Your current setup file is: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.par
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.par
WINDOWS INFORMATION: (38.43 (release 21-03-2016))
System version:Windows8, (Build 9200)
Screen resolution:1920x1080; Fonts: 120; Color: 32 bits
Switching to new KM4 collision model (Atlas (SuperNova, Dual, Cu at zero,Mo active, extended big cabinet), rail: Extended,1.1.20.)...
Collision model: SuperNova (Dual, Cu at zero), CCS camera Atlas, Large cabinet extended access, Extended rail, Beamstop gemini Mo
CAMCCS CCD INTERFACE
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a_peakhunt"
No constraint
UB - matrix:
-0.007439 0.076674 -0.034798 ( 0.000009 0.000009 0.000009 )
-0.083383 -0.011775 -0.008049 ( 0.000007 0.000007 0.000007 )
-0.012196 0.033603 0.076835 ( 0.000008 0.000008 0.000008 )
M - matrix:
0.007157 0.000002 -0.000007 ( 0.000001 0.000001 0.000001 )
0.000002 0.007147 0.000009 ( 0.000001 0.000002 0.000001 )
-0.000007 0.000009 0.007179 ( 0.000001 0.000001 0.000001 )
Constraint
UB - matrix:
-0.007439 0.076674 -0.034798 ( 0.000009 0.000009 0.000009 )
-0.083383 -0.011775 -0.008049 ( 0.000007 0.000007 0.000007 )
-0.012196 0.033603 0.076835 ( 0.000008 0.000008 0.000008 )
M - matrix:
0.007159 0.000000 0.000000 ( 0.000000 0.000000 0.000000 )
0.000000 0.007159 0.000000 ( 0.000000 0.000000 0.000000 )
0.000000 0.000000 0.007159 ( 0.000000 0.000000 0.000000 )
UB fit with 4037 obs out of 4381 (total:4381,skipped:0) (92.15%)
unit cell:
8.3844(7) 8.3903(9) 8.3712(8)
90.069(8) 89.943(8) 90.013(8)
V = 588.89(10)
unit cell:
8.3820(3) 8.3820(3) 8.3820(3)
90.0 90.0 90.0
V = 588.89(3)
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= -30.93 ka= -77.13 ph= -120.00
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= -30.93 ka= -77.13 ph= -150.00
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.66 ka= -57.13 ph= -60.00
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.66 ka= 56.87 ph= 90.00
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.66 ka= 76.87 ph= 150.00
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.66 ka= 56.87 ph= 0.00
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.66 ka= -57.13 ph= -150.00
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.66 ka= -57.13 ph= 120.00
PH S info: 8797 peaks in the peak location table
8797 peak locations are merged to 4244 profiles (Parameters: ofix = 2.00, otan(th) = 0.00)
We have put 4244 unindexed peaks to the CrysAlis peak table (4244 with profile info)
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2015 (version: 1.5)
UM TTT INFO: random number seed 1530806608!
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 TTTSOLUTION 1: 1 446(sub) 3913(all), cF( 1,12) 8.36 8.38 8.37 89.97 89.97 90.07 pr: 146.48, r: 585.92
UM TTTSOLUTION 2: 2 427(sub) 3665(all), tI(15, 7) 8.37 8.37 16.72 89.96 89.98 90.03 pr: 585.87, r: 1171.75
UM TTTSOLUTION 3: 3 411(sub) 3510(all), mC(39, 2) 18.70 8.37 11.83 90.02 108.37 89.94 pr: 878.40, r: 1756.80
UM TTTSOLUTION 4: 4 400(sub) 3385(all), tI(15, 7) 5.91 5.92 25.11 90.02 89.97 90.07 pr: 439.30, r: 878.60
UM TTTSOLUTION 5: 5 401(sub) 2915(all), hR( 9, 8) 5.92 5.92 28.98 90.02 90.09 120.04 pr: 292.79, r: 878.37
Peak table: 500(sub) 4244(all)
Best cell: 446 indexed, Niggli cF( 1,12): 8.36 8.38 8.37 89.97 89.97 90.07 prim: 146.48, red: 585.92
UM TTTSOLUTION 1: 6 446(sub) 3913(all), cF( 1,12) 8.36 8.38 8.37 89.97 89.97 90.07 pr: 146.48, r: 585.92
UM TTTSOLUTION 2: 7 413(sub) 3705(all), tI(18, 7) 13.23 13.22 8.37 89.94 89.96 89.98 pr: 732.26, r: 1464.51
UM TTTSOLUTION 3: 8 427(sub) 3665(all), tI(15, 7) 8.37 8.37 16.72 89.96 89.98 90.03 pr: 585.87, r: 1171.75
UM TTTSOLUTION 4: 9 411(sub) 3510(all), mC(39, 2) 18.70 8.37 11.83 90.02 108.37 89.94 pr: 878.40, r: 1756.80
UM TTTSOLUTION 5: 10 405(sub) 3478(all), mC(39, 2) 18.70 8.37 13.23 90.06 98.17 89.94 pr: 1024.97, r: 2049.95
UM TTTSOLUTION 6: 11 400(sub) 3385(all), tI(15, 7) 5.91 5.92 25.11 90.02 89.97 90.07 pr: 439.30, r: 878.60
UM TTTSOLUTION 7: 12 401(sub) 2915(all), hR( 9, 8) 5.92 5.92 28.98 90.02 90.09 120.04 pr: 292.79, r: 878.37
Peak table: 500(sub) 4244(all)
Best cell: 446 indexed, Niggli cF( 1,12): 8.36 8.38 8.37 89.97 89.97 90.07 prim: 146.48, red: 585.92
UM TTTSOLUTION 1: 13 446(sub) 3913(all), cF( 1,12) 8.36 8.38 8.37 89.97 89.97 90.07 pr: 146.48, r: 585.92
UM TTTSOLUTION 2: 14 413(sub) 3705(all), tI(18, 7) 13.23 13.22 8.37 89.94 89.96 89.98 pr: 732.26, r: 1464.51
UM TTTSOLUTION 3: 15 427(sub) 3665(all), tI(15, 7) 8.37 8.37 16.72 89.96 89.98 90.03 pr: 585.87, r: 1171.75
UM TTTSOLUTION 4: 16 411(sub) 3510(all), mC(39, 2) 18.70 8.37 11.83 90.02 108.37 89.94 pr: 878.40, r: 1756.80
UM TTTSOLUTION 5: 17 405(sub) 3478(all), mC(39, 2) 18.70 8.37 13.23 90.06 98.17 89.94 pr: 1024.97, r: 2049.95
UM TTTSOLUTION 6: 18 400(sub) 3385(all), tI(15, 7) 5.91 5.92 25.11 90.02 89.97 90.07 pr: 439.30, r: 878.60
UM TTTSOLUTION 7: 19 401(sub) 2915(all), hR( 9, 8) 5.92 5.92 28.98 90.02 90.09 120.04 pr: 292.79, r: 878.37
Peak table: 500(sub) 4244(all)
Best cell: 446 indexed, Niggli cF( 1,12): 8.36 8.38 8.37 89.97 89.97 90.07 prim: 146.48, red: 585.92
UM TTTSOLUTION 1: 20 446(sub) 3913(all), cF( 1,12) 8.36 8.38 8.37 89.97 89.97 90.07 pr: 146.48, r: 585.92
UM TTTSOLUTION 2: 21 413(sub) 3705(all), tI(18, 7) 13.23 13.22 8.37 89.94 89.96 89.98 pr: 732.26, r: 1464.51
UM TTTSOLUTION 3: 22 427(sub) 3665(all), tI(15, 7) 8.37 8.37 16.72 89.96 89.98 90.03 pr: 585.87, r: 1171.75
UM TTTSOLUTION 4: 23 411(sub) 3510(all), mC(39, 2) 18.70 8.37 11.83 90.02 108.37 89.94 pr: 878.40, r: 1756.80
UM TTTSOLUTION 5: 24 405(sub) 3478(all), mC(39, 2) 18.70 8.37 13.23 90.06 98.17 89.94 pr: 1024.97, r: 2049.95
UM TTTSOLUTION 6: 25 400(sub) 3385(all), tI(15, 7) 5.91 5.92 25.11 90.02 89.97 90.07 pr: 439.30, r: 878.60
UM TTTSOLUTION 7: 26 401(sub) 2915(all), hR( 9, 8) 5.92 5.92 28.98 90.02 90.09 120.04 pr: 292.79, r: 878.37
Peak table: 500(sub) 4244(all)
Best cell: 446 indexed, Niggli cF( 1,12): 8.36 8.38 8.37 89.97 89.97 90.07 prim: 146.48, red: 585.92
Make subset: 0.00011
Make T-vectors: 0.08871
Make unit cell: 0.21613
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 4070 obs out of 4244 (total:4244,skipped:0) (95.90%)
UB - matrix:
0.119159 0.153673 0.104193 ( 0.000020 0.000024 0.000020 )
0.079803 -0.023596 -0.087269 ( 0.000013 0.000016 0.000014 )
-0.031200 0.067271 -0.055460 ( 0.000015 0.000018 0.000015 )
M - matrix:
0.021541 0.014330 0.007182 ( 0.000005 0.000005 0.000004 )
0.014330 0.028697 0.014340 ( 0.000005 0.000008 0.000005 )
0.007182 0.014340 0.021548 ( 0.000004 0.000005 0.000005 )
unit cell:
5.9138(8) 5.9127(11) 5.9145(9)
119.941(18) 90.084(12) 119.914(17)
V = 146.45(3)
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 4070 obs out of 4244 (total:4244,skipped:0) (95.90%)
UB - matrix:
0.119159 0.153673 0.104193 ( 0.000020 0.000024 0.000020 )
0.079803 -0.023596 -0.087269 ( 0.000013 0.000016 0.000014 )
-0.031200 0.067271 -0.055460 ( 0.000015 0.000018 0.000015 )
M - matrix:
0.021541 0.014330 0.007182 ( 0.000005 0.000005 0.000004 )
0.014330 0.028697 0.014340 ( 0.000005 0.000008 0.000005 )
0.007182 0.014340 0.021548 ( 0.000004 0.000005 0.000005 )
unit cell:
5.9138(8) 5.9127(11) 5.9145(9)
119.941(18) 90.084(12) 119.914(17)
V = 146.45(3)
No constraint
UB - matrix:
-0.007490 -0.076818 0.034837 ( 0.000009 0.000009 0.000009 )
-0.083534 0.011801 0.008059 ( 0.000007 0.000007 0.000007 )
-0.012145 -0.033635 -0.076972 ( 0.000008 0.000008 0.000008 )
M - matrix:
0.007181 -0.000002 0.000001 ( 0.000001 0.000001 0.000001 )
-0.000002 0.007172 0.000008 ( 0.000001 0.000002 0.000001 )
0.000001 0.000008 0.007203 ( 0.000001 0.000001 0.000001 )
Constraint
UB - matrix:
-0.007490 -0.076818 0.034837 ( 0.000009 0.000009 0.000009 )
-0.083534 0.011801 0.008059 ( 0.000007 0.000007 0.000007 )
-0.012145 -0.033635 -0.076972 ( 0.000008 0.000008 0.000008 )
M - matrix:
0.007182 0.000000 0.000000 ( 0.000000 0.000000 0.000000 )
0.000000 0.007182 0.000000 ( 0.000000 0.000000 0.000000 )
0.000000 0.000000 0.007182 ( 0.000000 0.000000 0.000000 )
UB fit with 3918 obs out of 4244 (total:4244,skipped:0) (92.32%)
unit cell:
8.3700(7) 8.3757(9) 8.3573(8)
90.063(8) 90.006(7) 89.985(8)
V = 585.88(10)
unit cell:
8.3677(2) 8.3677(2) 8.3677(2)
90.0 90.0 90.0
V = 585.88(3)
um TTT end at 0.620492 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2015 (version: 1.5)
UM TTT INFO: random number seed 1530806614!
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 TTTSOLUTION 1: 1 428(sub) 3914(all), cF( 1,12) 8.35 8.38 8.36 90.01 89.98 90.09 pr: 146.31, r: 585.25
UM TTTSOLUTION 2: 2 411(sub) 3806(all), hP(12, 9) 5.92 5.92 14.48 90.04 89.95 119.97 pr: 439.28, r: 439.28
UM TTTSOLUTION 3: 3 387(sub) 3787(all), aP(44, 0) 10.24 10.25 11.83 106.75 90.04 99.43 pr: 1171.65, r: 1171.65
UM TTTSOLUTION 4: 4 395(sub) 3729(all), oP(32, 3) 5.92 10.25 14.48 90.02 90.09 90.10 pr: 878.74, r: 878.74
UM TTTSOLUTION 5: 5 383(sub) 3696(all), hP(12, 9) 10.25 10.25 14.48 90.03 89.96 119.96 pr: 1317.90, r: 1317.90
UM TTTSOLUTION 6: 6 384(sub) 3506(all), mI(27, 2) 17.74 5.92 14.50 90.20 105.88 90.03 pr: 732.56, r: 1465.11
UM TTTSOLUTION 7: 7 380(sub) 3458(all), tI(15, 7) 8.36 8.36 16.76 89.97 89.92 90.12 pr: 585.83, r: 1171.65
Peak table: 500(sub) 4244(all)
Best cell: 428 indexed, Niggli cF( 1,12): 8.35 8.38 8.36 90.01 89.98 90.09 prim: 146.31, red: 585.25
UM TTTSOLUTION 1: 8 428(sub) 3914(all), cF( 1,12) 8.35 8.38 8.36 90.01 89.98 90.09 pr: 146.31, r: 585.25
UM TTTSOLUTION 2: 9 411(sub) 3806(all), hP(12, 9) 5.92 5.92 14.48 90.04 89.95 119.97 pr: 439.28, r: 439.28
UM TTTSOLUTION 3: 10 387(sub) 3787(all), aP(44, 0) 10.24 10.25 11.83 106.75 90.04 99.43 pr: 1171.65, r: 1171.65
UM TTTSOLUTION 4: 11 395(sub) 3729(all), oP(32, 3) 5.92 10.25 14.48 90.02 90.09 90.10 pr: 878.74, r: 878.74
UM TTTSOLUTION 5: 12 383(sub) 3696(all), hP(12, 9) 10.25 10.25 14.48 90.03 89.96 119.96 pr: 1317.90, r: 1317.90
UM TTTSOLUTION 6: 13 384(sub) 3506(all), mI(27, 2) 17.74 5.92 14.50 90.20 105.88 90.03 pr: 732.56, r: 1465.11
UM TTTSOLUTION 7: 14 380(sub) 3458(all), tI(15, 7) 8.36 8.36 16.76 89.97 89.92 90.12 pr: 585.83, r: 1171.65
Peak table: 500(sub) 4244(all)
Best cell: 428 indexed, Niggli cF( 1,12): 8.35 8.38 8.36 90.01 89.98 90.09 prim: 146.31, red: 585.25
UM TTTSOLUTION 1: 15 428(sub) 3914(all), cF( 1,12) 8.35 8.38 8.36 90.01 89.98 90.09 pr: 146.31, r: 585.25
UM TTTSOLUTION 2: 16 411(sub) 3806(all), hP(12, 9) 5.92 5.92 14.48 90.04 89.95 119.97 pr: 439.28, r: 439.28
UM TTTSOLUTION 3: 17 387(sub) 3787(all), aP(44, 0) 10.24 10.25 11.83 106.75 90.04 99.43 pr: 1171.65, r: 1171.65
UM TTTSOLUTION 4: 18 395(sub) 3729(all), oP(32, 3) 5.92 10.25 14.48 90.02 90.09 90.10 pr: 878.74, r: 878.74
UM TTTSOLUTION 5: 19 383(sub) 3696(all), hP(12, 9) 10.25 10.25 14.48 90.03 89.96 119.96 pr: 1317.90, r: 1317.90
UM TTTSOLUTION 6: 20 384(sub) 3506(all), mI(27, 2) 17.74 5.92 14.50 90.20 105.88 90.03 pr: 732.56, r: 1465.11
UM TTTSOLUTION 7: 21 380(sub) 3458(all), tI(15, 7) 8.36 8.36 16.76 89.97 89.92 90.12 pr: 585.83, r: 1171.65
Peak table: 500(sub) 4244(all)
Best cell: 428 indexed, Niggli cF( 1,12): 8.35 8.38 8.36 90.01 89.98 90.09 prim: 146.31, red: 585.25
UM TTTSOLUTION 1: 22 428(sub) 3914(all), cF( 1,12) 8.35 8.38 8.36 90.01 89.98 90.09 pr: 146.31, r: 585.25
UM TTTSOLUTION 2: 23 411(sub) 3806(all), hP(12, 9) 5.92 5.92 14.48 90.04 89.95 119.97 pr: 439.28, r: 439.28
UM TTTSOLUTION 3: 24 387(sub) 3787(all), aP(44, 0) 10.24 10.25 11.83 106.75 90.04 99.43 pr: 1171.65, r: 1171.65
UM TTTSOLUTION 4: 25 395(sub) 3729(all), oP(32, 3) 5.92 10.25 14.48 90.02 90.09 90.10 pr: 878.74, r: 878.74
UM TTTSOLUTION 5: 26 383(sub) 3696(all), hP(12, 9) 10.25 10.25 14.48 90.03 89.96 119.96 pr: 1317.90, r: 1317.90
UM TTTSOLUTION 6: 27 384(sub) 3506(all), mI(27, 2) 17.74 5.92 14.50 90.20 105.88 90.03 pr: 732.56, r: 1465.11
UM TTTSOLUTION 7: 28 380(sub) 3458(all), tI(15, 7) 8.36 8.36 16.76 89.97 89.92 90.12 pr: 585.83, r: 1171.65
Peak table: 500(sub) 4244(all)
Best cell: 428 indexed, Niggli cF( 1,12): 8.35 8.38 8.36 90.01 89.98 90.09 prim: 146.31, red: 585.25
Make subset: 0.00009
Make T-vectors: 0.09372
Make unit cell: 0.22083
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 4072 obs out of 4244 (total:4244,skipped:0) (95.95%)
UB - matrix:
0.119162 0.153671 0.104198 ( 0.000020 0.000024 0.000020 )
0.079806 -0.023598 -0.087273 ( 0.000013 0.000016 0.000014 )
-0.031199 0.067275 -0.055465 ( 0.000015 0.000019 0.000016 )
M - matrix:
0.021542 0.014330 0.007182 ( 0.000005 0.000005 0.000004 )
0.014330 0.028698 0.014340 ( 0.000005 0.000008 0.000005 )
0.007182 0.014340 0.021550 ( 0.000004 0.000005 0.000005 )
unit cell:
5.9136(8) 5.9125(11) 5.9141(9)
119.939(18) 90.086(12) 119.912(17)
V = 146.43(3)
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 4072 obs out of 4244 (total:4244,skipped:0) (95.95%)
UB - matrix:
0.119162 0.153671 0.104198 ( 0.000020 0.000024 0.000020 )
0.079806 -0.023598 -0.087273 ( 0.000013 0.000016 0.000014 )
-0.031199 0.067275 -0.055465 ( 0.000015 0.000019 0.000016 )
M - matrix:
0.021542 0.014330 0.007182 ( 0.000005 0.000005 0.000004 )
0.014330 0.028698 0.014340 ( 0.000005 0.000008 0.000005 )
0.007182 0.014340 0.021550 ( 0.000004 0.000005 0.000005 )
unit cell:
5.9136(8) 5.9125(11) 5.9141(9)
119.939(18) 90.086(12) 119.912(17)
V = 146.43(3)
No constraint
UB - matrix:
-0.007490 -0.076819 0.034838 ( 0.000009 0.000009 0.000009 )
-0.083534 0.011801 0.008059 ( 0.000007 0.000007 0.000007 )
-0.012145 -0.033635 -0.076971 ( 0.000008 0.000008 0.000008 )
M - matrix:
0.007182 -0.000002 0.000001 ( 0.000001 0.000001 0.000001 )
-0.000002 0.007172 0.000008 ( 0.000001 0.000002 0.000001 )
0.000001 0.000008 0.007203 ( 0.000001 0.000001 0.000001 )
Constraint
UB - matrix:
-0.007490 -0.076819 0.034838 ( 0.000009 0.000009 0.000009 )
-0.083534 0.011801 0.008059 ( 0.000007 0.000007 0.000007 )
-0.012145 -0.033635 -0.076971 ( 0.000008 0.000008 0.000008 )
M - matrix:
0.007182 0.000000 0.000000 ( 0.000000 0.000000 0.000000 )
0.000000 0.007182 0.000000 ( 0.000000 0.000000 0.000000 )
0.000000 0.000000 0.007182 ( 0.000000 0.000000 0.000000 )
UB fit with 3918 obs out of 4244 (total:4244,skipped:0) (92.32%)
unit cell:
8.3699(7) 8.3757(9) 8.3573(8)
90.062(8) 90.006(7) 89.985(8)
V = 585.88(10)
unit cell:
8.3676(2) 8.3676(2) 8.3676(2)
90.0 90.0 90.0
V = 585.88(3)
um TTT end at 0.629266 seconds
um rr
No constraint
UB - matrix:
-0.034837 -0.084308 0.069322 ( 0.000010 0.000014 0.000014 )
-0.008059 -0.071751 -0.095345 ( 0.000009 0.000013 0.000012 )
0.076971 -0.045781 0.021492 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007203 -0.000009 0.000008 ( 0.000001 0.000002 0.000001 )
-0.000009 0.014352 0.000013 ( 0.000002 0.000003 0.000002 )
0.000008 0.000013 0.014358 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034837 -0.084308 0.069322 ( 0.000010 0.000014 0.000014 )
-0.008059 -0.071751 -0.095345 ( 0.000009 0.000013 0.000012 )
0.076971 -0.045781 0.021492 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007187 0.000000 -0.000001 ( 0.000001 0.000000 0.000001 )
0.000000 0.014357 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000001 0.000000 0.014363 ( 0.000001 0.000000 0.000002 )
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
unit cell:
8.3574(8) 5.9207(6) 5.9194(6)
90.051(9) 90.043(8) 89.952(9)
V = 292.90(5)
unit cell:
8.3647(7) 5.9182(5) 5.9168(5)
90.0 89.992(7) 90.0
V = 292.90(4)
No constraint
UB - matrix:
-0.034835 -0.084306 0.069323 ( 0.000010 0.000014 0.000014 )
-0.008058 -0.071749 -0.095346 ( 0.000008 0.000012 0.000012 )
0.076969 -0.045780 0.021492 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007203 -0.000009 0.000008 ( 0.000001 0.000002 0.000001 )
-0.000009 0.014351 0.000013 ( 0.000002 0.000003 0.000002 )
0.000008 0.000013 0.014358 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034835 -0.084306 0.069323 ( 0.000010 0.000014 0.000014 )
-0.008058 -0.071749 -0.095346 ( 0.000008 0.000012 0.000012 )
0.076969 -0.045780 0.021492 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007186 0.000000 -0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014356 0.000000 ( 0.000000 0.000002 0.000000 )
-0.000002 0.000000 0.014363 ( 0.000001 0.000000 0.000002 )
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
unit cell:
8.3577(8) 5.9209(6) 5.9194(6)
90.051(9) 90.043(8) 89.951(9)
V = 292.92(5)
unit cell:
8.3649(7) 5.9183(5) 5.9169(5)
90.0 89.992(7) 90.0
V = 292.92(4)
No constraint
UB - matrix:
-0.034835 -0.084306 0.069323 ( 0.000010 0.000014 0.000014 )
-0.008058 -0.071749 -0.095346 ( 0.000008 0.000012 0.000012 )
0.076969 -0.045780 0.021492 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007203 -0.000009 0.000008 ( 0.000001 0.000002 0.000001 )
-0.000009 0.014351 0.000013 ( 0.000002 0.000003 0.000002 )
0.000008 0.000013 0.014358 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034835 -0.084306 0.069323 ( 0.000010 0.000014 0.000014 )
-0.008058 -0.071749 -0.095346 ( 0.000008 0.000012 0.000012 )
0.076969 -0.045780 0.021492 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007186 0.000000 -0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014356 0.000000 ( 0.000000 0.000002 0.000000 )
-0.000002 0.000000 0.014363 ( 0.000001 0.000000 0.000002 )
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
unit cell:
8.3577(8) 5.9209(6) 5.9194(6)
90.051(9) 90.043(8) 89.951(9)
V = 292.92(5)
unit cell:
8.3649(7) 5.9183(5) 5.9169(5)
90.0 89.992(7) 90.0
V = 292.92(4)
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
UB - matrix:
-0.034835 -0.084306 0.069323 ( 0.000010 0.000014 0.000014 )
-0.008058 -0.071749 -0.095346 ( 0.000008 0.000012 0.000012 )
0.076969 -0.045780 0.021492 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007203 -0.000009 0.000008 ( 0.000001 0.000002 0.000001 )
-0.000009 0.014351 0.000013 ( 0.000002 0.000003 0.000002 )
0.000008 0.000013 0.014358 ( 0.000001 0.000002 0.000003 )
unit cell:
8.3577(8) 5.9209(6) 5.9194(6)
90.051(9) 90.043(8) 89.951(9)
V = 292.92(5)
No constraint
UB - matrix:
-0.034835 -0.084306 0.069323 ( 0.000010 0.000014 0.000014 )
-0.008058 -0.071749 -0.095346 ( 0.000008 0.000012 0.000012 )
0.076969 -0.045780 0.021492 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007203 -0.000009 0.000008 ( 0.000001 0.000002 0.000001 )
-0.000009 0.014351 0.000013 ( 0.000002 0.000003 0.000002 )
0.000008 0.000013 0.014358 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034835 -0.084306 0.069323 ( 0.000010 0.000014 0.000014 )
-0.008058 -0.071749 -0.095346 ( 0.000008 0.000012 0.000012 )
0.076969 -0.045780 0.021492 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007186 0.000000 -0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014356 0.000000 ( 0.000000 0.000002 0.000000 )
-0.000002 0.000000 0.014363 ( 0.000001 0.000000 0.000002 )
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
unit cell:
8.3577(8) 5.9209(6) 5.9194(6)
90.051(9) 90.043(8) 89.951(9)
V = 292.92(5)
unit cell:
8.3649(7) 5.9183(5) 5.9169(5)
90.0 89.992(7) 90.0
V = 292.92(4)
OTKP changes: 213 2 4 7
Cycle 1 - Res: 0.023597, da=0.020372, sx=0.002612, sy=0.003626, h=0.005460, k=0.007435, l=0.006060, LM=0.000000
Cycle 2 - Res: 0.023281, da=0.020100, sx=0.002605, sy=0.003500, h=0.005446, k=0.007270, l=0.006036, LM=0.000000
Cycle 3 - Res: 0.023281, da=0.020100, sx=0.002604, sy=0.003500, h=0.005446, k=0.007270, l=0.006036, LM=0.000000
Cycle 4 - Res: 0.023281, da=0.020100, sx=0.002604, sy=0.003500, h=0.005446, k=0.007270, l=0.006036, LM=0.000000
Model change (all parameters):
Omega Offset 0.055010 0.036853 -0.0181566 6.26396e-007 1
Kappa Offset -0.132400 -0.132400 0 0 0
Phi Offset 0.000000 0.000000 0 0 0
Alpha Value 50.021780 50.021780 0 0 0
Beta Value -0.006110 -0.006110 0 0 0
Theta Offset -0.139900 -0.117449 0.0224515 1.33518e-006 1
Det. D. Scale 52.971310 53.041567 0.0702569 8.74513e-007 1
Det. Offset X 1027.945130 1028.880663 0.935533 2.94557e-005 1
Det. Offset Y 1024.612810 1024.894558 0.281748 3.01708e-005 1
Det. Rot. X 0.751050 0.706355 -0.0446952 6.23003e-007 1
Det. Rot. Y 0.039250 0.030213 -0.00903723 1.25958e-006 1
Det. Rot. Z 0.000000 0.000000 0 0 0
Det. Pixel D 1.000000 1.000000 0 0 0
Det. Pixel X 1.000000 1.000000 0 0 0
Det. Pixel Y 1.000000 1.000000 0 0 0
Det. Alpha 90.000000 90.000000 0 0 0
Det. Beta 90.000000 90.000000 0 0 0
Det. Gamma 90.000000 90.000000 0 0 0
Beam. Rot. Y 0.040310 0.072431 0.0321212 6.66173e-007 1
Beam. Rot. Z 0.000000 0.000000 0 0 0
Cryst. Rot. X 64.854740 64.874094 0.0193543 1.30816e-006 1
Cryst. Rot. Y 65.083469 65.036820 -0.0466486 5.55646e-007 1
Cryst. Rot. Z 166.975606 166.979429 0.00382224 1.32496e-006 1
Rec. latt. a* 0.119650 0.119530 -0.000120178 1.30385e-009 1
Rec. latt. b* 0.168894 0.168792 -0.00010158 1.88131e-009 1
Rec. latt. c* 0.168936 0.168824 -0.000112079 1.94519e-009 1
Rec. latt. al* 89.949248 89.966075 0.0168273 7.46842e-007 1
Rec. latt. be* 89.956886 89.943795 -0.0130903 7.17456e-007 1
Rec. latt. ga* 90.048899 89.998260 -0.0506395 7.61803e-007 1
Cryst. Dance X 0.000000 0.000000 0 0 0
Cryst. Dance Y 0.000000 0.000000 0 0 0
Cryst. Dance Z 0.000000 0.000000 0 0 0
No constraint
UB - matrix:
-0.034824 -0.084301 0.069233 ( 0.000010 0.000015 0.000014 )
-0.008044 -0.071692 -0.095323 ( 0.000009 0.000013 0.000012 )
0.076908 -0.045718 0.021512 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007192 -0.000004 0.000010 ( 0.000001 0.000002 0.000001 )
-0.000004 0.014336 0.000014 ( 0.000002 0.000003 0.000002 )
0.000010 0.000014 0.014342 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034824 -0.084301 0.069233 ( 0.000010 0.000015 0.000014 )
