357.23, r:    1357.23
UM TTTSOLUTION  5:  11 173(sub) 26(all), oC(40, 4)   10.95   25.89    5.47  89.28  90.09  90.45 pr:    775.81, r:    1551.62
Peak table: 500(sub) 53(all)
Best cell:   227 indexed, Niggli tP(11, 6):     3.86     3.87    12.94    89.32    89.84    89.88 prim:    193.37, red:     193.37
UM TTTSOLUTION  1:  12 227(sub) 37(all), tP(11, 6)    3.86    3.87   12.94  89.32  89.84  89.88 pr:    193.37, r:     193.37
UM TTTSOLUTION  2:  13 204(sub) 37(all), tP(11, 6)    5.45    5.47   13.01  90.91  90.05  90.06 pr:    388.26, r:     388.26
UM TTTSOLUTION  3:  14 203(sub) 37(all), oC(38, 4)    5.46   16.42   12.95  89.45  90.23  90.10 pr:    580.17, r:    1160.33
UM TTTSOLUTION  4:  15 182(sub) 36(all), aP(44, 0)    8.65   12.24   14.08 110.33  97.56  98.06 pr:   1357.23, r:    1357.23
UM TTTSOLUTION  5:  16 173(sub) 26(all), oC(40, 4)   10.95   25.89    5.47  89.28  90.09  90.45 pr:    775.81, r:    1551.62
Peak table: 500(sub) 53(all)
Best cell:   227 indexed, Niggli tP(11, 6):     3.86     3.87    12.94    89.32    89.84    89.88 prim:    193.37, red:     193.37
UM TTTSOLUTION  1:  17 227(sub) 37(all), tP(11, 6)    3.86    3.87   12.94  89.32  89.84  89.88 pr:    193.37, r:     193.37
UM TTTSOLUTION  2:  18 204(sub) 37(all), tP(11, 6)    5.45    5.47   13.01  90.91  90.05  90.06 pr:    388.26, r:     388.26
UM TTTSOLUTION  3:  19 203(sub) 37(all), oC(38, 4)    5.46   16.42   12.95  89.45  90.23  90.10 pr:    580.17, r:    1160.33
UM TTTSOLUTION  4:  20 182(sub) 36(all), aP(44, 0)    8.65   12.24   14.08 110.33  97.56  98.06 pr:   1357.23, r:    1357.23
UM TTTSOLUTION  5:  21 173(sub) 26(all), oC(40, 4)   10.95   25.89    5.47  89.28  90.09  90.45 pr:    775.81, r:    1551.62
Peak table: 500(sub) 53(all)
Best cell:   227 indexed, Niggli tP(11, 6):     3.86     3.87    12.94    89.32    89.84    89.88 prim:    193.37, red:     193.37
UM TTTSOLUTION  1:  22 227(sub) 37(all), tP(11, 6)    3.86    3.87   12.94  89.32  89.84  89.88 pr:    193.37, r:     193.37
UM TTTSOLUTION  2:  23 204(sub) 37(all), tP(11, 6)    5.45    5.47   13.01  90.91  90.05  90.06 pr:    388.26, r:     388.26
UM TTTSOLUTION  3:  24 203(sub) 37(all), oC(38, 4)    5.46   16.42   12.95  89.45  90.23  90.10 pr:    580.17, r:    1160.33
UM TTTSOLUTION  4:  25 182(sub) 36(all), aP(44, 0)    8.65   12.24   14.08 110.33  97.56  98.06 pr:   1357.23, r:    1357.23
UM TTTSOLUTION  5:  26 173(sub) 26(all), oC(40, 4)   10.95   25.89    5.47  89.28  90.09  90.45 pr:    775.81, r:    1551.62
Peak table: 500(sub) 53(all)
Best cell:   227 indexed, Niggli tP(11, 6):     3.86     3.87    12.94    89.32    89.84    89.88 prim:    193.37, red:     193.37
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 227(sub) 37(all), tP(11, 6)    3.86    3.87   12.94  89.32  89.84  89.88 pr:    193.37, r:     193.37
UM TTTSOLUTION  2:  28 204(sub) 37(all), tP(11, 6)    5.45    5.47   13.01  90.91  90.05  90.06 pr:    388.26, r:     388.26
UM TTTSOLUTION  3:  29 203(sub) 37(all), oC(38, 4)    5.46   16.42   12.95  89.45  90.23  90.10 pr:    580.17, r:    1160.33
UM TTTSOLUTION  4:  30 182(sub) 36(all), aP(44, 0)    8.65   12.24   14.08 110.33  97.56  98.06 pr:   1357.23, r:    1357.23
UM TTTSOLUTION  5:  31 173(sub) 26(all), oC(40, 4)   10.95   25.89    5.47  89.28  90.09  90.45 pr:    775.81, r:    1551.62
Peak table: 500(sub) 53(all)
Best cell:   227 indexed, Niggli tP(11, 6):     3.86     3.87    12.94    89.32    89.84    89.88 prim:    193.37, red:     193.37
UM TTTSOLUTION  1:  32 227(sub) 37(all), tP(11, 6)    3.86    3.87   12.94  89.32  89.84  89.88 pr:    193.37, r:     193.37
UM TTTSOLUTION  2:  33 204(sub) 37(all), tP(11, 6)    5.45    5.47   13.01  90.91  90.05  90.06 pr:    388.26, r:     388.26
UM TTTSOLUTION  3:  34 203(sub) 37(all), oC(38, 4)    5.46   16.42   12.95  89.45  90.23  90.10 pr:    580.17, r:    1160.33
UM TTTSOLUTION  4:  35 182(sub) 36(all), aP(44, 0)    8.65   12.24   14.08 110.33  97.56  98.06 pr:   1357.23, r:    1357.23
UM TTTSOLUTION  5:  36 173(sub) 26(all), oC(40, 4)   10.95   25.89    5.47  89.28  90.09  90.45 pr:    775.81, r:    1551.62
Peak table: 500(sub) 53(all)
Best cell:   227 indexed, Niggli tP(11, 6):     3.86     3.87    12.94    89.32    89.84    89.88 prim:    193.37, red:     193.37
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  37 227(sub) 37(all), tP(11, 6)    3.86    3.87   12.94  89.32  89.84  89.88 pr:    193.37, r:     193.37
UM TTTSOLUTION  2:  38 204(sub) 37(all), tP(11, 6)    5.45    5.47   13.01  90.91  90.05  90.06 pr:    388.26, r:     388.26
UM TTTSOLUTION  3:  39 203(sub) 37(all), oC(38, 4)    5.46   16.42   12.95  89.45  90.23  90.10 pr:    580.17, r:    1160.33
UM TTTSOLUTION  4:  40 182(sub) 36(all), aP(44, 0)    8.65   12.24   14.08 110.33  97.56  98.06 pr:   1357.23, r:    1357.23
UM TTTSOLUTION  5:  41 173(sub) 26(all), oC(40, 4)   10.95   25.89    5.47  89.28  90.09  90.45 pr:    775.81, r:    1551.62
Peak table: 500(sub) 53(all)
Best cell:   227 indexed, Niggli tP(11, 6):     3.86     3.87    12.94    89.32    89.84    89.88 prim:    193.37, red:     193.37
UM TTTSOLUTION  1:  42 227(sub) 37(all), tP(11, 6)    3.86    3.87   12.94  89.32  89.84  89.88 pr:    193.37, r:     193.37
UM TTTSOLUTION  2:  43 204(sub) 37(all), tP(11, 6)    5.45    5.47   13.01  90.91  90.05  90.06 pr:    388.26, r:     388.26
UM TTTSOLUTION  3:  44 203(sub) 37(all), oC(38, 4)    5.46   16.42   12.95  89.45  90.23  90.10 pr:    580.17, r:    1160.33
UM TTTSOLUTION  4:  45 182(sub) 36(all), aP(44, 0)    8.65   12.24   14.08 110.33  97.56  98.06 pr:   1357.23, r:    1357.23
UM TTTSOLUTION  5:  46 173(sub) 26(all), oC(40, 4)   10.95   25.89    5.47  89.28  90.09  90.45 pr:    775.81, r:    1551.62
Peak table: 500(sub) 53(all)
Best cell:   227 indexed, Niggli tP(11, 6):     3.86     3.87    12.94    89.32    89.84    89.88 prim:    193.37, red:     193.37
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  47 227(sub) 37(all), tP(11, 6)    3.86    3.87   12.94  89.32  89.84  89.88 pr:    193.37, r:     193.37
UM TTTSOLUTION  2:  48 204(sub) 37(all), tP(11, 6)    5.45    5.47   13.01  90.91  90.05  90.06 pr:    388.26, r:     388.26
UM TTTSOLUTION  3:  49 203(sub) 37(all), oC(38, 4)    5.46   16.42   12.95  89.45  90.23  90.10 pr:    580.17, r:    1160.33
UM TTTSOLUTION  4:  50 182(sub) 36(all), aP(44, 0)    8.65   12.24   14.08 110.33  97.56  98.06 pr:   1357.23, r:    1357.23
UM TTTSOLUTION  5:  51 173(sub) 26(all), oC(40, 4)   10.95   25.89    5.47  89.28  90.09  90.45 pr:    775.81, r:    1551.62
Peak table: 500(sub) 53(all)
Best cell:   227 indexed, Niggli tP(11, 6):     3.86     3.87    12.94    89.32    89.84    89.88 prim:    193.37, red:     193.37
UM TTTSOLUTION  1:  52 227(sub) 37(all), tP(11, 6)    3.86    3.87   12.94  89.32  89.84  89.88 pr:    193.37, r:     193.37
UM TTTSOLUTION  2:  53 204(sub) 37(all), tP(11, 6)    5.45    5.47   13.01  90.91  90.05  90.06 pr:    388.26, r:     388.26
UM TTTSOLUTION  3:  54 203(sub) 37(all), oC(38, 4)    5.46   16.42   12.95  89.45  90.23  90.10 pr:    580.17, r:    1160.33
UM TTTSOLUTION  4:  55 182(sub) 36(all), aP(44, 0)    8.65   12.24   14.08 110.33  97.56  98.06 pr:   1357.23, r:    1357.23
UM TTTSOLUTION  5:  56 173(sub) 26(all), oC(40, 4)   10.95   25.89    5.47  89.28  90.09  90.45 pr:    775.81, r:    1551.62
Peak table: 500(sub) 53(all)
Best cell:   227 indexed, Niggli tP(11, 6):     3.86     3.87    12.94    89.32    89.84    89.88 prim:    193.37, red:     193.37
Make subset: 0.00115
Make T-vectors: 7.33925
Make unit cell: 0.31818
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 37 obs out of 53 (total:53,skipped:0) (69.81%)
   UB - matrix:
      -0.060813   -0.094540    0.043759   (  0.000233    0.000225    0.000092 )
       0.141553    0.060926    0.029581   (  0.000277    0.000267    0.000109 )
      -0.099345    0.144788    0.015529   (  0.000261    0.000252    0.000103 )
   M - matrix:
       0.033605   -0.000010   -0.000017   (  0.000098    0.000067    0.000024 )
      -0.000010    0.033614   -0.000086   (  0.000067    0.000091    0.000023 )
      -0.000017   -0.000086    0.003031   (  0.000024    0.000023    0.000011 )
    unit cell:
       3.869(6)  3.869(6) 12.88(2)        
      89.51(12) 89.91(13) 89.98(12) 
      V = 192.9(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 37 obs out of 53 (total:53,skipped:0) (69.81%)
   UB - matrix:
      -0.060813   -0.094540    0.043759   (  0.000233    0.000225    0.000092 )
       0.141553    0.060926    0.029581   (  0.000277    0.000267    0.000109 )
      -0.099345    0.144788    0.015529   (  0.000261    0.000252    0.000103 )
   M - matrix:
       0.033605   -0.000010   -0.000017   (  0.000098    0.000067    0.000024 )
      -0.000010    0.033614   -0.000086   (  0.000067    0.000091    0.000023 )
      -0.000017   -0.000086    0.003031   (  0.000024    0.000023    0.000011 )
    unit cell:
       3.869(6)  3.869(6) 12.88(2)        
      89.51(12) 89.91(13) 89.98(12) 
      V = 192.9(5) 
   No constraint
   UB - matrix:
       0.094540    0.060813   -0.043759   (  0.000225    0.000233    0.000092 )
      -0.060926   -0.141553   -0.029581   (  0.000267    0.000277    0.000109 )
      -0.144788    0.099345   -0.015529   (  0.000252    0.000261    0.000103 )
   M - matrix:
       0.033614   -0.000010   -0.000086   (  0.000091    0.000067    0.000023 )
      -0.000010    0.033605   -0.000017   (  0.000067    0.000098    0.000024 )
      -0.000086   -0.000017    0.003031   (  0.000023    0.000024    0.000011 )
   Constraint
   UB - matrix:
       0.094540    0.060813   -0.043759   (  0.000225    0.000233    0.000092 )
      -0.060926   -0.141553   -0.029581   (  0.000267    0.000277    0.000109 )
      -0.144788    0.099345   -0.015529   (  0.000252    0.000261    0.000103 )
   M - matrix:
       0.033551    0.000000    0.000000   (  0.000066    0.000000    0.000000 )
       0.000000    0.033551    0.000000   (  0.000000    0.000066    0.000000 )
       0.000000    0.000000    0.003065   (  0.000000    0.000000    0.000017 )
UB fit with 37 obs out of 53 (total:53,skipped:0) (69.81%)
    unit cell:
       3.869(6)  3.869(6) 12.88(2)        
      89.91(13) 89.51(12) 89.98(12) 
      V = 192.9(5) 
    unit cell:
       3.877(4)  3.877(4) 12.83(3)       
      90.0      90.0      90.0     
      V = 192.9(6) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 46
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Mon May 08 19:22:42 2017)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: INTENSITY ANALYSIS (Mon May 08 19:22:42 2017)
*******************************************************************************************************

AUTO INFO: Intensity data analysis started at Mon May 08 19:22:42 2017
AUTO INFO: system gain  90.000, electrons/ADU 2.10
HKL list info: 209 refl (0 shortened)
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
AUTO INFO: 19 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   1.934   1.934  278.3 100.0        1 278.276        0.0
       1   1.713   1.713   42.8 100.0        1  42.803        0.6
       1   1.668   1.668   16.3 100.0        1  16.300        4.2
       1   1.652   1.652    6.9 100.0        1   6.900       23.6
       1   1.609   1.609  130.1 100.0        1 130.052        0.1
       1   1.368   1.368  188.1 100.0        1 188.080        0.0
       1   1.301   1.301    2.9   0.0        0   0.000      138.2
       1   1.284   1.284   32.0 100.0        1  31.982        1.1
       1   1.217   1.217    2.5   0.0        0   0.000      183.4
      10   1.146   0.772   30.2  90.0        9  33.567        1.2
All:
      19   1.934   0.772   52.7  84.2       16  62.281        0.4
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   1.934   1.934  278.3 100.0        1 278.276        0.0
       2   1.934   1.713  160.5 100.0        2 160.540        0.0
       3   1.934   1.668  112.5 100.0        3 112.460        0.1
       4   1.934   1.652   86.1 100.0        4  86.070        0.2
       5   1.934   1.609   94.9 100.0        5  94.866        0.1
       6   1.934   1.368  110.4 100.0        6 110.402        0.1
       7   1.934   1.301   95.0  85.7        6 110.402        0.1
       8   1.934   1.284   87.2  87.5        7  99.199        0.1
       9   1.934   1.217   77.7  77.8        7  99.199        0.2
      19   1.934   0.772   52.7  84.2       16  62.281        0.4
All:
      19   1.934   0.772   52.7  84.2       16  62.281        0.4
To 0.9 Ang:
      15   1.934   0.936   59.5  80.0       12  73.875        0.3
To 1.0 Ang:
      12   1.934   1.057   67.8  83.3       10  80.800        0.2
User settings: From 1000.000 to 0.800 Ang:
      18   1.934   0.813   55.5  83.3       15  66.188        0.4
AUTO INFO: Circle integration min=3 max=15 aver=11.63
HKL list info: 187 refl (0 shortened)
AUTO INFO: 13 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       3   1.934   1.713  142.6 100.0        3 142.612        0.1
       3   1.668   1.609   51.1 100.0        3  51.084        0.4
       3   1.438   1.301   66.2  66.7        2  97.861        0.3
       3   1.284   1.217   13.4  66.7        2  19.872        6.3
       3   1.217   1.098   36.9  66.7        2  54.046        0.8
       3   1.060   1.021    9.4 100.0        3   9.386       12.8
       3   0.991   0.945   29.1  66.7        2  43.553        1.3
       3   0.936   0.865   49.5 100.0        3  49.496        0.5
       3   0.857   0.830   24.1 100.0        3  24.115        1.9
       5   0.813   0.772    4.8  80.0        4   5.940       48.7
All:
      32   1.934   0.772   40.3  84.4       27  47.574        0.7
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       3   1.934   1.713  142.6 100.0        3 142.612        0.1
       6   1.934   1.609   96.8 100.0        6  96.848        0.1
       9   1.934   1.301   86.6  88.9        8  97.101        0.1
      13   1.934   1.217   63.3  76.9       10  81.655        0.3
      15   1.934   1.098   62.0  80.0       12  77.054        0.3
      18   1.934   1.021   53.3  83.3       15  63.520        0.4
      21   1.934   0.945   49.8  81.0       17  61.171        0.5
      24   1.934   0.865   49.8  83.3       20  59.420        0.5
      27   1.934   0.830   46.9  85.2       23  54.815        0.5
      32   1.934   0.772   40.3  84.4       27  47.574        0.7
All:
      32   1.934   0.772   40.3  84.4       27  47.574        0.7
To 0.9 Ang:
      22   1.934   0.936   48.2  81.8       18  58.541        0.5
To 1.0 Ang:
      18   1.934   1.021   53.3  83.3       15  63.520        0.4
User settings: From 1000.000 to 0.800 Ang:
      29   1.934   0.812   44.2  86.2       25  51.082        0.6
AUTO INFO: Circle integration min=3 max=15 aver=11.24
//-------------------------------------------------------------------//
//---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------//
//-------------------------------------------------------------------//
VISIBLE RANGE (I/SIG>2):
 #refl    29, #ranges:   3, res limit:   0.81
TOTAL RANGE:
 #refl    29, #ranges:   3, res limit:   0.81
CHEMICAL FORMULA (Z number considered)
K1 Ca1 Fe3 As3 
f000: 216

LS: fit J with E2ref: J= S * F2/[exp(-2B*s2)*f(000)]
 S=0.0079, B=-6.3372


LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)

LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)
 A=1930.3172, B=1.5604

AUTO INFO: Intensity check ended at Mon May 08 19:22:42 2017

*******************************************************************************************************
		Auto analyse stage: 2D MOSAICITY (Mon May 08 19:22:42 2017)
*******************************************************************************************************


Average 2D mosaicity: 1.686  0.825 - obtained from 131 reflection(s)


*******************************************************************************************************
		Auto analyse stage: STRATEGY (Mon May 08 19:22:43 2017)
*******************************************************************************************************


-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: 4/m (tetra-c), Friedel couples equivalent: TRUE,absence type: P
DD: 55.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 1.00
e1: 1.69, e2: 0.82, e3: 1.26, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
  0.094533  0.060845 -0.043488 
 -0.060922 -0.141579 -0.029808 
 -0.144777  0.099305 -0.015852 

