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 DELETE INFO: Deleting rpi files... 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(C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\sxrd-bA2cAwo6-sintered-o2-95K\xs1715a\tmp\xs1715a_proffitpea*.tab) 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 DELETE INFO: Deleting dat file... 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(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*)^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*)^2 Cycle 3, Chi^2= 0.99973 Current error model SIG(F2)^2 = 116.26*I_RAW + 0.00*I_BACK+(0.01721*)^2 Cycle 4, Chi^2= 1.00011 Current error model SIG(F2)^2 = 116.76*I_RAW + 0.00*I_BACK+(0.01688*)^2 Cycle 5, Chi^2= 0.99998 Current error model SIG(F2)^2 = 116.66*I_RAW + 0.00*I_BACK+(0.01695*)^2 Final Chi^2= 0.99998 Final error model SIG(F2)^2 = 116.66*I_RAW + 0.00*I_BACK+(0.01695*)^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