-0.008044 -0.071692 -0.095323 ( 0.000009 0.000013 0.000012 )
0.076908 -0.045718 0.021512 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007176 0.000000 0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014343 0.000000 ( 0.000000 0.000002 0.000000 )
0.000002 0.000000 0.014348 ( 0.000001 0.000000 0.000002 )
UB fit with 4000 obs out of 4244 (total:4244,skipped:0) (94.25%)
unit cell:
8.3637(8) 5.9239(6) 5.9227(6)
90.056(9) 90.058(8) 89.979(9)
V = 293.45(5)
unit cell:
8.3711(7) 5.9212(5) 5.9202(5)
90.0 90.010(7) 90.0
V = 293.45(4)
No constraint
UB - matrix:
-0.034822 -0.084302 0.069232 ( 0.000010 0.000014 0.000014 )
-0.008043 -0.071693 -0.095323 ( 0.000008 0.000012 0.000012 )
0.076909 -0.045717 0.021510 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007192 -0.000004 0.000010 ( 0.000001 0.000002 0.000001 )
-0.000004 0.014337 0.000014 ( 0.000002 0.000003 0.000002 )
0.000010 0.000014 0.014342 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034822 -0.084302 0.069232 ( 0.000010 0.000014 0.000014 )
-0.008043 -0.071693 -0.095323 ( 0.000008 0.000012 0.000012 )
0.076909 -0.045717 0.021510 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007177 0.000000 0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014343 0.000000 ( 0.000000 0.000002 0.000000 )
0.000002 0.000000 0.014348 ( 0.000001 0.000000 0.000002 )
UB fit with 4000 obs out of 4244 (total:4244,skipped:0) (94.25%)
unit cell:
8.3636(8) 5.9239(6) 5.9227(6)
90.057(9) 90.058(8) 89.978(8)
V = 293.44(5)
unit cell:
8.3710(7) 5.9212(5) 5.9203(5)
90.0 90.011(7) 90.0
V = 293.44(4)
No constraint
UB - matrix:
-0.034835 -0.084306 0.069323 ( 0.000010 0.000014 0.000014 )
-0.008058 -0.071749 -0.095346 ( 0.000008 0.000012 0.000012 )
0.076969 -0.045780 0.021492 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007203 -0.000009 0.000008 ( 0.000001 0.000002 0.000001 )
-0.000009 0.014351 0.000013 ( 0.000002 0.000003 0.000002 )
0.000008 0.000013 0.014358 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034835 -0.084306 0.069323 ( 0.000010 0.000014 0.000014 )
-0.008058 -0.071749 -0.095346 ( 0.000008 0.000012 0.000012 )
0.076969 -0.045780 0.021492 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007186 0.000000 -0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014356 0.000000 ( 0.000000 0.000002 0.000000 )
-0.000002 0.000000 0.014363 ( 0.000001 0.000000 0.000002 )
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
unit cell:
8.3577(8) 5.9209(6) 5.9194(6)
90.051(9) 90.043(8) 89.951(9)
V = 292.92(5)
unit cell:
8.3649(7) 5.9183(5) 5.9169(5)
90.0 89.992(7) 90.0
V = 292.92(4)
Cycle 1 - Res: 0.023597, da=0.020372, sx=0.002612, sy=0.003626, h=0.005460, k=0.007435, l=0.006060, LM=0.000000
Cycle 2 - Res: 0.023278, da=0.020096, sx=0.002607, sy=0.003501, h=0.005448, k=0.007270, l=0.006035, LM=0.000000
Cycle 3 - Res: 0.023278, da=0.020096, sx=0.002607, sy=0.003501, h=0.005448, k=0.007270, l=0.006035, LM=0.000000
Cycle 4 - Res: 0.023278, da=0.020096, sx=0.002607, sy=0.003501, h=0.005448, k=0.007270, l=0.006035, LM=0.000000
Model change (all parameters):
Omega Offset 0.055010 0.034288 -0.020722 6.07234e-007 1
Kappa Offset -0.132400 -0.132400 0 0 0
Phi Offset 0.000000 0.000000 0 0 0
Alpha Value 50.021780 50.021780 0 0 0
Beta Value -0.006110 -0.006110 0 0 0
Theta Offset -0.139900 -0.139900 0 0 0
Det. D. Scale 52.971310 53.041470 0.0701602 8.74338e-007 1
Det. Offset X 1027.945130 1028.401229 0.456099 7.40426e-006 1
Det. Offset Y 1024.612810 1024.890402 0.277592 3.01623e-005 1
Det. Rot. X 0.751050 0.706234 -0.0448161 6.22828e-007 1
Det. Rot. Y 0.039250 0.030166 -0.00908448 1.25923e-006 1
Det. Rot. Z 0.000000 0.000000 0 0 0
Det. Pixel D 1.000000 1.000000 0 0 0
Det. Pixel X 1.000000 1.000000 0 0 0
Det. Pixel Y 1.000000 1.000000 0 0 0
Det. Alpha 90.000000 90.000000 0 0 0
Det. Beta 90.000000 90.000000 0 0 0
Det. Gamma 90.000000 90.000000 0 0 0
Beam. Rot. Y 0.040310 0.072459 0.0321489 6.66005e-007 1
Beam. Rot. Z 0.000000 0.000000 0 0 0
Cryst. Rot. X 64.854740 64.874472 0.0197327 1.30757e-006 1
Cryst. Rot. Y 65.083469 65.036608 -0.0468607 5.55348e-007 1
Cryst. Rot. Z 166.975606 166.978978 0.00337188 1.32433e-006 1
Rec. latt. a* 0.119650 0.119529 -0.000121579 1.30084e-009 1
Rec. latt. b* 0.168894 0.168789 -0.000104279 1.87391e-009 1
Rec. latt. c* 0.168936 0.168821 -0.000115206 1.9357e-009 1
Rec. latt. al* 89.949248 89.965802 0.0165544 7.46447e-007 1
Rec. latt. be* 89.956886 89.943456 -0.0134299 7.16961e-007 1
Rec. latt. ga* 90.048899 89.997588 -0.0513112 7.60536e-007 1
Cryst. Dance X 0.000000 0.000000 0 0 0
Cryst. Dance Y 0.000000 0.000000 0 0 0
Cryst. Dance Z 0.000000 0.000000 0 0 0
No constraint
UB - matrix:
-0.034824 -0.084300 0.069231 ( 0.000010 0.000015 0.000014 )
-0.008044 -0.071691 -0.095321 ( 0.000009 0.000012 0.000012 )
0.076907 -0.045717 0.021511 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007192 -0.000004 0.000010 ( 0.000001 0.000002 0.000001 )
-0.000004 0.014336 0.000014 ( 0.000002 0.000003 0.000002 )
0.000010 0.000014 0.014342 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034824 -0.084300 0.069231 ( 0.000010 0.000015 0.000014 )
-0.008044 -0.071691 -0.095321 ( 0.000009 0.000012 0.000012 )
0.076907 -0.045717 0.021511 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007177 0.000000 0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014343 0.000000 ( 0.000000 0.000002 0.000000 )
0.000002 0.000000 0.014347 ( 0.000001 0.000000 0.000002 )
UB fit with 4000 obs out of 4244 (total:4244,skipped:0) (94.25%)
unit cell:
8.3638(8) 5.9240(6) 5.9228(6)
90.056(9) 90.058(8) 89.980(9)
V = 293.46(5)
unit cell:
8.3709(7) 5.9213(5) 5.9205(5)
90.0 90.013(7) 90.0
V = 293.46(4)
No constraint
UB - matrix:
-0.034822 -0.084301 0.069230 ( 0.000010 0.000014 0.000014 )
-0.008043 -0.071691 -0.095323 ( 0.000008 0.000012 0.000012 )
0.076909 -0.045717 0.021510 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007192 -0.000004 0.000010 ( 0.000001 0.000002 0.000001 )
-0.000004 0.014336 0.000014 ( 0.000002 0.000003 0.000002 )
0.000010 0.000014 0.014342 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034822 -0.084301 0.069230 ( 0.000010 0.000014 0.000014 )
-0.008043 -0.071691 -0.095323 ( 0.000008 0.000012 0.000012 )
0.076909 -0.045717 0.021510 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007177 0.000000 0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014343 0.000000 ( 0.000000 0.000002 0.000000 )
0.000002 0.000000 0.014346 ( 0.000001 0.000000 0.000002 )
UB fit with 4000 obs out of 4244 (total:4244,skipped:0) (94.25%)
unit cell:
8.3637(8) 5.9239(6) 5.9228(6)
90.057(9) 90.058(8) 89.978(8)
V = 293.45(5)
unit cell:
8.3707(7) 5.9213(5) 5.9205(5)
90.0 90.013(7) 90.0
V = 293.45(4)
No constraint
UB - matrix:
-0.034835 -0.084306 0.069323 ( 0.000010 0.000014 0.000014 )
-0.008058 -0.071749 -0.095346 ( 0.000008 0.000012 0.000012 )
0.076969 -0.045780 0.021492 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007203 -0.000009 0.000008 ( 0.000001 0.000002 0.000001 )
-0.000009 0.014351 0.000013 ( 0.000002 0.000003 0.000002 )
0.000008 0.000013 0.014358 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034835 -0.084306 0.069323 ( 0.000010 0.000014 0.000014 )
-0.008058 -0.071749 -0.095346 ( 0.000008 0.000012 0.000012 )
0.076969 -0.045780 0.021492 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007186 0.000000 -0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014356 0.000000 ( 0.000000 0.000002 0.000000 )
-0.000002 0.000000 0.014363 ( 0.000001 0.000000 0.000002 )
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
unit cell:
8.3577(8) 5.9209(6) 5.9194(6)
90.051(9) 90.043(8) 89.951(9)
V = 292.92(5)
unit cell:
8.3649(7) 5.9183(5) 5.9169(5)
90.0 89.992(7) 90.0
V = 292.92(4)
Cycle 1 - Res: 0.023597, da=0.020372, sx=0.002612, sy=0.003626, h=0.005460, k=0.007435, l=0.006060, LM=0.000000
Cycle 2 - Res: 0.023252, da=0.020062, sx=0.002605, sy=0.003513, h=0.005455, k=0.007270, l=0.006035, LM=0.000000
Cycle 3 - Res: 0.023252, da=0.020062, sx=0.002605, sy=0.003513, h=0.005455, k=0.007270, l=0.006035, LM=0.000000
Cycle 4 - Res: 0.023252, da=0.020062, sx=0.002605, sy=0.003513, h=0.005455, k=0.007270, l=0.006035, LM=0.000000
Model change (all parameters):
Omega Offset 0.055010 0.055010 0 0 0
Kappa Offset -0.132400 -0.132400 0 0 0
Phi Offset 0.000000 0.000000 0 0 0
Alpha Value 50.021780 50.021780 0 0 0
Beta Value -0.006110 -0.006110 0 0 0
Theta Offset -0.139900 -0.139900 0 0 0
Det. D. Scale 52.971310 53.034982 0.0636719 8.52232e-007 1
Det. Offset X 1027.945130 1028.353218 0.408088 7.26031e-006 1
Det. Offset Y 1024.612810 1024.867364 0.254554 3.01125e-005 1
Det. Rot. X 0.751050 0.713605 -0.0374448 5.83428e-007 1
Det. Rot. Y 0.039250 0.029807 -0.00944278 1.25751e-006 1
Det. Rot. Z 0.000000 0.000000 0 0 0
Det. Pixel D 1.000000 1.000000 0 0 0
Det. Pixel X 1.000000 1.000000 0 0 0
Det. Pixel Y 1.000000 1.000000 0 0 0
Det. Alpha 90.000000 90.000000 0 0 0
Det. Beta 90.000000 90.000000 0 0 0
Det. Gamma 90.000000 90.000000 0 0 0
Beam. Rot. Y 0.040310 0.069989 0.0296795 6.61272e-007 1
Beam. Rot. Z 0.000000 0.000000 0 0 0
Cryst. Rot. X 64.854740 64.867886 0.0131463 1.29191e-006 1
Cryst. Rot. Y 65.083469 65.041730 -0.0417387 5.33955e-007 1
Cryst. Rot. Z 166.975606 166.968050 -0.00755632 1.28363e-006 1
Rec. latt. a* 0.119650 0.119538 -0.000112625 1.2726e-009 1
Rec. latt. b* 0.168894 0.168793 -0.000100336 1.8681e-009 1
Rec. latt. c* 0.168936 0.168831 -0.000104279 1.90667e-009 1
Rec. latt. al* 89.949248 89.967148 0.0179001 7.44492e-007 1
Rec. latt. be* 89.956886 89.943588 -0.0132976 7.1606e-007 1
Rec. latt. ga* 90.048899 89.999042 -0.0498572 7.58396e-007 1
Cryst. Dance X 0.000000 0.000000 0 0 0
Cryst. Dance Y 0.000000 0.000000 0 0 0
Cryst. Dance Z 0.000000 0.000000 0 0 0
No constraint
UB - matrix:
-0.034817 -0.084285 0.069267 ( 0.000010 0.000014 0.000014 )
-0.008047 -0.071722 -0.095305 ( 0.000009 0.000012 0.000012 )
0.076916 -0.045709 0.021514 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007193 -0.000004 0.000010 ( 0.000001 0.000002 0.000001 )
-0.000004 0.014337 0.000014 ( 0.000002 0.000003 0.000002 )
0.000010 0.000014 0.014344 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034817 -0.084285 0.069267 ( 0.000010 0.000014 0.000014 )
-0.008047 -0.071722 -0.095305 ( 0.000009 0.000012 0.000012 )
0.076916 -0.045709 0.021514 ( 0.000008 0.000012 0.000012 )
M - matrix:
0.007178 0.000000 0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014344 0.000000 ( 0.000000 0.000002 0.000000 )
0.000002 0.000000 0.014348 ( 0.000001 0.000000 0.000002 )
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
unit cell:
8.3633(8) 5.9237(6) 5.9224(6)
90.056(9) 90.057(8) 89.977(8)
V = 293.41(5)
unit cell:
8.3703(7) 5.9210(5) 5.9202(5)
90.0 90.011(7) 90.0
V = 293.41(4)
No constraint
UB - matrix:
-0.034816 -0.084284 0.069266 ( 0.000010 0.000014 0.000014 )
-0.008046 -0.071721 -0.095306 ( 0.000008 0.000012 0.000012 )
0.076918 -0.045708 0.021513 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007193 -0.000004 0.000010 ( 0.000001 0.000002 0.000001 )
-0.000004 0.014337 0.000014 ( 0.000002 0.000003 0.000002 )
0.000010 0.000014 0.014344 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034816 -0.084284 0.069266 ( 0.000010 0.000014 0.000014 )
-0.008046 -0.071721 -0.095306 ( 0.000008 0.000012 0.000012 )
0.076918 -0.045708 0.021513 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007178 0.000000 0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014344 0.000000 ( 0.000000 0.000002 0.000000 )
0.000002 0.000000 0.014348 ( 0.000001 0.000000 0.000002 )
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
unit cell:
8.3631(8) 5.9238(6) 5.9224(6)
90.056(9) 90.057(8) 89.976(8)
V = 293.40(5)
unit cell:
8.3702(7) 5.9210(5) 5.9201(5)
90.0 90.011(7) 90.0
V = 293.40(4)
No constraint
UB - matrix:
-0.034816 -0.084284 0.069266 ( 0.000010 0.000014 0.000014 )
-0.008046 -0.071721 -0.095306 ( 0.000008 0.000012 0.000012 )
0.076918 -0.045708 0.021513 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007193 -0.000004 0.000010 ( 0.000001 0.000002 0.000001 )
-0.000004 0.014337 0.000014 ( 0.000002 0.000003 0.000002 )
0.000010 0.000014 0.014344 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034816 -0.084284 0.069266 ( 0.000010 0.000014 0.000014 )
-0.008046 -0.071721 -0.095306 ( 0.000008 0.000012 0.000012 )
0.076918 -0.045708 0.021513 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007178 0.000000 0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014344 0.000000 ( 0.000000 0.000002 0.000000 )
0.000002 0.000000 0.014348 ( 0.000001 0.000000 0.000002 )
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
unit cell:
8.3631(8) 5.9238(6) 5.9224(6)
90.056(9) 90.057(8) 89.976(8)
V = 293.40(5)
unit cell:
8.3702(7) 5.9210(5) 5.9201(5)
90.0 90.011(7) 90.0
V = 293.40(4)
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
UB - matrix:
-0.034816 -0.084284 0.069266 ( 0.000010 0.000014 0.000014 )
-0.008046 -0.071721 -0.095306 ( 0.000008 0.000012 0.000012 )
0.076918 -0.045708 0.021513 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007193 -0.000004 0.000010 ( 0.000001 0.000002 0.000001 )
-0.000004 0.014337 0.000014 ( 0.000002 0.000003 0.000002 )
0.000010 0.000014 0.014344 ( 0.000001 0.000002 0.000003 )
unit cell:
8.3631(8) 5.9238(6) 5.9224(6)
90.056(9) 90.057(8) 89.976(8)
V = 293.40(5)
No constraint
UB - matrix:
-0.034816 -0.084284 0.069266 ( 0.000010 0.000014 0.000014 )
-0.008046 -0.071721 -0.095306 ( 0.000008 0.000012 0.000012 )
0.076918 -0.045708 0.021513 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007193 -0.000004 0.000010 ( 0.000001 0.000002 0.000001 )
-0.000004 0.014337 0.000014 ( 0.000002 0.000003 0.000002 )
0.000010 0.000014 0.014344 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034816 -0.084284 0.069266 ( 0.000010 0.000014 0.000014 )
-0.008046 -0.071721 -0.095306 ( 0.000008 0.000012 0.000012 )
0.076918 -0.045708 0.021513 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007178 0.000000 0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014344 0.000000 ( 0.000000 0.000002 0.000000 )
0.000002 0.000000 0.014348 ( 0.000001 0.000000 0.000002 )
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
unit cell:
8.3631(8) 5.9238(6) 5.9224(6)
90.056(9) 90.057(8) 89.976(8)
V = 293.40(5)
unit cell:
8.3702(7) 5.9210(5) 5.9201(5)
90.0 90.011(7) 90.0
V = 293.40(4)
OTKP changes: 213 2 4 7
Cycle 1 - Res: 0.023283, da=0.020061, sx=0.002638, sy=0.003580, h=0.005452, k=0.007348, l=0.006015, LM=0.000000
Cycle 2 - Res: 0.023258, da=0.020066, sx=0.002624, sy=0.003500, h=0.005441, k=0.007304, l=0.006014, LM=0.000000
Cycle 3 - Res: 0.023258, da=0.020066, sx=0.002624, sy=0.003500, h=0.005441, k=0.007304, l=0.006014, LM=0.000000
Cycle 4 - Res: 0.023258, da=0.020066, sx=0.002624, sy=0.003500, h=0.005441, k=0.007304, l=0.006014, LM=0.000000
Model change (all parameters):
Omega Offset 0.055010 0.036826 -0.0181837 6.25786e-007 1
Kappa Offset -0.132400 -0.132400 0 0 0
Phi Offset 0.000000 0.000000 0 0 0
Alpha Value 50.021780 50.021780 0 0 0
Beta Value -0.006110 -0.006110 0 0 0
Theta Offset -0.139900 -0.113872 0.0260281 1.33316e-006 1
Det. D. Scale 53.034982 53.044698 0.00971659 8.73609e-007 1
Det. Offset X 1028.353218 1028.993497 0.640278 2.94172e-005 1
Det. Offset Y 1024.867364 1024.955788 0.0884242 3.01397e-005 1
Det. Rot. X 0.713605 0.707581 -0.00602419 6.22231e-007 1
Det. Rot. Y 0.029807 0.027026 -0.00278152 1.25823e-006 1
Det. Rot. Z 0.000000 0.000000 0 0 0
Det. Pixel D 1.000000 1.000000 0 0 0
Det. Pixel X 1.000000 1.000000 0 0 0
Det. Pixel Y 1.000000 1.000000 0 0 0
Det. Alpha 90.000000 90.000000 0 0 0
Det. Beta 90.000000 90.000000 0 0 0
Det. Gamma 90.000000 90.000000 0 0 0
Beam. Rot. Y 0.069989 0.072882 0.00289204 6.65824e-007 1
Beam. Rot. Z 0.000000 0.000000 0 0 0
Cryst. Rot. X 64.842953 64.876286 0.0333333 1.30714e-006 1
Cryst. Rot. Y 65.082127 65.035763 -0.0463639 5.5502e-007 1
Cryst. Rot. Z 166.986762 166.977190 -0.00957181 1.32326e-006 1
Rec. latt. a* 0.119573 0.119527 -4.59199e-005 1.30236e-009 1
Rec. latt. b* 0.168810 0.168783 -2.77484e-005 1.8788e-009 1
Rec. latt. c* 0.168850 0.168815 -3.48596e-005 1.94422e-009 1
Rec. latt. al* 89.943671 89.967413 0.0237421 7.46338e-007 1
Rec. latt. be* 89.943228 89.943038 -0.000190526 7.16857e-007 1
Rec. latt. ga* 90.024090 89.997004 -0.0270867 7.60919e-007 1
Cryst. Dance X 0.000000 0.000000 0 0 0
Cryst. Dance Y 0.000000 0.000000 0 0 0
Cryst. Dance Z 0.000000 0.000000 0 0 0
No constraint
UB - matrix:
-0.034824 -0.084298 0.069231 ( 0.000010 0.000015 0.000014 )
-0.008046 -0.071691 -0.095318 ( 0.000009 0.000013 0.000012 )
0.076905 -0.045715 0.021512 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007192 -0.000003 0.000010 ( 0.000001 0.000002 0.000001 )
-0.000003 0.014336 0.000014 ( 0.000002 0.000003 0.000002 )
0.000010 0.000014 0.014341 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034824 -0.084298 0.069231 ( 0.000010 0.000015 0.000014 )
-0.008046 -0.071691 -0.095318 ( 0.000009 0.000013 0.000012 )
0.076905 -0.045715 0.021512 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007176 0.000000 0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014343 0.000000 ( 0.000000 0.000002 0.000000 )
0.000002 0.000000 0.014347 ( 0.000001 0.000000 0.000002 )
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
unit cell:
8.3640(8) 5.9241(6) 5.9229(6)
90.056(9) 90.059(8) 89.981(8)
V = 293.47(5)
unit cell:
8.3714(7) 5.9214(5) 5.9204(5)
90.0 90.012(7) 90.0
V = 293.47(4)
No constraint
UB - matrix:
-0.034822 -0.084300 0.069230 ( 0.000010 0.000014 0.000014 )
-0.008044 -0.071693 -0.095320 ( 0.000009 0.000013 0.000012 )
0.076907 -0.045716 0.021510 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007192 -0.000004 0.000010 ( 0.000001 0.000002 0.000001 )
-0.000004 0.014336 0.000014 ( 0.000002 0.000003 0.000002 )
0.000010 0.000014 0.014341 ( 0.000001 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034822 -0.084300 0.069230 ( 0.000010 0.000014 0.000014 )
-0.008044 -0.071693 -0.095320 ( 0.000009 0.000013 0.000012 )
0.076907 -0.045716 0.021510 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007176 0.000000 0.000002 ( 0.000001 0.000000 0.000001 )
0.000000 0.014343 0.000000 ( 0.000000 0.000002 0.000000 )
0.000002 0.000000 0.014347 ( 0.000001 0.000000 0.000002 )
UB fit with 4001 obs out of 4244 (total:4244,skipped:0) (94.27%)
unit cell:
8.3639(8) 5.9240(6) 5.9229(6)
90.057(9) 90.058(8) 89.979(8)
V = 293.46(5)
unit cell:
8.3712(7) 5.9213(5) 5.9204(5)
90.0 90.011(7) 90.0
V = 293.46(4)
WD P/CAL INFO: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a_cracker.par written
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a_peakhunt"
dc proffit
MEMORY INFO: Memory PF:0.0, Ph:0.0, V:669.0;
MEMORY INFO: Process info - Handles: 865, Memory: PF:189.2,peak PF: 201.2, WS: 179.6, peak WS: 191.5
MEMORY INFO: RED G:3.3,H:25.1 (#1087),V:61.1
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DC HKLREDUCTIONLIST INFO: List cleared
DC PROFFIT - Profile-fitting data reduction algorithm (38.43 (release 21-03-2016),compiled Mar 21 2016,16:53:20)
DC PROFFIT - Started at Thu Jul 05 12:04:32 2018
Experiment file name: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a
Output file name: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a
Data reduction with user settings (from the wizard)
UB - matrix:
-0.034822 -0.084300 0.069230 ( 0.000010 0.000014 0.000014 )
-0.008044 -0.071693 -0.095320 ( 0.000009 0.000013 0.000012 )
0.076907 -0.045716 0.021510 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007192 -0.000004 0.000010 ( 0.000001 0.000002 0.000001 )
-0.000004 0.014336 0.000014 ( 0.000002 0.000003 0.000002 )
0.000010 0.000014 0.014341 ( 0.000001 0.000002 0.000003 )
unit cell:
8.3639(8) 5.9240(6) 5.9229(6)
90.057(9) 90.058(8) 89.979(8)
V = 293.46(5)
unit cell:
8.3712(7) 5.9213(5) 5.9204(5)
90.0 90.011(7) 90.0
V = 293.46(4)
Lattice type P selected
Background parameters (old style): 25 25 SHORT follow:0
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DELETE INFO: Deleting dat file... (C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\plots_red\xs1715a_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.grl)
DELETE INFO: Deleting ins file... (C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.ins)
DELETE INFO: Deleting eqv file... (C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.eqv)
DELETE INFO: Deleting hkl file... (C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.hkl)
DELETE INFO: Deleting hklgral file... (C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.hklgral)
DELETE INFO: Deleting p4p file... (C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.p4pgral)
DELETE INFO: Deleting rint file... (C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.rint)
DELETE INFO: Deleting rint_redun file... (C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Overflow threshold: 230000
Overflow marker: -9999999
Use JETSHADOW for masking shadowed areas: OFF
0 Extinction conditions:
PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2015)
PROFFITPEAK - Started at Thu Jul 05 12:04:32 2018
Experiment file name: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00
UB - matrix:
-0.034822 -0.084300 0.069230 ( 0.000010 0.000014 0.000014 )
-0.008044 -0.071693 -0.095320 ( 0.000009 0.000013 0.000012 )
0.076907 -0.045716 0.021510 ( 0.000008 0.000012 0.000011 )
M - matrix:
0.007192 -0.000004 0.000010 ( 0.000001 0.000002 0.000001 )