UM S 9.4533201E-002 6.0845236E-002 -4.3487528E-002 -6.0921577E-002 -1.4157940E-001 -2.9808195E-002 -1.4477720E-001 9.9305247E-002 -1.5852310E-002
"strategy, constraint" direct lattice  (a, b, c) = (3.869, 3.869, 12.884), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
dd: 55.00

detector rims:
for theta  12.37:(17,17) (256,12) (512,17) (768,17) (1004,20) (1006,512) (1004,1004) (768,1007) (512,1007) (256,1012) (19,1007) (11,512) 
for theta -11.43:(20,20) (256,17) (512,17) (768,12) (1007,17) (1013,512) (1007,1007) (768,1010) (512,1007) (256,1007) (22,1004) (18,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 24
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 312

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  217/218, possible completeness: 99.54%
# seeds in decision tree: 312
# kappa constr seeds in decision tree: 28
# axis seeds in decision tree: 24

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37    77.00    90.00   -21.00    91.00   112.00     ---        1.00

 1 runs, 112.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37    77.00    90.00    42.00    77.00    35.00     ---        1.00
  2   O     0.00    12.37    77.00    90.00   -16.00    40.00    56.00     ---        1.00

 2 runs, 91.00 deg

TIME PREDICTION INFO:
suggested exposure time: 2.00, diffraction limit: 0.83
DELETE INFO: Deleting strattmp files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7*.strattmp)

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:22:45 2017)
*******************************************************************************************************

AUTO INFO: 145 peaks in the peak location table
145 peak locations are merged to 59 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 59 unindexed peaks to the CrysAlis peak table (59 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:22:45 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
263 peak differences on 10 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267765!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 263(sub) 263(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00019
Make T-vectors: 5.56854
Make unit cell: 0.01788
Primitive unit cell refinement
UB fit with 134 obs out of 263 (total:263,skipped:0) (50.95%)
   UB - matrix:
      -0.060696   -0.094618    0.043662   (  0.000207    0.000116    0.000072 )
       0.141435    0.061155    0.029505   (  0.000181    0.000101    0.000063 )
      -0.099626    0.144532    0.015705   (  0.000195    0.000109    0.000068 )
   M - matrix:
       0.033613   -0.000007   -0.000042   (  0.000069    0.000041    0.000016 )
      -0.000007    0.033582   -0.000057   (  0.000041    0.000040    0.000014 )
      -0.000042   -0.000057    0.003024   (  0.000016    0.000014    0.000008 )
    unit cell:
       3.869(4)  3.871(4) 12.900(14)       
      89.68(8)  89.76(8)  89.99(8)   
      V = 193.2(3) 
   No constraint
   UB - matrix:
      -0.060621   -0.094618    0.043644   (  0.000211    0.000115    0.000072 )
       0.141522    0.061156    0.029484   (  0.000184    0.000100    0.000063 )
      -0.099660    0.144532    0.015713   (  0.000201    0.000109    0.000068 )
   M - matrix:
       0.033636   -0.000013   -0.000039   (  0.000070    0.000042    0.000016 )
      -0.000013    0.033582   -0.000055   (  0.000042    0.000040    0.000014 )
      -0.000039   -0.000055    0.003021   (  0.000016    0.000014    0.000008 )
   Constraint
   UB - matrix:
      -0.060621   -0.094618    0.043644   (  0.000211    0.000115    0.000072 )
       0.141522    0.061156    0.029484   (  0.000184    0.000100    0.000063 )
      -0.099660    0.144532    0.015713   (  0.000201    0.000109    0.000068 )
   M - matrix:
       0.033675    0.000000    0.000000   (  0.000049    0.000000    0.000000 )
       0.000000    0.033675    0.000000   (  0.000000    0.000049    0.000000 )
       0.000000    0.000000    0.003065   (  0.000000    0.000000    0.000020 )
UB fit with 133 obs out of 263 (total:263,skipped:0) (50.57%)
    unit cell:
       3.868(4)  3.871(4) 12.905(14)       
      89.68(8)  89.78(8)  89.98(8)   
      V = 193.2(3) 
    unit cell:
       3.877(3)  3.877(3) 12.85(4)       
      90.0      90.0      90.0     
      V = 193.2(7) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267770!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 59(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 212(sub) 39(all), tI(15, 7)    3.87    3.87   12.70  89.97  89.40  90.04 pr:     95.11, r:     190.21
UM TTTSOLUTION  2:   2 191(sub) 40(all), tP(11, 6)    3.87    3.87   12.93  89.81  89.80  89.94 pr:    193.41, r:     193.41
UM TTTSOLUTION  3:   3 197(sub) 37(all), oF(26, 5)    5.47   12.71   16.42  90.03  90.07  90.41 pr:    285.53, r:    1142.12
UM TTTSOLUTION  4:   4 168(sub) 36(all), mI(27, 2)   16.90    5.47   14.07  90.07 116.77  90.04 pr:    580.27, r:    1160.54
UM TTTSOLUTION  5:   5 187(sub) 32(all), aP(44, 0)    6.89    8.64    8.66  90.03 111.87  96.57 pr:    474.35, r:     474.35
UM TTTSOLUTION  6:   6 182(sub) 31(all), oC(40, 4)    7.73   25.86    3.87  89.77  90.00  90.11 pr:    386.61, r:     773.22
Peak table: 500(sub) 59(all)
Best cell:   212 indexed, Niggli tI(15, 7):     3.87     3.87    12.70    89.97    89.40    90.04 prim:     95.11, red:     190.21
UM TTTSOLUTION  1:   7 212(sub) 39(all), tI(15, 7)    3.87    3.87   12.70  89.97  89.40  90.04 pr:     95.11, r:     190.21
UM TTTSOLUTION  2:   8 191(sub) 40(all), tP(11, 6)    3.87    3.87   12.93  89.81  89.80  89.94 pr:    193.41, r:     193.41
UM TTTSOLUTION  3:   9 197(sub) 37(all), oF(26, 5)    5.47   12.71   16.42  90.03  90.07  90.41 pr:    285.53, r:    1142.12
UM TTTSOLUTION  4:  10 168(sub) 36(all), mI(27, 2)   16.90    5.47   14.07  90.07 116.77  90.04 pr:    580.27, r:    1160.54
UM TTTSOLUTION  5:  11 187(sub) 32(all), aP(44, 0)    6.89    8.64    8.66  90.03 111.87  96.57 pr:    474.35, r:     474.35
UM TTTSOLUTION  6:  12 182(sub) 31(all), oC(40, 4)    7.73   25.86    3.87  89.77  90.00  90.11 pr:    386.61, r:     773.22
Peak table: 500(sub) 59(all)
Best cell:   212 indexed, Niggli tI(15, 7):     3.87     3.87    12.70    89.97    89.40    90.04 prim:     95.11, red:     190.21
UM TTTSOLUTION  1:  13 212(sub) 39(all), tI(15, 7)    3.87    3.87   12.70  89.97  89.40  90.04 pr:     95.11, r:     190.21
UM TTTSOLUTION  2:  14 191(sub) 40(all), tP(11, 6)    3.87    3.87   12.93  89.81  89.80  89.94 pr:    193.41, r:     193.41
UM TTTSOLUTION  3:  15 197(sub) 37(all), oF(26, 5)    5.47   12.71   16.42  90.03  90.07  90.41 pr:    285.53, r:    1142.12
UM TTTSOLUTION  4:  16 168(sub) 36(all), mI(27, 2)   16.90    5.47   14.07  90.07 116.77  90.04 pr:    580.27, r:    1160.54
UM TTTSOLUTION  5:  17 187(sub) 32(all), aP(44, 0)    6.89    8.64    8.66  90.03 111.87  96.57 pr:    474.35, r:     474.35
UM TTTSOLUTION  6:  18 182(sub) 31(all), oC(40, 4)    7.73   25.86    3.87  89.77  90.00  90.11 pr:    386.61, r:     773.22
Peak table: 500(sub) 59(all)
Best cell:   212 indexed, Niggli tI(15, 7):     3.87     3.87    12.70    89.97    89.40    90.04 prim:     95.11, red:     190.21
UM TTTSOLUTION  1:  19 212(sub) 39(all), tI(15, 7)    3.87    3.87   12.70  89.97  89.40  90.04 pr:     95.11, r:     190.21
UM TTTSOLUTION  2:  20 191(sub) 40(all), tP(11, 6)    3.87    3.87   12.93  89.81  89.80  89.94 pr:    193.41, r:     193.41
UM TTTSOLUTION  3:  21 197(sub) 37(all), oF(26, 5)    5.47   12.71   16.42  90.03  90.07  90.41 pr:    285.53, r:    1142.12
UM TTTSOLUTION  4:  22 168(sub) 36(all), mI(27, 2)   16.90    5.47   14.07  90.07 116.77  90.04 pr:    580.27, r:    1160.54
UM TTTSOLUTION  5:  23 187(sub) 32(all), aP(44, 0)    6.89    8.64    8.66  90.03 111.87  96.57 pr:    474.35, r:     474.35
UM TTTSOLUTION  6:  24 182(sub) 31(all), oC(40, 4)    7.73   25.86    3.87  89.77  90.00  90.11 pr:    386.61, r:     773.22
Peak table: 500(sub) 59(all)
Best cell:   212 indexed, Niggli tI(15, 7):     3.87     3.87    12.70    89.97    89.40    90.04 prim:     95.11, red:     190.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 212(sub) 39(all), tI(15, 7)    3.87    3.87   12.70  89.97  89.40  90.04 pr:     95.11, r:     190.21
UM TTTSOLUTION  2:  26 191(sub) 40(all), tP(11, 6)    3.87    3.87   12.93  89.81  89.80  89.94 pr:    193.41, r:     193.41
UM TTTSOLUTION  3:  27 197(sub) 37(all), oF(26, 5)    5.47   12.71   16.42  90.03  90.07  90.41 pr:    285.53, r:    1142.12
UM TTTSOLUTION  4:  28 168(sub) 36(all), mI(27, 2)   16.90    5.47   14.07  90.07 116.77  90.04 pr:    580.27, r:    1160.54
UM TTTSOLUTION  5:  29 187(sub) 32(all), aP(44, 0)    6.89    8.64    8.66  90.03 111.87  96.57 pr:    474.35, r:     474.35
UM TTTSOLUTION  6:  30 182(sub) 31(all), oC(40, 4)    7.73   25.86    3.87  89.77  90.00  90.11 pr:    386.61, r:     773.22
Peak table: 500(sub) 59(all)
Best cell:   212 indexed, Niggli tI(15, 7):     3.87     3.87    12.70    89.97    89.40    90.04 prim:     95.11, red:     190.21
UM TTTSOLUTION  1:  31 212(sub) 39(all), tI(15, 7)    3.87    3.87   12.70  89.97  89.40  90.04 pr:     95.11, r:     190.21
UM TTTSOLUTION  2:  32 191(sub) 40(all), tP(11, 6)    3.87    3.87   12.93  89.81  89.80  89.94 pr:    193.41, r:     193.41
UM TTTSOLUTION  3:  33 197(sub) 37(all), oF(26, 5)    5.47   12.71   16.42  90.03  90.07  90.41 pr:    285.53, r:    1142.12
UM TTTSOLUTION  4:  34 168(sub) 36(all), mI(27, 2)   16.90    5.47   14.07  90.07 116.77  90.04 pr:    580.27, r:    1160.54
UM TTTSOLUTION  5:  35 187(sub) 32(all), aP(44, 0)    6.89    8.64    8.66  90.03 111.87  96.57 pr:    474.35, r:     474.35
UM TTTSOLUTION  6:  36 182(sub) 31(all), oC(40, 4)    7.73   25.86    3.87  89.77  90.00  90.11 pr:    386.61, r:     773.22
Peak table: 500(sub) 59(all)
Best cell:   212 indexed, Niggli tI(15, 7):     3.87     3.87    12.70    89.97    89.40    90.04 prim:     95.11, red:     190.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  37 212(sub) 39(all), tI(15, 7)    3.87    3.87   12.70  89.97  89.40  90.04 pr:     95.11, r:     190.21
UM TTTSOLUTION  2:  38 191(sub) 40(all), tP(11, 6)    3.87    3.87   12.93  89.81  89.80  89.94 pr:    193.41, r:     193.41
UM TTTSOLUTION  3:  39 197(sub) 37(all), oF(26, 5)    5.47   12.71   16.42  90.03  90.07  90.41 pr:    285.53, r:    1142.12
UM TTTSOLUTION  4:  40 168(sub) 36(all), mI(27, 2)   16.90    5.47   14.07  90.07 116.77  90.04 pr:    580.27, r:    1160.54
UM TTTSOLUTION  5:  41 187(sub) 32(all), aP(44, 0)    6.89    8.64    8.66  90.03 111.87  96.57 pr:    474.35, r:     474.35
UM TTTSOLUTION  6:  42 182(sub) 31(all), oC(40, 4)    7.73   25.86    3.87  89.77  90.00  90.11 pr:    386.61, r:     773.22
Peak table: 500(sub) 59(all)
Best cell:   212 indexed, Niggli tI(15, 7):     3.87     3.87    12.70    89.97    89.40    90.04 prim:     95.11, red:     190.21
UM TTTSOLUTION  1:  43 212(sub) 39(all), tI(15, 7)    3.87    3.87   12.70  89.97  89.40  90.04 pr:     95.11, r:     190.21
UM TTTSOLUTION  2:  44 191(sub) 40(all), tP(11, 6)    3.87    3.87   12.93  89.81  89.80  89.94 pr:    193.41, r:     193.41
UM TTTSOLUTION  3:  45 197(sub) 37(all), oF(26, 5)    5.47   12.71   16.42  90.03  90.07  90.41 pr:    285.53, r:    1142.12
UM TTTSOLUTION  4:  46 168(sub) 36(all), mI(27, 2)   16.90    5.47   14.07  90.07 116.77  90.04 pr:    580.27, r:    1160.54
UM TTTSOLUTION  5:  47 187(sub) 32(all), aP(44, 0)    6.89    8.64    8.66  90.03 111.87  96.57 pr:    474.35, r:     474.35
UM TTTSOLUTION  6:  48 182(sub) 31(all), oC(40, 4)    7.73   25.86    3.87  89.77  90.00  90.11 pr:    386.61, r:     773.22
Peak table: 500(sub) 59(all)
Best cell:   212 indexed, Niggli tI(15, 7):     3.87     3.87    12.70    89.97    89.40    90.04 prim:     95.11, red:     190.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 212(sub) 39(all), tI(15, 7)    3.87    3.87   12.70  89.97  89.40  90.04 pr:     95.11, r:     190.21
UM TTTSOLUTION  2:  50 191(sub) 40(all), tP(11, 6)    3.87    3.87   12.93  89.81  89.80  89.94 pr:    193.41, r:     193.41
UM TTTSOLUTION  3:  51 197(sub) 37(all), oF(26, 5)    5.47   12.71   16.42  90.03  90.07  90.41 pr:    285.53, r:    1142.12
UM TTTSOLUTION  4:  52 168(sub) 36(all), mI(27, 2)   16.90    5.47   14.07  90.07 116.77  90.04 pr:    580.27, r:    1160.54
UM TTTSOLUTION  5:  53 187(sub) 32(all), aP(44, 0)    6.89    8.64    8.66  90.03 111.87  96.57 pr:    474.35, r:     474.35
UM TTTSOLUTION  6:  54 182(sub) 31(all), oC(40, 4)    7.73   25.86    3.87  89.77  90.00  90.11 pr:    386.61, r:     773.22
Peak table: 500(sub) 59(all)
Best cell:   212 indexed, Niggli tI(15, 7):     3.87     3.87    12.70    89.97    89.40    90.04 prim:     95.11, red:     190.21
UM TTTSOLUTION  1:  55 212(sub) 39(all), tI(15, 7)    3.87    3.87   12.70  89.97  89.40  90.04 pr:     95.11, r:     190.21
UM TTTSOLUTION  2:  56 191(sub) 40(all), tP(11, 6)    3.87    3.87   12.93  89.81  89.80  89.94 pr:    193.41, r:     193.41
UM TTTSOLUTION  3:  57 197(sub) 37(all), oF(26, 5)    5.47   12.71   16.42  90.03  90.07  90.41 pr:    285.53, r:    1142.12
UM TTTSOLUTION  4:  58 168(sub) 36(all), mI(27, 2)   16.90    5.47   14.07  90.07 116.77  90.04 pr:    580.27, r:    1160.54
UM TTTSOLUTION  5:  59 187(sub) 32(all), aP(44, 0)    6.89    8.64    8.66  90.03 111.87  96.57 pr:    474.35, r:     474.35
UM TTTSOLUTION  6:  60 182(sub) 31(all), oC(40, 4)    7.73   25.86    3.87  89.77  90.00  90.11 pr:    386.61, r:     773.22
Peak table: 500(sub) 59(all)
Best cell:   212 indexed, Niggli tI(15, 7):     3.87     3.87    12.70    89.97    89.40    90.04 prim:     95.11, red:     190.21
Make subset: 0.00112
Make T-vectors: 13.86864
Make unit cell: 0.54336
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 33 obs out of 59 (total:59,skipped:0) (55.93%)
   UB - matrix:
      -0.104077    0.049794   -0.088179   (  0.000696    0.000558    0.000673 )
       0.111777   -0.091187   -0.059592   (  0.000508    0.000407    0.000491 )
      -0.114917   -0.160370   -0.031076   (  0.000460    0.000369    0.000445 )
   M - matrix:
       0.036532    0.003054    0.006088   (  0.000212    0.000127    0.000124 )
       0.003054    0.036513    0.006027   (  0.000127    0.000150    0.000107 )
       0.006088    0.006027    0.012292   (  0.000124    0.000107    0.000135 )
    unit cell:
        3.874(14)   3.872(12)  6.94(3)       
      105.8(3)    106.0(4)    90.1(3)  
      V = 96.0(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 33 obs out of 59 (total:59,skipped:0) (55.93%)
   UB - matrix:
      -0.104077    0.049794   -0.088179   (  0.000696    0.000558    0.000673 )
       0.111777   -0.091187   -0.059592   (  0.000508    0.000407    0.000491 )
      -0.114917   -0.160370   -0.031076   (  0.000460    0.000369    0.000445 )
   M - matrix:
       0.036532    0.003054    0.006088   (  0.000212    0.000127    0.000124 )
       0.003054    0.036513    0.006027   (  0.000127    0.000150    0.000107 )
       0.006088    0.006027    0.012292   (  0.000124    0.000107    0.000135 )
    unit cell:
        3.874(14)   3.872(12)  6.94(3)       
      105.8(3)    106.0(4)    90.1(3)  
      V = 96.0(7) 
   No constraint
   UB - matrix:
      -0.094107    0.060512    0.043761   (  0.000236    0.000265    0.000101 )
       0.061430   -0.141863    0.029587   (  0.000221    0.000249    0.000095 )
       0.144760    0.099187    0.015530   (  0.000230    0.000260    0.000099 )
   M - matrix:
       0.033585   -0.000051   -0.000053   (  0.000085    0.000063    0.000022 )
      -0.000051    0.033625   -0.000009   (  0.000063    0.000093    0.000023 )
      -0.000053   -0.000009    0.003032   (  0.000022    0.000023    0.000011 )
   Constraint
   UB - matrix:
      -0.094107    0.060512    0.043761   (  0.000236    0.000265    0.000101 )
       0.061430   -0.141863    0.029587   (  0.000221    0.000249    0.000095 )
       0.144760    0.099187    0.015530   (  0.000230    0.000260    0.000099 )
   M - matrix:
       0.033559    0.000000    0.000000   (  0.000077    0.000000    0.000000 )
       0.000000    0.033559    0.000000   (  0.000000    0.000077    0.000000 )
       0.000000    0.000000    0.003074   (  0.000000    0.000000    0.000019 )
UB fit with 40 obs out of 59 (total:59,skipped:0) (67.80%)
    unit cell:
       3.870(6)  3.868(6) 12.88(2)        
      89.95(12) 89.70(12) 89.91(12) 
      V = 192.9(5) 
    unit cell:
       3.879(4)  3.879(4) 12.82(4)       
      90.0      90.0      90.0     
      V = 192.9(7) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 50
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Mon May 08 19:23:05 2017)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: INTENSITY ANALYSIS (Mon May 08 19:23:05 2017)
*******************************************************************************************************

AUTO INFO: Intensity data analysis started at Mon May 08 19:23:05 2017
AUTO INFO: system gain  90.000, electrons/ADU 2.10
HKL list info: 209 refl (0 shortened)
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
AUTO INFO: 22 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       2   1.935   1.715  189.3 100.0        2 189.344        0.0
       2   1.669   1.655   11.6 100.0        2  11.600        8.4
       2   1.609   1.369  171.1 100.0        2 171.068        0.0
       2   1.301   1.284   18.2 100.0        2  18.225        3.4
       2   1.217   1.176   16.3 100.0        2  16.277        4.3
       2   1.146   1.100   49.5 100.0        2  49.476        0.5
       2   1.057   1.045   29.1 100.0        2  29.056        1.3
       2   0.991   0.945   32.4  50.0        1  64.663        1.1
       2   0.936   0.928    6.9  50.0        1  13.832       23.4
       4   0.865   0.772   27.5 100.0        4  27.505        1.5
All:
      22   1.935   0.772   52.7  90.9       20  57.930        0.4
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       2   1.935   1.715  189.3 100.0        2 189.344        0.0
       4   1.935   1.655  100.5 100.0        4 100.472        0.1
       6   1.935   1.369  124.0 100.0        6 124.004        0.1
       8   1.935   1.284   97.6 100.0        8  97.559        0.1
      10   1.935   1.176   81.3 100.0       10  81.303        0.2
      12   1.935   1.100   76.0 100.0       12  75.998        0.2
      14   1.935   1.045   69.3 100.0       14  69.292        0.2
      16   1.935   0.945   64.7  93.8       15  68.984        0.3
      18   1.935   0.928   58.3  88.9       16  65.537        0.3
      22   1.935   0.772   52.7  90.9       20  57.930        0.4
All:
      22   1.935   0.772   52.7  90.9       20  57.930        0.4
To 0.9 Ang:
      18   1.935   0.928   58.3  88.9       16  65.537        0.3
To 1.0 Ang:
      14   1.935   1.045   69.3 100.0       14  69.292        0.2
User settings: From 1000.000 to 0.800 Ang:
      21   1.935   0.813   55.0  90.5       19  60.785        0.4
AUTO INFO: Circle integration min=3 max=15 aver=11.55
HKL list info: 187 refl (0 shortened)
AUTO INFO: 20 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       4   2.309   1.715  140.5 100.0        4 140.548        0.1
       4   1.669   1.436   45.4 100.0        4  45.410        0.5
       4   1.369   1.260   56.2  75.0        3  74.843        0.4
       4   1.222   1.176    8.9  50.0        2  16.277       14.1
       4   1.146   1.059   26.3  75.0        3  34.883        1.6
       4   1.057   1.019   24.3 100.0        4  24.283        1.9
       4   1.018   0.945   27.6  75.0        3  36.801        1.5
       4   0.936   0.878   18.9  75.0        3  25.173        3.1
       4   0.865   0.838   31.7  75.0        3  42.138        1.1
       6   0.836   0.772    8.6  66.7        4  12.819       15.1
All:
      42   2.309   0.772   37.4  78.6       33  47.464        0.8
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       4   2.309   1.715  140.5 100.0        4 140.548        0.1
       8   2.309   1.436   93.0 100.0        8  92.979        0.1
      12   2.309   1.260   80.7  91.7       11  88.033        0.2
      16   2.309   1.176   62.8  81.3       13  76.993        0.3
      20   2.309   1.059   55.5  80.0       16  69.098        0.4
      24   2.309   1.019   50.3  83.3       20  60.135        0.4
      28   2.309   0.945   47.0  82.1       23  57.091        0.5
      32   2.309   0.878   43.5  81.3       26  53.408        0.6
      36   2.309   0.838   42.2  80.6       29  52.242        0.6
      42   2.309   0.772   37.4  78.6       33  47.464        0.8
All:
      42   2.309   0.772   37.4  78.6       33  47.464        0.8
To 0.9 Ang:
      30   2.309   0.928   44.4  80.0       24  55.289        0.6
To 1.0 Ang:
      25   2.309   1.018   49.2  84.0       21  58.381        0.5
User settings: From 1000.000 to 0.800 Ang:
      40   2.309   0.802   39.2  80.0       32  48.831        0.7
AUTO INFO: Circle integration min=3 max=15 aver=11.32
//-------------------------------------------------------------------//
//---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------//
//-------------------------------------------------------------------//
VISIBLE RANGE (I/SIG>2):
 #refl    40, #ranges:   5, res limit:   0.80
TOTAL RANGE:
 #refl    40, #ranges:   5, res limit:   0.80
CHEMICAL FORMULA (Z number considered)
K1 Ca1 Fe3 As3 
f000: 216

LS: fit J with E2ref: J= S * F2/[exp(-2B*s2)*f(000)]
 S=0.0079, B=-5.9845


LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)

LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)
 A=2203.9284, B=0.6501

AUTO INFO: Intensity check ended at Mon May 08 19:23:05 2017

*******************************************************************************************************
		Auto analyse stage: 2D MOSAICITY (Mon May 08 19:23:05 2017)
*******************************************************************************************************


Average 2D mosaicity: 2.094  0.813 - obtained from 147 reflection(s)


*******************************************************************************************************
		Auto analyse stage: STRATEGY (Mon May 08 19:23:06 2017)
*******************************************************************************************************


-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: 4/m (tetra-c), Friedel couples equivalent: TRUE,absence type: P
DD: 55.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 1.00
e1: 2.09, e2: 0.81, e3: 1.45, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
 -0.094134  0.060352  0.043630 
  0.061448 -0.141728  0.029646 
  0.144802  0.099376  0.015783 

UM S -9.4133900E-002 6.0351657E-002 4.3630326E-002 6.1447559E-002 -1.4172766E-001 2.9645806E-002 1.4480243E-001 9.9376480E-002 1.5783094E-002
"strategy, constraint" direct lattice  (a, b, c) = (3.869, 3.869, 12.882), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
dd: 55.00

detector rims:
for theta  12.52:(19,19) (256,17) (512,19) (768,19) (1002,22) (1005,512) (1002,1002) (768,1005) (512,1005) (256,1005) (21,1005) (13,512) 
for theta -11.51:(22,22) (256,19) (512,19) (768,19) (1005,19) (1011,512) (1005,1005) (768,1005) (512,1005) (256,1005) (24,1002) (19,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 24
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 312

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  217/218, possible completeness: 99.54%
# seeds in decision tree: 312
# kappa constr seeds in decision tree: 28
# axis seeds in decision tree: 24

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.52    77.00    90.00   -21.00    91.00   112.00     ---        1.00

 1 runs, 112.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.52    77.00    90.00    42.00    78.00    36.00     ---        1.00
  2   O     0.00    12.52    77.00    90.00   -16.00    40.00    56.00     ---        1.00

 2 runs, 92.00 deg

TIME PREDICTION INFO:
suggested exposure time: 2.00, diffraction limit: 0.77
DELETE INFO: Deleting strattmp files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7*.strattmp)

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:23:08 2017)
*******************************************************************************************************

AUTO INFO: 154 peaks in the peak location table
154 peak locations are merged to 67 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 67 unindexed peaks to the CrysAlis peak table (67 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:23:08 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
303 peak differences on 11 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267788!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 303(sub) 303(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00021
Make T-vectors: 6.47315
Make unit cell: 0.02156
Primitive unit cell refinement
UB fit with 124 obs out of 303 (total:303,skipped:0) (40.92%)
   UB - matrix:
      -0.104942    0.049725   -0.088636   (  0.000379    0.000251    0.000281 )
       0.110359   -0.091839   -0.059909   (  0.000329    0.000218    0.000244 )
      -0.115509   -0.160134   -0.031373   (  0.000227    0.000150    0.000168 )
   M - matrix:
       0.036534    0.003143    0.006314   (  0.000120    0.000064    0.000060 )
       0.003143    0.036550    0.006118   (  0.000064    0.000067    0.000046 )
       0.006314    0.006118    0.012430   (  0.000060    0.000046    0.000059 )
    unit cell:
        3.885(7)   3.873(6)  6.928(15)       
      105.95(16) 106.53(17) 90.06(13)  
      V = 95.7(3) 
   No constraint
   UB - matrix:
       0.094099    0.061178   -0.044006   (  0.000115    0.000183    0.000071 )
      -0.061752   -0.140413   -0.029880   (  0.000103    0.000164    0.000064 )
      -0.144549    0.099316   -0.015762   (  0.000104    0.000165    0.000064 )
   M - matrix:
       0.033562    0.000072   -0.000017   (  0.000039    0.000037    0.000014 )
       0.000072    0.033322   -0.000062   (  0.000037    0.000061    0.000015 )
      -0.000017   -0.000062    0.003078   (  0.000014    0.000015    0.000008 )
   Constraint
   UB - matrix:
       0.094099    0.061178   -0.044006   (  0.000115    0.000183    0.000071 )
      -0.061752   -0.140413   -0.029880   (  0.000103    0.000164    0.000064 )
      -0.144549    0.099316   -0.015762   (  0.000104    0.000165    0.000064 )
   M - matrix:
       0.033709    0.000000    0.000000   (  0.000049    0.000000    0.000000 )
       0.000000    0.033709    0.000000   (  0.000000    0.000049    0.000000 )
       0.000000    0.000000    0.003159   (  0.000000    0.000000    0.000021 )
UB fit with 145 obs out of 303 (total:303,skipped:0) (47.85%)
    unit cell:
       3.872(3)  3.886(4) 12.785(13)       
      89.65(8)  89.90(8)  90.12(7)   
      V = 192.3(3) 
    unit cell:
       3.890(3)  3.890(3) 12.71(4)       
      90.0      90.0      90.0     
      V = 192.3(7) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267794!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 222(sub) 48(all), tP(11, 6)    3.86    3.87   12.82  89.99  89.90  89.96 pr:    191.74, r:     191.74
UM TTTSOLUTION  2:   2 194(sub) 49(all), tP(11, 6)    8.65    8.65   12.91  89.71  89.96  89.94 pr:    965.41, r:     965.41
UM TTTSOLUTION  3:   3 194(sub) 45(all), oC(38, 4)    5.47   16.43   12.91  89.96  89.47  90.10 pr:    580.23, r:    1160.46
UM TTTSOLUTION  4:   4 192(sub) 42(all), aP(44, 0)    8.65   12.22   13.96 110.39  97.05  98.19 pr:   1345.26, r:    1345.26
UM TTTSOLUTION  5:   5 187(sub) 32(all), tP(11, 6)    3.86    3.87   25.93  89.42  89.74  89.92 pr:    386.83, r:     386.83
UM TTTSOLUTION  6:   6 164(sub) 32(all), aP(31, 0)    8.64   12.22   26.16  82.15  86.51  81.74 pr:   2704.60, r:    2704.60
UM TTTSOLUTION  7:   7 193(sub) 28(all), oF(26, 5)    7.73   15.50   25.79  90.49  90.18  90.01 pr:    772.66, r:    3090.66
Peak table: 500(sub) 67(all)
Best cell:   222 indexed, Niggli tP(11, 6):     3.86     3.87    12.82    89.99    89.90    89.96 prim:    191.74, red:     191.74
UM TTTSOLUTION  1:   8 222(sub) 48(all), tP(11, 6)    3.86    3.87   12.82  89.99  89.90  89.96 pr:    191.74, r:     191.74
UM TTTSOLUTION  2:   9 194(sub) 49(all), tP(11, 6)    8.65    8.65   12.91  89.71  89.96  89.94 pr:    965.41, r:     965.41
UM TTTSOLUTION  3:  10 220(sub) 49(all), oC(38, 4)    5.47   16.40   12.94  89.70  89.78  90.13 pr:    580.86, r:    1161.71
UM TTTSOLUTION  4:  11 192(sub) 42(all), aP(44, 0)    8.65   12.22   13.96 110.39  97.05  98.19 pr:   1345.26, r:    1345.26
UM TTTSOLUTION  5:  12 164(sub) 32(all), aP(31, 0)    8.64   12.22   26.16  82.15  86.51  81.74 pr:   2704.60, r:    2704.60
UM TTTSOLUTION  6:  13 230(sub) 31(all), tI(15, 7)    5.46    5.47   25.97  89.65  89.44  90.20 pr:    388.05, r:     776.11
UM TTTSOLUTION  7:  14 193(sub) 28(all), oF(26, 5)    7.73   15.50   25.79  90.49  90.18  90.01 pr:    772.66, r:    3090.66
Peak table: 500(sub) 67(all)
Best cell:   222 indexed, Niggli tP(11, 6):     3.86     3.87    12.82    89.99    89.90    89.96 prim:    191.74, red:     191.74
UM TTTSOLUTION  1:  15 222(sub) 48(all), tP(11, 6)    3.86    3.87   12.82  89.99  89.90  89.96 pr:    191.74, r:     191.74
UM TTTSOLUTION  2:  16 194(sub) 49(all), tP(11, 6)    8.65    8.65   12.91  89.71  89.96  89.94 pr:    965.41, r:     965.41
UM TTTSOLUTION  3:  17 220(sub) 49(all), oC(38, 4)    5.47   16.40   12.94  89.70  89.78  90.13 pr:    580.86, r:    1161.71
UM TTTSOLUTION  4:  18 192(sub) 42(all), aP(44, 0)    8.65   12.22   13.96 110.39  97.05  98.19 pr:   1345.26, r:    1345.26
UM TTTSOLUTION  5:  19 164(sub) 32(all), aP(31, 0)    8.64   12.22   26.16  82.15  86.51  81.74 pr:   2704.60, r:    2704.60
UM TTTSOLUTION  6:  20 230(sub) 31(all), tI(15, 7)    5.46    5.47   25.97  89.65  89.44  90.20 pr:    388.05, r:     776.11
UM TTTSOLUTION  7:  21 193(sub) 28(all), oF(26, 5)    7.73   15.50   25.79  90.49  90.18  90.01 pr:    772.66, r:    3090.66
Peak table: 500(sub) 67(all)
Best cell:   222 indexed, Niggli tP(11, 6):     3.86     3.87    12.82    89.99    89.90    89.96 prim:    191.74, red:     191.74
UM TTTSOLUTION  1:  22 222(sub) 48(all), tP(11, 6)    3.86    3.87   12.82  89.99  89.90  89.96 pr:    191.74, r:     191.74
UM TTTSOLUTION  2:  23 194(sub) 49(all), tP(11, 6)    8.65    8.65   12.91  89.71  89.96  89.94 pr:    965.41, r:     965.41
UM TTTSOLUTION  3:  24 220(sub) 49(all), oC(38, 4)    5.47   16.40   12.94  89.70  89.78  90.13 pr:    580.86, r:    1161.71
UM TTTSOLUTION  4:  25 192(sub) 42(all), aP(44, 0)    8.65   12.22   13.96 110.39  97.05  98.19 pr:   1345.26, r:    1345.26
UM TTTSOLUTION  5:  26 164(sub) 32(all), aP(31, 0)    8.64   12.22   26.16  82.15  86.51  81.74 pr:   2704.60, r:    2704.60
UM TTTSOLUTION  6:  27 230(sub) 31(all), tI(15, 7)    5.46    5.47   25.97  89.65  89.44  90.20 pr:    388.05, r:     776.11
UM TTTSOLUTION  7:  28 193(sub) 28(all), oF(26, 5)    7.73   15.50   25.79  90.49  90.18  90.01 pr:    772.66, r:    3090.66
Peak table: 500(sub) 67(all)
Best cell:   222 indexed, Niggli tP(11, 6):     3.86     3.87    12.82    89.99    89.90    89.96 prim:    191.74, red:     191.74
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 222(sub) 48(all), tP(11, 6)    3.86    3.87   12.82  89.99  89.90  89.96 pr:    191.74, r:     191.74
UM TTTSOLUTION  2:  30 194(sub) 49(all), tP(11, 6)    8.65    8.65   12.91  89.71  89.96  89.94 pr:    965.41, r:     965.41
UM TTTSOLUTION  3:  31 220(sub) 49(all), oC(38, 4)    5.47   16.40   12.94  89.70  89.78  90.13 pr:    580.86, r:    1161.71
UM TTTSOLUTION  4:  32 192(sub) 42(all), aP(44, 0)    8.65   12.22   13.96 110.39  97.05  98.19 pr:   1345.26, r:    1345.26
UM TTTSOLUTION  5:  33 164(sub) 32(all), aP(31, 0)    8.64   12.22   26.16  82.15  86.51  81.74 pr:   2704.60, r:    2704.60
UM TTTSOLUTION  6:  34 230(sub) 31(all), tI(15, 7)    5.46    5.47   25.97  89.65  89.44  90.20 pr:    388.05, r:     776.11
UM TTTSOLUTION  7:  35 193(sub) 28(all), oF(26, 5)    7.73   15.50   25.79  90.49  90.18  90.01 pr:    772.66, r:    3090.66
Peak table: 500(sub) 67(all)
Best cell:   222 indexed, Niggli tP(11, 6):     3.86     3.87    12.82    89.99    89.90    89.96 prim:    191.74, red:     191.74
UM TTTSOLUTION  1:  36 222(sub) 48(all), tP(11, 6)    3.86    3.87   12.82  89.99  89.90  89.96 pr:    191.74, r:     191.74
UM TTTSOLUTION  2:  37 194(sub) 49(all), tP(11, 6)    8.65    8.65   12.91  89.71  89.96  89.94 pr:    965.41, r:     965.41
UM TTTSOLUTION  3:  38 220(sub) 49(all), oC(38, 4)    5.47   16.40   12.94  89.70  89.78  90.13 pr:    580.86, r:    1161.71
UM TTTSOLUTION  4:  39 192(sub) 42(all), aP(44, 0)    8.65   12.22   13.96 110.39  97.05  98.19 pr:   1345.26, r:    1345.26
UM TTTSOLUTION  5:  40 164(sub) 32(all), aP(31, 0)    8.64   12.22   26.16  82.15  86.51  81.74 pr:   2704.60, r:    2704.60
UM TTTSOLUTION  6:  41 230(sub) 31(all), tI(15, 7)    5.46    5.47   25.97  89.65  89.44  90.20 pr:    388.05, r:     776.11
UM TTTSOLUTION  7:  42 193(sub) 28(all), oF(26, 5)    7.73   15.50   25.79  90.49  90.18  90.01 pr:    772.66, r:    3090.66
Peak table: 500(sub) 67(all)
Best cell:   222 indexed, Niggli tP(11, 6):     3.86     3.87    12.82    89.99    89.90    89.96 prim:    191.74, red:     191.74
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 222(sub) 48(all), tP(11, 6)    3.86    3.87   12.82  89.99  89.90  89.96 pr:    191.74, r:     191.74
UM TTTSOLUTION  2:  44 194(sub) 49(all), tP(11, 6)    8.65    8.65   12.91  89.71  89.96  89.94 pr:    965.41, r:     965.41
UM TTTSOLUTION  3:  45 220(sub) 49(all), oC(38, 4)    5.47   16.40   12.94  89.70  89.78  90.13 pr:    580.86, r:    1161.71
UM TTTSOLUTION  4:  46 189(sub) 45(all), aP(31, 0)    8.63   10.93   13.47  78.29  74.76  71.17 pr:   1150.94, r:    1150.94
UM TTTSOLUTION  5:  47 192(sub) 42(all), aP(44, 0)    8.65   12.22   13.96 110.39  97.05  98.19 pr:   1345.26, r:    1345.26
UM TTTSOLUTION  6:  48 164(sub) 32(all), aP(31, 0)    8.64   12.22   26.16  82.15  86.51  81.74 pr:   2704.60, r:    2704.60
UM TTTSOLUTION  7:  49 230(sub) 31(all), tI(15, 7)    5.46    5.47   25.97  89.65  89.44  90.20 pr:    388.05, r:     776.11
Peak table: 500(sub) 67(all)
Best cell:   222 indexed, Niggli tP(11, 6):     3.86     3.87    12.82    89.99    89.90    89.96 prim:    191.74, red:     191.74
UM TTTSOLUTION  1:  50 222(sub) 48(all), tP(11, 6)    3.86    3.87   12.82  89.99  89.90  89.96 pr:    191.74, r:     191.74
UM TTTSOLUTION  2:  51 194(sub) 49(all), tP(11, 6)    8.65    8.65   12.91  89.71  89.96  89.94 pr:    965.41, r:     965.41
UM TTTSOLUTION  3:  52 220(sub) 49(all), oC(38, 4)    5.47   16.40   12.94  89.70  89.78  90.13 pr:    580.86, r:    1161.71
UM TTTSOLUTION  4:  53 198(sub) 45(all), mP(35, 1)   13.48    3.87   15.50  90.00 106.81  90.01 pr:    773.19, r:     773.19
UM TTTSOLUTION  5:  54 189(sub) 45(all), aP(31, 0)    8.63   10.93   13.47  78.29  74.76  71.17 pr:   1150.94, r:    1150.94
UM TTTSOLUTION  6:  55 192(sub) 42(all), aP(44, 0)    8.65   12.22   13.96 110.39  97.05  98.19 pr:   1345.26, r:    1345.26
UM TTTSOLUTION  7:  56 164(sub) 32(all), aP(31, 0)    8.64   12.22   26.16  82.15  86.51  81.74 pr:   2704.60, r:    2704.60
Peak table: 500(sub) 67(all)
Best cell:   222 indexed, Niggli tP(11, 6):     3.86     3.87    12.82    89.99    89.90    89.96 prim:    191.74, red:     191.74
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 222(sub) 48(all), tP(11, 6)    3.86    3.87   12.82  89.99  89.90  89.96 pr:    191.74, r:     191.74
UM TTTSOLUTION  2:  58 194(sub) 49(all), tP(11, 6)    8.65    8.65   12.91  89.71  89.96  89.94 pr:    965.41, r:     965.41
UM TTTSOLUTION  3:  59 220(sub) 49(all), oC(38, 4)    5.47   16.40   12.94  89.70  89.78  90.13 pr:    580.86, r:    1161.71
UM TTTSOLUTION  4:  60 198(sub) 45(all), mP(35, 1)   13.48    3.87   15.50  90.00 106.81  90.01 pr:    773.19, r:     773.19
UM TTTSOLUTION  5:  61 189(sub) 45(all), aP(31, 0)    8.63   10.93   13.47  78.29  74.76  71.17 pr:   1150.94, r:    1150.94
UM TTTSOLUTION  6:  62 192(sub) 42(all), aP(44, 0)    8.65   12.22   13.96 110.39  97.05  98.19 pr:   1345.26, r:    1345.26
UM TTTSOLUTION  7:  63 164(sub) 32(all), aP(31, 0)    8.64   12.22   26.16  82.15  86.51  81.74 pr:   2704.60, r:    2704.60
Peak table: 500(sub) 67(all)
Best cell:   222 indexed, Niggli tP(11, 6):     3.86     3.87    12.82    89.99    89.90    89.96 prim:    191.74, red:     191.74
UM TTTSOLUTION  1:  64 222(sub) 48(all), tP(11, 6)    3.86    3.87   12.82  89.99  89.90  89.96 pr:    191.74, r:     191.74
UM TTTSOLUTION  2:  65 194(sub) 49(all), tP(11, 6)    8.65    8.65   12.91  89.71  89.96  89.94 pr:    965.41, r:     965.41
UM TTTSOLUTION  3:  66 220(sub) 49(all), oC(38, 4)    5.47   16.40   12.94  89.70  89.78  90.13 pr:    580.86, r:    1161.71
UM TTTSOLUTION  4:  67 198(sub) 45(all), mP(35, 1)   13.48    3.87   15.50  90.00 106.81  90.01 pr:    773.19, r:     773.19
UM TTTSOLUTION  5:  68 189(sub) 45(all), aP(31, 0)    8.63   10.93   13.47  78.29  74.76  71.17 pr:   1150.94, r:    1150.94
UM TTTSOLUTION  6:  69 192(sub) 42(all), aP(44, 0)    8.65   12.22   13.96 110.39  97.05  98.19 pr:   1345.26, r:    1345.26
UM TTTSOLUTION  7:  70 164(sub) 32(all), aP(31, 0)    8.64   12.22   26.16  82.15  86.51  81.74 pr:   2704.60, r:    2704.60
Peak table: 500(sub) 67(all)
Best cell:   222 indexed, Niggli tP(11, 6):     3.86     3.87    12.82    89.99    89.90    89.96 prim:    191.74, red:     191.74
Make subset: 0.00115
Make T-vectors: 6.66814
Make unit cell: 0.75427
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 45 obs out of 67 (total:67,skipped:0) (67.16%)
   UB - matrix:
      -0.060502    0.093963   -0.043743   (  0.000238    0.000220    0.000092 )
       0.141772   -0.061587   -0.029608   (  0.000216    0.000199    0.000083 )
      -0.099179   -0.144703   -0.015573   (  0.000230    0.000212    0.000089 )
   M - matrix:
       0.033596   -0.000065   -0.000007   (  0.000082    0.000057    0.000020 )
      -0.000065    0.033561   -0.000033   (  0.000057    0.000078    0.000020 )
      -0.000007   -0.000033    0.003033   (  0.000020    0.000020    0.000010 )
    unit cell:
       3.870(5)  3.872(5) 12.880(18)       
      89.81(11) 89.96(11) 89.89(11)  
      V = 193.0(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 45 obs out of 67 (total:67,skipped:0) (67.16%)
   UB - matrix:
      -0.060502    0.093963   -0.043743   (  0.000238    0.000220    0.000092 )
       0.141772   -0.061587   -0.029608   (  0.000216    0.000199    0.000083 )
      -0.099179   -0.144703   -0.015573   (  0.000230    0.000212    0.000089 )
   M - matrix:
       0.033596   -0.000065   -0.000007   (  0.000082    0.000057    0.000020 )
      -0.000065    0.033561   -0.000033   (  0.000057    0.000078    0.000020 )
      -0.000007   -0.000033    0.003033   (  0.000020    0.000020    0.000010 )
    unit cell:
       3.870(5)  3.872(5) 12.880(18)       
      89.81(11) 89.96(11) 89.89(11)  
      V = 193.0(4) 
   No constraint
   UB - matrix:
      -0.060597    0.094072   -0.043733   (  0.000228    0.000210    0.000090 )
       0.141691   -0.061460   -0.029610   (  0.000220    0.000203    0.000087 )
      -0.099302   -0.144673   -0.015576   (  0.000220    0.000203    0.000087 )
   M - matrix:
       0.033609   -0.000043    0.000001   (  0.000081    0.000055    0.000020 )
      -0.000043    0.033557   -0.000041   (  0.000055    0.000075    0.000020 )
       0.000001   -0.000041    0.003032   (  0.000020    0.000020    0.000010 )
   Constraint
   UB - matrix:
      -0.060597    0.094072   -0.043733   (  0.000228    0.000210    0.000090 )
       0.141691   -0.061460   -0.029610   (  0.000220    0.000203    0.000087 )
      -0.099302   -0.144673   -0.015576   (  0.000220    0.000203    0.000087 )
   M - matrix:
       0.033525    0.000000    0.000000   (  0.000055    0.000000    0.000000 )
       0.000000    0.033525    0.000000   (  0.000000    0.000055    0.000000 )
       0.000000    0.000000    0.003065   (  0.000000    0.000000    0.000015 )
UB fit with 48 obs out of 67 (total:67,skipped:0) (71.64%)
    unit cell:
       3.869(5)  3.872(5) 12.882(18)       
      89.77(11) 90.01(11) 89.93(10)  
      V = 193.0(4) 
    unit cell:
       3.879(3)  3.879(3) 12.83(3)       
      90.0      90.0      90.0     
      V = 193.0(5) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 57
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Mon May 08 19:23:22 2017)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: INTENSITY ANALYSIS (Mon May 08 19:23:22 2017)
*******************************************************************************************************