-0.000004 0.014336 0.000014 ( 0.000002 0.000003 0.000002 )
0.000010 0.000014 0.014341 ( 0.000001 0.000002 0.000003 )
unit cell:
8.3639(8) 5.9240(6) 5.9229(6)
90.057(9) 90.058(8) 89.979(8)
V = 293.46(5)
unit cell:
8.3712(7) 5.9213(5) 5.9204(5)
90.0 90.011(7) 90.0
V = 293.46(4)
Lattice type P used
*** 3D peak analysis started - run 1 ***
Run 1 Omega scan: (-107.000 - 2.000,109 frames, 5.500 sec) at th=-30.795, ka=-77.000,ph=-120.000
HKL list info: 1609 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= -30.91 ka= -77.13 ph= -120.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_76.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=101, end=125,
- Adjusted required frames (end): #=25, start=85, end=109,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_85.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_85.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_85.rpb
8 of 445 peaks identified as outliers and rejected
437 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_1"
437 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_1.tabbin file
437 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_1.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.79- 1.39 | 44 | 0.989 ( 0.135) | 1.258 ( 0.609) | 1.361 ( 0.839) |
1.33- 1.09 | 44 | 1.079 ( 0.076) | 1.202 ( 0.425) | 1.281 ( 0.507) |
1.09- 0.96 | 44 | 1.113 ( 0.083) | 1.176 ( 0.237) | 1.192 ( 0.455) |
0.96- 0.85 | 44 | 1.145 ( 0.049) | 1.143 ( 0.132) | 1.275 ( 0.485) |
0.85- 0.81 | 44 | 1.159 ( 0.056) | 1.198 ( 0.130) | 1.085 ( 0.346) |
0.81- 0.74 | 44 | 1.171 ( 0.047) | 1.133 ( 0.157) | 1.345 ( 0.386) |
0.73- 0.70 | 44 | 1.184 ( 0.047) | 1.185 ( 0.148) | 1.249 ( 0.430) |
0.70- 0.66 | 44 | 1.190 ( 0.057) | 1.198 ( 0.163) | 1.231 ( 0.421) |
0.66- 0.62 | 44 | 1.193 ( 0.083) | 1.230 ( 0.158) | 1.247 ( 0.490) |
0.62- 0.59 | 41 | 1.200 ( 0.070) | 1.221 ( 0.205) | 1.283 ( 0.493) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.79- 0.59 | 437 | 1.142 ( 0.098) | 1.194 ( 0.282) | 1.255 ( 0.507) |
Optimal grid size for profile fitting: 9 x 9
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_1"
UB fit with 437 obs out of 437 (total:437,skipped:0) (100.00%)
UB - matrix:
-0.034779 -0.084325 0.069411 ( 0.000011 0.000018 0.000019 )
-0.008142 -0.071756 -0.095328 ( 0.000010 0.000016 0.000017 )
0.076754 -0.045833 0.021519 ( 0.000010 0.000016 0.000018 )
M - matrix:
0.007167 -0.000001 0.000014 ( 0.000002 0.000002 0.000002 )
-0.000001 0.014360 0.000001 ( 0.000002 0.000004 0.000003 )
0.000014 0.000001 0.014368 ( 0.000002 0.000003 0.000004 )
unit cell:
8.3784(11) 5.9190(8) 5.9174(8)
90.004(12) 90.078(11) 89.995(11)
V = 293.45(7)
OTKP changes: 437 1 1 1
No constraint
UB - matrix:
-0.034785 -0.084411 0.069364 ( 0.000011 0.000018 0.000019 )
-0.008033 -0.071736 -0.095348 ( 0.000008 0.000013 0.000015 )
0.076875 -0.045791 0.021487 ( 0.000010 0.000016 0.000018 )
M - matrix:
0.007184 -0.000008 0.000005 ( 0.000002 0.000002 0.000002 )
-0.000008 0.014368 0.000001 ( 0.000002 0.000004 0.000003 )
0.000005 0.000001 0.014364 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034785 -0.084411 0.069364 ( 0.000011 0.000018 0.000019 )
-0.008033 -0.071736 -0.095348 ( 0.000008 0.000013 0.000015 )
0.076875 -0.045791 0.021487 ( 0.000010 0.000016 0.000018 )
M - matrix:
0.007182 0.000000 -0.000000 ( 0.000001 0.000000 0.000003 )
0.000000 0.014363 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000000 0.000000 0.014371 ( 0.000003 0.000000 0.000005 )
UB fit with 437 obs out of 437 (total:437,skipped:0) (100.00%)
unit cell:
8.3683(11) 5.9174(8) 5.9182(8)
90.003(11) 90.028(11) 89.957(11)
V = 293.06(7)
unit cell:
8.3693(8) 5.9183(6) 5.9166(10)
90.0 89.998(14) 90.0
V = 293.06(6)
*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-107.000 - 2.000,109 frames, 5.500 sec) at th=-30.795, ka=-77.000,ph=-120.000
HKL list info: 1608 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.034785 -0.084411 0.069364 ( 0.000011 0.000018 0.000019 )
-0.008033 -0.071736 -0.095348 ( 0.000008 0.000013 0.000015 )
0.076875 -0.045791 0.021487 ( 0.000010 0.000016 0.000018 )
M - matrix:
0.007184 -0.000008 0.000005 ( 0.000002 0.000002 0.000002 )
-0.000008 0.014368 0.000001 ( 0.000002 0.000004 0.000003 )
0.000005 0.000001 0.014364 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034785 -0.084411 0.069364 ( 0.000011 0.000018 0.000019 )
-0.008033 -0.071736 -0.095348 ( 0.000008 0.000013 0.000015 )
0.076875 -0.045791 0.021487 ( 0.000010 0.000016 0.000018 )
M - matrix:
0.007182 0.000000 -0.000000 ( 0.000001 0.000000 0.000003 )
0.000000 0.014363 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000000 0.000000 0.014371 ( 0.000003 0.000000 0.000005 )
UB fit with 437 obs out of 437 (total:437,skipped:0) (100.00%)
unit cell:
8.3683(11) 5.9174(8) 5.9182(8)
90.003(11) 90.028(11) 89.957(11)
V = 293.06(7)
unit cell:
8.3693(8) 5.9183(6) 5.9166(10)
90.0 89.998(14) 90.0
V = 293.06(6)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.034785 -0.084411 0.069364 ( 0.000011 0.000018 0.000019 )
-0.008033 -0.071736 -0.095348 ( 0.000008 0.000013 0.000015 )
0.076875 -0.045791 0.021487 ( 0.000010 0.000016 0.000018 )
M - matrix:
0.007184 -0.000008 0.000005 ( 0.000002 0.000002 0.000002 )
-0.000008 0.014368 0.000001 ( 0.000002 0.000004 0.000003 )
0.000005 0.000001 0.014364 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034785 -0.084411 0.069364 ( 0.000011 0.000018 0.000019 )
-0.008033 -0.071736 -0.095348 ( 0.000008 0.000013 0.000015 )
0.076875 -0.045791 0.021487 ( 0.000010 0.000016 0.000018 )
M - matrix:
0.007182 0.000000 -0.000000 ( 0.000001 0.000000 0.000003 )
0.000000 0.014363 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000000 0.000000 0.014371 ( 0.000003 0.000000 0.000005 )
UB fit with 437 obs out of 437 (total:437,skipped:0) (100.00%)
unit cell:
8.3683(11) 5.9174(8) 5.9182(8)
90.003(11) 90.028(11) 89.957(11)
V = 293.06(7)
unit cell:
8.3693(8) 5.9183(6) 5.9166(10)
90.0 89.998(14) 90.0
V = 293.06(6)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= -30.91 ka= -77.13 ph= -120.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_76.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=101, end=125,
- Adjusted required frames (end): #=25, start=85, end=109,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_85.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_85.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_85.rpb
8 of 451 peaks identified as outliers and rejected
443 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_1"
443 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_1.tabbin file
443 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_1.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.77- 1.41 | 44 | 0.991 ( 0.142) | 1.243 ( 0.614) | 1.410 ( 0.854) |
1.38- 1.12 | 44 | 1.082 ( 0.076) | 1.173 ( 0.189) | 1.293 ( 0.636) |
1.12- 0.97 | 44 | 1.107 ( 0.089) | 1.197 ( 0.304) | 1.227 ( 0.522) |
0.96- 0.88 | 44 | 1.138 ( 0.054) | 1.152 ( 0.118) | 1.265 ( 0.502) |
0.88- 0.81 | 44 | 1.157 ( 0.061) | 1.179 ( 0.141) | 1.125 ( 0.337) |
0.81- 0.75 | 44 | 1.168 ( 0.051) | 1.166 ( 0.132) | 1.309 ( 0.420) |
0.75- 0.71 | 44 | 1.187 ( 0.042) | 1.166 ( 0.167) | 1.229 ( 0.454) |
0.71- 0.67 | 44 | 1.192 ( 0.055) | 1.191 ( 0.156) | 1.228 ( 0.365) |
0.67- 0.62 | 44 | 1.199 ( 0.082) | 1.222 ( 0.172) | 1.252 ( 0.498) |
0.62- 0.59 | 47 | 1.193 ( 0.069) | 1.216 ( 0.200) | 1.288 ( 0.502) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.77- 0.59 | 443 | 1.142 ( 0.099) | 1.191 ( 0.261) | 1.263 ( 0.532) |
Optimal grid size for profile fitting: 9 x 9
*** 3D peak analysis started - run 2 ***
Run 2 Omega scan: (-107.000 - 2.000,109 frames, 5.500 sec) at th=-30.795, ka=-77.000,ph=-150.000
HKL list info: 1616 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= -30.91 ka= -77.13 ph= -150.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_76.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=101, end=125,
- Adjusted required frames (end): #=25, start=85, end=109,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_85.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_85.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_85.rpb
4 of 450 peaks identified as outliers and rejected
446 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_2"
446 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_2.tabbin file
446 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_2.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.82- 1.36 | 45 | 0.988 ( 0.155) | 1.218 ( 0.661) | 1.340 ( 0.790) |
1.36- 1.12 | 45 | 1.096 ( 0.077) | 1.226 ( 0.414) | 1.112 ( 0.478) |
1.11- 0.97 | 45 | 1.107 ( 0.083) | 1.125 ( 0.115) | 1.300 ( 0.530) |
0.96- 0.88 | 45 | 1.148 ( 0.074) | 1.173 ( 0.117) | 1.178 ( 0.483) |
0.88- 0.81 | 45 | 1.167 ( 0.076) | 1.159 ( 0.117) | 1.278 ( 0.476) |
0.81- 0.74 | 45 | 1.180 ( 0.065) | 1.148 ( 0.121) | 1.121 ( 0.371) |
0.74- 0.71 | 45 | 1.195 ( 0.066) | 1.206 ( 0.150) | 1.180 ( 0.369) |
0.70- 0.65 | 45 | 1.211 ( 0.061) | 1.203 ( 0.156) | 1.230 ( 0.400) |
0.65- 0.62 | 45 | 1.222 ( 0.084) | 1.188 ( 0.157) | 1.200 ( 0.473) |
0.62- 0.59 | 41 | 1.218 ( 0.086) | 1.218 ( 0.230) | 1.330 ( 0.543) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.82- 0.59 | 446 | 1.153 ( 0.111) | 1.186 ( 0.283) | 1.226 ( 0.510) |
Optimal grid size for profile fitting: 9 x 9
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_2"
UB fit with 446 obs out of 446 (total:446,skipped:0) (100.00%)
UB - matrix:
-0.034707 -0.084476 0.069300 ( 0.000011 0.000021 0.000021 )
-0.008116 -0.071763 -0.095309 ( 0.000009 0.000018 0.000018 )
0.076793 -0.045624 0.021500 ( 0.000009 0.000017 0.000018 )
M - matrix:
0.007168 0.000011 0.000019 ( 0.000002 0.000002 0.000002 )
0.000011 0.014368 0.000005 ( 0.000002 0.000005 0.000003 )
0.000019 0.000005 0.014349 ( 0.000002 0.000003 0.000005 )
unit cell:
8.3780(10) 5.9175(9) 5.9214(9)
90.018(13) 90.109(11) 90.060(11)
V = 293.56(7)
OTKP changes: 446 1 1 1
OTKP changes: 446 1 1 1
OTKP changes: 446 1 1 1
No constraint
UB - matrix:
-0.034668 -0.084522 0.069178 ( 0.000011 0.000021 0.000021 )
-0.007978 -0.071608 -0.095302 ( 0.000007 0.000014 0.000015 )
0.076864 -0.045607 0.021422 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007174 -0.000004 0.000009 ( 0.000002 0.000002 0.000002 )
-0.000004 0.014352 0.000000 ( 0.000002 0.000004 0.000003 )
0.000009 0.000000 0.014327 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034668 -0.084522 0.069178 ( 0.000011 0.000021 0.000021 )
-0.007978 -0.071608 -0.095302 ( 0.000007 0.000014 0.000015 )
0.076864 -0.045607 0.021422 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007172 0.000000 0.000005 ( 0.000001 0.000000 0.000002 )
0.000000 0.014341 0.000000 ( 0.000000 0.000004 0.000000 )
0.000005 0.000000 0.014340 ( 0.000002 0.000000 0.000005 )
UB fit with 446 obs out of 446 (total:446,skipped:0) (100.00%)
unit cell:
8.3746(10) 5.9208(9) 5.9259(8)
90.001(12) 90.049(11) 89.977(11)
V = 293.83(7)
unit cell:
8.3753(7) 5.9229(8) 5.9232(11)
90.0 90.026(9) 90.0
V = 293.83(7)
*** 3D peak analysis started - run 2 (2nd cycle) ***
Run 2 Omega scan: (-107.000 - 2.000,109 frames, 5.500 sec) at th=-30.795, ka=-77.000,ph=-150.000
HKL list info: 1617 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.034668 -0.084522 0.069178 ( 0.000011 0.000021 0.000021 )
-0.007978 -0.071608 -0.095302 ( 0.000007 0.000014 0.000015 )
0.076864 -0.045607 0.021422 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007174 -0.000004 0.000009 ( 0.000002 0.000002 0.000002 )
-0.000004 0.014352 0.000000 ( 0.000002 0.000004 0.000003 )
0.000009 0.000000 0.014327 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034668 -0.084522 0.069178 ( 0.000011 0.000021 0.000021 )
-0.007978 -0.071608 -0.095302 ( 0.000007 0.000014 0.000015 )
0.076864 -0.045607 0.021422 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007172 0.000000 0.000005 ( 0.000001 0.000000 0.000002 )
0.000000 0.014341 0.000000 ( 0.000000 0.000004 0.000000 )
0.000005 0.000000 0.014340 ( 0.000002 0.000000 0.000005 )
UB fit with 446 obs out of 446 (total:446,skipped:0) (100.00%)
unit cell:
8.3746(10) 5.9208(9) 5.9259(8)
90.001(12) 90.049(11) 89.977(11)
V = 293.83(7)
unit cell:
8.3753(7) 5.9229(8) 5.9232(11)
90.0 90.026(9) 90.0
V = 293.83(7)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.034668 -0.084522 0.069178 ( 0.000011 0.000021 0.000021 )
-0.007978 -0.071608 -0.095302 ( 0.000007 0.000014 0.000015 )
0.076864 -0.045607 0.021422 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007174 -0.000004 0.000009 ( 0.000002 0.000002 0.000002 )
-0.000004 0.014352 0.000000 ( 0.000002 0.000004 0.000003 )
0.000009 0.000000 0.014327 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034668 -0.084522 0.069178 ( 0.000011 0.000021 0.000021 )
-0.007978 -0.071608 -0.095302 ( 0.000007 0.000014 0.000015 )
0.076864 -0.045607 0.021422 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007172 0.000000 0.000005 ( 0.000001 0.000000 0.000002 )
0.000000 0.014341 0.000000 ( 0.000000 0.000004 0.000000 )
0.000005 0.000000 0.014340 ( 0.000002 0.000000 0.000005 )
UB fit with 446 obs out of 446 (total:446,skipped:0) (100.00%)
unit cell:
8.3746(10) 5.9208(9) 5.9259(8)
90.001(12) 90.049(11) 89.977(11)
V = 293.83(7)
unit cell:
8.3753(7) 5.9229(8) 5.9232(11)
90.0 90.026(9) 90.0
V = 293.83(7)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= -30.91 ka= -77.13 ph= -150.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_76.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=101, end=125,
- Adjusted required frames (end): #=25, start=85, end=109,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_85.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_85.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_85.rpb
3 of 444 peaks identified as outliers and rejected
441 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_2"
441 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_2.tabbin file
441 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_2.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.79- 1.37 | 44 | 0.981 ( 0.150) | 1.180 ( 0.612) | 1.328 ( 0.782) |
1.36- 1.12 | 44 | 1.097 ( 0.094) | 1.245 ( 0.474) | 1.184 ( 0.515) |
1.12- 0.97 | 44 | 1.118 ( 0.078) | 1.155 ( 0.132) | 1.242 ( 0.488) |
0.97- 0.88 | 44 | 1.147 ( 0.076) | 1.184 ( 0.111) | 1.184 ( 0.480) |
0.88- 0.81 | 44 | 1.158 ( 0.077) | 1.143 ( 0.125) | 1.266 ( 0.469) |
0.81- 0.74 | 44 | 1.189 ( 0.061) | 1.145 ( 0.122) | 1.175 ( 0.375) |
0.74- 0.71 | 44 | 1.194 ( 0.068) | 1.208 ( 0.145) | 1.208 ( 0.384) |
0.71- 0.66 | 44 | 1.208 ( 0.059) | 1.196 ( 0.168) | 1.197 ( 0.385) |
0.66- 0.62 | 44 | 1.222 ( 0.084) | 1.206 ( 0.155) | 1.183 ( 0.466) |
0.62- 0.59 | 45 | 1.224 ( 0.087) | 1.207 ( 0.227) | 1.346 ( 0.570) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.79- 0.59 | 441 | 1.154 ( 0.112) | 1.187 ( 0.282) | 1.231 ( 0.508) |
Optimal grid size for profile fitting: 9 x 9
*** 3D peak analysis started - run 3 ***
Run 3 Omega scan: (-41.000 - 59.000,100 frames, 5.500 sec) at th=30.795, ka=-57.000,ph=-60.000
HKL list info: 1468 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= -57.13 ph= -60.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_3_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_76.rpb
4 of 443 peaks identified as outliers and rejected
439 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_3"
439 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_3.tabbin file
439 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_3.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.78- 1.48 | 44 | 1.044 ( 0.244) | 1.226 ( 0.734) | 1.384 ( 1.054) |
1.47- 1.17 | 44 | 1.098 ( 0.153) | 1.091 ( 0.163) | 1.225 ( 0.670) |
1.17- 0.98 | 44 | 1.128 ( 0.159) | 1.107 ( 0.209) | 1.148 ( 0.452) |
0.98- 0.92 | 44 | 1.148 ( 0.063) | 1.112 ( 0.084) | 1.141 ( 0.403) |
0.91- 0.82 | 44 | 1.182 ( 0.069) | 1.099 ( 0.086) | 1.184 ( 0.400) |
0.82- 0.75 | 44 | 1.203 ( 0.051) | 1.102 ( 0.091) | 1.266 ( 0.374) |
0.75- 0.71 | 44 | 1.220 ( 0.055) | 1.095 ( 0.119) | 1.278 ( 0.516) |
0.71- 0.67 | 44 | 1.239 ( 0.056) | 1.121 ( 0.142) | 1.288 ( 0.502) |
0.67- 0.62 | 44 | 1.248 ( 0.066) | 1.129 ( 0.168) | 1.422 ( 0.547) |
0.62- 0.59 | 43 | 1.302 ( 0.075) | 1.116 ( 0.189) | 1.333 ( 0.544) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.78- 0.59 | 439 | 1.181 ( 0.138) | 1.120 ( 0.273) | 1.267 ( 0.585) |
Optimal grid size for profile fitting: 9 x 9
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_3"
UB fit with 438 obs out of 439 (total:439,skipped:0) (99.77%)
UB - matrix:
-0.035057 -0.084009 0.069350 ( 0.000019 0.000026 0.000017 )
-0.008102 -0.071875 -0.095475 ( 0.000015 0.000020 0.000013 )
0.076791 -0.046563 0.021802 ( 0.000020 0.000027 0.000018 )
M - matrix:
0.007191 -0.000048 0.000017 ( 0.000003 0.000003 0.000002 )
-0.000048 0.014392 0.000021 ( 0.000003 0.000006 0.000003 )
0.000017 0.000021 0.014400 ( 0.000002 0.000003 0.000004 )
unit cell:
8.3642(19) 5.9126(11) 5.9108(9)
90.084(14) 90.094(15) 89.728(16)
V = 292.31(10)
OTKP changes: 439 1 1 1
OTKP changes: 439 1 1 1
OTKP changes: 439 1 1 1
No constraint
UB - matrix:
-0.035073 -0.083855 0.069374 ( 0.000019 0.000026 0.000017 )
-0.008035 -0.071800 -0.095217 ( 0.000015 0.000020 0.000013 )
0.076786 -0.046292 0.021653 ( 0.000016 0.000022 0.000014 )
M - matrix:
0.007191 -0.000037 -0.000005 ( 0.000003 0.000003 0.000002 )
-0.000037 0.014330 0.000017 ( 0.000003 0.000006 0.000003 )
-0.000005 0.000017 0.014348 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.035073 -0.083855 0.069374 ( 0.000019 0.000026 0.000017 )
-0.008035 -0.071800 -0.095217 ( 0.000015 0.000020 0.000013 )
0.076786 -0.046292 0.021653 ( 0.000016 0.000022 0.000014 )
M - matrix:
0.007172 0.000000 0.000006 ( 0.000003 0.000000 0.000002 )
0.000000 0.014346 0.000000 ( 0.000000 0.000004 0.000000 )
0.000006 0.000000 0.014348 ( 0.000002 0.000000 0.000002 )
UB fit with 439 obs out of 439 (total:439,skipped:0) (100.00%)
unit cell:
8.3646(16) 5.9254(10) 5.9216(9)
90.067(13) 89.969(14) 89.793(15)
V = 293.49(9)
unit cell:
8.373(2) 5.9205(9) 5.9201(5)
90.0 90.037(11) 90.0
V = 293.49(9)
*** 3D peak analysis started - run 3 (2nd cycle) ***
Run 3 Omega scan: (-41.000 - 59.000,100 frames, 5.500 sec) at th=30.795, ka=-57.000,ph=-60.000
HKL list info: 1472 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.035073 -0.083855 0.069374 ( 0.000019 0.000026 0.000017 )
-0.008035 -0.071800 -0.095217 ( 0.000015 0.000020 0.000013 )
0.076786 -0.046292 0.021653 ( 0.000016 0.000022 0.000014 )
M - matrix:
0.007191 -0.000037 -0.000005 ( 0.000003 0.000003 0.000002 )
-0.000037 0.014330 0.000017 ( 0.000003 0.000006 0.000003 )
-0.000005 0.000017 0.014348 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.035073 -0.083855 0.069374 ( 0.000019 0.000026 0.000017 )
-0.008035 -0.071800 -0.095217 ( 0.000015 0.000020 0.000013 )
0.076786 -0.046292 0.021653 ( 0.000016 0.000022 0.000014 )
M - matrix:
0.007172 0.000000 0.000006 ( 0.000003 0.000000 0.000002 )
0.000000 0.014346 0.000000 ( 0.000000 0.000004 0.000000 )
0.000006 0.000000 0.014348 ( 0.000002 0.000000 0.000002 )
UB fit with 439 obs out of 439 (total:439,skipped:0) (100.00%)
unit cell:
8.3646(16) 5.9254(10) 5.9216(9)
90.067(13) 89.969(14) 89.793(15)
V = 293.49(9)
unit cell:
8.373(2) 5.9205(9) 5.9201(5)
90.0 90.037(11) 90.0
V = 293.49(9)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.035073 -0.083855 0.069374 ( 0.000019 0.000026 0.000017 )
-0.008035 -0.071800 -0.095217 ( 0.000015 0.000020 0.000013 )
0.076786 -0.046292 0.021653 ( 0.000016 0.000022 0.000014 )
M - matrix:
0.007191 -0.000037 -0.000005 ( 0.000003 0.000003 0.000002 )
-0.000037 0.014330 0.000017 ( 0.000003 0.000006 0.000003 )
-0.000005 0.000017 0.014348 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.035073 -0.083855 0.069374 ( 0.000019 0.000026 0.000017 )
-0.008035 -0.071800 -0.095217 ( 0.000015 0.000020 0.000013 )
0.076786 -0.046292 0.021653 ( 0.000016 0.000022 0.000014 )
M - matrix:
0.007172 0.000000 0.000006 ( 0.000003 0.000000 0.000002 )
0.000000 0.014346 0.000000 ( 0.000000 0.000004 0.000000 )
0.000006 0.000000 0.014348 ( 0.000002 0.000000 0.000002 )
UB fit with 439 obs out of 439 (total:439,skipped:0) (100.00%)
unit cell:
8.3646(16) 5.9254(10) 5.9216(9)
90.067(13) 89.969(14) 89.793(15)
V = 293.49(9)
unit cell:
8.373(2) 5.9205(9) 5.9201(5)
90.0 90.037(11) 90.0
V = 293.49(9)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= -57.13 ph= -60.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_3_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_76.rpb
2 of 443 peaks identified as outliers and rejected
441 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_3"
441 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_3.tabbin file
441 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_3.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.80- 1.61 | 44 | 1.050 ( 0.251) | 1.296 ( 0.827) | 1.450 ( 1.170) |
1.61- 1.17 | 44 | 1.098 ( 0.181) | 1.084 ( 0.099) | 1.240 ( 0.590) |
1.17- 1.01 | 44 | 1.106 ( 0.077) | 1.080 ( 0.086) | 1.170 ( 0.458) |
0.99- 0.92 | 44 | 1.146 ( 0.065) | 1.111 ( 0.081) | 1.096 ( 0.357) |
0.92- 0.82 | 44 | 1.178 ( 0.070) | 1.108 ( 0.085) | 1.220 ( 0.413) |
0.82- 0.76 | 44 | 1.211 ( 0.055) | 1.109 ( 0.098) | 1.306 ( 0.444) |
0.76- 0.71 | 44 | 1.218 ( 0.055) | 1.085 ( 0.117) | 1.278 ( 0.485) |
0.71- 0.67 | 44 | 1.247 ( 0.048) | 1.114 ( 0.120) | 1.314 ( 0.501) |
0.67- 0.63 | 44 | 1.241 ( 0.070) | 1.141 ( 0.174) | 1.428 ( 0.560) |