AUTO INFO: Intensity data analysis started at Mon May 08 19:23:22 2017
AUTO INFO: system gain  90.000, electrons/ADU 2.10
HKL list info: 209 refl (0 shortened)
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
AUTO INFO: 20 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       2   1.936   1.716  189.3 100.0        2 189.344        0.0
       2   1.670   1.656   11.6 100.0        2  11.600        8.4
       2   1.608   1.369  171.1 100.0        2 171.068        0.0
       2   1.302   1.285   18.2 100.0        2  18.225        3.4
       2   1.218   1.146   46.6 100.0        2  46.562        0.5
       2   1.101   1.058    7.2 100.0        2   7.212       21.6
       2   1.045   0.945   26.4  50.0        1  52.594        1.6
       2   0.937   0.928    6.9  50.0        1  13.832       23.4
       2   0.865   0.838   48.2 100.0        2  48.227        0.5
       2   0.813   0.772    6.8 100.0        2   6.783       24.5
All:
      20   1.936   0.772   53.2  90.0       18  59.137        0.4
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       2   1.936   1.716  189.3 100.0        2 189.344        0.0
       4   1.936   1.656  100.5 100.0        4 100.472        0.1
       6   1.936   1.369  124.0 100.0        6 124.004        0.1
       8   1.936   1.285   97.6 100.0        8  97.559        0.1
      10   1.936   1.146   87.4 100.0       10  87.360        0.1
      12   1.936   1.058   74.0 100.0       12  74.002        0.2
      14   1.936   0.945   67.2  92.9       13  72.355        0.2
      16   1.936   0.928   59.7  87.5       14  68.175        0.3
      18   1.936   0.838   58.4  88.9       16  65.681        0.3
      20   1.936   0.772   53.2  90.0       18  59.137        0.4
All:
      20   1.936   0.772   53.2  90.0       18  59.137        0.4
To 0.9 Ang:
      16   1.936   0.928   59.7  87.5       14  68.175        0.3
To 1.0 Ang:
      13   1.936   1.045   72.4 100.0       13  72.355        0.2
User settings: From 1000.000 to 0.800 Ang:
      19   1.936   0.813   55.8  89.5       17  62.398        0.4
AUTO INFO: Circle integration min=3 max=15 aver=11.59
HKL list info: 186 refl (0 shortened)
AUTO INFO: 20 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       4   2.310   1.716  140.5 100.0        4 140.548        0.1
       4   1.670   1.437   46.2 100.0        4  46.225        0.5
       4   1.369   1.260   56.2  75.0        3  74.843        0.4
       4   1.222   1.146   24.1  50.0        2  46.562        1.9
       4   1.121   1.058    5.2  75.0        3   6.707       42.3
       4   1.056   1.019   28.7 100.0        4  28.669        1.4
       4   0.960   0.928    9.1  50.0        2  18.137       13.6
       4   0.892   0.857   43.8 100.0        4  43.834        0.6
       4   0.848   0.829   12.4  75.0        3  16.381        7.3
       4   0.813   0.772    3.5  50.0        2   6.783       90.1
All:
      40   2.310   0.772   37.0  77.5       31  47.544        0.8
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       4   2.310   1.716  140.5 100.0        4 140.548        0.1
       8   2.310   1.437   93.4 100.0        8  93.386        0.1
      12   2.310   1.260   81.0  91.7       11  88.329        0.2
      16   2.310   1.146   66.8  81.3       13  81.903        0.3
      20   2.310   1.058   54.5  80.0       16  67.804        0.4
      24   2.310   1.019   50.2  83.3       20  59.977        0.4
      28   2.310   0.928   44.3  78.6       22  56.173        0.6
      32   2.310   0.857   44.2  81.3       26  54.275        0.6
      36   2.310   0.829   40.7  80.6       29  50.355        0.7
      40   2.310   0.772   37.0  77.5       31  47.544        0.8
All:
      40   2.310   0.772   37.0  77.5       31  47.544        0.8
To 0.9 Ang:
      28   2.310   0.928   44.3  78.6       22  56.173        0.6
To 1.0 Ang:
      24   2.310   1.019   50.2  83.3       20  59.977        0.4
User settings: From 1000.000 to 0.800 Ang:
      38   2.310   0.803   38.8  78.9       30  49.005        0.7
AUTO INFO: Circle integration min=3 max=15 aver=11.19
HKL list info: 164 refl (0 shortened)
AUTO INFO: 1 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       4   2.310   1.716  140.5 100.0        4 140.548        0.1
       4   1.670   1.437   46.2 100.0        4  46.225        0.5
       4   1.369   1.260   56.2  75.0        3  74.843        0.4
       4   1.222   1.146   24.1  50.0        2  46.562        1.9
       4   1.121   1.059   18.5  75.0        3  24.501        3.3
       4   1.058   1.019   24.2 100.0        4  24.225        1.9
       4   1.019   0.937   14.9  75.0        3  19.857        5.0
       4   0.928   0.865   36.4  75.0        3  48.459        0.9
       4   0.857   0.836   12.5  75.0        3  16.555        7.2
       5   0.829   0.772    8.7  60.0        3  14.334       14.8
All:
      41   2.310   0.772   37.5  78.0       32  47.899        0.8
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       4   2.310   1.716  140.5 100.0        4 140.548        0.1
       8   2.310   1.437   93.4 100.0        8  93.386        0.1
      12   2.310   1.260   81.0  91.7       11  88.329        0.2
      16   2.310   1.146   66.8  81.3       13  81.903        0.3
      20   2.310   1.059   57.1  80.0       16  71.140        0.3
      24   2.310   1.019   51.6  83.3       20  61.757        0.4
      28   2.310   0.937   46.4  82.1       23  56.292        0.5
      32   2.310   0.865   45.1  81.3       26  55.388        0.6
      36   2.310   0.836   41.5  80.6       29  51.371        0.7
      41   2.310   0.772   37.5  78.0       32  47.899        0.8
All:
      41   2.310   0.772   37.5  78.0       32  47.899        0.8
To 0.9 Ang:
      29   2.310   0.928   44.8  79.3       23  56.292        0.6
To 1.0 Ang:
      25   2.310   1.019   50.5  84.0       21  59.926        0.4
User settings: From 1000.000 to 0.800 Ang:
      39   2.310   0.803   39.3  79.5       31  49.325        0.7
AUTO INFO: Circle integration min=3 max=15 aver=11.12
//-------------------------------------------------------------------//
//---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------//
//-------------------------------------------------------------------//
VISIBLE RANGE (I/SIG>2):
 #refl    39, #ranges:   4, res limit:   0.80
TOTAL RANGE:
 #refl    39, #ranges:   4, res limit:   0.80
CHEMICAL FORMULA (Z number considered)
K1 Ca1 Fe3 As3 
f000: 216

LS: fit J with E2ref: J= S * F2/[exp(-2B*s2)*f(000)]
 S=0.0064, B=-5.5482


LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)

LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)
 A=2492.5668, B=-0.0039

AUTO INFO: Intensity check ended at Mon May 08 19:23:22 2017

*******************************************************************************************************
		Auto analyse stage: 2D MOSAICITY (Mon May 08 19:23:22 2017)
*******************************************************************************************************


Average 2D mosaicity: 1.722  0.806 - obtained from 162 reflection(s)


*******************************************************************************************************
		Auto analyse stage: STRATEGY (Mon May 08 19:23:23 2017)
*******************************************************************************************************


-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: 4/m (tetra-c), Friedel couples equivalent: TRUE,absence type: P
DD: 55.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 1.00
e1: 1.72, e2: 0.81, e3: 1.26, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
 -0.060574  0.094032 -0.043616 
  0.141636 -0.061304 -0.029690 
 -0.099263 -0.144855 -0.015748 

UM S -6.0573676E-002 9.4031767E-002 -4.3616438E-002 1.4163574E-001 -6.1304204E-002 -2.9690358E-002 -9.9263126E-002 -1.4485455E-001 -1.5748121E-002
"strategy, constraint" direct lattice  (a, b, c) = (3.871, 3.871, 12.882), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
dd: 55.00

detector rims:
for theta  12.52:(17,17) (256,12) (512,17) (768,17) (1004,20) (1006,512) (1004,1004) (768,1007) (512,1007) (256,1012) (19,1007) (11,512) 
for theta -11.43:(20,20) (256,17) (512,17) (768,12) (1007,17) (1013,512) (1007,1007) (768,1010) (512,1007) (256,1007) (22,1004) (18,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 24
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 312

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  217/218, possible completeness: 99.54%
# seeds in decision tree: 312
# kappa constr seeds in decision tree: 28
# axis seeds in decision tree: 24

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.52    77.00    90.00   -21.00    91.00   112.00     ---        1.00

 1 runs, 112.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.52    77.00    90.00    42.00    77.00    35.00     ---        1.00
  2   O     0.00    12.52    77.00    90.00   -16.00    40.00    56.00     ---        1.00

 2 runs, 91.00 deg

TIME PREDICTION INFO:
suggested exposure time: 2.00, diffraction limit: 0.77
DELETE INFO: Deleting strattmp files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7*.strattmp)

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:23:25 2017)
*******************************************************************************************************

AUTO INFO: 163 peaks in the peak location table
163 peak locations are merged to 68 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 68 unindexed peaks to the CrysAlis peak table (68 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:23:25 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
299 peak differences on 12 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267805!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 299(sub) 299(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00020
Make T-vectors: 6.55331
Make unit cell: 0.02044
Primitive unit cell refinement
UB fit with 136 obs out of 299 (total:299,skipped:0) (45.48%)
   UB - matrix:
      -0.060410    0.094164   -0.043734   (  0.000185    0.000116    0.000066 )
       0.141302   -0.061607   -0.029615   (  0.000159    0.000100    0.000057 )
      -0.099509   -0.144722   -0.015777   (  0.000170    0.000107    0.000061 )
   M - matrix:
       0.033518    0.000008    0.000027   (  0.000061    0.000037    0.000015 )
       0.000008    0.033607   -0.000010   (  0.000037    0.000040    0.000013 )
       0.000027   -0.000010    0.003039   (  0.000015    0.000013    0.000007 )
    unit cell:
       3.874(3)  3.869(3) 12.868(13)       
      89.94(7)  90.15(7)  90.01(7)   
      V = 192.9(3) 
   No constraint
   UB - matrix:
       0.094169    0.060517   -0.043760   (  0.000117    0.000181    0.000066 )
      -0.061594   -0.141169   -0.029652   (  0.000105    0.000163    0.000059 )
      -0.144729    0.099469   -0.015763   (  0.000106    0.000164    0.000060 )
   M - matrix:
       0.033608   -0.000002   -0.000013   (  0.000040    0.000037    0.000013 )
      -0.000002    0.033485   -0.000030   (  0.000037    0.000060    0.000015 )
      -0.000013   -0.000030    0.003043   (  0.000013    0.000015    0.000007 )
   Constraint
   UB - matrix:
       0.094169    0.060517   -0.043760   (  0.000117    0.000181    0.000066 )
      -0.061594   -0.141169   -0.029652   (  0.000105    0.000163    0.000059 )
      -0.144729    0.099469   -0.015763   (  0.000106    0.000164    0.000060 )
   M - matrix:
       0.033689    0.000000    0.000000   (  0.000050    0.000000    0.000000 )
       0.000000    0.033689    0.000000   (  0.000000    0.000050    0.000000 )
       0.000000    0.000000    0.003074   (  0.000000    0.000000    0.000020 )
UB fit with 143 obs out of 299 (total:299,skipped:0) (47.83%)
    unit cell:
       3.869(3)  3.876(3) 12.859(13)       
      89.83(8)  89.93(7)  90.00(7)   
      V = 192.8(3) 
    unit cell:
       3.877(3)  3.877(3) 12.83(4)       
      90.0      90.0      90.0     
      V = 192.8(7) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267812!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 157(sub) 47(all), mC(39, 2)   13.31    3.87   11.57  90.03 106.91  89.60 pr:    284.96, r:     569.92
UM TTTSOLUTION  2:   2 157(sub) 48(all), mC(27, 2)   13.35    3.89   15.52  89.80 106.93  89.29 pr:    385.21, r:     770.42
UM TTTSOLUTION  3:   3 220(sub) 37(all), tI(15, 7)    3.87    3.88   12.53  89.97  89.49  90.16 pr:     94.01, r:     188.01
UM TTTSOLUTION  4:   4 216(sub) 35(all), oC(40, 4)    5.47   12.47    5.45  89.16  89.64  90.60 pr:    185.77, r:     371.54
Peak table: 500(sub) 68(all)
Best cell:   157 indexed, Niggli mC(39, 2):    13.31     3.87    11.57    90.03   106.91    89.60 prim:    284.96, red:     569.92
UM TTTSOLUTION  1:   5 157(sub) 47(all), mC(39, 2)   13.31    3.87   11.57  90.03 106.91  89.60 pr:    284.96, r:     569.92
UM TTTSOLUTION  2:   6 157(sub) 48(all), mC(27, 2)   13.35    3.89   15.52  89.80 106.93  89.29 pr:    385.21, r:     770.42
UM TTTSOLUTION  3:   7 220(sub) 37(all), tI(15, 7)    3.87    3.88   12.53  89.97  89.49  90.16 pr:     94.01, r:     188.01
UM TTTSOLUTION  4:   8 216(sub) 35(all), oC(40, 4)    5.47   12.47    5.45  89.16  89.64  90.60 pr:    185.77, r:     371.54
Peak table: 500(sub) 68(all)
Best cell:   157 indexed, Niggli mC(39, 2):    13.31     3.87    11.57    90.03   106.91    89.60 prim:    284.96, red:     569.92
UM TTTSOLUTION  1:   9 157(sub) 47(all), mC(39, 2)   13.31    3.87   11.57  90.03 106.91  89.60 pr:    284.96, r:     569.92
UM TTTSOLUTION  2:  10 157(sub) 48(all), mC(27, 2)   13.35    3.89   15.52  89.80 106.93  89.29 pr:    385.21, r:     770.42
UM TTTSOLUTION  3:  11 220(sub) 37(all), tI(15, 7)    3.87    3.88   12.53  89.97  89.49  90.16 pr:     94.01, r:     188.01
UM TTTSOLUTION  4:  12 216(sub) 35(all), oC(40, 4)    5.47   12.47    5.45  89.16  89.64  90.60 pr:    185.77, r:     371.54
Peak table: 500(sub) 68(all)
Best cell:   157 indexed, Niggli mC(39, 2):    13.31     3.87    11.57    90.03   106.91    89.60 prim:    284.96, red:     569.92
UM TTTSOLUTION  1:  13 157(sub) 47(all), mC(39, 2)   13.31    3.87   11.57  90.03 106.91  89.60 pr:    284.96, r:     569.92
UM TTTSOLUTION  2:  14 157(sub) 48(all), mC(27, 2)   13.35    3.89   15.52  89.80 106.93  89.29 pr:    385.21, r:     770.42
UM TTTSOLUTION  3:  15 220(sub) 37(all), tI(15, 7)    3.87    3.88   12.53  89.97  89.49  90.16 pr:     94.01, r:     188.01
UM TTTSOLUTION  4:  16 216(sub) 35(all), oC(40, 4)    5.47   12.47    5.45  89.16  89.64  90.60 pr:    185.77, r:     371.54
Peak table: 500(sub) 68(all)
Best cell:   157 indexed, Niggli mC(39, 2):    13.31     3.87    11.57    90.03   106.91    89.60 prim:    284.96, red:     569.92
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 157(sub) 47(all), mC(39, 2)   13.31    3.87   11.57  90.03 106.91  89.60 pr:    284.96, r:     569.92
UM TTTSOLUTION  2:  18 157(sub) 48(all), mC(27, 2)   13.35    3.89   15.52  89.80 106.93  89.29 pr:    385.21, r:     770.42
UM TTTSOLUTION  3:  19 220(sub) 37(all), tI(15, 7)    3.87    3.88   12.53  89.97  89.49  90.16 pr:     94.01, r:     188.01
UM TTTSOLUTION  4:  20 216(sub) 35(all), oC(40, 4)    5.47   12.47    5.45  89.16  89.64  90.60 pr:    185.77, r:     371.54
Peak table: 500(sub) 68(all)
Best cell:   157 indexed, Niggli mC(39, 2):    13.31     3.87    11.57    90.03   106.91    89.60 prim:    284.96, red:     569.92
UM TTTSOLUTION  1:  21 249(sub) 48(all), tP(11, 6)    3.87    3.87   12.93  89.97  89.78  89.93 pr:    193.75, r:     193.75
UM TTTSOLUTION  2:  22 236(sub) 48(all), oP(32, 3)    3.87    7.75   12.90  90.08  90.16  90.03 pr:    386.75, r:     386.75
UM TTTSOLUTION  3:  23 222(sub) 47(all), oC(38, 4)    5.47   16.43   12.90  89.95  89.86  90.04 pr:    579.95, r:    1159.89
UM TTTSOLUTION  4:  24 220(sub) 37(all), tI(15, 7)    3.87    3.88   12.53  89.97  89.49  90.16 pr:     94.01, r:     188.01
Peak table: 500(sub) 68(all)
Best cell:   249 indexed, Niggli tP(11, 6):     3.87     3.87    12.93    89.97    89.78    89.93 prim:    193.75, red:     193.75
UM TTTSOLUTION  1:  25 249(sub) 48(all), tP(11, 6)    3.87    3.87   12.93  89.97  89.78  89.93 pr:    193.75, r:     193.75
UM TTTSOLUTION  2:  26 236(sub) 48(all), oP(32, 3)    3.87    7.75   12.90  90.08  90.16  90.03 pr:    386.75, r:     386.75
UM TTTSOLUTION  3:  27 222(sub) 47(all), oC(38, 4)    5.47   16.43   12.90  89.95  89.86  90.04 pr:    579.95, r:    1159.89
UM TTTSOLUTION  4:  28 220(sub) 37(all), tI(15, 7)    3.87    3.88   12.53  89.97  89.49  90.16 pr:     94.01, r:     188.01
Peak table: 500(sub) 68(all)
Best cell:   249 indexed, Niggli tP(11, 6):     3.87     3.87    12.93    89.97    89.78    89.93 prim:    193.75, red:     193.75
UM TTTSOLUTION  1:  29 249(sub) 48(all), tP(11, 6)    3.87    3.87   12.93  89.97  89.78  89.93 pr:    193.75, r:     193.75
UM TTTSOLUTION  2:  30 236(sub) 48(all), oP(32, 3)    3.87    7.75   12.90  90.08  90.16  90.03 pr:    386.75, r:     386.75
UM TTTSOLUTION  3:  31 222(sub) 47(all), oC(38, 4)    5.47   16.43   12.90  89.95  89.86  90.04 pr:    579.95, r:    1159.89
UM TTTSOLUTION  4:  32 220(sub) 37(all), tI(15, 7)    3.87    3.88   12.53  89.97  89.49  90.16 pr:     94.01, r:     188.01
Peak table: 500(sub) 68(all)
Best cell:   249 indexed, Niggli tP(11, 6):     3.87     3.87    12.93    89.97    89.78    89.93 prim:    193.75, red:     193.75
UM TTTSOLUTION  1:  33 249(sub) 48(all), tP(11, 6)    3.87    3.87   12.93  89.97  89.78  89.93 pr:    193.75, r:     193.75
UM TTTSOLUTION  2:  34 236(sub) 48(all), oP(32, 3)    3.87    7.75   12.90  90.08  90.16  90.03 pr:    386.75, r:     386.75
UM TTTSOLUTION  3:  35 222(sub) 47(all), oC(38, 4)    5.47   16.43   12.90  89.95  89.86  90.04 pr:    579.95, r:    1159.89
UM TTTSOLUTION  4:  36 220(sub) 37(all), tI(15, 7)    3.87    3.88   12.53  89.97  89.49  90.16 pr:     94.01, r:     188.01
Peak table: 500(sub) 68(all)
Best cell:   249 indexed, Niggli tP(11, 6):     3.87     3.87    12.93    89.97    89.78    89.93 prim:    193.75, red:     193.75
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  37 249(sub) 48(all), tP(11, 6)    3.87    3.87   12.93  89.97  89.78  89.93 pr:    193.75, r:     193.75
UM TTTSOLUTION  2:  38 236(sub) 48(all), oP(32, 3)    3.87    7.75   12.90  90.08  90.16  90.03 pr:    386.75, r:     386.75
UM TTTSOLUTION  3:  39 222(sub) 47(all), oC(38, 4)    5.47   16.43   12.90  89.95  89.86  90.04 pr:    579.95, r:    1159.89
UM TTTSOLUTION  4:  40 220(sub) 37(all), tI(15, 7)    3.87    3.88   12.53  89.97  89.49  90.16 pr:     94.01, r:     188.01
Peak table: 500(sub) 68(all)
Best cell:   249 indexed, Niggli tP(11, 6):     3.87     3.87    12.93    89.97    89.78    89.93 prim:    193.75, red:     193.75
UM TTTSOLUTION  1:  41 249(sub) 48(all), tP(11, 6)    3.87    3.87   12.93  89.97  89.78  89.93 pr:    193.75, r:     193.75
UM TTTSOLUTION  2:  42 236(sub) 48(all), oP(32, 3)    3.87    7.75   12.90  90.08  90.16  90.03 pr:    386.75, r:     386.75
UM TTTSOLUTION  3:  43 222(sub) 47(all), oC(38, 4)    5.47   16.43   12.90  89.95  89.86  90.04 pr:    579.95, r:    1159.89
UM TTTSOLUTION  4:  44 220(sub) 37(all), tI(15, 7)    3.87    3.88   12.53  89.97  89.49  90.16 pr:     94.01, r:     188.01
Peak table: 500(sub) 68(all)
Best cell:   249 indexed, Niggli tP(11, 6):     3.87     3.87    12.93    89.97    89.78    89.93 prim:    193.75, red:     193.75
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  45 249(sub) 48(all), tP(11, 6)    3.87    3.87   12.93  89.97  89.78  89.93 pr:    193.75, r:     193.75
UM TTTSOLUTION  2:  46 236(sub) 48(all), oP(32, 3)    3.87    7.75   12.90  90.08  90.16  90.03 pr:    386.75, r:     386.75
UM TTTSOLUTION  3:  47 222(sub) 47(all), oC(38, 4)    5.47   16.43   12.90  89.95  89.86  90.04 pr:    579.95, r:    1159.89
UM TTTSOLUTION  4:  48 220(sub) 37(all), tI(15, 7)    3.87    3.88   12.53  89.97  89.49  90.16 pr:     94.01, r:     188.01
Peak table: 500(sub) 68(all)
Best cell:   249 indexed, Niggli tP(11, 6):     3.87     3.87    12.93    89.97    89.78    89.93 prim:    193.75, red:     193.75
UM TTTSOLUTION  1:  49 249(sub) 48(all), tP(11, 6)    3.87    3.87   12.93  89.97  89.78  89.93 pr:    193.75, r:     193.75
UM TTTSOLUTION  2:  50 236(sub) 48(all), oP(32, 3)    3.87    7.75   12.90  90.08  90.16  90.03 pr:    386.75, r:     386.75
UM TTTSOLUTION  3:  51 222(sub) 47(all), oC(38, 4)    5.47   16.43   12.90  89.95  89.86  90.04 pr:    579.95, r:    1159.89
UM TTTSOLUTION  4:  52 220(sub) 37(all), tI(15, 7)    3.87    3.88   12.53  89.97  89.49  90.16 pr:     94.01, r:     188.01
Peak table: 500(sub) 68(all)
Best cell:   249 indexed, Niggli tP(11, 6):     3.87     3.87    12.93    89.97    89.78    89.93 prim:    193.75, red:     193.75
Make subset: 0.00110
Make T-vectors: 8.82801
Make unit cell: 0.38750
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 48 obs out of 68 (total:68,skipped:0) (70.59%)
   UB - matrix:
      -0.060588   -0.094045    0.043732   (  0.000228    0.000210    0.000090 )
       0.141681    0.061456    0.029611   (  0.000218    0.000201    0.000087 )
      -0.099276    0.144728    0.015566   (  0.000214    0.000198    0.000085 )
   M - matrix:
       0.033600    0.000037    0.000000   (  0.000080    0.000054    0.000020 )
       0.000037    0.033568   -0.000040   (  0.000054    0.000074    0.000020 )
       0.000000   -0.000040    0.003032   (  0.000020    0.000020    0.000010 )
    unit cell:
       3.870(5)  3.871(5) 12.882(18)       
      89.77(11) 90.00(11) 90.06(10)  
      V = 193.0(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 48 obs out of 68 (total:68,skipped:0) (70.59%)
   UB - matrix:
      -0.060588   -0.094045    0.043732   (  0.000228    0.000210    0.000090 )
       0.141681    0.061456    0.029611   (  0.000218    0.000201    0.000087 )
      -0.099276    0.144728    0.015566   (  0.000214    0.000198    0.000085 )
   M - matrix:
       0.033600    0.000037    0.000000   (  0.000080    0.000054    0.000020 )
       0.000037    0.033568   -0.000040   (  0.000054    0.000074    0.000020 )
       0.000000   -0.000040    0.003032   (  0.000020    0.000020    0.000010 )
    unit cell:
       3.870(5)  3.871(5) 12.882(18)       
      89.77(11) 90.00(11) 90.06(10)  
      V = 193.0(4) 
   No constraint
   UB - matrix:
      -0.060730    0.094241   -0.043753   (  0.000213    0.000206    0.000085 )
       0.141518   -0.061284   -0.029638   (  0.000220    0.000214    0.000088 )
      -0.099315   -0.144690   -0.015573   (  0.000211    0.000205    0.000085 )
   M - matrix:
       0.033579   -0.000026    0.000009   (  0.000079    0.000055    0.000020 )
      -0.000026    0.033572   -0.000054   (  0.000055    0.000076    0.000019 )
       0.000009   -0.000054    0.003035   (  0.000020    0.000019    0.000009 )
   Constraint
   UB - matrix:
      -0.060730    0.094241   -0.043753   (  0.000213    0.000206    0.000085 )
       0.141518   -0.061284   -0.029638   (  0.000220    0.000214    0.000088 )
      -0.099315   -0.144690   -0.015573   (  0.000211    0.000205    0.000085 )
   M - matrix:
       0.033536    0.000000    0.000000   (  0.000055    0.000000    0.000000 )
       0.000000    0.033536    0.000000   (  0.000000    0.000055    0.000000 )
       0.000000    0.000000    0.003064   (  0.000000    0.000000    0.000015 )
UB fit with 49 obs out of 68 (total:68,skipped:0) (72.06%)
    unit cell:
       3.871(5)  3.871(5) 12.875(18)       
      89.69(11) 90.05(11) 89.96(10)  
      V = 192.9(4) 
    unit cell:
       3.878(3)  3.878(3) 12.83(3)       
      90.0      90.0      90.0     
      V = 192.9(5) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 58
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Mon May 08 19:23:41 2017)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: INTENSITY ANALYSIS (Mon May 08 19:23:41 2017)
*******************************************************************************************************