0.63- 0.59 | 45 | 1.295 ( 0.065) | 1.103 ( 0.177) | 1.353 ( 0.515) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.80- 0.59 | 441 | 1.179 ( 0.135) | 1.123 ( 0.291) | 1.286 ( 0.599) |
Optimal grid size for profile fitting: 9 x 9
*** 3D peak analysis started - run 4 ***
Run 4 Omega scan: (3.000 - 103.000,100 frames, 5.500 sec) at th=30.795, ka=57.000,ph=90.000
HKL list info: 1478 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= 56.87 ph= 90.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_4_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_4_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_4_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_76.rpb
8 of 460 peaks identified as outliers and rejected
452 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_4"
452 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_4.tabbin file
452 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_4.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.79- 1.40 | 45 | 1.053 ( 0.231) | 1.190 ( 0.550) | 1.233 ( 0.750) |
1.40- 1.14 | 45 | 1.080 ( 0.095) | 1.237 ( 0.499) | 1.122 ( 0.527) |
1.12- 0.98 | 45 | 1.080 ( 0.082) | 1.127 ( 0.220) | 1.141 ( 0.535) |
0.98- 0.91 | 45 | 1.123 ( 0.076) | 1.122 ( 0.098) | 1.150 ( 0.465) |
0.89- 0.82 | 45 | 1.133 ( 0.073) | 1.141 ( 0.107) | 1.181 ( 0.412) |
0.82- 0.76 | 45 | 1.176 ( 0.080) | 1.138 ( 0.147) | 1.133 ( 0.363) |
0.75- 0.71 | 45 | 1.171 ( 0.070) | 1.161 ( 0.122) | 1.186 ( 0.408) |
0.71- 0.67 | 45 | 1.186 ( 0.061) | 1.106 ( 0.114) | 1.350 ( 0.515) |
0.67- 0.63 | 45 | 1.214 ( 0.067) | 1.167 ( 0.162) | 1.232 ( 0.412) |
0.62- 0.59 | 47 | 1.242 ( 0.082) | 1.115 ( 0.198) | 1.243 ( 0.472) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.79- 0.59 | 452 | 1.146 ( 0.119) | 1.150 ( 0.274) | 1.197 ( 0.501) |
Optimal grid size for profile fitting: 9 x 9
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_4"
UB fit with 452 obs out of 452 (total:452,skipped:0) (100.00%)
UB - matrix:
-0.034898 -0.084482 0.069255 ( 0.000016 0.000014 0.000021 )
-0.008029 -0.071984 -0.095471 ( 0.000019 0.000018 0.000026 )
0.076844 -0.045848 0.021748 ( 0.000011 0.000010 0.000015 )
M - matrix:
0.007187 0.000003 0.000021 ( 0.000002 0.000002 0.000003 )
0.000003 0.014421 0.000024 ( 0.000002 0.000004 0.000003 )
0.000021 0.000024 0.014384 ( 0.000003 0.000003 0.000006 )
unit cell:
8.3666(11) 5.9066(10) 5.9142(11)
90.097(14) 90.118(13) 90.017(13)
V = 292.26(8)
OTKP changes: 452 1 1 1
OTKP changes: 452 1 1 1
OTKP changes: 452 1 1 1
No constraint
UB - matrix:
-0.034949 -0.084249 0.069205 ( 0.000014 0.000013 0.000019 )
-0.008081 -0.071905 -0.095180 ( 0.000016 0.000015 0.000021 )
0.076854 -0.045729 0.021713 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007193 0.000011 0.000019 ( 0.000002 0.000002 0.000002 )
0.000011 0.014359 0.000021 ( 0.000002 0.000003 0.000003 )
0.000019 0.000021 0.014320 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.034949 -0.084249 0.069205 ( 0.000014 0.000013 0.000019 )
-0.008081 -0.071905 -0.095180 ( 0.000016 0.000015 0.000021 )
0.076854 -0.045729 0.021713 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007175 0.000000 0.000006 ( 0.000003 0.000000 0.000003 )
0.000000 0.014362 0.000000 ( 0.000000 0.000003 0.000000 )
0.000006 0.000000 0.014348 ( 0.000003 0.000000 0.000005 )
UB fit with 452 obs out of 452 (total:452,skipped:0) (100.00%)
unit cell:
8.3631(11) 5.9192(9) 5.9273(9)
90.082(12) 90.108(12) 90.062(12)
V = 293.42(7)
unit cell:
8.3733(18) 5.9183(6) 5.9211(10)
90.0 90.037(18) 90.0
V = 293.42(9)
*** 3D peak analysis started - run 4 (2nd cycle) ***
Run 4 Omega scan: (3.000 - 103.000,100 frames, 5.500 sec) at th=30.795, ka=57.000,ph=90.000
HKL list info: 1475 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.034949 -0.084249 0.069205 ( 0.000014 0.000013 0.000019 )
-0.008081 -0.071905 -0.095180 ( 0.000016 0.000015 0.000021 )
0.076854 -0.045729 0.021713 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007193 0.000011 0.000019 ( 0.000002 0.000002 0.000002 )
0.000011 0.014359 0.000021 ( 0.000002 0.000003 0.000003 )
0.000019 0.000021 0.014320 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.034949 -0.084249 0.069205 ( 0.000014 0.000013 0.000019 )
-0.008081 -0.071905 -0.095180 ( 0.000016 0.000015 0.000021 )
0.076854 -0.045729 0.021713 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007175 0.000000 0.000006 ( 0.000003 0.000000 0.000003 )
0.000000 0.014362 0.000000 ( 0.000000 0.000003 0.000000 )
0.000006 0.000000 0.014348 ( 0.000003 0.000000 0.000005 )
UB fit with 452 obs out of 452 (total:452,skipped:0) (100.00%)
unit cell:
8.3631(11) 5.9192(9) 5.9273(9)
90.082(12) 90.108(12) 90.062(12)
V = 293.42(7)
unit cell:
8.3733(18) 5.9183(6) 5.9211(10)
90.0 90.037(18) 90.0
V = 293.42(9)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.034949 -0.084249 0.069205 ( 0.000014 0.000013 0.000019 )
-0.008081 -0.071905 -0.095180 ( 0.000016 0.000015 0.000021 )
0.076854 -0.045729 0.021713 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007193 0.000011 0.000019 ( 0.000002 0.000002 0.000002 )
0.000011 0.014359 0.000021 ( 0.000002 0.000003 0.000003 )
0.000019 0.000021 0.014320 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.034949 -0.084249 0.069205 ( 0.000014 0.000013 0.000019 )
-0.008081 -0.071905 -0.095180 ( 0.000016 0.000015 0.000021 )
0.076854 -0.045729 0.021713 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007175 0.000000 0.000006 ( 0.000003 0.000000 0.000003 )
0.000000 0.014362 0.000000 ( 0.000000 0.000003 0.000000 )
0.000006 0.000000 0.014348 ( 0.000003 0.000000 0.000005 )
UB fit with 452 obs out of 452 (total:452,skipped:0) (100.00%)
unit cell:
8.3631(11) 5.9192(9) 5.9273(9)
90.082(12) 90.108(12) 90.062(12)
V = 293.42(7)
unit cell:
8.3733(18) 5.9183(6) 5.9211(10)
90.0 90.037(18) 90.0
V = 293.42(9)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= 56.87 ph= 90.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_4_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_4_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_4_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_76.rpb
7 of 452 peaks identified as outliers and rejected
445 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_4"
445 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_4.tabbin file
445 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_4.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.76- 1.41 | 45 | 1.083 ( 0.296) | 1.228 ( 0.608) | 1.308 ( 0.907) |
1.41- 1.15 | 45 | 1.070 ( 0.069) | 1.219 ( 0.400) | 1.119 ( 0.469) |
1.15- 0.99 | 45 | 1.078 ( 0.090) | 1.204 ( 0.416) | 1.145 ( 0.521) |
0.99- 0.89 | 45 | 1.126 ( 0.073) | 1.135 ( 0.093) | 1.157 ( 0.432) |
0.89- 0.82 | 45 | 1.142 ( 0.075) | 1.151 ( 0.111) | 1.146 ( 0.376) |
0.82- 0.75 | 45 | 1.174 ( 0.080) | 1.130 ( 0.148) | 1.166 ( 0.411) |
0.75- 0.71 | 45 | 1.172 ( 0.081) | 1.159 ( 0.123) | 1.214 ( 0.419) |
0.71- 0.67 | 45 | 1.184 ( 0.062) | 1.134 ( 0.137) | 1.374 ( 0.537) |
0.67- 0.62 | 45 | 1.215 ( 0.068) | 1.174 ( 0.165) | 1.225 ( 0.408) |
0.62- 0.59 | 40 | 1.237 ( 0.083) | 1.108 ( 0.196) | 1.290 ( 0.483) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.76- 0.59 | 445 | 1.147 ( 0.131) | 1.165 ( 0.294) | 1.214 ( 0.524) |
Optimal grid size for profile fitting: 9 x 9
*** 3D peak analysis started - run 5 ***
Run 5 Omega scan: (-2.000 - 107.000,109 frames, 5.500 sec) at th=30.795, ka=77.000,ph=150.000
HKL list info: 1592 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= 76.87 ph= 150.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_76.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=101, end=125,
- Adjusted required frames (end): #=25, start=85, end=109,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_85.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_85.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_85.rpb
5 of 479 peaks identified as outliers and rejected
474 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_5"
474 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_5.tabbin file
474 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_5.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.79- 1.41 | 47 | 1.000 ( 0.108) | 1.135 ( 0.433) | 1.393 ( 1.096) |
1.41- 1.17 | 47 | 1.091 ( 0.114) | 1.209 ( 0.577) | 1.226 ( 0.774) |
1.17- 1.02 | 47 | 1.093 ( 0.065) | 1.114 ( 0.222) | 1.151 ( 0.505) |
1.01- 0.92 | 47 | 1.114 ( 0.059) | 1.103 ( 0.144) | 1.101 ( 0.600) |
0.92- 0.82 | 47 | 1.152 ( 0.037) | 1.109 ( 0.093) | 1.130 ( 0.423) |
0.82- 0.76 | 47 | 1.174 ( 0.048) | 1.102 ( 0.116) | 1.344 ( 0.548) |
0.76- 0.71 | 47 | 1.177 ( 0.034) | 1.070 ( 0.125) | 1.233 ( 0.484) |
0.71- 0.67 | 47 | 1.187 ( 0.050) | 1.111 ( 0.122) | 1.242 ( 0.403) |
0.67- 0.63 | 47 | 1.182 ( 0.060) | 1.190 ( 0.157) | 1.235 ( 0.490) |
0.63- 0.59 | 51 | 1.228 ( 0.070) | 1.143 ( 0.177) | 1.240 ( 0.556) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.79- 0.59 | 474 | 1.141 ( 0.094) | 1.129 ( 0.267) | 1.230 ( 0.625) |
Optimal grid size for profile fitting: 9 x 9
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_5"
UB fit with 474 obs out of 474 (total:474,skipped:0) (100.00%)
UB - matrix:
-0.034649 -0.084814 0.069366 ( 0.000014 0.000024 0.000022 )
-0.007882 -0.071535 -0.095706 ( 0.000012 0.000020 0.000019 )
0.076915 -0.045574 0.021110 ( 0.000010 0.000017 0.000016 )
M - matrix:
0.007179 -0.000003 -0.000025 ( 0.000002 0.000002 0.000002 )
-0.000003 0.014388 0.000001 ( 0.000002 0.000005 0.000003 )
-0.000025 0.000001 0.014417 ( 0.000002 0.000003 0.000005 )
unit cell:
8.3716(11) 5.9134(10) 5.9074(10)
90.004(14) 89.857(12) 89.984(12)
V = 292.44(8)
OTKP changes: 474 1 1 1
No constraint
UB - matrix:
-0.034569 -0.084745 0.069388 ( 0.000011 0.000019 0.000018 )
-0.008093 -0.071597 -0.095680 ( 0.000009 0.000015 0.000014 )
0.077064 -0.045436 0.021176 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007199 0.000007 0.000008 ( 0.000002 0.000002 0.000002 )
0.000007 0.014372 0.000008 ( 0.000002 0.000004 0.000003 )
0.000008 0.000008 0.014418 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034569 -0.084745 0.069388 ( 0.000011 0.000019 0.000018 )
-0.008093 -0.071597 -0.095680 ( 0.000009 0.000015 0.000014 )
0.077064 -0.045436 0.021176 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007200 0.000000 0.000005 ( 0.000002 0.000000 0.000003 )
0.000000 0.014390 0.000000 ( 0.000000 0.000005 0.000000 )
0.000005 0.000000 0.014399 ( 0.000003 0.000000 0.000004 )
UB fit with 474 obs out of 474 (total:474,skipped:0) (100.00%)
unit cell:
8.3595(10) 5.9165(8) 5.9072(8)
90.032(11) 90.043(10) 90.042(10)
V = 292.17(7)
unit cell:
8.3594(9) 5.9128(10) 5.9110(9)
90.0 90.030(15) 90.0
V = 292.17(7)
*** 3D peak analysis started - run 5 (2nd cycle) ***
Run 5 Omega scan: (-2.000 - 107.000,109 frames, 5.500 sec) at th=30.795, ka=77.000,ph=150.000
HKL list info: 1587 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.034569 -0.084745 0.069388 ( 0.000011 0.000019 0.000018 )
-0.008093 -0.071597 -0.095680 ( 0.000009 0.000015 0.000014 )
0.077064 -0.045436 0.021176 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007199 0.000007 0.000008 ( 0.000002 0.000002 0.000002 )
0.000007 0.014372 0.000008 ( 0.000002 0.000004 0.000003 )
0.000008 0.000008 0.014418 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034569 -0.084745 0.069388 ( 0.000011 0.000019 0.000018 )
-0.008093 -0.071597 -0.095680 ( 0.000009 0.000015 0.000014 )
0.077064 -0.045436 0.021176 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007200 0.000000 0.000005 ( 0.000002 0.000000 0.000003 )
0.000000 0.014390 0.000000 ( 0.000000 0.000005 0.000000 )
0.000005 0.000000 0.014399 ( 0.000003 0.000000 0.000004 )
UB fit with 474 obs out of 474 (total:474,skipped:0) (100.00%)
unit cell:
8.3595(10) 5.9165(8) 5.9072(8)
90.032(11) 90.043(10) 90.042(10)
V = 292.17(7)
unit cell:
8.3594(9) 5.9128(10) 5.9110(9)
90.0 90.030(15) 90.0
V = 292.17(7)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.034569 -0.084745 0.069388 ( 0.000011 0.000019 0.000018 )
-0.008093 -0.071597 -0.095680 ( 0.000009 0.000015 0.000014 )
0.077064 -0.045436 0.021176 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007199 0.000007 0.000008 ( 0.000002 0.000002 0.000002 )
0.000007 0.014372 0.000008 ( 0.000002 0.000004 0.000003 )
0.000008 0.000008 0.014418 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034569 -0.084745 0.069388 ( 0.000011 0.000019 0.000018 )
-0.008093 -0.071597 -0.095680 ( 0.000009 0.000015 0.000014 )
0.077064 -0.045436 0.021176 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007200 0.000000 0.000005 ( 0.000002 0.000000 0.000003 )
0.000000 0.014390 0.000000 ( 0.000000 0.000005 0.000000 )
0.000005 0.000000 0.014399 ( 0.000003 0.000000 0.000004 )
UB fit with 474 obs out of 474 (total:474,skipped:0) (100.00%)
unit cell:
8.3595(10) 5.9165(8) 5.9072(8)
90.032(11) 90.043(10) 90.042(10)
V = 292.17(7)
unit cell:
8.3594(9) 5.9128(10) 5.9110(9)
90.0 90.030(15) 90.0
V = 292.17(7)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= 76.87 ph= 150.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_76.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=101, end=125,
- Adjusted required frames (end): #=25, start=85, end=109,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_85.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_85.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_85.rpb
5 of 472 peaks identified as outliers and rejected
467 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_5"
467 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_5.tabbin file
467 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_5.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.75- 1.41 | 47 | 0.998 ( 0.109) | 1.113 ( 0.394) | 1.269 ( 0.906) |
1.41- 1.17 | 47 | 1.077 ( 0.069) | 1.170 ( 0.433) | 1.153 ( 0.837) |
1.17- 0.98 | 47 | 1.111 ( 0.089) | 1.241 ( 0.488) | 1.206 ( 0.503) |
0.98- 0.92 | 47 | 1.127 ( 0.049) | 1.107 ( 0.110) | 1.074 ( 0.411) |
0.91- 0.82 | 47 | 1.164 ( 0.049) | 1.116 ( 0.116) | 1.182 ( 0.485) |
0.82- 0.75 | 47 | 1.174 ( 0.042) | 1.088 ( 0.102) | 1.285 ( 0.455) |
0.75- 0.71 | 47 | 1.175 ( 0.034) | 1.101 ( 0.125) | 1.151 ( 0.402) |
0.71- 0.67 | 47 | 1.195 ( 0.050) | 1.135 ( 0.147) | 1.221 ( 0.405) |
0.67- 0.62 | 47 | 1.199 ( 0.071) | 1.156 ( 0.169) | 1.170 ( 0.475) |
0.62- 0.59 | 44 | 1.229 ( 0.073) | 1.175 ( 0.177) | 1.260 ( 0.547) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.75- 0.59 | 467 | 1.144 ( 0.093) | 1.140 ( 0.271) | 1.197 ( 0.572) |
Optimal grid size for profile fitting: 9 x 9
*** 3D peak analysis started - run 6 ***
Run 6 Omega scan: (3.000 - 103.000,100 frames, 5.500 sec) at th=30.795, ka=57.000,ph=0.000
HKL list info: 1491 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= 56.87 ph= 0.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_6_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_76.rpb
4 of 457 peaks identified as outliers and rejected
453 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_6"
453 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_6.tabbin file
453 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_6.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.90- 1.42 | 45 | 0.984 ( 0.117) | 1.075 ( 0.386) | 1.250 ( 0.683) |
1.42- 1.17 | 45 | 1.057 ( 0.068) | 1.236 ( 0.579) | 1.235 ( 0.567) |
1.17- 1.01 | 45 | 1.089 ( 0.060) | 1.067 ( 0.113) | 1.079 ( 0.376) |
1.01- 0.92 | 45 | 1.094 ( 0.083) | 1.072 ( 0.111) | 1.168 ( 0.534) |
0.92- 0.84 | 45 | 1.137 ( 0.061) | 1.095 ( 0.097) | 1.182 ( 0.453) |
0.82- 0.76 | 45 | 1.164 ( 0.073) | 1.115 ( 0.120) | 1.175 ( 0.427) |
0.76- 0.72 | 45 | 1.168 ( 0.038) | 1.114 ( 0.116) | 1.196 ( 0.381) |
0.71- 0.67 | 45 | 1.177 ( 0.037) | 1.100 ( 0.141) | 1.285 ( 0.512) |
0.67- 0.63 | 45 | 1.189 ( 0.055) | 1.106 ( 0.145) | 1.237 ( 0.450) |
0.63- 0.59 | 48 | 1.203 ( 0.063) | 1.099 ( 0.173) | 1.348 ( 0.510) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.90- 0.59 | 453 | 1.127 ( 0.095) | 1.108 ( 0.252) | 1.216 ( 0.502) |
Optimal grid size for profile fitting: 9 x 9
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_6"
UB fit with 453 obs out of 453 (total:453,skipped:0) (100.00%)
UB - matrix:
-0.034934 -0.084578 0.069460 ( 0.000018 0.000022 0.000018 )
-0.008076 -0.071632 -0.095539 ( 0.000013 0.000016 0.000013 )
0.076887 -0.045530 0.021618 ( 0.000013 0.000016 0.000013 )
M - matrix:
0.007197 0.000033 0.000007 ( 0.000002 0.000002 0.000002 )
0.000033 0.014358 -0.000015 ( 0.000002 0.000005 0.000003 )
0.000007 -0.000015 0.014420 ( 0.000002 0.000003 0.000004 )
unit cell:
8.3608(13) 5.9196(9) 5.9068(8)
89.939(12) 90.041(12) 90.184(13)
V = 292.34(8)
OTKP changes: 453 1 1 1
OTKP changes: 453 1 1 1
OTKP changes: 453 1 1 1
No constraint
UB - matrix:
-0.034896 -0.084281 0.069417 ( 0.000014 0.000017 0.000015 )
-0.008009 -0.071670 -0.095275 ( 0.000011 0.000014 0.000012 )
0.076882 -0.045606 0.021548 ( 0.000012 0.000015 0.000012 )
M - matrix:
0.007193 0.000009 -0.000003 ( 0.000002 0.000002 0.000002 )
0.000009 0.014320 -0.000005 ( 0.000002 0.000004 0.000002 )
-0.000003 -0.000005 0.014360 ( 0.000002 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034896 -0.084281 0.069417 ( 0.000014 0.000017 0.000015 )
-0.008009 -0.071670 -0.095275 ( 0.000011 0.000014 0.000012 )
0.076882 -0.045606 0.021548 ( 0.000012 0.000015 0.000012 )
M - matrix:
0.007176 0.000000 -0.000001 ( 0.000003 0.000000 0.000002 )
0.000000 0.014339 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000001 0.000000 0.014365 ( 0.000002 0.000000 0.000002 )
UB fit with 453 obs out of 453 (total:453,skipped:0) (100.00%)
unit cell:
8.3634(11) 5.9274(8) 5.9190(7)
89.981(10) 89.985(10) 90.050(11)
V = 293.42(6)
unit cell:
8.3722(16) 5.9227(6) 5.9174(5)
90.0 89.994(10) 90.0
V = 293.42(7)
*** 3D peak analysis started - run 6 (2nd cycle) ***
Run 6 Omega scan: (3.000 - 103.000,100 frames, 5.500 sec) at th=30.795, ka=57.000,ph=0.000
HKL list info: 1484 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.034896 -0.084281 0.069417 ( 0.000014 0.000017 0.000015 )
-0.008009 -0.071670 -0.095275 ( 0.000011 0.000014 0.000012 )
0.076882 -0.045606 0.021548 ( 0.000012 0.000015 0.000012 )
M - matrix:
0.007193 0.000009 -0.000003 ( 0.000002 0.000002 0.000002 )
0.000009 0.014320 -0.000005 ( 0.000002 0.000004 0.000002 )
-0.000003 -0.000005 0.014360 ( 0.000002 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034896 -0.084281 0.069417 ( 0.000014 0.000017 0.000015 )
-0.008009 -0.071670 -0.095275 ( 0.000011 0.000014 0.000012 )
0.076882 -0.045606 0.021548 ( 0.000012 0.000015 0.000012 )
M - matrix:
0.007176 0.000000 -0.000001 ( 0.000003 0.000000 0.000002 )
0.000000 0.014339 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000001 0.000000 0.014365 ( 0.000002 0.000000 0.000002 )
UB fit with 453 obs out of 453 (total:453,skipped:0) (100.00%)
unit cell:
8.3634(11) 5.9274(8) 5.9190(7)
89.981(10) 89.985(10) 90.050(11)
V = 293.42(6)
unit cell:
8.3722(16) 5.9227(6) 5.9174(5)
90.0 89.994(10) 90.0
V = 293.42(7)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.034896 -0.084281 0.069417 ( 0.000014 0.000017 0.000015 )
-0.008009 -0.071670 -0.095275 ( 0.000011 0.000014 0.000012 )
0.076882 -0.045606 0.021548 ( 0.000012 0.000015 0.000012 )
M - matrix:
0.007193 0.000009 -0.000003 ( 0.000002 0.000002 0.000002 )
0.000009 0.014320 -0.000005 ( 0.000002 0.000004 0.000002 )
-0.000003 -0.000005 0.014360 ( 0.000002 0.000002 0.000003 )
Constraint
UB - matrix:
-0.034896 -0.084281 0.069417 ( 0.000014 0.000017 0.000015 )
-0.008009 -0.071670 -0.095275 ( 0.000011 0.000014 0.000012 )
0.076882 -0.045606 0.021548 ( 0.000012 0.000015 0.000012 )
M - matrix:
0.007176 0.000000 -0.000001 ( 0.000003 0.000000 0.000002 )
0.000000 0.014339 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000001 0.000000 0.014365 ( 0.000002 0.000000 0.000002 )
UB fit with 453 obs out of 453 (total:453,skipped:0) (100.00%)
unit cell:
8.3634(11) 5.9274(8) 5.9190(7)
89.981(10) 89.985(10) 90.050(11)
V = 293.42(6)
unit cell:
8.3722(16) 5.9227(6) 5.9174(5)
90.0 89.994(10) 90.0
V = 293.42(7)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= 56.87 ph= 0.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_6_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_76.rpb
3 of 455 peaks identified as outliers and rejected
452 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_6"
452 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_6.tabbin file
452 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_6.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.84- 1.42 | 45 | 0.989 ( 0.139) | 1.189 ( 0.714) | 1.251 ( 0.712) |
1.42- 1.17 | 45 | 1.057 ( 0.066) | 1.193 ( 0.412) | 1.162 ( 0.407) |
1.17- 1.02 | 45 | 1.089 ( 0.061) | 1.088 ( 0.100) | 1.095 ( 0.409) |
1.01- 0.92 | 45 | 1.101 ( 0.077) | 1.066 ( 0.125) | 1.154 ( 0.456) |
0.92- 0.84 | 45 | 1.135 ( 0.064) | 1.096 ( 0.101) | 1.151 ( 0.425) |
0.82- 0.76 | 45 | 1.165 ( 0.073) | 1.114 ( 0.124) | 1.217 ( 0.465) |
0.76- 0.72 | 45 | 1.167 ( 0.041) | 1.110 ( 0.115) | 1.150 ( 0.377) |
0.71- 0.67 | 45 | 1.178 ( 0.038) | 1.101 ( 0.142) | 1.279 ( 0.503) |
0.67- 0.63 | 45 | 1.192 ( 0.050) | 1.114 ( 0.147) | 1.270 ( 0.445) |
0.63- 0.59 | 47 | 1.203 ( 0.063) | 1.104 ( 0.178) | 1.340 ( 0.515) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.84- 0.59 | 452 | 1.128 ( 0.097) | 1.117 ( 0.288) | 1.208 ( 0.486) |
Optimal grid size for profile fitting: 9 x 9
*** 3D peak analysis started - run 7 ***
Run 7 Omega scan: (-41.000 - 53.000,94 frames, 5.500 sec) at th=30.795, ka=-57.000,ph=-150.000