AUTO INFO: Intensity data analysis started at Mon May 08 19:23:41 2017
AUTO INFO: system gain  90.000, electrons/ADU 2.10
HKL list info: 209 refl (0 shortened)
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
AUTO INFO: 19 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   1.936   1.936  335.9 100.0        1 335.885        0.0
       1   1.715   1.715   42.8 100.0        1  42.803        0.6
       1   1.669   1.669   16.3 100.0        1  16.300        4.2
       1   1.655   1.655    6.9 100.0        1   6.900       23.6
       1   1.608   1.608  154.1 100.0        1 154.056        0.0
       1   1.369   1.369  188.1 100.0        1 188.080        0.0
       1   1.285   1.285   32.0 100.0        1  31.982        1.1
       1   1.218   1.218    2.5   0.0        0   0.000      183.4
       1   1.146   1.146   90.0 100.0        1  90.047        0.1
      10   1.100   0.772   19.1  80.0        8  23.856        3.1
All:
      19   1.936   0.772   55.8  84.2       16  66.057        0.4
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   1.936   1.936  335.9 100.0        1 335.885        0.0
       2   1.936   1.715  189.3 100.0        2 189.344        0.0
       3   1.936   1.669  131.7 100.0        3 131.663        0.1
       4   1.936   1.655  100.5 100.0        4 100.472        0.1
       5   1.936   1.608  111.2 100.0        5 111.189        0.1
       6   1.936   1.369  124.0 100.0        6 124.004        0.1
       7   1.936   1.285  110.9 100.0        7 110.858        0.1
       8   1.936   1.218   97.3  87.5        7 110.858        0.1
       9   1.936   1.146   96.5  88.9        8 108.257        0.1
      19   1.936   0.772   55.8  84.2       16  66.057        0.4
All:
      19   1.936   0.772   55.8  84.2       16  66.057        0.4
To 0.9 Ang:
      15   1.936   0.928   63.3  80.0       12  78.908        0.3
To 1.0 Ang:
      12   1.936   1.044   78.0  91.7       11  84.825        0.2
User settings: From 1000.000 to 0.800 Ang:
      18   1.936   0.813   58.7  83.3       15  70.215        0.3
AUTO INFO: Circle integration min=3 max=15 aver=11.65
HKL list info: 186 refl (0 shortened)
AUTO INFO: 19 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       3   2.312   1.856  169.4 100.0        3 169.435        0.0
       3   1.715   1.655   22.0 100.0        3  22.001        2.3
       3   1.608   1.369  116.6 100.0        3 116.593        0.1
       3   1.285   1.222   11.1  33.3        1  31.982        9.2
       3   1.218   1.146   31.0  33.3        1  90.047        1.2
       3   1.121   1.059    5.0  66.7        2   7.301       44.4
       3   1.058   1.044   26.7 100.0        3  26.651        1.6
       3   1.020   0.961   20.9 100.0        3  20.895        2.6
       3   0.945   0.928    4.7  33.3        1  13.832       51.8
      11   0.879   0.772   21.1  72.7        8  28.837        2.5
All:
      38   2.312   0.772   38.3  73.7       28  51.710        0.8
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       3   2.312   1.856  169.4 100.0        3 169.435        0.0
       6   2.312   1.655   95.7 100.0        6  95.718        0.1
       9   2.312   1.369  102.7 100.0        9 102.676        0.1
      12   2.312   1.222   79.8  83.3       10  95.607        0.2
      15   2.312   1.146   70.0  73.3       11  95.101        0.2
      18   2.312   1.059   59.2  72.2       13  81.594        0.3
      21   2.312   1.044   54.5  76.2       16  71.292        0.4
      24   2.312   0.961   50.3  79.2       19  63.334        0.4
      27   2.312   0.928   45.3  74.1       20  60.859        0.5
      38   2.312   0.772   38.3  73.7       28  51.710        0.8
All:
      38   2.312   0.772   38.3  73.7       28  51.710        0.8
To 0.9 Ang:
      27   2.312   0.928   45.3  74.1       20  60.859        0.5
To 1.0 Ang:
      23   2.312   1.019   51.6  78.3       18  65.606        0.4
User settings: From 1000.000 to 0.800 Ang:
      36   2.312   0.803   40.3  75.0       27  53.489        0.7
AUTO INFO: Circle integration min=3 max=15 aver=11.30
HKL list info: 182 refl (0 shortened)
AUTO INFO: 5 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       4   3.702   1.856  147.5 100.0        4 147.485        0.1
       4   1.715   1.608   55.0 100.0        4  55.015        0.4
       4   1.438   1.261   57.0  75.0        3  75.901        0.3
       4   1.222   1.146   23.5  25.0        1  90.047        2.0
       4   1.121   1.059   21.7  75.0        3  28.714        2.4
       4   1.058   1.020   24.2 100.0        4  24.225        1.9
       4   1.019   0.945   15.6  75.0        3  20.739        4.6
       4   0.937   0.881    3.8  25.0        1  13.832       78.0
       4   0.879   0.847   41.1  75.0        3  54.692        0.7
       7   0.838   0.772    9.6  71.4        5  13.323       12.2
All:
      43   3.702   0.772   37.8  72.1       31  52.178        0.8
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       4   3.702   1.856  147.5 100.0        4 147.485        0.1
       8   3.702   1.608  101.3 100.0        8 101.250        0.1
      12   3.702   1.261   86.5  91.7       11  94.337        0.2
      16   3.702   1.146   70.8  75.0       12  93.979        0.2
      20   3.702   1.059   60.9  75.0       15  80.926        0.3
      24   3.702   1.020   54.8  79.2       19  68.989        0.4
      28   3.702   0.945   49.2  78.6       22  62.409        0.5
      32   3.702   0.881   43.5  71.9       23  60.297        0.6
      36   3.702   0.847   43.3  72.2       26  59.651        0.6
      43   3.702   0.772   37.8  72.1       31  52.178        0.8
All:
      43   3.702   0.772   37.8  72.1       31  52.178        0.8
To 0.9 Ang:
      31   3.702   0.908   44.9  74.2       23  60.297        0.6
To 1.0 Ang:
      25   3.702   1.019   53.6  80.0       20  66.704        0.4
User settings: From 1000.000 to 0.800 Ang:
      41   3.702   0.803   39.5  73.2       30  53.795        0.7
AUTO INFO: Circle integration min=3 max=15 aver=11.01
//-------------------------------------------------------------------//
//---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------//
//-------------------------------------------------------------------//
VISIBLE RANGE (I/SIG>2):
 #refl    41, #ranges:   5, res limit:   0.80
TOTAL RANGE:
 #refl    41, #ranges:   5, res limit:   0.80
CHEMICAL FORMULA (Z number considered)
K1 Ca1 Fe3 As3 
f000: 216

LS: fit J with E2ref: J= S * F2/[exp(-2B*s2)*f(000)]
 S=0.0557, B=-8.3972


LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)

LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)
 A=2546.2107, B=-0.2565

AUTO INFO: Intensity check ended at Mon May 08 19:23:41 2017

*******************************************************************************************************
		Auto analyse stage: 2D MOSAICITY (Mon May 08 19:23:41 2017)
*******************************************************************************************************


Average 2D mosaicity: 1.713  0.839 - obtained from 174 reflection(s)


*******************************************************************************************************
		Auto analyse stage: STRATEGY (Mon May 08 19:23:42 2017)
*******************************************************************************************************


-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: 4/m (tetra-c), Friedel couples equivalent: TRUE,absence type: P
DD: 55.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 1.00
e1: 1.71, e2: 0.84, e3: 1.28, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 0, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
 -0.060726  0.094198 -0.043585 
  0.141510 -0.061176 -0.029776 
 -0.099310 -0.144773 -0.015777 

UM S -6.0726244E-002 9.4198219E-002 -4.3585319E-002 1.4151025E-001 -6.1176384E-002 -2.9775764E-002 -9.9309552E-002 -1.4477348E-001 -1.5776963E-002
"strategy, constraint" direct lattice  (a, b, c) = (3.871, 3.871, 12.875), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
dd: 55.00

detector rims:
for theta  12.52:(17,17) (256,12) (512,17) (768,17) (1004,20) (1006,512) (1004,1004) (768,1007) (512,1007) (256,1012) (19,1007) (11,512) 
for theta -11.43:(20,20) (256,17) (512,17) (768,12) (1007,17) (1013,512) (1007,1007) (768,1010) (512,1007) (256,1007) (22,1004) (18,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 24
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 312

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  217/218, possible completeness: 99.54%
# seeds in decision tree: 312
# kappa constr seeds in decision tree: 28
# axis seeds in decision tree: 24

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.52    77.00    90.00   -21.00    91.00   112.00     ---        1.00

 1 runs, 112.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.52    77.00    90.00    42.00    77.00    35.00     ---        1.00
  2   O     0.00    12.52    77.00    90.00   -16.00    40.00    56.00     ---        1.00

 2 runs, 91.00 deg

TIME PREDICTION INFO:
suggested exposure time: 2.00, diffraction limit: 0.77
DELETE INFO: Deleting strattmp files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7*.strattmp)

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:23:44 2017)
*******************************************************************************************************

AUTO INFO: 178 peaks in the peak location table
178 peak locations are merged to 73 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 73 unindexed peaks to the CrysAlis peak table (73 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:23:44 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
323 peak differences on 14 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267824!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 323(sub) 323(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00024
Make T-vectors: 6.91049
Make unit cell: 0.02496
Primitive unit cell refinement
UB fit with 143 obs out of 323 (total:323,skipped:0) (44.27%)
   UB - matrix:
      -0.060349   -0.094261    0.043693   (  0.000195    0.000120    0.000069 )
       0.141360    0.061539    0.029583   (  0.000165    0.000101    0.000058 )
      -0.099565    0.144790    0.015807   (  0.000176    0.000108    0.000062 )
   M - matrix:
       0.033538   -0.000028   -0.000029   (  0.000063    0.000038    0.000015 )
      -0.000028    0.033636   -0.000009   (  0.000038    0.000041    0.000013 )
      -0.000029   -0.000009    0.003034   (  0.000015    0.000013    0.000007 )
    unit cell:
       3.873(3)  3.867(3) 12.877(13)       
      89.95(8)  89.84(8)  89.95(7)   
      V = 192.9(3) 
   No constraint
   UB - matrix:
       0.094381    0.060412   -0.043683   (  0.000119    0.000195    0.000069 )
      -0.061386   -0.141325   -0.029565   (  0.000094    0.000154    0.000055 )
      -0.144733    0.099593   -0.015795   (  0.000111    0.000182    0.000065 )
   M - matrix:
       0.033624   -0.000037   -0.000022   (  0.000041    0.000038    0.000013 )
      -0.000037    0.033541   -0.000034   (  0.000038    0.000061    0.000015 )
      -0.000022   -0.000034    0.003032   (  0.000013    0.000015    0.000007 )
   Constraint
   UB - matrix:
       0.094381    0.060412   -0.043683   (  0.000119    0.000195    0.000069 )
      -0.061386   -0.141325   -0.029565   (  0.000094    0.000154    0.000055 )
      -0.144733    0.099593   -0.015795   (  0.000111    0.000182    0.000065 )
   M - matrix:
       0.033675    0.000000    0.000000   (  0.000050    0.000000    0.000000 )
       0.000000    0.033675    0.000000   (  0.000000    0.000050    0.000000 )
       0.000000    0.000000    0.003074   (  0.000000    0.000000    0.000020 )
UB fit with 145 obs out of 323 (total:323,skipped:0) (44.89%)
    unit cell:
       3.868(3)  3.873(3) 12.882(13)       
      89.81(8)  89.88(8)  89.94(7)   
      V = 193.0(3) 
    unit cell:
       3.878(3)  3.878(3) 12.83(4)       
      90.0      90.0      90.0     
      V = 193.0(7) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267831!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 223(sub) 48(all), tP(11, 6)    3.86    3.87   12.95  89.52  89.64  89.96 pr:    193.79, r:     193.79
UM TTTSOLUTION  2:   2 164(sub) 33(all), mC(41, 2)   25.53   10.94    5.41  90.28  91.36  89.71 pr:    755.77, r:    1511.53
Peak table: 500(sub) 73(all)
Best cell:   223 indexed, Niggli tP(11, 6):     3.86     3.87    12.95    89.52    89.64    89.96 prim:    193.79, red:     193.79
UM TTTSOLUTION  1:   3 223(sub) 48(all), tP(11, 6)    3.86    3.87   12.95  89.52  89.64  89.96 pr:    193.79, r:     193.79
UM TTTSOLUTION  2:   4 164(sub) 33(all), mC(41, 2)   25.53   10.94    5.41  90.28  91.36  89.71 pr:    755.77, r:    1511.53
Peak table: 500(sub) 73(all)
Best cell:   223 indexed, Niggli tP(11, 6):     3.86     3.87    12.95    89.52    89.64    89.96 prim:    193.79, red:     193.79
UM TTTSOLUTION  1:   5 223(sub) 48(all), tP(11, 6)    3.86    3.87   12.95  89.52  89.64  89.96 pr:    193.79, r:     193.79
UM TTTSOLUTION  2:   6 164(sub) 33(all), mC(41, 2)   25.53   10.94    5.41  90.28  91.36  89.71 pr:    755.77, r:    1511.53
Peak table: 500(sub) 73(all)
Best cell:   223 indexed, Niggli tP(11, 6):     3.86     3.87    12.95    89.52    89.64    89.96 prim:    193.79, red:     193.79
UM TTTSOLUTION  1:   7 223(sub) 48(all), tP(11, 6)    3.86    3.87   12.95  89.52  89.64  89.96 pr:    193.79, r:     193.79
UM TTTSOLUTION  2:   8 164(sub) 33(all), mC(41, 2)   25.53   10.94    5.41  90.28  91.36  89.71 pr:    755.77, r:    1511.53
Peak table: 500(sub) 73(all)
Best cell:   223 indexed, Niggli tP(11, 6):     3.86     3.87    12.95    89.52    89.64    89.96 prim:    193.79, red:     193.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 223(sub) 48(all), tP(11, 6)    3.86    3.87   12.95  89.52  89.64  89.96 pr:    193.79, r:     193.79
UM TTTSOLUTION  2:  10 164(sub) 33(all), mC(41, 2)   25.53   10.94    5.41  90.28  91.36  89.71 pr:    755.77, r:    1511.53
Peak table: 500(sub) 73(all)
Best cell:   223 indexed, Niggli tP(11, 6):     3.86     3.87    12.95    89.52    89.64    89.96 prim:    193.79, red:     193.79
UM TTTSOLUTION  1:  11 223(sub) 48(all), tP(11, 6)    3.86    3.87   12.95  89.52  89.64  89.96 pr:    193.79, r:     193.79
UM TTTSOLUTION  2:  12 164(sub) 33(all), mC(41, 2)   25.53   10.94    5.41  90.28  91.36  89.71 pr:    755.77, r:    1511.53
Peak table: 500(sub) 73(all)
Best cell:   223 indexed, Niggli tP(11, 6):     3.86     3.87    12.95    89.52    89.64    89.96 prim:    193.79, red:     193.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 223(sub) 48(all), tP(11, 6)    3.86    3.87   12.95  89.52  89.64  89.96 pr:    193.79, r:     193.79
UM TTTSOLUTION  2:  14 164(sub) 33(all), mC(41, 2)   25.53   10.94    5.41  90.28  91.36  89.71 pr:    755.77, r:    1511.53
Peak table: 500(sub) 73(all)
Best cell:   223 indexed, Niggli tP(11, 6):     3.86     3.87    12.95    89.52    89.64    89.96 prim:    193.79, red:     193.79
UM TTTSOLUTION  1:  15 223(sub) 48(all), tP(11, 6)    3.86    3.87   12.95  89.52  89.64  89.96 pr:    193.79, r:     193.79
UM TTTSOLUTION  2:  16 164(sub) 33(all), mC(41, 2)   25.53   10.94    5.41  90.28  91.36  89.71 pr:    755.77, r:    1511.53
Peak table: 500(sub) 73(all)
Best cell:   223 indexed, Niggli tP(11, 6):     3.86     3.87    12.95    89.52    89.64    89.96 prim:    193.79, red:     193.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 223(sub) 48(all), tP(11, 6)    3.86    3.87   12.95  89.52  89.64  89.96 pr:    193.79, r:     193.79
UM TTTSOLUTION  2:  18 164(sub) 33(all), mC(41, 2)   25.53   10.94    5.41  90.28  91.36  89.71 pr:    755.77, r:    1511.53
Peak table: 500(sub) 73(all)
Best cell:   223 indexed, Niggli tP(11, 6):     3.86     3.87    12.95    89.52    89.64    89.96 prim:    193.79, red:     193.79
UM TTTSOLUTION  1:  19 223(sub) 48(all), tP(11, 6)    3.86    3.87   12.95  89.52  89.64  89.96 pr:    193.79, r:     193.79
UM TTTSOLUTION  2:  20 164(sub) 33(all), mC(41, 2)   25.53   10.94    5.41  90.28  91.36  89.71 pr:    755.77, r:    1511.53
Peak table: 500(sub) 73(all)
Best cell:   223 indexed, Niggli tP(11, 6):     3.86     3.87    12.95    89.52    89.64    89.96 prim:    193.79, red:     193.79
Make subset: 0.00111
Make T-vectors: 7.13804
Make unit cell: 0.24612
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 46 obs out of 73 (total:73,skipped:0) (63.01%)
   UB - matrix:
       0.094650    0.061106   -0.043680   (  0.000236    0.000248    0.000098 )
      -0.060952   -0.141200   -0.029601   (  0.000254    0.000267    0.000106 )
      -0.144825    0.099644   -0.015530   (  0.000238    0.000250    0.000099 )
   M - matrix:
       0.033648   -0.000041   -0.000081   (  0.000088    0.000065    0.000023 )
      -0.000041    0.033600   -0.000037   (  0.000065    0.000095    0.000023 )
      -0.000081   -0.000037    0.003025   (  0.000023    0.000023    0.000011 )
    unit cell:
       3.867(6)  3.870(6) 12.90(2)        
      89.79(13) 89.54(12) 89.93(12) 
      V = 193.0(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 46 obs out of 73 (total:73,skipped:0) (63.01%)
   UB - matrix:
       0.094650    0.061106   -0.043680   (  0.000236    0.000248    0.000098 )
      -0.060952   -0.141200   -0.029601   (  0.000254    0.000267    0.000106 )
      -0.144825    0.099644   -0.015530   (  0.000238    0.000250    0.000099 )
   M - matrix:
       0.033648   -0.000041   -0.000081   (  0.000088    0.000065    0.000023 )
      -0.000041    0.033600   -0.000037   (  0.000065    0.000095    0.000023 )
      -0.000081   -0.000037    0.003025   (  0.000023    0.000023    0.000011 )
    unit cell:
       3.867(6)  3.870(6) 12.90(2)        
      89.79(13) 89.54(12) 89.93(12) 
      V = 193.0(5) 
   No constraint
   UB - matrix:
       0.094498    0.060807   -0.043695   (  0.000218    0.000227    0.000089 )
      -0.061045   -0.141459   -0.029606   (  0.000220    0.000230    0.000090 )
      -0.144812    0.099421   -0.015579   (  0.000218    0.000227    0.000089 )
   M - matrix:
       0.033627   -0.000016   -0.000066   (  0.000080    0.000058    0.000020 )
      -0.000016    0.033593   -0.000018   (  0.000058    0.000084    0.000021 )
      -0.000066   -0.000018    0.003028   (  0.000020    0.000021    0.000010 )
   Constraint
   UB - matrix:
       0.094498    0.060807   -0.043695   (  0.000218    0.000227    0.000089 )
      -0.061045   -0.141459   -0.029606   (  0.000220    0.000230    0.000090 )
      -0.144812    0.099421   -0.015579   (  0.000218    0.000227    0.000089 )
   M - matrix:
       0.033527    0.000000    0.000000   (  0.000056    0.000000    0.000000 )
       0.000000    0.033527    0.000000   (  0.000000    0.000056    0.000000 )
       0.000000    0.000000    0.003065   (  0.000000    0.000000    0.000015 )
UB fit with 51 obs out of 73 (total:73,skipped:0) (69.86%)
    unit cell:
       3.868(5)  3.870(5) 12.889(18)       
      89.90(11) 89.63(11) 89.97(11)  
      V = 192.9(5) 
    unit cell:
       3.878(3)  3.878(3) 12.83(3)       
      90.0      90.0      90.0     
      V = 192.9(5) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 63
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Mon May 08 19:23:59 2017)
*******************************************************************************************************