HKL list info: 1405 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= -57.13 ph= -150.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=94, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=94, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=94, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=94, width=1.000
- Required frames: #=25, start=76, end=100,
- Adjusted required frames (end): #=25, start=70, end=94,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_70.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_7_70.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_70.rpb
4 of 419 peaks identified as outliers and rejected
415 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_7"
415 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_7.tabbin file
415 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_7.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.74- 1.41 | 42 | 1.081 ( 0.256) | 1.216 ( 0.544) | 1.478 ( 0.959) |
1.41- 1.16 | 42 | 1.078 ( 0.073) | 1.178 ( 0.401) | 1.130 ( 0.582) |
1.16- 0.98 | 42 | 1.092 ( 0.079) | 1.088 ( 0.159) | 1.203 ( 0.601) |
0.98- 0.91 | 42 | 1.146 ( 0.045) | 1.100 ( 0.110) | 1.081 ( 0.411) |
0.91- 0.82 | 42 | 1.170 ( 0.047) | 1.093 ( 0.113) | 1.193 ( 0.469) |
0.82- 0.76 | 42 | 1.189 ( 0.066) | 1.092 ( 0.118) | 1.355 ( 0.488) |
0.76- 0.71 | 42 | 1.208 ( 0.056) | 1.102 ( 0.159) | 1.323 ( 0.464) |
0.71- 0.67 | 42 | 1.211 ( 0.067) | 1.130 ( 0.138) | 1.339 ( 0.473) |
0.67- 0.62 | 42 | 1.229 ( 0.080) | 1.178 ( 0.130) | 1.342 ( 0.473) |
0.62- 0.59 | 37 | 1.247 ( 0.107) | 1.144 ( 0.108) | 1.569 ( 0.563) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.74- 0.59 | 415 | 1.164 ( 0.121) | 1.132 ( 0.248) | 1.298 ( 0.586) |
Optimal grid size for profile fitting: 9 x 9
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_7"
UB fit with 413 obs out of 415 (total:415,skipped:0) (99.52%)
UB - matrix:
-0.035157 -0.084256 0.069273 ( 0.000014 0.000022 0.000025 )
-0.007991 -0.071727 -0.095394 ( 0.000011 0.000017 0.000019 )
0.076903 -0.045500 0.021757 ( 0.000017 0.000027 0.000031 )
M - matrix:
0.007214 0.000036 0.000000 ( 0.000003 0.000003 0.000003 )
0.000036 0.014314 0.000016 ( 0.000003 0.000005 0.000004 )
0.000000 0.000016 0.014372 ( 0.000003 0.000004 0.000005 )
unit cell:
8.3511(17) 5.9286(11) 5.9166(10)
90.063(14) 90.000(16) 90.204(16)
V = 292.93(9)
OTKP changes: 413 1 1 1
No constraint
UB - matrix:
-0.034990 -0.084222 0.069151 ( 0.000012 0.000019 0.000022 )
-0.008099 -0.071780 -0.095348 ( 0.000011 0.000018 0.000020 )
0.076850 -0.045786 0.021413 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007196 0.000010 -0.000002 ( 0.000002 0.000002 0.000002 )
0.000010 0.014342 0.000040 ( 0.000002 0.000004 0.000003 )
-0.000002 0.000040 0.014332 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.034990 -0.084222 0.069151 ( 0.000012 0.000019 0.000022 )
-0.008099 -0.071780 -0.095348 ( 0.000011 0.000018 0.000020 )
0.076850 -0.045786 0.021413 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007188 0.000000 0.000005 ( 0.000001 0.000000 0.000002 )
0.000000 0.014362 0.000000 ( 0.000000 0.000003 0.000000 )
0.000005 0.000000 0.014378 ( 0.000002 0.000000 0.000006 )
UB fit with 415 obs out of 415 (total:415,skipped:0) (100.00%)
unit cell:
8.3616(12) 5.9228(9) 5.9249(10)
90.158(13) 89.990(13) 90.054(12)
V = 293.43(8)
unit cell:
8.3709(8) 5.9222(6) 5.9190(12)
90.0 90.026(11) 90.0
V = 293.43(7)
*** 3D peak analysis started - run 7 (2nd cycle) ***
Run 7 Omega scan: (-41.000 - 53.000,94 frames, 5.500 sec) at th=30.795, ka=-57.000,ph=-150.000
HKL list info: 1406 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.034990 -0.084222 0.069151 ( 0.000012 0.000019 0.000022 )
-0.008099 -0.071780 -0.095348 ( 0.000011 0.000018 0.000020 )
0.076850 -0.045786 0.021413 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007196 0.000010 -0.000002 ( 0.000002 0.000002 0.000002 )
0.000010 0.014342 0.000040 ( 0.000002 0.000004 0.000003 )
-0.000002 0.000040 0.014332 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.034990 -0.084222 0.069151 ( 0.000012 0.000019 0.000022 )
-0.008099 -0.071780 -0.095348 ( 0.000011 0.000018 0.000020 )
0.076850 -0.045786 0.021413 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007188 0.000000 0.000005 ( 0.000001 0.000000 0.000002 )
0.000000 0.014362 0.000000 ( 0.000000 0.000003 0.000000 )
0.000005 0.000000 0.014378 ( 0.000002 0.000000 0.000006 )
UB fit with 415 obs out of 415 (total:415,skipped:0) (100.00%)
unit cell:
8.3616(12) 5.9228(9) 5.9249(10)
90.158(13) 89.990(13) 90.054(12)
V = 293.43(8)
unit cell:
8.3709(8) 5.9222(6) 5.9190(12)
90.0 90.026(11) 90.0
V = 293.43(7)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.034990 -0.084222 0.069151 ( 0.000012 0.000019 0.000022 )
-0.008099 -0.071780 -0.095348 ( 0.000011 0.000018 0.000020 )
0.076850 -0.045786 0.021413 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007196 0.000010 -0.000002 ( 0.000002 0.000002 0.000002 )
0.000010 0.014342 0.000040 ( 0.000002 0.000004 0.000003 )
-0.000002 0.000040 0.014332 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.034990 -0.084222 0.069151 ( 0.000012 0.000019 0.000022 )
-0.008099 -0.071780 -0.095348 ( 0.000011 0.000018 0.000020 )
0.076850 -0.045786 0.021413 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007188 0.000000 0.000005 ( 0.000001 0.000000 0.000002 )
0.000000 0.014362 0.000000 ( 0.000000 0.000003 0.000000 )
0.000005 0.000000 0.014378 ( 0.000002 0.000000 0.000006 )
UB fit with 415 obs out of 415 (total:415,skipped:0) (100.00%)
unit cell:
8.3616(12) 5.9228(9) 5.9249(10)
90.158(13) 89.990(13) 90.054(12)
V = 293.43(8)
unit cell:
8.3709(8) 5.9222(6) 5.9190(12)
90.0 90.026(11) 90.0
V = 293.43(7)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= -57.13 ph= -150.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=94, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=94, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=94, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=94, width=1.000
- Required frames: #=25, start=76, end=100,
- Adjusted required frames (end): #=25, start=70, end=94,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_70.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_7_70.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_70.rpb
4 of 422 peaks identified as outliers and rejected
418 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_7"
418 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_7.tabbin file
418 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_7.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.81- 1.41 | 42 | 1.066 ( 0.164) | 1.300 ( 0.681) | 1.465 ( 0.958) |
1.41- 1.17 | 42 | 1.085 ( 0.067) | 1.159 ( 0.376) | 1.067 ( 0.454) |
1.17- 0.98 | 42 | 1.103 ( 0.068) | 1.080 ( 0.107) | 1.164 ( 0.462) |
0.98- 0.92 | 42 | 1.145 ( 0.044) | 1.099 ( 0.103) | 1.098 ( 0.417) |
0.92- 0.82 | 42 | 1.172 ( 0.053) | 1.097 ( 0.118) | 1.208 ( 0.493) |
0.82- 0.76 | 42 | 1.177 ( 0.063) | 1.087 ( 0.121) | 1.273 ( 0.469) |
0.76- 0.71 | 42 | 1.212 ( 0.059) | 1.100 ( 0.155) | 1.309 ( 0.458) |
0.71- 0.67 | 42 | 1.215 ( 0.069) | 1.130 ( 0.133) | 1.368 ( 0.469) |
0.67- 0.62 | 42 | 1.223 ( 0.077) | 1.206 ( 0.132) | 1.370 ( 0.479) |
0.62- 0.59 | 40 | 1.254 ( 0.105) | 1.137 ( 0.126) | 1.580 ( 0.577) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.81- 0.59 | 418 | 1.165 ( 0.103) | 1.139 ( 0.279) | 1.289 ( 0.565) |
Optimal grid size for profile fitting: 9 x 9
*** 3D peak analysis started - run 8 ***
Run 8 Omega scan: (-41.000 - 59.000,100 frames, 5.500 sec) at th=30.795, ka=-57.000,ph=120.000
HKL list info: 1479 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= -57.13 ph= 120.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_8_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_76.rpb
4 of 438 peaks identified as outliers and rejected
434 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_8"
434 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_8.tabbin file
434 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_8.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.79- 1.60 | 43 | 1.043 ( 0.257) | 1.283 ( 0.744) | 1.576 ( 1.254) |
1.60- 1.17 | 43 | 1.058 ( 0.066) | 1.105 ( 0.268) | 1.121 ( 0.479) |
1.17- 1.02 | 43 | 1.111 ( 0.063) | 1.084 ( 0.085) | 1.160 ( 0.510) |
1.02- 0.92 | 43 | 1.114 ( 0.060) | 1.095 ( 0.099) | 1.095 ( 0.487) |
0.92- 0.84 | 43 | 1.156 ( 0.095) | 1.063 ( 0.114) | 1.291 ( 0.613) |
0.82- 0.76 | 43 | 1.164 ( 0.079) | 1.083 ( 0.096) | 1.195 ( 0.421) |
0.76- 0.72 | 43 | 1.188 ( 0.057) | 1.095 ( 0.088) | 1.224 ( 0.501) |
0.72- 0.67 | 43 | 1.171 ( 0.065) | 1.071 ( 0.072) | 1.185 ( 0.425) |
0.67- 0.64 | 43 | 1.191 ( 0.073) | 1.135 ( 0.143) | 1.210 ( 0.462) |
0.64- 0.59 | 47 | 1.227 ( 0.109) | 1.085 ( 0.142) | 1.408 ( 0.575) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.79- 0.59 | 434 | 1.143 ( 0.123) | 1.110 ( 0.274) | 1.248 ( 0.634) |
Optimal grid size for profile fitting: 9 x 9
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_8"
UB fit with 432 obs out of 434 (total:434,skipped:0) (99.54%)
UB - matrix:
-0.035169 -0.084449 0.069196 ( 0.000013 0.000022 0.000017 )
-0.008139 -0.071974 -0.095444 ( 0.000013 0.000022 0.000017 )
0.076784 -0.045958 0.021316 ( 0.000017 0.000029 0.000023 )
M - matrix:
0.007199 0.000027 -0.000020 ( 0.000003 0.000003 0.000002 )
0.000027 0.014424 0.000046 ( 0.000003 0.000006 0.000003 )
-0.000020 0.000046 0.014352 ( 0.000002 0.000003 0.000004 )
unit cell:
8.3598(17) 5.9059(10) 5.9208(10)
90.185(14) 89.886(15) 90.152(15)
V = 292.32(9)
OTKP changes: 432 1 1 1
OTKP changes: 432 1 1 1
OTKP changes: 432 1 1 1
No constraint
UB - matrix:
-0.035207 -0.084308 0.069312 ( 0.000011 0.000020 0.000016 )
-0.008242 -0.071758 -0.095263 ( 0.000011 0.000019 0.000015 )
0.076552 -0.046189 0.021558 ( 0.000012 0.000021 0.000016 )
M - matrix:
0.007168 0.000024 -0.000005 ( 0.000002 0.000002 0.000002 )
0.000024 0.014390 -0.000003 ( 0.000002 0.000005 0.000003 )
-0.000005 -0.000003 0.014344 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.035207 -0.084308 0.069312 ( 0.000011 0.000020 0.000016 )
-0.008242 -0.071758 -0.095263 ( 0.000011 0.000019 0.000015 )
0.076552 -0.046189 0.021558 ( 0.000012 0.000021 0.000016 )
M - matrix:
0.007179 0.000000 0.000005 ( 0.000002 0.000000 0.000002 )
0.000000 0.014337 0.000000 ( 0.000000 0.000005 0.000000 )
0.000005 0.000000 0.014359 ( 0.000002 0.000000 0.000003 )
UB fit with 433 obs out of 434 (total:434,skipped:0) (99.77%)
unit cell:
8.3780(12) 5.9128(9) 5.9224(8)
89.986(12) 89.973(12) 90.134(12)
V = 293.38(7)
unit cell:
8.3697(9) 5.9228(11) 5.9183(6)
90.0 90.027(14) 90.0
V = 293.38(7)
*** 3D peak analysis started - run 8 (2nd cycle) ***
Run 8 Omega scan: (-41.000 - 59.000,100 frames, 5.500 sec) at th=30.795, ka=-57.000,ph=120.000
HKL list info: 1477 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.035207 -0.084308 0.069312 ( 0.000011 0.000020 0.000016 )
-0.008242 -0.071758 -0.095263 ( 0.000011 0.000019 0.000015 )
0.076552 -0.046189 0.021558 ( 0.000012 0.000021 0.000016 )
M - matrix:
0.007168 0.000024 -0.000005 ( 0.000002 0.000002 0.000002 )
0.000024 0.014390 -0.000003 ( 0.000002 0.000005 0.000003 )
-0.000005 -0.000003 0.014344 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.035207 -0.084308 0.069312 ( 0.000011 0.000020 0.000016 )
-0.008242 -0.071758 -0.095263 ( 0.000011 0.000019 0.000015 )
0.076552 -0.046189 0.021558 ( 0.000012 0.000021 0.000016 )
M - matrix:
0.007179 0.000000 0.000005 ( 0.000002 0.000000 0.000002 )
0.000000 0.014337 0.000000 ( 0.000000 0.000005 0.000000 )
0.000005 0.000000 0.014359 ( 0.000002 0.000000 0.000003 )
UB fit with 433 obs out of 434 (total:434,skipped:0) (99.77%)
unit cell:
8.3780(12) 5.9128(9) 5.9224(8)
89.986(12) 89.973(12) 90.134(12)
V = 293.38(7)
unit cell:
8.3697(9) 5.9228(11) 5.9183(6)
90.0 90.027(14) 90.0
V = 293.38(7)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.035207 -0.084308 0.069312 ( 0.000011 0.000020 0.000016 )
-0.008242 -0.071758 -0.095263 ( 0.000011 0.000019 0.000015 )
0.076552 -0.046189 0.021558 ( 0.000012 0.000021 0.000016 )
M - matrix:
0.007168 0.000024 -0.000005 ( 0.000002 0.000002 0.000002 )
0.000024 0.014390 -0.000003 ( 0.000002 0.000005 0.000003 )
-0.000005 -0.000003 0.014344 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.035207 -0.084308 0.069312 ( 0.000011 0.000020 0.000016 )
-0.008242 -0.071758 -0.095263 ( 0.000011 0.000019 0.000015 )
0.076552 -0.046189 0.021558 ( 0.000012 0.000021 0.000016 )
M - matrix:
0.007179 0.000000 0.000005 ( 0.000002 0.000000 0.000002 )
0.000000 0.014337 0.000000 ( 0.000000 0.000005 0.000000 )
0.000005 0.000000 0.014359 ( 0.000002 0.000000 0.000003 )
UB fit with 433 obs out of 434 (total:434,skipped:0) (99.77%)
unit cell:
8.3780(12) 5.9128(9) 5.9224(8)
89.986(12) 89.973(12) 90.134(12)
V = 293.38(7)
unit cell:
8.3697(9) 5.9228(11) 5.9183(6)
90.0 90.027(14) 90.0
V = 293.38(7)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= -57.13 ph= 120.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_8_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_76.rpb
2 of 439 peaks identified as outliers and rejected
437 peaks stored in the peak table
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_8"
437 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_8.tabbin file
437 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_8.inc
Profile size analysis (per resolution)
| Average profile size - assuming Gaussian shape (in degrees) |
Resolution | # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.83- 1.61 | 44 | 1.044 ( 0.252) | 1.348 ( 0.818) | 1.572 ( 1.105) |
1.61- 1.17 | 44 | 1.063 ( 0.077) | 1.082 ( 0.094) | 1.157 ( 0.451) |
1.17- 1.02 | 44 | 1.097 ( 0.074) | 1.061 ( 0.108) | 1.132 ( 0.498) |
1.01- 0.92 | 44 | 1.126 ( 0.066) | 1.095 ( 0.085) | 1.165 ( 0.526) |
0.92- 0.82 | 44 | 1.141 ( 0.068) | 1.070 ( 0.097) | 1.229 ( 0.470) |
0.82- 0.76 | 44 | 1.174 ( 0.077) | 1.092 ( 0.094) | 1.174 ( 0.406) |
0.76- 0.71 | 44 | 1.174 ( 0.058) | 1.110 ( 0.092) | 1.239 ( 0.494) |
0.71- 0.67 | 44 | 1.170 ( 0.067) | 1.065 ( 0.074) | 1.205 ( 0.394) |
0.67- 0.62 | 44 | 1.204 ( 0.075) | 1.122 ( 0.143) | 1.161 ( 0.513) |
0.62- 0.59 | 41 | 1.235 ( 0.116) | 1.107 ( 0.163) | 1.385 ( 0.544) |
------------ | ------------ | ------------------- | ------------------- | ------------------- |
4.83- 0.59 | 437 | 1.142 ( 0.122) | 1.115 ( 0.291) | 1.241 ( 0.588) |
Optimal grid size for profile fitting: 9 x 9
Profile size analysis (per incidence angle)
Incidence | Average profile size - assuming Gaussian shape (in degrees) |
angle (deg)| # of peaks | sig_e1 (stddev) | sig_e2 (stddev) | sig_e3 (stddev) |
---------- | ------------ | ------------------- | ------------------- | ------------------- |
0-13.0 | 354 | 1.144 ( 0.119) | 1.240 ( 0.407) | 1.294 ( 0.646) |
13.0-18.6 | 354 | 1.138 ( 0.114) | 1.178 ( 0.288) | 1.286 ( 0.643) |
18.6-22.9 | 354 | 1.145 ( 0.095) | 1.203 ( 0.351) | 1.295 ( 0.698) |
22.9-27.1 | 354 | 1.133 ( 0.096) | 1.161 ( 0.288) | 1.215 ( 0.568) |
27.1-30.3 | 354 | 1.132 ( 0.101) | 1.145 ( 0.261) | 1.202 ( 0.443) |
30.3-33.6 | 354 | 1.143 ( 0.092) | 1.129 ( 0.240) | 1.205 ( 0.439) |
33.6-37.0 | 354 | 1.140 ( 0.101) | 1.103 ( 0.163) | 1.177 ( 0.433) |
37.0-39.7 | 354 | 1.151 ( 0.114) | 1.098 ( 0.223) | 1.258 ( 0.524) |
39.7-42.6 | 354 | 1.160 ( 0.118) | 1.101 ( 0.257) | 1.215 ( 0.515) |
42.7-50.4 | 358 | 1.212 ( 0.150) | 1.115 ( 0.247) | 1.255 ( 0.492) |
---------- | ------------ | ------------------- | ------------------- | ------------------- |
0-50.4 | 3544 | 1.150 ( 0.113) | 1.147 ( 0.284) | 1.240 ( 0.549) |
Fitted profile normalization line parameters
e1 dimension: a=0.0021 b=0.96
e2 dimension: a=-0.0011 b=1.02
e3 dimension: a=-0.0020 b=1.09
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_1"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_2"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_3"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_4"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_5"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_6"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_7"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_8"
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a_proffitpeak"
Maximum peak integral for reflections I/sig<= 8 - raw: 7173 lp-corr: 5397
Maximum peak integral for reflections I/sig<= 100 - raw: 464503 lp-corr: 681862
Maximum peak integral for reflections I/sig<= 10000 - raw: 22731636 lp-corr: 2861120
PROFFITPEAK - Finished at Thu Jul 05 12:04:50 2018
PROFFITMAIN - Started at Thu Jul 05 12:04:50 2018
OTKP changes: 3536 2 4 7
OTKP changes: 3536 2 4 7
OTKP changes: 3536 2 4 7
No constraint
UB - matrix:
-0.034877 -0.084379 0.069342 ( 0.000005 0.000008 0.000008 )
-0.008059 -0.071778 -0.095381 ( 0.000004 0.000006 0.000006 )
0.076944 -0.045788 0.021553 ( 0.000005 0.000008 0.000007 )
M - matrix:
0.007202 -0.000002 0.000009 ( 0.000001 0.000001 0.000001 )
-0.000002 0.014369 0.000008 ( 0.000001 0.000002 0.000001 )
0.000009 0.000008 0.014370 ( 0.000001 0.000001 0.000002 )
Constraint
UB - matrix:
-0.034877 -0.084379 0.069342 ( 0.000005 0.000008 0.000008 )
-0.008059 -0.071778 -0.095381 ( 0.000004 0.000006 0.000006 )
0.076944 -0.045788 0.021553 ( 0.000005 0.000008 0.000007 )
M - matrix:
0.007190 0.000000 0.000004 ( 0.000001 0.000000 0.000001 )
0.000000 0.014377 0.000000 ( 0.000000 0.000001 0.000000 )
0.000004 0.000000 0.014376 ( 0.000001 0.000000 0.000001 )
UB fit with 3539 obs out of 3544 (total:3544,skipped:0) (99.86%)
unit cell:
8.3581(5) 5.9173(4) 5.9169(3)
90.034(5) 90.049(5) 89.990(5)
V = 292.64(3)
unit cell:
8.3640(3) 5.9149(2) 5.9151(2)
90.0 90.020(3) 90.0
V = 292.636(19)
*** 3D integration started - run 1 ***
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= -30.91 ka= -77.13 ph= -120.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_1"
UB fit with 442 obs out of 443 (total:443,skipped:0) (99.77%)
UB - matrix:
-0.034777 -0.084323 0.069399 ( 0.000011 0.000017 0.000019 )
-0.008144 -0.071757 -0.095337 ( 0.000010 0.000016 0.000017 )
0.076746 -0.045832 0.021518 ( 0.000010 0.000016 0.000018 )
M - matrix:
0.007166 -0.000001 0.000014 ( 0.000002 0.000002 0.000002 )
-0.000001 0.014360 0.000003 ( 0.000002 0.000004 0.000003 )
0.000014 0.000003 0.014368 ( 0.000002 0.000003 0.000004 )
unit cell:
8.3792(11) 5.9191(8) 5.9173(8)
90.012(11) 90.081(11) 89.997(11)
V = 293.48(7)
OTKP changes: 442 1 1 1
No constraint
UB - matrix:
-0.034785 -0.084416 0.069357 ( 0.000011 0.000017 0.000019 )
-0.008031 -0.071738 -0.095355 ( 0.000008 0.000013 0.000015 )
0.076874 -0.045784 0.021490 ( 0.000010 0.000016 0.000017 )
M - matrix:
0.007184 -0.000007 0.000005 ( 0.000002 0.000002 0.000002 )
-0.000007 0.014369 0.000002 ( 0.000002 0.000004 0.000003 )
0.000005 0.000002 0.014365 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034785 -0.084416 0.069357 ( 0.000011 0.000017 0.000019 )
-0.008031 -0.071738 -0.095355 ( 0.000008 0.000013 0.000015 )
0.076874 -0.045784 0.021490 ( 0.000010 0.000016 0.000017 )
M - matrix:
0.007182 0.000000 -0.000001 ( 0.000001 0.000000 0.000002 )
0.000000 0.014366 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000001 0.000000 0.014372 ( 0.000002 0.000000 0.000005 )
UB fit with 442 obs out of 443 (total:443,skipped:0) (99.77%)
unit cell:
8.3684(10) 5.9173(8) 5.9181(7)
90.007(11) 90.029(10) 89.960(10)
V = 293.05(6)
unit cell:
8.3696(8) 5.9178(6) 5.9166(9)
90.0 89.997(13) 90.0
V = 293.05(6)
Run 1 Omega scan: (-107.000 - 2.000,109 frames, 5.500 sec) at th=-30.795, ka=-77.000,ph=-120.000
HKL list info: 1603 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.034785 -0.084416 0.069357 ( 0.000011 0.000017 0.000019 )
-0.008031 -0.071738 -0.095355 ( 0.000008 0.000013 0.000015 )
0.076874 -0.045784 0.021490 ( 0.000010 0.000016 0.000017 )
M - matrix:
0.007184 -0.000007 0.000005 ( 0.000002 0.000002 0.000002 )
-0.000007 0.014369 0.000002 ( 0.000002 0.000004 0.000003 )
0.000005 0.000002 0.014365 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034785 -0.084416 0.069357 ( 0.000011 0.000017 0.000019 )
-0.008031 -0.071738 -0.095355 ( 0.000008 0.000013 0.000015 )
0.076874 -0.045784 0.021490 ( 0.000010 0.000016 0.000017 )
M - matrix:
0.007182 0.000000 -0.000001 ( 0.000001 0.000000 0.000002 )
0.000000 0.014366 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000001 0.000000 0.014372 ( 0.000002 0.000000 0.000005 )
UB fit with 442 obs out of 443 (total:443,skipped:0) (99.77%)
unit cell:
8.3684(10) 5.9173(8) 5.9181(7)
90.007(11) 90.029(10) 89.960(10)
V = 293.05(6)
unit cell:
8.3696(8) 5.9178(6) 5.9166(9)
90.0 89.997(13) 90.0
V = 293.05(6)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.034785 -0.084416 0.069357 ( 0.000011 0.000017 0.000019 )
-0.008031 -0.071738 -0.095355 ( 0.000008 0.000013 0.000015 )
0.076874 -0.045784 0.021490 ( 0.000010 0.000016 0.000017 )
M - matrix:
0.007184 -0.000007 0.000005 ( 0.000002 0.000002 0.000002 )
-0.000007 0.014369 0.000002 ( 0.000002 0.000004 0.000003 )
0.000005 0.000002 0.014365 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034785 -0.084416 0.069357 ( 0.000011 0.000017 0.000019 )
-0.008031 -0.071738 -0.095355 ( 0.000008 0.000013 0.000015 )
0.076874 -0.045784 0.021490 ( 0.000010 0.000016 0.000017 )
M - matrix:
0.007182 0.000000 -0.000001 ( 0.000001 0.000000 0.000002 )
0.000000 0.014366 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000001 0.000000 0.014372 ( 0.000002 0.000000 0.000005 )
UB fit with 442 obs out of 443 (total:443,skipped:0) (99.77%)
unit cell:
8.3684(10) 5.9173(8) 5.9181(7)
90.007(11) 90.029(10) 89.960(10)
V = 293.05(6)
unit cell:
8.3696(8) 5.9178(6) 5.9166(9)
90.0 89.997(13) 90.0
V = 293.05(6)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
No constraint
UB - matrix:
-0.034785 -0.084416 0.069357 ( 0.000011 0.000017 0.000019 )
-0.008031 -0.071738 -0.095355 ( 0.000008 0.000013 0.000015 )
0.076874 -0.045784 0.021490 ( 0.000010 0.000016 0.000017 )
M - matrix:
0.007184 -0.000007 0.000005 ( 0.000002 0.000002 0.000002 )
-0.000007 0.014369 0.000002 ( 0.000002 0.000004 0.000003 )
0.000005 0.000002 0.014365 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034785 -0.084416 0.069357 ( 0.000011 0.000017 0.000019 )
-0.008031 -0.071738 -0.095355 ( 0.000008 0.000013 0.000015 )
0.076874 -0.045784 0.021490 ( 0.000010 0.000016 0.000017 )
M - matrix:
0.007182 0.000000 -0.000001 ( 0.000001 0.000000 0.000002 )
0.000000 0.014366 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000001 0.000000 0.014372 ( 0.000002 0.000000 0.000005 )
UB fit with 442 obs out of 443 (total:443,skipped:0) (99.77%)
unit cell:
8.3684(10) 5.9173(8) 5.9181(7)
90.007(11) 90.029(10) 89.960(10)
V = 293.05(6)
unit cell:
8.3696(8) 5.9178(6) 5.9166(9)
90.0 89.997(13) 90.0
V = 293.05(6)
*** End best per run unit cell (run 1) *******
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_1"
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= -30.91 ka= -77.13 ph= -120.00
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_76.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=101, end=125,
- Adjusted required frames (end): #=25, start=85, end=109,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_85.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_1_85.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_1_85.rpb
*** 3D integration started - run 2 ***
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= -30.91 ka= -77.13 ph= -150.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_2"
UB fit with 441 obs out of 441 (total:441,skipped:0) (100.00%)
UB - matrix:
-0.034707 -0.084472 0.069300 ( 0.000011 0.000021 0.000022 )
-0.008118 -0.071759 -0.095309 ( 0.000009 0.000018 0.000019 )
0.076785 -0.045613 0.021509 ( 0.000009 0.000017 0.000018 )
M - matrix:
0.007166 0.000012 0.000020 ( 0.000002 0.000002 0.000002 )
0.000012 0.014366 0.000004 ( 0.000002 0.000005 0.000003 )
0.000020 0.000004 0.014349 ( 0.000002 0.000003 0.000005 )
unit cell:
8.3788(11) 5.9179(9) 5.9214(9)
90.017(13) 90.114(12) 90.067(11)
V = 293.61(8)
OTKP changes: 441 1 1 1
OTKP changes: 441 1 1 1
OTKP changes: 441 1 1 1
No constraint
UB - matrix:
-0.034666 -0.084525 0.069177 ( 0.000011 0.000021 0.000022 )
-0.007977 -0.071601 -0.095303 ( 0.000007 0.000014 0.000015 )
0.076860 -0.045595 0.021431 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007173 -0.000003 0.000009 ( 0.000002 0.000002 0.000002 )
-0.000003 0.014350 -0.000000 ( 0.000002 0.000004 0.000003 )
0.000009 -0.000000 0.014327 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034666 -0.084525 0.069177 ( 0.000011 0.000021 0.000022 )
-0.007977 -0.071601 -0.095303 ( 0.000007 0.000014 0.000015 )
0.076860 -0.045595 0.021431 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007172 0.000000 0.000005 ( 0.000001 0.000000 0.000002 )
0.000000 0.014342 0.000000 ( 0.000000 0.000004 0.000000 )
0.000005 0.000000 0.014338 ( 0.000002 0.000000 0.000006 )
UB fit with 441 obs out of 441 (total:441,skipped:0) (100.00%)
unit cell:
8.3750(10) 5.9211(9) 5.9258(8)
89.998(12) 90.053(11) 89.982(11)
V = 293.85(7)
unit cell:
8.3756(7) 5.9228(7) 5.9236(11)
90.0 90.029(10) 90.0
V = 293.85(7)
Run 2 Omega scan: (-107.000 - 2.000,109 frames, 5.500 sec) at th=-30.795, ka=-77.000,ph=-150.000
HKL list info: 1602 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.034666 -0.084525 0.069177 ( 0.000011 0.000021 0.000022 )
-0.007977 -0.071601 -0.095303 ( 0.000007 0.000014 0.000015 )
0.076860 -0.045595 0.021431 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007173 -0.000003 0.000009 ( 0.000002 0.000002 0.000002 )
-0.000003 0.014350 -0.000000 ( 0.000002 0.000004 0.000003 )
0.000009 -0.000000 0.014327 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034666 -0.084525 0.069177 ( 0.000011 0.000021 0.000022 )
-0.007977 -0.071601 -0.095303 ( 0.000007 0.000014 0.000015 )
0.076860 -0.045595 0.021431 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007172 0.000000 0.000005 ( 0.000001 0.000000 0.000002 )
0.000000 0.014342 0.000000 ( 0.000000 0.000004 0.000000 )
0.000005 0.000000 0.014338 ( 0.000002 0.000000 0.000006 )
UB fit with 441 obs out of 441 (total:441,skipped:0) (100.00%)
unit cell:
8.3750(10) 5.9211(9) 5.9258(8)
89.998(12) 90.053(11) 89.982(11)
V = 293.85(7)
unit cell:
8.3756(7) 5.9228(7) 5.9236(11)
90.0 90.029(10) 90.0
V = 293.85(7)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.034666 -0.084525 0.069177 ( 0.000011 0.000021 0.000022 )
-0.007977 -0.071601 -0.095303 ( 0.000007 0.000014 0.000015 )
0.076860 -0.045595 0.021431 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007173 -0.000003 0.000009 ( 0.000002 0.000002 0.000002 )
-0.000003 0.014350 -0.000000 ( 0.000002 0.000004 0.000003 )
0.000009 -0.000000 0.014327 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034666 -0.084525 0.069177 ( 0.000011 0.000021 0.000022 )
-0.007977 -0.071601 -0.095303 ( 0.000007 0.000014 0.000015 )
0.076860 -0.045595 0.021431 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007172 0.000000 0.000005 ( 0.000001 0.000000 0.000002 )
0.000000 0.014342 0.000000 ( 0.000000 0.000004 0.000000 )
0.000005 0.000000 0.014338 ( 0.000002 0.000000 0.000006 )
UB fit with 441 obs out of 441 (total:441,skipped:0) (100.00%)
unit cell:
8.3750(10) 5.9211(9) 5.9258(8)
89.998(12) 90.053(11) 89.982(11)
V = 293.85(7)
unit cell:
8.3756(7) 5.9228(7) 5.9236(11)
90.0 90.029(10) 90.0
V = 293.85(7)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 2) *******
No constraint
UB - matrix:
-0.034666 -0.084525 0.069177 ( 0.000011 0.000021 0.000022 )
-0.007977 -0.071601 -0.095303 ( 0.000007 0.000014 0.000015 )
0.076860 -0.045595 0.021431 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007173 -0.000003 0.000009 ( 0.000002 0.000002 0.000002 )
-0.000003 0.014350 -0.000000 ( 0.000002 0.000004 0.000003 )
0.000009 -0.000000 0.014327 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034666 -0.084525 0.069177 ( 0.000011 0.000021 0.000022 )
-0.007977 -0.071601 -0.095303 ( 0.000007 0.000014 0.000015 )
0.076860 -0.045595 0.021431 ( 0.000009 0.000017 0.000017 )
M - matrix:
0.007172 0.000000 0.000005 ( 0.000001 0.000000 0.000002 )
0.000000 0.014342 0.000000 ( 0.000000 0.000004 0.000000 )
0.000005 0.000000 0.014338 ( 0.000002 0.000000 0.000006 )
UB fit with 441 obs out of 441 (total:441,skipped:0) (100.00%)
unit cell:
8.3750(10) 5.9211(9) 5.9258(8)
89.998(12) 90.053(11) 89.982(11)
V = 293.85(7)
unit cell:
8.3756(7) 5.9228(7) 5.9236(11)
90.0 90.029(10) 90.0
V = 293.85(7)
*** End best per run unit cell (run 2) *******
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_2"
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= -30.91 ka= -77.13 ph= -150.00
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_76.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=101, end=125,
- Adjusted required frames (end): #=25, start=85, end=109,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_85.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_2_85.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_2_85.rpb
*** 3D integration started - run 3 ***
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= -57.13 ph= -60.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_3"
UB fit with 441 obs out of 441 (total:441,skipped:0) (100.00%)
UB - matrix:
-0.035028 -0.083932 0.069420 ( 0.000019 0.000026 0.000017 )
-0.008032 -0.071827 -0.095325 ( 0.000015 0.000020 0.000013 )
0.076805 -0.046379 0.021637 ( 0.000017 0.000024 0.000015 )
M - matrix:
0.007190 -0.000045 -0.000004 ( 0.000003 0.000003 0.000002 )
-0.000045 0.014355 0.000017 ( 0.000003 0.000006 0.000003 )
-0.000004 0.000017 0.014374 ( 0.000002 0.000003 0.000004 )
unit cell:
8.3648(17) 5.9202(10) 5.9162(9)
90.067(14) 89.977(15) 89.745(15)
V = 292.97(9)
OTKP changes: 441 1 1 1
OTKP changes: 441 1 1 1
OTKP changes: 441 1 1 1
No constraint
UB - matrix:
-0.035071 -0.083896 0.069394 ( 0.000019 0.000026 0.000017 )
-0.008041 -0.071805 -0.095267 ( 0.000015 0.000020 0.000013 )
0.076824 -0.046326 0.021623 ( 0.000017 0.000023 0.000015 )
M - matrix:
0.007197 -0.000039 -0.000006 ( 0.000003 0.000003 0.000002 )
-0.000039 0.014341 0.000017 ( 0.000003 0.000006 0.000003 )
-0.000006 0.000017 0.014359 ( 0.000002 0.000003 0.000003 )
Constraint
UB - matrix:
-0.035071 -0.083896 0.069394 ( 0.000019 0.000026 0.000017 )
-0.008041 -0.071805 -0.095267 ( 0.000015 0.000020 0.000013 )
0.076824 -0.046326 0.021623 ( 0.000017 0.000023 0.000015 )
M - matrix:
0.007179 0.000000 0.000006 ( 0.000003 0.000000 0.000002 )
0.000000 0.014354 0.000000 ( 0.000000 0.000004 0.000000 )
0.000006 0.000000 0.014359 ( 0.000002 0.000000 0.000002 )
UB fit with 441 obs out of 441 (total:441,skipped:0) (100.00%)
unit cell:
8.3612(16) 5.9231(10) 5.9193(9)
90.068(13) 89.964(14) 89.779(15)
V = 293.15(9)
unit cell:
8.3693(19) 5.9188(9) 5.9179(5)
90.0 90.032(11) 90.0
V = 293.15(8)
Run 3 Omega scan: (-41.000 - 59.000,100 frames, 5.500 sec) at th=30.795, ka=-57.000,ph=-60.000
HKL list info: 1466 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.035071 -0.083896 0.069394 ( 0.000019 0.000026 0.000017 )
-0.008041 -0.071805 -0.095267 ( 0.000015 0.000020 0.000013 )
0.076824 -0.046326 0.021623 ( 0.000017 0.000023 0.000015 )
M - matrix:
0.007197 -0.000039 -0.000006 ( 0.000003 0.000003 0.000002 )
-0.000039 0.014341 0.000017 ( 0.000003 0.000006 0.000003 )
-0.000006 0.000017 0.014359 ( 0.000002 0.000003 0.000003 )
Constraint
UB - matrix:
-0.035071 -0.083896 0.069394 ( 0.000019 0.000026 0.000017 )
-0.008041 -0.071805 -0.095267 ( 0.000015 0.000020 0.000013 )
0.076824 -0.046326 0.021623 ( 0.000017 0.000023 0.000015 )
M - matrix:
0.007179 0.000000 0.000006 ( 0.000003 0.000000 0.000002 )
0.000000 0.014354 0.000000 ( 0.000000 0.000004 0.000000 )
0.000006 0.000000 0.014359 ( 0.000002 0.000000 0.000002 )
UB fit with 441 obs out of 441 (total:441,skipped:0) (100.00%)
unit cell:
8.3612(16) 5.9231(10) 5.9193(9)
90.068(13) 89.964(14) 89.779(15)
V = 293.15(9)
unit cell:
8.3693(19) 5.9188(9) 5.9179(5)
90.0 90.032(11) 90.0
V = 293.15(8)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.035071 -0.083896 0.069394 ( 0.000019 0.000026 0.000017 )
-0.008041 -0.071805 -0.095267 ( 0.000015 0.000020 0.000013 )
0.076824 -0.046326 0.021623 ( 0.000017 0.000023 0.000015 )
M - matrix:
0.007197 -0.000039 -0.000006 ( 0.000003 0.000003 0.000002 )
-0.000039 0.014341 0.000017 ( 0.000003 0.000006 0.000003 )
-0.000006 0.000017 0.014359 ( 0.000002 0.000003 0.000003 )
Constraint
UB - matrix:
-0.035071 -0.083896 0.069394 ( 0.000019 0.000026 0.000017 )
-0.008041 -0.071805 -0.095267 ( 0.000015 0.000020 0.000013 )
0.076824 -0.046326 0.021623 ( 0.000017 0.000023 0.000015 )
M - matrix:
0.007179 0.000000 0.000006 ( 0.000003 0.000000 0.000002 )
0.000000 0.014354 0.000000 ( 0.000000 0.000004 0.000000 )
0.000006 0.000000 0.014359 ( 0.000002 0.000000 0.000002 )
UB fit with 441 obs out of 441 (total:441,skipped:0) (100.00%)
unit cell:
8.3612(16) 5.9231(10) 5.9193(9)
90.068(13) 89.964(14) 89.779(15)
V = 293.15(9)
unit cell:
8.3693(19) 5.9188(9) 5.9179(5)
90.0 90.032(11) 90.0
V = 293.15(8)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 3) *******
No constraint
UB - matrix:
-0.035071 -0.083896 0.069394 ( 0.000019 0.000026 0.000017 )
-0.008041 -0.071805 -0.095267 ( 0.000015 0.000020 0.000013 )
0.076824 -0.046326 0.021623 ( 0.000017 0.000023 0.000015 )
M - matrix:
0.007197 -0.000039 -0.000006 ( 0.000003 0.000003 0.000002 )
-0.000039 0.014341 0.000017 ( 0.000003 0.000006 0.000003 )
-0.000006 0.000017 0.014359 ( 0.000002 0.000003 0.000003 )
Constraint
UB - matrix:
-0.035071 -0.083896 0.069394 ( 0.000019 0.000026 0.000017 )
-0.008041 -0.071805 -0.095267 ( 0.000015 0.000020 0.000013 )
0.076824 -0.046326 0.021623 ( 0.000017 0.000023 0.000015 )
M - matrix:
0.007179 0.000000 0.000006 ( 0.000003 0.000000 0.000002 )
0.000000 0.014354 0.000000 ( 0.000000 0.000004 0.000000 )
0.000006 0.000000 0.014359 ( 0.000002 0.000000 0.000002 )
UB fit with 441 obs out of 441 (total:441,skipped:0) (100.00%)
unit cell:
8.3612(16) 5.9231(10) 5.9193(9)
90.068(13) 89.964(14) 89.779(15)
V = 293.15(9)
unit cell:
8.3693(19) 5.9188(9) 5.9179(5)
90.0 90.032(11) 90.0
V = 293.15(8)
*** End best per run unit cell (run 3) *******
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_3"
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= -57.13 ph= -60.00
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_3_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_3_76.rpb
*** 3D integration started - run 4 ***
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= 56.87 ph= 90.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_4"
UB fit with 445 obs out of 445 (total:445,skipped:0) (100.00%)
UB - matrix:
-0.034916 -0.084256 0.069277 ( 0.000014 0.000013 0.000019 )
-0.008111 -0.071926 -0.095302 ( 0.000019 0.000017 0.000025 )
0.076890 -0.045861 0.021680 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007197 -0.000001 0.000021 ( 0.000002 0.000002 0.000003 )
-0.000001 0.014376 0.000023 ( 0.000002 0.000003 0.000003 )
0.000021 0.000023 0.014352 ( 0.000003 0.000003 0.000006 )
unit cell:
8.3609(12) 5.9158(9) 5.9208(10)
90.093(13) 90.119(13) 89.994(12)
V = 292.85(8)
OTKP changes: 445 1 1 1
OTKP changes: 445 1 1 1
OTKP changes: 445 1 1 1
No constraint
UB - matrix:
-0.034966 -0.084285 0.069225 ( 0.000014 0.000013 0.000019 )
-0.008096 -0.071905 -0.095242 ( 0.000018 0.000017 0.000024 )
0.076888 -0.045757 0.021708 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007200 0.000011 0.000020 ( 0.000002 0.000002 0.000002 )
0.000011 0.014368 0.000020 ( 0.000002 0.000003 0.000003 )
0.000020 0.000020 0.014334 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.034966 -0.084285 0.069225 ( 0.000014 0.000013 0.000019 )
-0.008096 -0.071905 -0.095242 ( 0.000018 0.000017 0.000024 )
0.076888 -0.045757 0.021708 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007180 0.000000 0.000006 ( 0.000003 0.000000 0.000003 )
0.000000 0.014371 0.000000 ( 0.000000 0.000003 0.000000 )
0.000006 0.000000 0.014359 ( 0.000003 0.000000 0.000005 )
UB fit with 445 obs out of 445 (total:445,skipped:0) (100.00%)
unit cell:
8.3592(12) 5.9174(9) 5.9244(10)
90.081(13) 90.111(13) 90.063(12)
V = 293.05(8)
unit cell:
8.3698(19) 5.9159(6) 5.9184(11)
90.0 90.037(19) 90.0
V = 293.05(9)
Run 4 Omega scan: (3.000 - 103.000,100 frames, 5.500 sec) at th=30.795, ka=57.000,ph=90.000
HKL list info: 1462 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.034966 -0.084285 0.069225 ( 0.000014 0.000013 0.000019 )
-0.008096 -0.071905 -0.095242 ( 0.000018 0.000017 0.000024 )
0.076888 -0.045757 0.021708 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007200 0.000011 0.000020 ( 0.000002 0.000002 0.000002 )
0.000011 0.014368 0.000020 ( 0.000002 0.000003 0.000003 )
0.000020 0.000020 0.014334 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.034966 -0.084285 0.069225 ( 0.000014 0.000013 0.000019 )
-0.008096 -0.071905 -0.095242 ( 0.000018 0.000017 0.000024 )
0.076888 -0.045757 0.021708 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007180 0.000000 0.000006 ( 0.000003 0.000000 0.000003 )
0.000000 0.014371 0.000000 ( 0.000000 0.000003 0.000000 )
0.000006 0.000000 0.014359 ( 0.000003 0.000000 0.000005 )
UB fit with 445 obs out of 445 (total:445,skipped:0) (100.00%)
unit cell:
8.3592(12) 5.9174(9) 5.9244(10)
90.081(13) 90.111(13) 90.063(12)
V = 293.05(8)
unit cell:
8.3698(19) 5.9159(6) 5.9184(11)
90.0 90.037(19) 90.0
V = 293.05(9)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.034966 -0.084285 0.069225 ( 0.000014 0.000013 0.000019 )
-0.008096 -0.071905 -0.095242 ( 0.000018 0.000017 0.000024 )
0.076888 -0.045757 0.021708 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007200 0.000011 0.000020 ( 0.000002 0.000002 0.000002 )
0.000011 0.014368 0.000020 ( 0.000002 0.000003 0.000003 )
0.000020 0.000020 0.014334 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.034966 -0.084285 0.069225 ( 0.000014 0.000013 0.000019 )
-0.008096 -0.071905 -0.095242 ( 0.000018 0.000017 0.000024 )
0.076888 -0.045757 0.021708 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007180 0.000000 0.000006 ( 0.000003 0.000000 0.000003 )
0.000000 0.014371 0.000000 ( 0.000000 0.000003 0.000000 )
0.000006 0.000000 0.014359 ( 0.000003 0.000000 0.000005 )
UB fit with 445 obs out of 445 (total:445,skipped:0) (100.00%)
unit cell:
8.3592(12) 5.9174(9) 5.9244(10)
90.081(13) 90.111(13) 90.063(12)
V = 293.05(8)
unit cell:
8.3698(19) 5.9159(6) 5.9184(11)
90.0 90.037(19) 90.0
V = 293.05(9)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 4) *******
No constraint
UB - matrix:
-0.034966 -0.084285 0.069225 ( 0.000014 0.000013 0.000019 )
-0.008096 -0.071905 -0.095242 ( 0.000018 0.000017 0.000024 )
0.076888 -0.045757 0.021708 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007200 0.000011 0.000020 ( 0.000002 0.000002 0.000002 )
0.000011 0.014368 0.000020 ( 0.000002 0.000003 0.000003 )
0.000020 0.000020 0.014334 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.034966 -0.084285 0.069225 ( 0.000014 0.000013 0.000019 )
-0.008096 -0.071905 -0.095242 ( 0.000018 0.000017 0.000024 )
0.076888 -0.045757 0.021708 ( 0.000012 0.000011 0.000016 )
M - matrix:
0.007180 0.000000 0.000006 ( 0.000003 0.000000 0.000003 )
0.000000 0.014371 0.000000 ( 0.000000 0.000003 0.000000 )
0.000006 0.000000 0.014359 ( 0.000003 0.000000 0.000005 )
UB fit with 445 obs out of 445 (total:445,skipped:0) (100.00%)
unit cell:
8.3592(12) 5.9174(9) 5.9244(10)
90.081(13) 90.111(13) 90.063(12)
V = 293.05(8)
unit cell:
8.3698(19) 5.9159(6) 5.9184(11)
90.0 90.037(19) 90.0
V = 293.05(9)
*** End best per run unit cell (run 4) *******
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_4"
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= 56.87 ph= 90.00
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_4_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_4_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_4_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_4_76.rpb
*** 3D integration started - run 5 ***
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= 76.87 ph= 150.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_5"
UB fit with 467 obs out of 467 (total:467,skipped:0) (100.00%)
UB - matrix:
-0.034588 -0.084642 0.069364 ( 0.000011 0.000020 0.000018 )
-0.008021 -0.071539 -0.095542 ( 0.000009 0.000016 0.000015 )
0.076935 -0.045480 0.021150 ( 0.000010 0.000017 0.000015 )
M - matrix:
0.007180 0.000002 -0.000006 ( 0.000002 0.000002 0.000002 )
0.000002 0.014350 0.000002 ( 0.000002 0.000004 0.000003 )
-0.000006 0.000002 0.014387 ( 0.000002 0.000003 0.000004 )
unit cell:
8.3710(10) 5.9210(8) 5.9135(8)
90.008(11) 89.968(11) 90.013(11)
V = 293.10(7)
OTKP changes: 467 1 1 1
No constraint
UB - matrix:
-0.034567 -0.084741 0.069388 ( 0.000011 0.000019 0.000017 )
-0.008098 -0.071599 -0.095668 ( 0.000009 0.000015 0.000014 )
0.077060 -0.045437 0.021162 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007199 0.000008 0.000007 ( 0.000002 0.000002 0.000002 )
0.000008 0.014372 0.000008 ( 0.000002 0.000004 0.000003 )
0.000007 0.000008 0.014415 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034567 -0.084741 0.069388 ( 0.000011 0.000019 0.000017 )
-0.008098 -0.071599 -0.095668 ( 0.000009 0.000015 0.000014 )
0.077060 -0.045437 0.021162 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007199 0.000000 0.000004 ( 0.000002 0.000000 0.000003 )
0.000000 0.014389 0.000000 ( 0.000000 0.000005 0.000000 )
0.000004 0.000000 0.014397 ( 0.000003 0.000000 0.000004 )
UB fit with 467 obs out of 467 (total:467,skipped:0) (100.00%)
unit cell:
8.3600(10) 5.9166(8) 5.9078(8)
90.033(11) 90.039(10) 90.043(10)
V = 292.21(6)
unit cell:
8.3597(9) 5.9131(11) 5.9115(9)
90.0 90.023(16) 90.0
V = 292.21(8)
Run 5 Omega scan: (-2.000 - 107.000,109 frames, 5.500 sec) at th=30.795, ka=77.000,ph=150.000
HKL list info: 1578 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.034567 -0.084741 0.069388 ( 0.000011 0.000019 0.000017 )
-0.008098 -0.071599 -0.095668 ( 0.000009 0.000015 0.000014 )
0.077060 -0.045437 0.021162 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007199 0.000008 0.000007 ( 0.000002 0.000002 0.000002 )
0.000008 0.014372 0.000008 ( 0.000002 0.000004 0.000003 )
0.000007 0.000008 0.014415 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034567 -0.084741 0.069388 ( 0.000011 0.000019 0.000017 )
-0.008098 -0.071599 -0.095668 ( 0.000009 0.000015 0.000014 )
0.077060 -0.045437 0.021162 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007199 0.000000 0.000004 ( 0.000002 0.000000 0.000003 )
0.000000 0.014389 0.000000 ( 0.000000 0.000005 0.000000 )
0.000004 0.000000 0.014397 ( 0.000003 0.000000 0.000004 )
UB fit with 467 obs out of 467 (total:467,skipped:0) (100.00%)
unit cell:
8.3600(10) 5.9166(8) 5.9078(8)
90.033(11) 90.039(10) 90.043(10)
V = 292.21(6)
unit cell:
8.3597(9) 5.9131(11) 5.9115(9)
90.0 90.023(16) 90.0
V = 292.21(8)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.034567 -0.084741 0.069388 ( 0.000011 0.000019 0.000017 )
-0.008098 -0.071599 -0.095668 ( 0.000009 0.000015 0.000014 )