AUTO INFO: 187 peaks in the peak location table
187 peak locations are merged to 75 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 75 unindexed peaks to the CrysAlis peak table (75 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Mon May 08 19:23:59 2017)
*******************************************************************************************************

AUTO INFO: Dirax started...
325 peak differences on 15 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267839!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 325(sub) 325(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00022
Make T-vectors: 6.75285
Make unit cell: 0.01728
Primitive unit cell refinement
UB fit with 172 obs out of 325 (total:325,skipped:0) (52.92%)
   UB - matrix:
       0.094798    0.060760   -0.043589   (  0.000113    0.000184    0.000069 )
      -0.061295   -0.141204   -0.029558   (  0.000100    0.000162    0.000061 )
      -0.144474    0.099885   -0.015731   (  0.000098    0.000160    0.000060 )
   M - matrix:
       0.033617   -0.000016   -0.000048   (  0.000038    0.000036    0.000013 )
      -0.000016    0.033608   -0.000046   (  0.000036    0.000060    0.000015 )
      -0.000048   -0.000046    0.003021   (  0.000013    0.000015    0.000007 )
    unit cell:
       3.869(3)  3.869(3) 12.905(13)       
      89.74(8)  89.73(7)  89.97(7)   
      V = 193.2(3) 
   No constraint
   UB - matrix:
       0.094818    0.060626   -0.043601   (  0.000109    0.000171    0.000064 )
      -0.061278   -0.141263   -0.029562   (  0.000099    0.000155    0.000058 )
      -0.144495    0.099824   -0.015765   (  0.000099    0.000154    0.000058 )
   M - matrix:
       0.033624   -0.000019   -0.000045   (  0.000037    0.000034    0.000012 )
      -0.000019    0.033596   -0.000041   (  0.000034    0.000058    0.000014 )
      -0.000045   -0.000041    0.003023   (  0.000012    0.000014    0.000007 )
   Constraint
   UB - matrix:
       0.094818    0.060626   -0.043601   (  0.000109    0.000171    0.000064 )
      -0.061278   -0.141263   -0.029562   (  0.000099    0.000155    0.000058 )
      -0.144495    0.099824   -0.015765   (  0.000099    0.000154    0.000058 )
   M - matrix:
       0.033689    0.000000    0.000000   (  0.000051    0.000000    0.000000 )
       0.000000    0.033689    0.000000   (  0.000000    0.000051    0.000000 )
       0.000000    0.000000    0.003065   (  0.000000    0.000000    0.000020 )
UB fit with 170 obs out of 325 (total:325,skipped:0) (52.31%)
    unit cell:
       3.868(3)  3.870(3) 12.900(12)       
      89.77(7)  89.75(7)  89.97(7)   
      V = 193.1(3) 
    unit cell:
       3.876(3)  3.876(3) 12.85(4)       
      90.0      90.0      90.0     
      V = 193.1(7) 
UM DELTATTT INFO: Unit cell not found. Previous settings restored
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494267846!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 75(sub) 75(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 75(sub) 75(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 75(sub) 75(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 75(sub) 75(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 75(sub) 75(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 75(sub) 75(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 75(sub) 75(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 75(sub) 75(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 75(sub) 75(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 75(sub) 75(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 75(sub) 75(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 57(sub) 55(all), tP(11, 6)    3.87    3.87   12.89  89.82  89.67  89.97 pr:    193.01, r:     193.01
UM TTTSOLUTION  2:   2 57(sub) 55(all), tP(11, 6)    5.47    5.47   12.89  90.36  90.10  90.04 pr:    386.01, r:     386.01
UM TTTSOLUTION  3:   3 54(sub) 55(all), aP(31, 0)    8.65   12.23   13.46  74.34  82.82  81.85 pr:   1352.98, r:    1352.98
UM TTTSOLUTION  4:   4 58(sub) 54(all), oC(38, 4)    5.47   16.42   12.90  89.70  89.98  90.02 pr:    579.49, r:    1158.99
UM TTTSOLUTION  5:   5 57(sub) 51(all), mC(39, 2)   15.47    7.74   13.49  90.16 106.86  89.95 pr:    773.11, r:    1546.23
UM TTTSOLUTION  6:   6 54(sub) 44(all), mI(27, 2)   20.89    5.47   16.91  90.19  92.08  90.15 pr:    966.41, r:    1932.83
UM TTTSOLUTION  7:   7 54(sub) 44(all), mC(20, 2)   23.25   15.54    8.65  90.20  98.40  90.30 pr:   1546.26, r:    3092.53
Peak table: 75(sub) 75(all)
Best cell:    57 indexed, Niggli tP(11, 6):     3.87     3.87    12.89    89.82    89.67    89.97 prim:    193.01, red:     193.01
UM TTTSOLUTION  1:   8 57(sub) 55(all), tP(11, 6)    3.87    3.87   12.89  89.82  89.67  89.97 pr:    193.01, r:     193.01
UM TTTSOLUTION  2:   9 57(sub) 55(all), tP(11, 6)    5.47    5.47   12.89  90.36  90.10  90.04 pr:    386.01, r:     386.01
UM TTTSOLUTION  3:  10 54(sub) 55(all), aP(31, 0)    8.65   12.23   13.46  74.34  82.82  81.85 pr:   1352.98, r:    1352.98
UM TTTSOLUTION  4:  11 58(sub) 54(all), oC(38, 4)    5.47   16.42   12.90  89.70  89.98  90.02 pr:    579.49, r:    1158.99
UM TTTSOLUTION  5:  12 57(sub) 51(all), mC(39, 2)   15.47    7.74   13.49  90.16 106.86  89.95 pr:    773.11, r:    1546.23
UM TTTSOLUTION  6:  13 54(sub) 44(all), mI(27, 2)   20.89    5.47   16.91  90.19  92.08  90.15 pr:    966.41, r:    1932.83
UM TTTSOLUTION  7:  14 54(sub) 44(all), mC(20, 2)   23.25   15.54    8.65  90.20  98.40  90.30 pr:   1546.26, r:    3092.53
Peak table: 75(sub) 75(all)
Best cell:    57 indexed, Niggli tP(11, 6):     3.87     3.87    12.89    89.82    89.67    89.97 prim:    193.01, red:     193.01
UM TTTSOLUTION  1:  15 57(sub) 55(all), tP(11, 6)    3.87    3.87   12.89  89.82  89.67  89.97 pr:    193.01, r:     193.01
UM TTTSOLUTION  2:  16 57(sub) 55(all), tP(11, 6)    5.47    5.47   12.89  90.36  90.10  90.04 pr:    386.01, r:     386.01
UM TTTSOLUTION  3:  17 54(sub) 55(all), aP(31, 0)    8.65   12.23   13.46  74.34  82.82  81.85 pr:   1352.98, r:    1352.98
UM TTTSOLUTION  4:  18 58(sub) 54(all), oC(38, 4)    5.47   16.42   12.90  89.70  89.98  90.02 pr:    579.49, r:    1158.99
UM TTTSOLUTION  5:  19 57(sub) 51(all), mC(39, 2)   15.47    7.74   13.49  90.16 106.86  89.95 pr:    773.11, r:    1546.23
UM TTTSOLUTION  6:  20 54(sub) 44(all), mI(27, 2)   20.89    5.47   16.91  90.19  92.08  90.15 pr:    966.41, r:    1932.83
UM TTTSOLUTION  7:  21 54(sub) 44(all), mC(20, 2)   23.25   15.54    8.65  90.20  98.40  90.30 pr:   1546.26, r:    3092.53
Peak table: 75(sub) 75(all)
Best cell:    57 indexed, Niggli tP(11, 6):     3.87     3.87    12.89    89.82    89.67    89.97 prim:    193.01, red:     193.01
UM TTTSOLUTION  1:  22 57(sub) 55(all), tP(11, 6)    3.87    3.87   12.89  89.82  89.67  89.97 pr:    193.01, r:     193.01
UM TTTSOLUTION  2:  23 57(sub) 55(all), tP(11, 6)    5.47    5.47   12.89  90.36  90.10  90.04 pr:    386.01, r:     386.01
UM TTTSOLUTION  3:  24 54(sub) 55(all), aP(31, 0)    8.65   12.23   13.46  74.34  82.82  81.85 pr:   1352.98, r:    1352.98
UM TTTSOLUTION  4:  25 58(sub) 54(all), oC(38, 4)    5.47   16.42   12.90  89.70  89.98  90.02 pr:    579.49, r:    1158.99
UM TTTSOLUTION  5:  26 57(sub) 51(all), mC(39, 2)   15.47    7.74   13.49  90.16 106.86  89.95 pr:    773.11, r:    1546.23
UM TTTSOLUTION  6:  27 54(sub) 44(all), mI(27, 2)   20.89    5.47   16.91  90.19  92.08  90.15 pr:    966.41, r:    1932.83
UM TTTSOLUTION  7:  28 54(sub) 44(all), mC(20, 2)   23.25   15.54    8.65  90.20  98.40  90.30 pr:   1546.26, r:    3092.53
Peak table: 75(sub) 75(all)
Best cell:    57 indexed, Niggli tP(11, 6):     3.87     3.87    12.89    89.82    89.67    89.97 prim:    193.01, red:     193.01
Make subset: 0.00003
Make T-vectors: 0.73782
Make unit cell: 0.13478
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 55 obs out of 75 (total:75,skipped:0) (73.33%)
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000201    0.000215    0.000086 )
      -0.061217   -0.141574   -0.029603   (  0.000216    0.000231    0.000093 )
      -0.144765    0.099426   -0.015623   (  0.000198    0.000212    0.000085 )
   M - matrix:
       0.033615   -0.000003   -0.000051   (  0.000074    0.000055    0.000019 )
      -0.000003    0.033605   -0.000012   (  0.000055    0.000082    0.000020 )
      -0.000051   -0.000012    0.003030   (  0.000019    0.000020    0.000010 )
    unit cell:
       3.869(5)  3.869(5) 12.886(18)       
      89.93(11) 89.71(11) 89.99(10)  
      V = 192.9(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 55 obs out of 75 (total:75,skipped:0) (73.33%)
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000201    0.000215    0.000086 )
      -0.061217   -0.141574   -0.029603   (  0.000216    0.000231    0.000093 )
      -0.144765    0.099426   -0.015623   (  0.000198    0.000212    0.000085 )
   M - matrix:
       0.033615   -0.000003   -0.000051   (  0.000074    0.000055    0.000019 )
      -0.000003    0.033605   -0.000012   (  0.000055    0.000082    0.000020 )
      -0.000051   -0.000012    0.003030   (  0.000019    0.000020    0.000010 )
    unit cell:
       3.869(5)  3.869(5) 12.886(18)       
      89.93(11) 89.71(11) 89.99(10)  
      V = 192.9(4) 
   No constraint
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000201    0.000215    0.000086 )
      -0.061217   -0.141574   -0.029603   (  0.000216    0.000231    0.000093 )
      -0.144765    0.099426   -0.015623   (  0.000198    0.000212    0.000085 )
   M - matrix:
       0.033615   -0.000003   -0.000051   (  0.000074    0.000055    0.000019 )
      -0.000003    0.033605   -0.000012   (  0.000055    0.000082    0.000020 )
      -0.000051   -0.000012    0.003030   (  0.000019    0.000020    0.000010 )
   Constraint
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000201    0.000215    0.000086 )
      -0.061217   -0.141574   -0.029603   (  0.000216    0.000231    0.000093 )
      -0.144765    0.099426   -0.015623   (  0.000198    0.000212    0.000085 )
   M - matrix:
       0.033505    0.000000    0.000000   (  0.000066    0.000000    0.000000 )
       0.000000    0.033505    0.000000   (  0.000000    0.000066    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000018 )
UB fit with 55 obs out of 75 (total:75,skipped:0) (73.33%)
    unit cell:
       3.869(5)  3.869(5) 12.886(18)       
      89.93(11) 89.71(11) 89.99(10)  
      V = 192.9(4) 
    unit cell:
       3.875(4)  3.875(4) 12.85(4)       
      90.0      90.0      90.0     
      V = 192.9(6) 
AUTO INFO: Dirax ended...
LAMBDA HALF REJECTION:
Number of processed reflections: 66
Number of skipped reflections, because of (potential) lambda half effect: 0
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Mon May 08 19:24:07 2017)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: INTENSITY ANALYSIS (Mon May 08 19:24:07 2017)
*******************************************************************************************************

AUTO INFO: Intensity data analysis started at Mon May 08 19:24:07 2017
AUTO INFO: system gain  90.000, electrons/ADU 2.10
HKL list info: 208 refl (0 shortened)
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
AUTO INFO: 18 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   1.934   1.934  278.3 100.0        1 278.276        0.0
       1   1.714   1.714   42.8 100.0        1  42.803        0.6
       1   1.669   1.669   16.3 100.0        1  16.300        4.2
       1   1.655   1.655    6.9 100.0        1   6.900       23.6
       1   1.607   1.607  130.1 100.0        1 130.052        0.1
       1   1.368   1.368  188.1 100.0        1 188.080        0.0
       1   1.284   1.284   32.0 100.0        1  31.982        1.1
       1   1.217   1.217    2.5   0.0        0   0.000      183.4
       1   1.145   1.145   90.0 100.0        1  90.047        0.1
       9   1.100   0.772   22.6  88.9        8  25.452        2.2
All:
      18   1.934   0.772   55.0  88.9       16  61.754        0.4
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       1   1.934   1.934  278.3 100.0        1 278.276        0.0
       2   1.934   1.714  160.5 100.0        2 160.540        0.0
       3   1.934   1.669  112.5 100.0        3 112.460        0.1
       4   1.934   1.655   86.1 100.0        4  86.070        0.2
       5   1.934   1.607   94.9 100.0        5  94.866        0.1
       6   1.934   1.368  110.4 100.0        6 110.402        0.1
       7   1.934   1.284   99.2 100.0        7  99.199        0.1
       8   1.934   1.217   87.1  87.5        7  99.199        0.1
       9   1.934   1.145   87.4  88.9        8  98.055        0.1
      18   1.934   0.772   55.0  88.9       16  61.754        0.4
All:
      18   1.934   0.772   55.0  88.9       16  61.754        0.4
To 0.9 Ang:
      14   1.934   0.936   62.9  85.7       12  73.171        0.3
To 1.0 Ang:
      11   1.934   1.058   72.8  90.9       10  79.886        0.2
User settings: From 1000.000 to 0.800 Ang:
      17   1.934   0.812   58.1  88.2       15  65.625        0.3
AUTO INFO: Circle integration min=3 max=15 aver=11.48
HKL list info: 186 refl (0 shortened)
AUTO INFO: 19 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       3   2.312   1.855  150.2 100.0        3 150.232        0.0
       3   1.714   1.655   22.0 100.0        3  22.001        2.3
       3   1.607   1.368  108.6 100.0        3 108.591        0.1
       3   1.284   1.223   11.1  33.3        1  31.982        9.2
       3   1.217   1.145   31.0  33.3        1  90.047        1.2
       3   1.122   1.059    5.0  66.7        2   7.301       44.4
       3   1.058   1.020   14.8 100.0        3  14.768        5.2
       3   1.019   0.961   37.0 100.0        3  37.033        0.8
       3   0.945   0.879   21.2  66.7        2  31.734        2.5
      10   0.865   0.772   18.2  70.0        7  25.865        3.4
All:
      37   2.312   0.772   37.4  75.7       28  49.251        0.8
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       3   2.312   1.855  150.2 100.0        3 150.232        0.0
       6   2.312   1.655   86.1 100.0        6  86.117        0.2
       9   2.312   1.368   93.6 100.0        9  93.608        0.1
      12   2.312   1.223   73.0  83.3       10  87.446        0.2
      15   2.312   1.145   64.6  73.3       11  87.682        0.3
      18   2.312   1.059   54.7  72.2       13  75.316        0.4
      21   2.312   1.020   49.0  76.2       16  63.963        0.5
      24   2.312   0.961   47.5  79.2       19  59.711        0.5
      27   2.312   0.879   44.6  77.8       21  57.047        0.6
      37   2.312   0.772   37.4  75.7       28  49.251        0.8
All:
      37   2.312   0.772   37.4  75.7       28  49.251        0.8
To 0.9 Ang:
      26   2.312   0.936   44.4  76.9       20  57.417        0.6
To 1.0 Ang:
      22   2.312   1.019   47.8  77.3       17  61.571        0.5
User settings: From 1000.000 to 0.800 Ang:
      35   2.312   0.803   39.4  77.1       27  50.939        0.7
AUTO INFO: Circle integration min=3 max=15 aver=11.19
HKL list info: 194 refl (0 shortened)
AUTO INFO: 22 reflections (fully measured profiles)
Resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       5   3.869   1.855  112.5  80.0        4 140.661        0.1
       5   1.760   1.655   15.1  80.0        4  18.855        4.9
       5   1.607   1.302   91.0 100.0        5  91.049        0.1
       5   1.284   1.217    9.0  40.0        2  21.623       13.8
       5   1.217   1.100   22.6  60.0        3  36.638        2.2
       5   1.065   1.054   26.9 100.0        5  26.894        1.6
       5   1.021   0.976   26.0 100.0        5  26.042        1.7
       5   0.971   0.936   10.6  60.0        3  17.584        9.9
       5   0.929   0.882    7.2  40.0        2  16.735       21.9
      14   0.879   0.770   16.7  57.1        8  28.837        4.0
All:
      59   3.869   0.770   31.2  69.5       41  44.587        1.2
Cumulative resolution histogram
   N      d max   d min  I/sig  >3sig N>3sig I/sig[>3s] t I/s=15.0 
       5   3.869   1.855  112.5  80.0        4 140.661        0.1
      10   3.869   1.655   63.8  80.0        8  79.758        0.3
      15   3.869   1.302   72.9  86.7       13  84.101        0.2
      21   3.869   1.217   54.3  71.4       15  75.770        0.4
      25   3.869   1.100   50.1  72.0       18  69.248        0.4
      30   3.869   1.054   46.2  76.7       23  60.041        0.5
      35   3.869   0.976   43.3  80.0       28  53.970        0.6
      40   3.869   0.936   39.2  77.5       31  50.449        0.7
      45   3.869   0.882   35.7  73.3       33  48.405        0.9
      59   3.869   0.770   31.2  69.5       41  44.587        1.2
All:
      59   3.869   0.770   31.2  69.5       41  44.587        1.2
To 0.9 Ang:
      43   3.869   0.907   37.3  76.7       33  48.405        0.8
To 1.0 Ang:
      33   3.869   1.019   43.8  78.8       26  55.412        0.6
User settings: From 1000.000 to 0.800 Ang:
      56   3.869   0.803   32.7  71.4       40  45.610        1.1
AUTO INFO: Circle integration min=3 max=15 aver=10.54
//-------------------------------------------------------------------//
//---I/SIGMA PREDICTION BASED ON THEORETICAL INTENSITY CURVE---------//
//-------------------------------------------------------------------//
VISIBLE RANGE (I/SIG>2):
 #refl    56, #ranges:   7, res limit:   0.80
TOTAL RANGE:
 #refl    56, #ranges:   7, res limit:   0.80
CHEMICAL FORMULA (Z number considered)
K1 Ca1 Fe3 As3 
f000: 216

LS: fit J with E2ref: J= S * F2/[exp(-2B*s2)*f(000)]
 S=0.0038, B=-4.0820


LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)

LS: fit BKG: BKG FITTED = exp(A + B*Fbkg)
 A=1745.6445, B=0.6206

AUTO INFO: Intensity check ended at Mon May 08 19:24:07 2017

*******************************************************************************************************
		Auto analyse stage: 2D MOSAICITY (Mon May 08 19:24:07 2017)
*******************************************************************************************************


Average 2D mosaicity: 1.662  0.833 - obtained from 202 reflection(s)


*******************************************************************************************************
		Auto analyse stage: 3D MOSAICITY (Mon May 08 19:24:09 2017)
*******************************************************************************************************


XX PROFFIT3DMOS - 3D mosaicity analysis
XX PROFFIT3DMOS - Started at Mon May 08 19:24:09 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7
Maximum reflection width (in deg): 1.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000201    0.000215    0.000086 )
      -0.061217   -0.141574   -0.029603   (  0.000216    0.000231    0.000093 )
      -0.144765    0.099426   -0.015623   (  0.000198    0.000212    0.000085 )
   M - matrix:
       0.033615   -0.000003   -0.000051   (  0.000074    0.000055    0.000019 )
      -0.000003    0.033605   -0.000012   (  0.000055    0.000082    0.000020 )
      -0.000051   -0.000012    0.003030   (  0.000019    0.000020    0.000010 )
    unit cell:
       3.869(5)  3.869(5) 12.886(18)       
      89.93(11) 89.71(11) 89.99(10)  
      V = 192.9(4) 
    unit cell:
       3.875(4)  3.875(4) 12.85(4)       
      90.0      90.0      90.0     
      V = 192.9(6) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Run 1 Omega scan: (28.000 - 33.000,5 frames, 5.000 sec) at th=12.678, ka=-70.000,ph=90.000
PROFFITFMHKL INFO: hkl list is updated with average model information!
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
6 of 18 peaks identified as outliers and rejected
*** 3D peak analysis started - run 2 ***
Run 2 Omega scan: (28.000 - 33.000,5 frames, 5.000 sec) at th=-11.037, ka=70.000,ph=90.000
PROFFITFMHKL INFO: hkl list is updated with average model information!
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
5 of 12 peaks identified as outliers and rejected
*** 3D peak analysis started - run 3 ***
Run 3 Omega scan: (-57.000 - -52.000,5 frames, 5.000 sec) at th=-11.037, ka=134.000,ph=14.000
PROFFITFMHKL INFO: hkl list is updated with average model information!
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
3 of 14 peaks identified as outliers and rejected
Average 3D mosaicity: 1.301  0.988  2.342 - obtained from 30 reflection(s)

CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
187 peak locations are merged to 75 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 75 unindexed peaks to the CrysAlis peak table (75 with profile info)

   No constraint
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000201    0.000215    0.000086 )
      -0.061217   -0.141574   -0.029603   (  0.000216    0.000231    0.000093 )
      -0.144765    0.099426   -0.015623   (  0.000198    0.000212    0.000085 )
   M - matrix:
       0.033615   -0.000003   -0.000051   (  0.000074    0.000055    0.000019 )
      -0.000003    0.033605   -0.000012   (  0.000055    0.000082    0.000020 )
      -0.000051   -0.000012    0.003030   (  0.000019    0.000020    0.000010 )
   Constraint
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000201    0.000215    0.000086 )
      -0.061217   -0.141574   -0.029603   (  0.000216    0.000231    0.000093 )
      -0.144765    0.099426   -0.015623   (  0.000198    0.000212    0.000085 )
   M - matrix:
       0.033505    0.000000    0.000000   (  0.000066    0.000000    0.000000 )
       0.000000    0.033505    0.000000   (  0.000000    0.000066    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000018 )
UB fit with 55 obs out of 75 (total:75,skipped:0) (73.33%)
    unit cell:
       3.869(5)  3.869(5) 12.886(18)       
      89.93(11) 89.71(11) 89.99(10)  
      V = 192.9(4) 
    unit cell:
       3.875(4)  3.875(4) 12.85(4)       
      90.0      90.0      90.0     
      V = 192.9(6) 

*******************************************************************************************************
		Auto analyse stage: OVERLAP COMPUTATION (Mon May 08 19:24:09 2017)
*******************************************************************************************************


OVERLAPS COMPUTING:
scanwidth 2.00, dd: 55.0, e1: 1.30, e2: 0.99, e3: 2.34

RUN:   1
REFLECTIONS GENERATION - EVAL MODULE - FAST HKL LABELS - RECURSIVE ALGORITHM (4th ORDER)
Omega scan: (28.000 - 30.000) at th=13.235, ka=-69.938,ph=90.000
HKL LABEL INFO: 37617/1048576 (=3.6%) of labels were evaluated
HKL LABEL INFO:    89 generated reflections,   217 generated labels

RUN:   2
REFLECTIONS GENERATION - EVAL MODULE - FAST HKL LABELS - RECURSIVE ALGORITHM (4th ORDER)
Omega scan: (28.000 - 30.000) at th=-10.480, ka=70.062,ph=90.000
HKL LABEL INFO: 45749/1048576 (=4.4%) of labels were evaluated
HKL LABEL INFO:    78 generated reflections,   243 generated labels

RUN:   3
REFLECTIONS GENERATION - EVAL MODULE - FAST HKL LABELS - RECURSIVE ALGORITHM (4th ORDER)
Omega scan: (-57.000 - -55.000) at th=-10.480, ka=134.062,ph=14.000
HKL LABEL INFO: 44327/1048576 (=4.2%) of labels were evaluated
HKL LABEL INFO:    96 generated reflections,   232 generated labels
Overlapped area in percent: 0.000

Table presents overlapped area[%] (area of overlapped reflections/area of all reflections)
scanwidth:		     0.5		     1.0		     2.0
dd:
   55.0		   0.000		   0.000		   0.000
   80.0		   0.000		   0.000		   0.000
  117.9		   0.000		   0.000		   0.000
Sending EMAILOPTION_PREEXPRESULT 
CCD PAR INFO: Mode kept - Atlas 2x2 binning 1024x1024 pixels

-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: 4/m (tetra-c), Friedel couples equivalent: TRUE,absence type: P
DD: 55.00, strategy mode: Complete data (default mode), wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 0.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 10.00
e1: 1.30, e2: 0.99, e3: 2.34, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 10, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
  0.094390  0.060647 -0.043535 
 -0.061213 -0.141589 -0.029748 
 -0.144753  0.099421 -0.015808 

UM S 9.4389942E-002 6.0647095E-002 -4.3534909E-002 -6.1212629E-002 -1.4158879E-001 -2.9747769E-002 -1.4475330E-001 9.9420865E-002 -1.5808402E-002
"strategy, constraint" direct lattice  (a, b, c) = (3.869, 3.869, 12.885), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
dd: 55.00

detector rims:
for theta  12.37:(15,15) (256,14) (512,15) (768,15) (1006,18) (1009,512) (1006,1006) (768,1009) (512,1009) (256,1009) (17,1009) (11,512) 
for theta -11.27:(18,18) (256,15) (512,15) (768,15) (1009,15) (1013,512) (1009,1009) (768,1009) (512,1009) (256,1009) (20,1006) (15,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 24
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 312

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  217/218, possible completeness: 99.54%
# seeds in decision tree: 312
# kappa constr seeds in decision tree: 28
# axis seeds in decision tree: 24

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37    77.00    90.00   -21.00    91.00   112.00     ---       10.00

 1 runs, 112.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37    77.00    90.00   -17.00    78.00    95.00     ---       10.00

 1 runs, 95.00 deg

-----------------------COVERAGE: used parameters-------------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:38)
Res: 0.800, Laue group: 4/m (tetra-c), Friedel couples equivalent: TRUE, absence type: P
only completeness: FALSE, DD: 55.00, exp time: 10.00, scan width: 1.00, skip correlation: FALSE
executing mode: AUTO, plateau alg: TRUE, beam stop used: TRUE, refl radius: 5
UB factor: 1.000 mat UB:
  0.094390  0.060647 -0.043535 
 -0.061213 -0.141589 -0.029748 
 -0.144753  0.099421 -0.015808
direct lattice  (a, b, c) = (3.869, 3.869, 12.885), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
-------------------------------------------------------------------------------------

AgilentXRD COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2013 (version: 1.30)


Runs sorted by |theta|
run  stype  omega   theta     kappa    phi    sstart    send     range    axis
  1   O     0.00    12.37    77.00    90.00   -17.00    78.00    95.00     ---  

Runs after optimization:
run  stype  omega   theta     kappa    phi    sstart    send     range    axis
  1   O     0.00    12.37    77.00    90.00   -17.00    78.00    95.00     ---  


Total range before optimization: 95.00 deg, now: 95.00 deg.


TIME PREDICTION INFO:
Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp.
Avg exp time:   2.00, I/sigma target:  17.89, merged I/sigma:  26.80

-----------------------COVERAGE: used parameters-------------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:38)
Res: 0.800, Laue group: 4/m (tetra-c), Friedel couples equivalent: TRUE, absence type: P
only completeness: FALSE, DD: 55.00, exp time: 10.00, scan width: 1.00, skip correlation: FALSE
executing mode: AUTO, plateau alg: FALSE, beam stop used: TRUE, refl radius: 5
UB factor: 1.000 mat UB:
  0.094390  0.060647 -0.043535 
 -0.061213 -0.141589 -0.029748 
 -0.144753  0.099421 -0.015808
direct lattice  (a, b, c) = (3.869, 3.869, 12.885), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
-------------------------------------------------------------------------------------

AgilentXRD COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2013 (version: 1.30)


hklmax 4 4 16

completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.89 -    1.88       20       21     2.90    95.24       58
   1.85 -    1.44       21       21     3.67   100.00       77
   1.44 -    1.24       21       21     2.71   100.00       57
   1.24 -    1.14       21       21     2.52   100.00       53
   1.12 -    1.04       21       21     2.14   100.00       45
   1.04 -    0.96       21       21     2.00   100.00       42
   0.96 -    0.92       21       21     1.81   100.00       38
   0.92 -    0.88       21       21     1.57   100.00       33
   0.88 -    0.85       21       21     1.38   100.00       29
   0.85 -    0.80       29       29     1.59   100.00       46
 ---------------------------------------------------------------
  12.89 -    0.80      217      218     2.20    99.54      478

coverage table (Laue group: P1, Friedel couples are not equivalent)

   range              data     theory  redun    '%'       total
  12.89 -    1.71       78      158     1.00    49.37       78
   1.71 -    1.35       75      158     1.00    47.47       75
   1.35 -    1.20       60      158     1.00    37.97       60
   1.20 -    1.08       50      158     1.02    31.65       51
   1.08 -    1.01       44      158     1.02    27.85       45
   1.01 -    0.94       39      158     1.00    24.68       39
   0.94 -    0.90       35      158     1.00    22.15       35
   0.90 -    0.86       34      158     1.00    21.52       34
   0.86 -    0.84       29      158     1.00    18.35       29
   0.84 -    0.80       32      158     1.00    20.25       32
 ---------------------------------------------------------------
  12.89 -    0.80      476     1580     1.00    30.13      478

STRATEGY DETAILS:
theta settings: 1, abs minimum theta: 12.37, abs maximum theta: 12.37, max resolution: 0.705

-----------------------STRATEGY: used parameters----------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:39)
Res: 0.800, Laue group: 4/m (tetra-c), Friedel couples equivalent: TRUE,absence type: P
DD: 55.00, strategy mode: Coverage data, wanted redundancy: 0.00,
 wanted total time (min) 0
phi scan: FALSE,phi scan only: FALSE, kappa ranges: no constraint
Use axes: no axes,executing mode: AUTO, compl limit 100.00, cover limit 100.00, beam stop used: TRUE, refl radius: 5
scan width: 1.00, exposure time (sec): 2.00
e1: 1.30, e2: 0.99, e3: 2.34, scaled UB: FALSE
Minimal scan range 25.0, scan gap 5.0,
Several seed TRUE, #seeds: 10 , new shrink alg: TRUE
Strategy3D: TRUE, #seed: 10, combination instead of seed algorithm FALSE
Strategy4: FALSE, with multithreading: TRUE
----------------------------------------------------------------------------------


"strategy, constraint" mat UB
  0.094390  0.060647 -0.043535 
 -0.061213 -0.141589 -0.029748 
 -0.144753  0.099421 -0.015808 

UM S 9.4389942E-002 6.0647095E-002 -4.3534909E-002 -6.1212629E-002 -1.4158879E-001 -2.9747769E-002 -1.4475330E-001 9.9420865E-002 -1.5808402E-002
"strategy, constraint" direct lattice  (a, b, c) = (3.869, 3.869, 12.885), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
dd: 55.00

detector rims:
for theta  12.37:(15,15) (256,14) (512,15) (768,15) (1006,18) (1009,512) (1006,1006) (768,1009) (512,1009) (256,1009) (17,1009) (11,512) 
for theta -11.27:(18,18) (256,15) (512,15) (768,15) (1009,15) (1013,512) (1009,1009) (768,1009) (512,1009) (256,1009) (20,1006) (15,512) 

SETTING GENERATION MODULE (access):
number of settings from "axis first" algorithm: 24
number of fixed omega settings: 288
number of fixed phi settings: 0
number of appended settings: 0
number of generated settings: 312

AgilentXRD: STRATEGY3D - Fast strategy module - 2008-2013 (version: 3.0)

# accessible uniques  217/218, possible completeness: 99.54%
# accessible P1s 1571/1580, possible coverage: 99.43%
# seeds in decision tree: 312
# kappa constr seeds in decision tree: 28
# axis seeds in decision tree: 24

DECISION TREE:
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37    77.00    90.00   -21.00    91.00   112.00     ---        2.00

 1 runs, 112.00 deg

IMPROVED DECISION TREE: (runs after optimization shrink)
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37    77.00    90.00   -17.00    78.00    95.00     ---        2.00

 1 runs, 95.00 deg

------------REDUNDANCY ALG STARTED--------------

 1 runs, 95 deg
Limits: redundancy:  0.00, coverage: 100.00%
redundancy:  2.18, coverage: 29.87%

Extended run list to reach redundancy/coverage threshold
run  stype  omega   theta     kappa    phi    sstart     send  	  range   axis    exp time
  1   O     0.00    12.37    77.00    90.00   -21.00    91.00   112.00     ---        2.00
  2   O     0.00   -11.27    57.00  -180.00   -41.00    63.00   104.00     ---        2.00
  3   O     0.00   -11.27   -77.00  -120.00   -90.00    22.00   112.00     ---        2.00
  4   O     0.00   -11.27  -178.00   -30.00  -101.00   -35.00    66.00     ---        2.00
  5   O     0.00   -11.27   178.00  -180.00  -100.00   -34.00    66.00     ---        2.00
  6   O     0.00    12.37   -57.00   -30.00   -62.00    42.00   104.00     ---        2.00
  7   O     0.00    12.37   -37.00   150.00   -64.00    39.00   103.00     ---        2.00
  8   O     0.00   -11.27   -37.00  -180.00   -87.00    15.00   102.00     ---        2.00
  9   O     0.00   -11.27   -99.00   -60.00   -20.00    31.00    51.00     ---        2.00
 10   O     0.00   -11.27   102.00   -94.00   -55.00    18.00    73.00   0  0  1      2.00
 11   O     0.00    12.37   -99.00     0.00   -20.00    54.00    74.00     ---        2.00
 12   O     0.00    12.37   -77.00    90.00   -66.00    46.00   112.00     ---        2.00

12 runs, 1079 deg
redundancy: 24.48, coverage: 99.43%

------------REDUNDANCY ALG ENDED--------------


TIME PREDICTION INFO:
Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp.
Avg exp time:   2.00, I/sigma target:  17.52, merged I/sigma:  87.37

-----------------------COVERAGE: used parameters-------------------------------------
CrysAlis Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:38)
Res: 0.800, Laue group: 4/m (tetra-c), Friedel couples equivalent: TRUE, absence type: P
only completeness: FALSE, DD: 55.00, exp time: 2.00, scan width: 1.00, skip correlation: FALSE
executing mode: AUTO, plateau alg: FALSE, beam stop used: TRUE, refl radius: 5
UB factor: 1.000 mat UB:
  0.094390  0.060647 -0.043535 
 -0.061213 -0.141589 -0.029748 
 -0.144753  0.099421 -0.015808
direct lattice  (a, b, c) = (3.869, 3.869, 12.885), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
-------------------------------------------------------------------------------------

AgilentXRD COVERAGE - STATISTICS MODULE (coverage, completeness, redundancy) - 2005-2013 (version: 1.30)


hklmax 4 4 16

completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.89 -    1.88       20       21    32.50    95.24      650
   1.85 -    1.44       21       21    38.62   100.00      811
   1.44 -    1.24       21       21    31.38   100.00      659
   1.24 -    1.14       21       21    28.81   100.00      605
   1.12 -    1.04       21       21    25.67   100.00      539
   1.04 -    0.96       21       21    22.24   100.00      467
   0.96 -    0.92       21       21    18.52   100.00      389
   0.92 -    0.88       21       21    18.62   100.00      391
   0.88 -    0.85       21       21    16.24   100.00      341
   0.85 -    0.80       29       29    16.41   100.00      476
 ---------------------------------------------------------------
  12.89 -    0.80      217      218    24.55    99.54     5328

coverage table (Laue group: P1, Friedel couples are not equivalent)

   range              data     theory  redun    '%'       total
  12.89 -    1.71      156      158     5.58    98.73      871
   1.71 -    1.35      158      158     5.23   100.00      827
   1.35 -    1.20      158      158     4.16   100.00      657
   1.20 -    1.08      158      158     3.72   100.00      588
   1.08 -    1.01      156      158     3.44    98.73      537
   1.01 -    0.94      157      158     2.65    99.37      416
   0.94 -    0.90      158      158     2.53   100.00      400
   0.90 -    0.86      158      158     2.25   100.00      356
   0.86 -    0.84      156      158     2.19    98.73      341
   0.84 -    0.80      156      158     2.15    98.73      335
 ---------------------------------------------------------------
  12.89 -    0.80     1571     1580     3.39    99.43     5328

TIME PREDICTION INFO:
Time prediction based on reflections generated by planned run list and intensity analysis done in pre-exp.
Avg exp time:   2.00, I/sigma target:  17.52, merged I/sigma:  87.37

STRATEGY DETAILS:
theta settings: 2, abs minimum theta: 11.27, abs maximum theta: 12.37, max resolution: 0.705
DELETE INFO: Deleting strattmp files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\pre_CaKFe4As4_S7*.strattmp)
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 11 tetragonal P

	73.333 %(55/75)

       3.869(5)  3.869(5) 12.886(18)       
      89.93(11) 89.71(11) 89.99(10)  
      V = 192.9(4) 

INTENSITY STATISTICS (FULLS) 0.80A

  N=56 min=0.80A max=3.87A
  I/sig=32.74 obs=71.4% I/sigo=45.61
  time for I/sig=15.00= 1.1

MOSAICITY

 avg mosaicity=1.15 (deg) #partials used=202
------------------------------------------------------------
AUTO INFO: Finished at Mon May 08 19:26:13 2017
Sending EMAILOPTION_PREEXPRESULT 