0.077060 -0.045437 0.021162 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007199 0.000008 0.000007 ( 0.000002 0.000002 0.000002 )
0.000008 0.014372 0.000008 ( 0.000002 0.000004 0.000003 )
0.000007 0.000008 0.014415 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034567 -0.084741 0.069388 ( 0.000011 0.000019 0.000017 )
-0.008098 -0.071599 -0.095668 ( 0.000009 0.000015 0.000014 )
0.077060 -0.045437 0.021162 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007199 0.000000 0.000004 ( 0.000002 0.000000 0.000003 )
0.000000 0.014389 0.000000 ( 0.000000 0.000005 0.000000 )
0.000004 0.000000 0.014397 ( 0.000003 0.000000 0.000004 )
UB fit with 467 obs out of 467 (total:467,skipped:0) (100.00%)
unit cell:
8.3600(10) 5.9166(8) 5.9078(8)
90.033(11) 90.039(10) 90.043(10)
V = 292.21(6)
unit cell:
8.3597(9) 5.9131(11) 5.9115(9)
90.0 90.023(16) 90.0
V = 292.21(8)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 5) *******
No constraint
UB - matrix:
-0.034567 -0.084741 0.069388 ( 0.000011 0.000019 0.000017 )
-0.008098 -0.071599 -0.095668 ( 0.000009 0.000015 0.000014 )
0.077060 -0.045437 0.021162 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007199 0.000008 0.000007 ( 0.000002 0.000002 0.000002 )
0.000008 0.014372 0.000008 ( 0.000002 0.000004 0.000003 )
0.000007 0.000008 0.014415 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.034567 -0.084741 0.069388 ( 0.000011 0.000019 0.000017 )
-0.008098 -0.071599 -0.095668 ( 0.000009 0.000015 0.000014 )
0.077060 -0.045437 0.021162 ( 0.000010 0.000016 0.000015 )
M - matrix:
0.007199 0.000000 0.000004 ( 0.000002 0.000000 0.000003 )
0.000000 0.014389 0.000000 ( 0.000000 0.000005 0.000000 )
0.000004 0.000000 0.014397 ( 0.000003 0.000000 0.000004 )
UB fit with 467 obs out of 467 (total:467,skipped:0) (100.00%)
unit cell:
8.3600(10) 5.9166(8) 5.9078(8)
90.033(11) 90.039(10) 90.043(10)
V = 292.21(6)
unit cell:
8.3597(9) 5.9131(11) 5.9115(9)
90.0 90.023(16) 90.0
V = 292.21(8)
*** End best per run unit cell (run 5) *******
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_5"
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= 76.87 ph= 150.00
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_76.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=109, width=1.000
- Required frames: #=25, start=101, end=125,
- Adjusted required frames (end): #=25, start=85, end=109,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_85.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_5_85.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_5_85.rpb
*** 3D integration started - run 6 ***
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= 56.87 ph= 0.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_6"
UB fit with 452 obs out of 452 (total:452,skipped:0) (100.00%)
UB - matrix:
-0.034935 -0.084365 0.069439 ( 0.000015 0.000019 0.000016 )
-0.008040 -0.071677 -0.095319 ( 0.000011 0.000014 0.000012 )
0.076893 -0.045628 0.021608 ( 0.000012 0.000015 0.000013 )
M - matrix:
0.007198 0.000015 0.000002 ( 0.000002 0.000002 0.000002 )
0.000015 0.014337 -0.000012 ( 0.000002 0.000004 0.000003 )
0.000002 -0.000012 0.014374 ( 0.000002 0.000003 0.000003 )
unit cell:
8.3606(12) 5.9239(8) 5.9161(7)
89.952(11) 90.012(11) 90.085(11)
V = 293.01(7)
OTKP changes: 452 1 1 1
OTKP changes: 452 1 1 1
OTKP changes: 452 1 1 1
No constraint
UB - matrix:
-0.034933 -0.084320 0.069428 ( 0.000015 0.000018 0.000015 )
-0.008009 -0.071686 -0.095318 ( 0.000011 0.000014 0.000012 )
0.076905 -0.045649 0.021568 ( 0.000012 0.000015 0.000013 )
M - matrix:
0.007199 0.000009 -0.000003 ( 0.000002 0.000002 0.000002 )
0.000009 0.014333 -0.000006 ( 0.000002 0.000004 0.000003 )
-0.000003 -0.000006 0.014371 ( 0.000002 0.000003 0.000003 )
Constraint
UB - matrix:
-0.034933 -0.084320 0.069428 ( 0.000015 0.000018 0.000015 )
-0.008009 -0.071686 -0.095318 ( 0.000011 0.000014 0.000012 )
0.076905 -0.045649 0.021568 ( 0.000012 0.000015 0.000013 )
M - matrix:
0.007182 0.000000 -0.000002 ( 0.000003 0.000000 0.000002 )
0.000000 0.014351 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000002 0.000000 0.014376 ( 0.000002 0.000000 0.000002 )
UB fit with 452 obs out of 452 (total:452,skipped:0) (100.00%)
unit cell:
8.3599(12) 5.9247(8) 5.9168(7)
89.977(10) 89.982(11) 90.051(11)
V = 293.06(7)
unit cell:
8.3688(17) 5.9201(6) 5.9151(5)
90.0 89.988(11) 90.0
V = 293.06(7)
Run 6 Omega scan: (3.000 - 103.000,100 frames, 5.500 sec) at th=30.795, ka=57.000,ph=0.000
HKL list info: 1474 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.034933 -0.084320 0.069428 ( 0.000015 0.000018 0.000015 )
-0.008009 -0.071686 -0.095318 ( 0.000011 0.000014 0.000012 )
0.076905 -0.045649 0.021568 ( 0.000012 0.000015 0.000013 )
M - matrix:
0.007199 0.000009 -0.000003 ( 0.000002 0.000002 0.000002 )
0.000009 0.014333 -0.000006 ( 0.000002 0.000004 0.000003 )
-0.000003 -0.000006 0.014371 ( 0.000002 0.000003 0.000003 )
Constraint
UB - matrix:
-0.034933 -0.084320 0.069428 ( 0.000015 0.000018 0.000015 )
-0.008009 -0.071686 -0.095318 ( 0.000011 0.000014 0.000012 )
0.076905 -0.045649 0.021568 ( 0.000012 0.000015 0.000013 )
M - matrix:
0.007182 0.000000 -0.000002 ( 0.000003 0.000000 0.000002 )
0.000000 0.014351 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000002 0.000000 0.014376 ( 0.000002 0.000000 0.000002 )
UB fit with 452 obs out of 452 (total:452,skipped:0) (100.00%)
unit cell:
8.3599(12) 5.9247(8) 5.9168(7)
89.977(10) 89.982(11) 90.051(11)
V = 293.06(7)
unit cell:
8.3688(17) 5.9201(6) 5.9151(5)
90.0 89.988(11) 90.0
V = 293.06(7)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.034933 -0.084320 0.069428 ( 0.000015 0.000018 0.000015 )
-0.008009 -0.071686 -0.095318 ( 0.000011 0.000014 0.000012 )
0.076905 -0.045649 0.021568 ( 0.000012 0.000015 0.000013 )
M - matrix:
0.007199 0.000009 -0.000003 ( 0.000002 0.000002 0.000002 )
0.000009 0.014333 -0.000006 ( 0.000002 0.000004 0.000003 )
-0.000003 -0.000006 0.014371 ( 0.000002 0.000003 0.000003 )
Constraint
UB - matrix:
-0.034933 -0.084320 0.069428 ( 0.000015 0.000018 0.000015 )
-0.008009 -0.071686 -0.095318 ( 0.000011 0.000014 0.000012 )
0.076905 -0.045649 0.021568 ( 0.000012 0.000015 0.000013 )
M - matrix:
0.007182 0.000000 -0.000002 ( 0.000003 0.000000 0.000002 )
0.000000 0.014351 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000002 0.000000 0.014376 ( 0.000002 0.000000 0.000002 )
UB fit with 452 obs out of 452 (total:452,skipped:0) (100.00%)
unit cell:
8.3599(12) 5.9247(8) 5.9168(7)
89.977(10) 89.982(11) 90.051(11)
V = 293.06(7)
unit cell:
8.3688(17) 5.9201(6) 5.9151(5)
90.0 89.988(11) 90.0
V = 293.06(7)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 6) *******
No constraint
UB - matrix:
-0.034933 -0.084320 0.069428 ( 0.000015 0.000018 0.000015 )
-0.008009 -0.071686 -0.095318 ( 0.000011 0.000014 0.000012 )
0.076905 -0.045649 0.021568 ( 0.000012 0.000015 0.000013 )
M - matrix:
0.007199 0.000009 -0.000003 ( 0.000002 0.000002 0.000002 )
0.000009 0.014333 -0.000006 ( 0.000002 0.000004 0.000003 )
-0.000003 -0.000006 0.014371 ( 0.000002 0.000003 0.000003 )
Constraint
UB - matrix:
-0.034933 -0.084320 0.069428 ( 0.000015 0.000018 0.000015 )
-0.008009 -0.071686 -0.095318 ( 0.000011 0.000014 0.000012 )
0.076905 -0.045649 0.021568 ( 0.000012 0.000015 0.000013 )
M - matrix:
0.007182 0.000000 -0.000002 ( 0.000003 0.000000 0.000002 )
0.000000 0.014351 0.000000 ( 0.000000 0.000003 0.000000 )
-0.000002 0.000000 0.014376 ( 0.000002 0.000000 0.000002 )
UB fit with 452 obs out of 452 (total:452,skipped:0) (100.00%)
unit cell:
8.3599(12) 5.9247(8) 5.9168(7)
89.977(10) 89.982(11) 90.051(11)
V = 293.06(7)
unit cell:
8.3688(17) 5.9201(6) 5.9151(5)
90.0 89.988(11) 90.0
V = 293.06(7)
*** End best per run unit cell (run 6) *******
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_6"
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= 56.87 ph= 0.00
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_6_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_6_76.rpb
*** 3D integration started - run 7 ***
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= -57.13 ph= -150.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_7"
UB fit with 417 obs out of 418 (total:418,skipped:0) (99.76%)
UB - matrix:
-0.035063 -0.084154 0.069219 ( 0.000013 0.000020 0.000023 )
-0.008030 -0.071775 -0.095315 ( 0.000010 0.000015 0.000017 )
0.076830 -0.045618 0.021536 ( 0.000013 0.000021 0.000024 )
M - matrix:
0.007197 0.000022 -0.000007 ( 0.000002 0.000002 0.000002 )
0.000022 0.014315 0.000034 ( 0.000002 0.000004 0.000003 )
-0.000007 0.000034 0.014340 ( 0.000002 0.000003 0.000005 )
unit cell:
8.3610(14) 5.9285(10) 5.9232(9)
90.135(13) 89.960(13) 90.126(13)
V = 293.60(8)
OTKP changes: 417 1 1 1
No constraint
UB - matrix:
-0.035014 -0.084227 0.069165 ( 0.000012 0.000019 0.000022 )
-0.008109 -0.071797 -0.095366 ( 0.000010 0.000016 0.000019 )
0.076849 -0.045810 0.021398 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007198 0.000011 -0.000004 ( 0.000002 0.000002 0.000002 )
0.000011 0.014348 0.000041 ( 0.000002 0.000004 0.000003 )
-0.000004 0.000041 0.014336 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.035014 -0.084227 0.069165 ( 0.000012 0.000019 0.000022 )
-0.008109 -0.071797 -0.095366 ( 0.000010 0.000016 0.000019 )
0.076849 -0.045810 0.021398 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007190 0.000000 0.000002 ( 0.000001 0.000000 0.000002 )
0.000000 0.014370 0.000000 ( 0.000000 0.000003 0.000000 )
0.000002 0.000000 0.014387 ( 0.000002 0.000000 0.000005 )
UB fit with 418 obs out of 418 (total:418,skipped:0) (100.00%)
unit cell:
8.3606(12) 5.9217(9) 5.9240(9)
90.164(13) 89.977(12) 90.061(12)
V = 293.29(8)
unit cell:
8.3708(7) 5.9210(5) 5.9174(11)
90.0 90.012(11) 90.0
V = 293.29(7)
Run 7 Omega scan: (-41.000 - 53.000,94 frames, 5.500 sec) at th=30.795, ka=-57.000,ph=-150.000
HKL list info: 1400 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.035014 -0.084227 0.069165 ( 0.000012 0.000019 0.000022 )
-0.008109 -0.071797 -0.095366 ( 0.000010 0.000016 0.000019 )
0.076849 -0.045810 0.021398 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007198 0.000011 -0.000004 ( 0.000002 0.000002 0.000002 )
0.000011 0.014348 0.000041 ( 0.000002 0.000004 0.000003 )
-0.000004 0.000041 0.014336 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.035014 -0.084227 0.069165 ( 0.000012 0.000019 0.000022 )
-0.008109 -0.071797 -0.095366 ( 0.000010 0.000016 0.000019 )
0.076849 -0.045810 0.021398 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007190 0.000000 0.000002 ( 0.000001 0.000000 0.000002 )
0.000000 0.014370 0.000000 ( 0.000000 0.000003 0.000000 )
0.000002 0.000000 0.014387 ( 0.000002 0.000000 0.000005 )
UB fit with 418 obs out of 418 (total:418,skipped:0) (100.00%)
unit cell:
8.3606(12) 5.9217(9) 5.9240(9)
90.164(13) 89.977(12) 90.061(12)
V = 293.29(8)
unit cell:
8.3708(7) 5.9210(5) 5.9174(11)
90.0 90.012(11) 90.0
V = 293.29(7)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.035014 -0.084227 0.069165 ( 0.000012 0.000019 0.000022 )
-0.008109 -0.071797 -0.095366 ( 0.000010 0.000016 0.000019 )
0.076849 -0.045810 0.021398 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007198 0.000011 -0.000004 ( 0.000002 0.000002 0.000002 )
0.000011 0.014348 0.000041 ( 0.000002 0.000004 0.000003 )
-0.000004 0.000041 0.014336 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.035014 -0.084227 0.069165 ( 0.000012 0.000019 0.000022 )
-0.008109 -0.071797 -0.095366 ( 0.000010 0.000016 0.000019 )
0.076849 -0.045810 0.021398 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007190 0.000000 0.000002 ( 0.000001 0.000000 0.000002 )
0.000000 0.014370 0.000000 ( 0.000000 0.000003 0.000000 )
0.000002 0.000000 0.014387 ( 0.000002 0.000000 0.000005 )
UB fit with 418 obs out of 418 (total:418,skipped:0) (100.00%)
unit cell:
8.3606(12) 5.9217(9) 5.9240(9)
90.164(13) 89.977(12) 90.061(12)
V = 293.29(8)
unit cell:
8.3708(7) 5.9210(5) 5.9174(11)
90.0 90.012(11) 90.0
V = 293.29(7)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 7) *******
No constraint
UB - matrix:
-0.035014 -0.084227 0.069165 ( 0.000012 0.000019 0.000022 )
-0.008109 -0.071797 -0.095366 ( 0.000010 0.000016 0.000019 )
0.076849 -0.045810 0.021398 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007198 0.000011 -0.000004 ( 0.000002 0.000002 0.000002 )
0.000011 0.014348 0.000041 ( 0.000002 0.000004 0.000003 )
-0.000004 0.000041 0.014336 ( 0.000002 0.000003 0.000005 )
Constraint
UB - matrix:
-0.035014 -0.084227 0.069165 ( 0.000012 0.000019 0.000022 )
-0.008109 -0.071797 -0.095366 ( 0.000010 0.000016 0.000019 )
0.076849 -0.045810 0.021398 ( 0.000012 0.000018 0.000021 )
M - matrix:
0.007190 0.000000 0.000002 ( 0.000001 0.000000 0.000002 )
0.000000 0.014370 0.000000 ( 0.000000 0.000003 0.000000 )
0.000002 0.000000 0.014387 ( 0.000002 0.000000 0.000005 )
UB fit with 418 obs out of 418 (total:418,skipped:0) (100.00%)
unit cell:
8.3606(12) 5.9217(9) 5.9240(9)
90.164(13) 89.977(12) 90.061(12)
V = 293.29(8)
unit cell:
8.3708(7) 5.9210(5) 5.9174(11)
90.0 90.012(11) 90.0
V = 293.29(7)
*** End best per run unit cell (run 7) *******
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_7"
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= -57.13 ph= -150.00
BACKGROUND INFO: Ranges
- Red run list: start=1, end=94, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=94, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=94, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=94, width=1.000
- Required frames: #=25, start=76, end=100,
- Adjusted required frames (end): #=25, start=70, end=94,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_70.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_7_70.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_7_70.rpb
*** 3D integration started - run 8 ***
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= -57.13 ph= 120.00
CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,27),(27,-1); (-1,512),(27,512),(-1,485); (512,512),(512,485),(485,512); (512,-1),(485,-1),(512,27);
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_8"
UB fit with 435 obs out of 437 (total:437,skipped:0) (99.54%)
UB - matrix:
-0.035170 -0.084397 0.069269 ( 0.000013 0.000022 0.000018 )
-0.008196 -0.071867 -0.095326 ( 0.000011 0.000019 0.000015 )
0.076643 -0.046098 0.021440 ( 0.000013 0.000023 0.000018 )
M - matrix:
0.007178 0.000024 -0.000012 ( 0.000002 0.000002 0.000002 )
0.000024 0.014413 0.000016 ( 0.000002 0.000005 0.000003 )
-0.000012 0.000016 0.014345 ( 0.000002 0.000003 0.000004 )
unit cell:
8.3719(13) 5.9082(9) 5.9222(9)
90.065(12) 89.934(13) 90.136(13)
V = 292.93(8)
OTKP changes: 435 1 1 1
OTKP changes: 435 1 1 1
OTKP changes: 435 1 1 1
No constraint
UB - matrix:
-0.035223 -0.084375 0.069335 ( 0.000012 0.000022 0.000017 )
-0.008230 -0.071791 -0.095307 ( 0.000011 0.000019 0.000015 )
0.076573 -0.046210 0.021589 ( 0.000012 0.000021 0.000017 )
M - matrix:
0.007172 0.000024 -0.000005 ( 0.000002 0.000002 0.000002 )
0.000024 0.014408 -0.000006 ( 0.000002 0.000005 0.000003 )
-0.000005 -0.000006 0.014357 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.035223 -0.084375 0.069335 ( 0.000012 0.000022 0.000017 )
-0.008230 -0.071791 -0.095307 ( 0.000011 0.000019 0.000015 )
0.076573 -0.046210 0.021589 ( 0.000012 0.000021 0.000017 )
M - matrix:
0.007182 0.000000 0.000003 ( 0.000002 0.000000 0.000003 )
0.000000 0.014352 0.000000 ( 0.000000 0.000006 0.000000 )
0.000003 0.000000 0.014369 ( 0.000003 0.000000 0.000003 )
UB fit with 436 obs out of 437 (total:437,skipped:0) (99.77%)
unit cell:
8.3756(13) 5.9091(9) 5.9197(9)
89.978(12) 89.973(12) 90.137(12)
V = 292.98(8)
unit cell:
8.3673(10) 5.9191(12) 5.9156(6)
90.0 90.015(14) 90.0
V = 292.98(7)
Run 8 Omega scan: (-41.000 - 59.000,100 frames, 5.500 sec) at th=30.795, ka=-57.000,ph=120.000
HKL list info: 1469 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
No constraint
UB - matrix:
-0.035223 -0.084375 0.069335 ( 0.000012 0.000022 0.000017 )
-0.008230 -0.071791 -0.095307 ( 0.000011 0.000019 0.000015 )
0.076573 -0.046210 0.021589 ( 0.000012 0.000021 0.000017 )
M - matrix:
0.007172 0.000024 -0.000005 ( 0.000002 0.000002 0.000002 )
0.000024 0.014408 -0.000006 ( 0.000002 0.000005 0.000003 )
-0.000005 -0.000006 0.014357 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.035223 -0.084375 0.069335 ( 0.000012 0.000022 0.000017 )
-0.008230 -0.071791 -0.095307 ( 0.000011 0.000019 0.000015 )
0.076573 -0.046210 0.021589 ( 0.000012 0.000021 0.000017 )
M - matrix:
0.007182 0.000000 0.000003 ( 0.000002 0.000000 0.000003 )
0.000000 0.014352 0.000000 ( 0.000000 0.000006 0.000000 )
0.000003 0.000000 0.014369 ( 0.000003 0.000000 0.000003 )
UB fit with 436 obs out of 437 (total:437,skipped:0) (99.77%)
unit cell:
8.3756(13) 5.9091(9) 5.9197(9)
89.978(12) 89.973(12) 90.137(12)
V = 292.98(8)
unit cell:
8.3673(10) 5.9191(12) 5.9156(6)
90.0 90.015(14) 90.0
V = 292.98(7)
MODEL LIST INFO: Indexation after per-frame refinement
No constraint
UB - matrix:
-0.035223 -0.084375 0.069335 ( 0.000012 0.000022 0.000017 )
-0.008230 -0.071791 -0.095307 ( 0.000011 0.000019 0.000015 )
0.076573 -0.046210 0.021589 ( 0.000012 0.000021 0.000017 )
M - matrix:
0.007172 0.000024 -0.000005 ( 0.000002 0.000002 0.000002 )
0.000024 0.014408 -0.000006 ( 0.000002 0.000005 0.000003 )
-0.000005 -0.000006 0.014357 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
-0.035223 -0.084375 0.069335 ( 0.000012 0.000022 0.000017 )
-0.008230 -0.071791 -0.095307 ( 0.000011 0.000019 0.000015 )
0.076573 -0.046210 0.021589 ( 0.000012 0.000021 0.000017 )
M - matrix:
0.007182 0.000000 0.000003 ( 0.000002 0.000000 0.000003 )
0.000000 0.014352 0.000000 ( 0.000000 0.000006 0.000000 )
0.000003 0.000000 0.014369 ( 0.000003 0.000000 0.000003 )
UB fit with 436 obs out of 437 (total:437,skipped:0) (99.77%)
unit cell:
8.3756(13) 5.9091(9) 5.9197(9)
89.978(12) 89.973(12) 90.137(12)
V = 292.98(8)
unit cell:
8.3673(10) 5.9191(12) 5.9156(6)
90.0 90.015(14) 90.0
V = 292.98(7)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 8) *******
No constraint
UB - matrix:
0.084707 0.000217 -0.000008 ( 0.000012 0.000022 0.000017 )
-0.000047 0.119966 -0.000049 ( 0.000011 0.000020 0.000015 )
0.000019 0.000031 0.119846 ( 0.000011 0.000019 0.000015 )
M - matrix:
0.007175 0.000013 0.000002 ( 0.000002 0.000002 0.000002 )
0.000013 0.014392 -0.000002 ( 0.000002 0.000005 0.000003 )
0.000002 -0.000002 0.014363 ( 0.000002 0.000003 0.000004 )
Constraint
UB - matrix:
0.084707 0.000217 -0.000008 ( 0.000012 0.000022 0.000017 )
-0.000047 0.119966 -0.000049 ( 0.000011 0.000020 0.000015 )
0.000019 0.000031 0.119846 ( 0.000011 0.000019 0.000015 )
M - matrix:
0.007181 0.000000 0.000002 ( 0.000002 0.000000 0.000003 )
0.000000 0.014354 0.000000 ( 0.000000 0.000006 0.000000 )
0.000002 0.000000 0.014367 ( 0.000003 0.000000 0.000003 )
UB fit with 436 obs out of 437 (total:437,skipped:0) (99.77%)
unit cell:
8.3736(12) 5.9125(10) 5.9184(7)
89.992(12) 90.009(11) 90.072(13)
V = 293.01(7)
unit cell:
8.3682(10) 5.9187(12) 5.9160(6)
90.0 90.010(14) 90.0
V = 293.01(7)
*** End best per run unit cell (run 8) *******
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_8"
X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI
om= 0.00 th= 30.68 ka= -57.13 ph= 120.00
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_1.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_26.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_51.rpb
BACKGROUND INFO: Ranges
- Red run list: start=1, end=100, width=1.000
- Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_76.img
BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_backsig_8_76.img
BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_back_8_76.rpb
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_1"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_2"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_3"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_4"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_5"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_6"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_7"
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpeak_8"
PROFFIT INFO: Final refinement of average UB and unit cell
No constraint
UB - matrix:
-0.034877 -0.084330 0.069317 ( 0.000006 0.000009 0.000008 )
-0.008047 -0.071751 -0.095338 ( 0.000004 0.000006 0.000006 )
0.076886 -0.045792 0.021529 ( 0.000006 0.000009 0.000008 )
M - matrix:
0.007193 -0.000002 0.000005 ( 0.000001 0.000001 0.000001 )
-0.000002 0.014357 0.000009 ( 0.000001 0.000002 0.000001 )
0.000005 0.000009 0.014358 ( 0.000001 0.000001 0.000002 )
Constraint
UB - matrix:
-0.034877 -0.084330 0.069317 ( 0.000006 0.000009 0.000008 )
-0.008047 -0.071751 -0.095338 ( 0.000004 0.000006 0.000006 )
0.076886 -0.045792 0.021529 ( 0.000006 0.000009 0.000008 )
M - matrix:
0.007184 0.000000 -0.000001 ( 0.000001 0.000000 0.000001 )
0.000000 0.014362 0.000000 ( 0.000000 0.000001 0.000000 )
-0.000001 0.000000 0.014369 ( 0.000001 0.000000 0.000001 )
UB fit with 3542 obs out of 3544 (total:3544,skipped:0) (99.94%)
unit cell:
8.3635(6) 5.9198(4) 5.9195(3)
90.037(5) 90.027(5) 89.987(5)
V = 293.08(3)
unit cell:
8.3686(3) 5.9185(3) 5.9172(2)
90.0 89.992(4) 90.0
V = 293.08(2)
Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a_proffitpeak"
Discarded reflections:
182 reflections under beam stop or inside a detector rejection region
39 reflections due to overflow
Merging .rrpprof files...
Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_1.rrpprof
Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_2.rrpprof
Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_3.rrpprof
Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_4.rrpprof
Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_5.rrpprof
Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_6.rrpprof
Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_7.rrpprof
Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_8.rrpprof
9470 reflections saved to the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.rrpprof
PROFFITMAIN - Finished at Thu Jul 05 12:04:58 2018
* * * CRYSALIS DATA REDUCTION FINALIZING (38.43 (release 21-03-2016)) * * *
INPUT: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.rrpprof
OUTPUT: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a
Laue class: 2/m (b-unique) - Friedel mate is different
Lattice type: P-lattice
Negative intensity sigma limit: -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-107.000 - 2.000,109 frames, 5.500 sec) at th=-30.795, ka=-77.000,ph=-120.000
Run 2 Omega scan: (-107.000 - 2.000,109 frames, 5.500 sec) at th=-30.795, ka=-77.000,ph=-150.000
Run 3 Omega scan: (-41.000 - 59.000,100 frames, 5.500 sec) at th=30.795, ka=-57.000,ph=-60.000
Run 4 Omega scan: (3.000 - 103.000,100 frames, 5.500 sec) at th=30.795, ka=57.000,ph=90.000
Run 5 Omega scan: (-2.000 - 107.000,109 frames, 5.500 sec) at th=30.795, ka=77.000,ph=150.000
Run 6 Omega scan: (3.000 - 103.000,100 frames, 5.500 sec) at th=30.795, ka=57.000,ph=0.000
Run 7 Omega scan: (-41.000 - 53.000,94 frames, 5.500 sec) at th=30.795, ka=-57.000,ph=-150.000
Run 8 Omega scan: (-41.000 - 59.000,100 frames, 5.500 sec) at th=30.795, ka=-57.000,ph=120.000
PROFFIT INFO: signal sum: min=-986.0000 max=20573272.0000
PROFFIT INFO: signal sum lp corr: min=-1655.2386 max=3271669.0841
PROFFIT INFO: background sum: min=169.0000 max=11389.0000
PROFFIT INFO: background sum sig2: min=542.0000 max=6204.0000
PROFFIT INFO: num of signal pixels: min=55 max=525
PROFFIT INFO: Inet: min=-3611.4299 max=7138187.0000
PROFFIT INFO: sig(Inet): min=57.9629 max=63519.1953
PROFFIT INFO: Inet/sig(Inet): min=-2.27 max=304.79
I/Sigma < 0 1 2 3 4 8 16 32 64 128 max
N(Refl) 2370 4755 4909 5183 5415 5757 5860 6782 7938 9067 9470
Percent 25.0 50.2 51.8 54.7 57.2 60.8 61.9 71.6 83.8 95.7 100.0
Overlap statistics (higher percentage means higher overlapping)
Percent frequency relative
0- 10 9470 100.00 (completely separated)
10- 20 0 0.00
20- 30 0 0.00
30- 40 0 0.00
40- 50 0 0.00
50- 60 0 0.00
60- 70 0 0.00
70- 80 0 0.00
80- 90 0 0.00
90-100 0 0.00 (completely overlapped)
Overall 9470 100.00%
Overall 0.00% overlapped pixels
All reflections intensity statistics
mean mean %
intensity # F2 F2/sig(F2) >3*F2/sig(F2)
------------------------------------------------------------------------------------
7138187- 889400 947 1698006.37 118.35 100.00
889060- 195588 947 375711.73 78.59 100.00
195066- 116261 947 149700.88 40.55 100.00
116258- 5447 947 70948.35 22.97 100.00
5442- 897 947 3102.25 3.68 52.69
884- 164 947 360.49 0.39 0.00
164- 40 947 93.02 0.18 0.00
40- -39 947 0.19 0.00 0.00
-39- -175 947 -96.50 -0.15 0.00
-175- -3611 947 -476.15 -0.46 0.00
------------------------------------------------------------------------------------
7138187- -3611 9470 229735.06 26.41 45.27
All reflections resolution statistics
mean mean %
resolution # F2 F2/sig(F2) >3*F2/sig(F2)
------------------------------------------------------------------------------------
8.35- 1.41 947 383658.55 37.12 44.14
1.41- 1.14 947 257589.70 30.23 49.10
1.14- 0.97 947 413351.47 44.62 50.16
0.97- 0.88 947 210994.22 28.15 46.46
0.88- 0.81 947 299017.88 34.73 51.11
0.81- 0.75 947 140280.43 18.64 44.56
0.75- 0.70 947 142700.68 19.23 49.63
0.70- 0.66 947 220597.49 22.63 40.55
0.66- 0.62 947 118523.73 14.49 36.85
0.62- 0.58 947 110636.49 14.26 40.13
------------------------------------------------------------------------------------
8.35- 0.58 9470 229735.06 26.41 45.27
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2015 Rigaku Oxford Diffraction
Output file (*.dat):C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\plots_red\xs1715a_absscale.dat
Started at Thu Jul 05 12:04:59 2018
Sorting 9470 observations
621 unique observations with > 7.00 F2/sig(F2)
9470 observations in 8 runs
Run # start # end # total #
1 1 108 108
2 1 108 216
3 0 98 315
4 0 98 414
5 0 108 523
6 0 99 623
7 0 92 716
8 0 98 815
Total number of frames 815
Maximum number of 621 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
9470 observations in 8 runs
Run # start # end # total #
1 0 54 55
2 0 54 110
3 0 49 160
4 0 49 210
5 0 54 265
6 0 49 315
7 0 46 362
8 0 49 412
Total number of frames 412
3768 observations > 7.00 F2/sig(F2)
3768 observations in 8 runs
Run # start # end # total #
1 0 53 54
2 0 54 109
3 0 49 159
4 0 49 209
5 0 53 263
6 0 49 313
7 0 46 360
8 0 49 410
Total number of frames 410
Frame #387 of 410 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 5.9 (Out of 3768 removed 37 = 3731, unique = 635)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:0; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
3731 observations in 8 runs
Run # start # end # total #
1 0 53 54
2 0 54 109
3 0 49 159
4 0 49 209
5 0 53 263
6 0 49 313
7 0 46 360
8 0 49 410
Total number of frames 410
Frame #387 of 410 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
635 unique data precomputed (should be 635)
635 unique data with 3731 observations
Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 5.9 (Out of 3731 removed 0 = 3731, unique = 635)
635 unique data precomputed (should be 635)
635 unique data with 3731 observations
RMS deviation of equivalent data = 0.23260
Rint = 0.18934
4 observations identified as outliers and rejected
2991 observations used for refinement and 736 observations used for validation
Test data: Rint= 0.18925, wR= 0.24010
Trying model 1 (ne=2, no=0)...
Results: Rint= 0.13866, wR= 0.18670, Acormin=0.630, Acormax=1.319, Acor_av=0.950
Test data: Rint= 0.13789, wR= 0.18670
F test: Probability=1.000, F= 1.868
Trying model 2 (ne=2, no=1)...
Results: Rint= 0.11042, wR= 0.14279, Acormin=0.493, Acormax=1.435, Acor_av=0.938
Test data: Rint= 0.10762, wR= 0.13668
F test: Probability=1.000, F= 1.633
Trying model 3 (ne=4, no=0)...
Results: Rint= 0.12521, wR= 0.16585, Acormin=0.626, Acormax=1.553, Acor_av=0.944
Test data: Rint= 0.12776, wR= 0.16969
F test: Probability=0.000, F= 0.703
Trying model 4 (ne=4, no=1)...
Results: Rint= 0.08742, wR= 0.11514, Acormin=0.422, Acormax=1.511, Acor_av=0.937
Test data: Rint= 0.08365, wR= 0.11285
F test: Probability=1.000, F= 1.630
Trying model 5 (ne=4, no=3)...
Results: Rint= 0.08357, wR= 0.10974, Acormin=0.441, Acormax=1.530, Acor_av=0.926
Test data: Rint= 0.08431, wR= 0.11111
F test: Probability=0.000, F= 0.973
Trying model 6 (ne=6, no=0)...
Results: Rint= 0.11318, wR= 0.15082, Acormin=0.587, Acormax=1.793, Acor_av=0.919
Test data: Rint= 0.10683, wR= 0.15076
F test: Probability=0.000, F= 0.603
Trying model 7 (ne=6, no=1)...
Results: Rint= 0.08347, wR= 0.10808, Acormin=0.427, Acormax=1.669, Acor_av=0.932
Test data: Rint= 0.07889, wR= 0.10503
F test: Probability=0.874, F= 1.100
Trying model 8 (ne=6, no=3)...
Results: Rint= 0.08004, wR= 0.10391, Acormin=0.440, Acormax=1.608, Acor_av=0.917
Test data: Rint= 0.07803, wR= 0.10428
F test: Probability=0.897, F= 1.111
Trying model 9 (ne=6, no=5)...
Results: Rint= 0.07434, wR= 0.09465, Acormin=0.391, Acormax=1.586, Acor_av=0.826
Test data: Rint= 0.07654, wR= 0.10211
F test: Probability=0.931, F= 1.132
Trying model 10 (ne=8, no=0)...
Results: Rint= 0.10607, wR= 0.13836, Acormin=0.559, Acormax=1.943, Acor_av=0.943
Test data: Rint= 0.10257, wR= 0.13749
F test: Probability=0.000, F= 0.635
Trying model 11 (ne=8, no=1)...
Results: Rint= 0.07872, wR= 0.10267, Acormin=0.434, Acormax=1.784, Acor_av=0.921
Test data: Rint= 0.07826, wR= 0.10270
F test: Probability=0.835, F= 1.085
Trying model 12 (ne=8, no=3)...
Results: Rint= 0.07750, wR= 0.09857, Acormin=0.117, Acormax=0.475, Acor_av=0.255
Test data: Rint= 0.07812, wR= 0.09920
F test: Probability=0.806, F= 1.075
Trying model 13 (ne=8, no=5)...
Results: Rint= 0.06887, wR= 0.08802, Acormin=0.151, Acormax=0.562, Acor_av=0.295
Test data: Rint= 0.06928, wR= 0.09239
F test: Probability=1.000, F= 1.340
Trying model 14 (ne=8, no=7)...
Results: Rint= 0.06366, wR= 0.08310, Acormin=0.156, Acormax=0.588, Acor_av=0.306
Test data: Rint= 0.06605, wR= 0.08966
F test: Probability=1.000, F= 1.434
Final absorption model (ne=4, no=1):
Rint= 0.08365, Acormin=0.422, Acormax=1.511, Acor_av=0.937
Combined refinement in use
Rint: 0.18980
There are 409 active scales (one needs to be fixed)
Refinement control: frame scale #284 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 425 pars with 90525 matrix size
Enough LS memory for 8 threads!
Cycle 1
wR= 0.23260
Using Levenberg-Marquardt: 0.00010
New wR= 0.05761
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data: 0.18934 with corrections 0.04523
Rint for all data: 0.18980 with corrections 0.04588
0 observations identified as outliers and rejected
Cycle 2
wR= 0.05761
Using Levenberg-Marquardt: 0.00001
New wR= 0.05260
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data: 0.18934 with corrections 0.04099
Rint for all data: 0.18980 with corrections 0.04165
0 observations identified as outliers and rejected
Cycle 3
wR= 0.05260
Using Levenberg-Marquardt: 0.00000
New wR= 0.05217
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data: 0.18934 with corrections 0.04084
Rint for all data: 0.18980 with corrections 0.04151
0 observations identified as outliers and rejected
Cycle 4
wR= 0.05217
Using Levenberg-Marquardt: 0.00000
New wR= 0.05244
Using Levenberg-Marquardt: 0.00000
New wR= 0.05244
Using Levenberg-Marquardt: 0.00001
New wR= 0.05244
Using Levenberg-Marquardt: 0.00010
New wR= 0.05240
Using Levenberg-Marquardt: 0.00100
New wR= 0.05224
Using Levenberg-Marquardt: 0.01000
New wR= 0.05212
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data: 0.18934 with corrections 0.04067
Rint for all data: 0.18980 with corrections 0.04133
0 observations identified as outliers and rejected
Cycle 5
wR= 0.05212
Using Levenberg-Marquardt: 0.00100
New wR= 0.05219
Using Levenberg-Marquardt: 0.01000
New wR= 0.05213
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data: 0.18934 with corrections 0.04067
Rint for all data: 0.18980 with corrections 0.04133
Final wR= 0.05213
Final frame scales: Min= 0.6380 Max= 1.2456
Final absorption correction factors: Amin= 0.4281 Amax= 1.6891
PROFFIT INFO: Inet (after scale3 abspack): min=-3169.0615 max=5239917.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=50.1115 max=64672.3594
******************************************************************************
* E R R O R M O D E L C A L C U L A T I O N *
******************************************************************************
Input file: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a.tmp
Laue: 2, Friedel: 0
Min/max for: run:1/8 frame:1/109
9470 reflections read from tmp file
860 reflections are rejected (635 as outliers, 225 as groups of 1 refl)
Redundancy: 1 2 3 4 5 6 7 8 9 10+
Number of groups: 0 805 986 593 206 57 27 10 1 2
Initial Chi^2= 0.31260
Cycle 1, Chi^2= 1.01585
Current error model SIG(F2)^2 = 102.44*I_RAW + 0.15*I_BACK+(0.02487*<F2>)^2
Negative value encountered! Resetting parameters to initial values...
Cycle 2, Chi^2= 0.99448
Current error model SIG(F2)^2 = 119.36*I_RAW + 0.00*I_BACK+(0.01580*<F2>)^2
Cycle 3, Chi^2= 0.99973
Current error model SIG(F2)^2 = 116.26*I_RAW + 0.00*I_BACK+(0.01721*<F2>)^2
Cycle 4, Chi^2= 1.00011
Current error model SIG(F2)^2 = 116.76*I_RAW + 0.00*I_BACK+(0.01688*<F2>)^2
Cycle 5, Chi^2= 0.99998
Current error model SIG(F2)^2 = 116.66*I_RAW + 0.00*I_BACK+(0.01695*<F2>)^2
Final Chi^2= 0.99998
Final error model SIG(F2)^2 = 116.66*I_RAW + 0.00*I_BACK+(0.01695*<F2>)^2
*************************************************
All reflections intensity statistics
mean mean %
intensity # F2 F2/sig(F2) >3*F2/sig(F2)
------------------------------------------------------------------------------------
5239918- 881335 947 1591665.86 47.13 100.00
879738- 178873 947 368821.77 36.39 100.00
178721- 111435 947 144050.35 22.26 100.00
111377- 4868 947 71929.38 14.22 99.68
4868- 883 947 2957.75 3.61 65.15
882- 158 947 349.61 1.17 1.80
158- 37 947 89.94 0.81 1.48
37- -37 947 0.06 0.10 0.21
-37- -173 947 -93.45 -0.79 0.00
-173- -3169 947 -484.07 -1.29 0.00
------------------------------------------------------------------------------------
5239918- -3169 9470 217928.72 12.36 46.83
All reflections resolution statistics
mean mean %
resolution # F2 F2/sig(F2) >3*F2/sig(F2)
------------------------------------------------------------------------------------
8.35- 1.41 947 383988.04 17.89 44.56
1.41- 1.14 947 246905.62 14.93 49.31
1.14- 0.97 947 393566.15 16.78 50.69
0.97- 0.88 947 200340.62 12.41 47.84
0.88- 0.81 947 279760.91 15.37 51.32
0.81- 0.75 947 128456.55 9.50 46.78
0.75- 0.70 947 134670.84 10.08 51.21
0.70- 0.66 947 201284.28 11.01 42.03
0.66- 0.62 947 109210.71 7.87 41.08
0.62- 0.58 947 101103.49 7.76 43.51
------------------------------------------------------------------------------------
8.35- 0.58 9470 217928.72 12.36 46.83
All reflections cumulative resolution statistics
mean mean %
resolution # F2 F2/sig(F2) >3*F2/sig(F2)
------------------------------------------------------------------------------------
8.35- 1.41 947 383988.04 17.89 44.56
8.35- 1.14 1894 315446.83 16.41 46.94
8.35- 0.97 2841 341486.60 16.53 48.19
8.35- 0.88 3788 306200.11 15.50 48.10
8.35- 0.81 4735 300912.27 15.48 48.74
8.35- 0.75 5682 272169.65 14.48 48.42
8.35- 0.70 6629 252526.96 13.85 48.82
8.35- 0.66 7576 246121.63 13.50 47.97
8.35- 0.62 8523 230909.30 12.87 47.20
8.35- 0.58 9470 217928.72 12.36 46.83
------------------------------------------------------------------------------------
8.35- 0.58 9470 217928.72 12.36 46.83
Scale applied to data: s=0.190843 (maximum obs:5239917.500,used system gain:90.0,electrons/ADU:2.10)!
Without outlier rejection...
Rint 0.038; Rsigma 0.026: data 9470 -> merged 2941
With outlier rejection...
Rint 0.027; Rsigma 0.026: data 9055 -> merged 2941
Rejected total: 415, method kkm 410, method Blessing 5
Completeness
direct cell (a, b, c) = (8.369, 5.918, 5.917), (alpha, beta, gamma) = (90.000, 89.992, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.583086, 8.368639
completeness table (Laue group: P2/m (b-unique), Friedel couples are not equivalent)
range data theory redun '%' total
8.37 - 1.31 278 281 4.28 98.93 1191
1.31 - 1.03 281 281 4.05 100.00 1139
1.03 - 0.91 281 281 3.81 100.00 1072
0.90 - 0.82 281 281 3.48 100.00 977
0.82 - 0.76 281 281 3.23 100.00 909
0.76 - 0.72 281 281 2.89 100.00 811
0.72 - 0.68 280 281 2.70 99.64 755
0.68 - 0.65 278 281 2.56 98.93 712
0.65 - 0.63 279 281 2.34 99.29 653
0.63 - 0.60 281 287 2.25 97.91 633
---------------------------------------------------------------
8.37 - 0.60 2801 2816 3.16 99.47 8852
Completeness
direct cell (a, b, c) = (8.369, 5.918, 5.917), (alpha, beta, gamma) = (90.000, 89.992, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.583086, 8.368639
completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)
range data theory redun '%' total
8.37 - 1.36 150 151 7.35 99.34 1103
1.36 - 1.05 151 151 7.46 100.00 1126
1.04 - 0.92 151 151 6.93 100.00 1047
0.91 - 0.83 151 151 6.68 100.00 1008
0.83 - 0.76 151 151 6.11 100.00 922
0.76 - 0.72 151 151 5.48 100.00 828
0.72 - 0.68 151 151 5.13 100.00 775
0.68 - 0.65 151 151 4.76 100.00 719
0.65 - 0.63 151 151 4.36 100.00 659
0.63 - 0.60 156 156 4.26 100.00 665
---------------------------------------------------------------
8.37 - 0.60 1514 1515 5.85 99.93 8852
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!
Help: For more information about computations of rint and rsigma please look into Crysalis help:
file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
Statistics vs intensity - point group symmetry: P2 (b-unique)
# # # average mean mean
intensity measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma
---------------------------------------------------------------------------------------------
5065262- 855032 975 865 294 2.9 1579250.90 46.98 0.024 0.025
852885- 165120 1102 1019 294 3.5 321209.48 34.41 0.029 0.031
165076- 106213 881 832 294 2.8 133385.52 21.04 0.034 0.037
106090- 4477 815 792 294 2.7 68140.42 13.91 0.047 0.050
4470- 1408 920 910 294 3.1 3087.23 3.72 0.156 0.170
1166- 131 796 769 294 2.6 255.69 0.58 0.694 0.871
130- 31 1081 1063 294 3.6 63.16 0.34 0.881 1.911
31- -33 1137 1122 294 3.8 2.01 -0.00 0.976 5.437
-34- -156 970 948 294 3.2 -67.38 -0.24 0.889 1.798
-156- -2219 793 735 295 2.5 -298.63 -0.63 0.693 0.865
-------------------------------------------------------------------------------------------
5065262- -2219 9470 9055 2941 3.1 205532.91 11.90 0.027 0.028
Statistics vs resolution - point group symmetry: P2 (b-unique)
resolu- # # # average mean mean
tion(A) measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma RsigmaA
------------------------------------------------------------------------------------------------------
inf-1.28 1317 1256 294 4.3 369734.32 16.84 0.030 0.031 0.019
1.28-1.01 1245 1192 295 4.0 251783.12 15.08 0.021 0.023 0.023
1.01-0.89 1137 1098 294 3.7 265792.45 13.53 0.022 0.024 0.024
0.89-0.81 1059 1016 294 3.5 238121.23 13.75 0.025 0.027 0.026
0.81-0.75 959 927 294 3.2 114361.14 8.50 0.026 0.027 0.032
0.75-0.71 889 850 295 2.9 135027.24 10.36 0.026 0.027 0.035
0.71-0.67 822 768 294 2.6 175211.30 10.27 0.028 0.028 0.031
0.67-0.64 779 731 295 2.5 121140.06 8.21 0.030 0.031 0.036
0.64-0.62 714 690 294 2.3 115730.87 8.45 0.041 0.041 0.039
0.62-0.58 549 527 292 1.8 74120.53 6.39 0.043 0.043 0.046
------------------------------------------------------------------------------------------------------
inf-0.58 9470 9055 2941 3.1 205532.91 11.90 0.027 0.028 0.026
inf-0.60 9264 8852 2801 3.2 207196.53 11.91 0.026 0.028 0.026
Statistics vs resolution (taking redundancy into account) - point group symmetry: P2 (b-unique)
resolu- # # # % average mean mean
tion(A) kept theory unique complete redundancy F2 F2/sig(F2) Rint RsigmaB
--------------------------------------------------------------------------------------------
inf-1.28 1256 297 294 99.0 4.3 369734.32 35.68 0.030 0.011
1.28-1.01 1192 295 295 100.0 4.0 251783.12 30.15 0.021 0.012
1.01-0.89 1098 294 294 100.0 3.7 265792.45 26.11 0.022 0.013
0.89-0.81 1016 294 294 100.0 3.5 238121.23 25.38 0.025 0.015
0.81-0.75 927 294 294 100.0 3.2 114361.14 14.82 0.026 0.019
0.75-0.71 850 295 295 100.0 2.9 135027.24 17.55 0.026 0.021
0.71-0.67 768 295 294 99.7 2.6 175211.30 16.40 0.028 0.020
0.67-0.64 731 300 295 98.3 2.5 121140.06 13.00 0.030 0.023
0.64-0.62 690 297 294 99.0 2.3 115730.87 13.56 0.041 0.026
0.62-0.58 527 456 292 64.0 1.8 74120.53 8.48 0.043 0.033
--------------------------------------------------------------------------------------------
inf-0.58 9055 3117 2941 94.4 3.1 205532.91 22.06 0.027 0.016
inf-0.60 8852 2816 2801 99.5 3.2 207196.53 22.24 0.026 0.016
Statistics vs resolution (taking redundancy into account) - Laue group (anomalous pairs merged): P2/m (b-unique)
resolu- # # # % average mean mean
tion(A) kept theory unique complete redundancy F2 F2/sig(F2) Rint RsigmaB
--------------------------------------------------------------------------------------------
inf-1.31 1188 162 161 99.4 7.4 390483.14 49.09 0.032 0.008
1.31-1.02 1182 161 161 100.0 7.3 250866.96 38.65 0.024 0.009
1.02-0.89 1126 161 161 100.0 7.0 242345.63 34.92 0.026 0.010
0.89-0.81 1042 161 161 100.0 6.5 251195.12 34.56 0.029 0.011
0.81-0.75 951 161 161 100.0 5.9 114879.74 21.16 0.033 0.014
0.75-0.70 874 161 161 100.0 5.4 131388.57 23.40 0.036 0.016
0.70-0.67 788 161 161 100.0 4.9 173698.78 22.59 0.037 0.015
0.67-0.64 742 161 161 100.0 4.6 121472.48 18.34 0.049 0.018
0.64-0.61 716 161 161 100.0 4.4 105999.70 15.53 0.050 0.019
0.61-0.58 446 224 164 73.2 2.7 87596.45 12.66 0.046 0.027
--------------------------------------------------------------------------------------------
inf-0.58 9055 1674 1613 96.4 5.6 205532.91 29.61 0.032 0.012
inf-0.60 8852 1515 1514 99.9 5.8 207196.53 29.87 0.032 0.012
Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a_proffitpeak"
Data reduction ended at Thu Jul 05 12:05:00 2018
System 'CLOSE MESSAGE' intercepted at Thu Jul 05 12:48:50 2018
WD P/CAL INFO: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\xs1715a_cracker.par written