Your current setup file is: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a.par Goniometer type: KM4 (km4gonio.xdll) Your current setup file is: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a.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-293K\xs1714a\xs1714a_peakhunt" No constraint UB - matrix: -0.025035 -0.079417 -0.015624 ( 0.000008 0.000008 0.000008 ) 0.072422 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036214 -0.003600 0.076506 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 -0.000001 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007177 0.000003 ( 0.000001 0.000001 0.000001 ) 0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025035 -0.079417 -0.015624 ( 0.000008 0.000008 0.000008 ) 0.072422 -0.029267 0.032887 ( 0.000009 0.000009 0.000009 ) -0.036214 -0.003600 0.076506 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4275 obs out of 4776 (total:4777,skipped:1) (89.51%) unit cell: 8.3690(8) 8.3728(8) 8.3716(8) 90.023(8) 90.018(8) 89.992(8) V = 586.61(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.61(3) CheckCSD error: Searching process failed (restart system, check CSD installation path...) (1); X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 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= 30.95 ka= 76.87 ph= -90.00 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 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= 30.95 ka= -57.13 ph= 30.00 PH S info: 9811 peaks in the peak location table 9811 peak locations are merged to 4618 profiles (Parameters: ofix = 2.00, otan(th) = 0.00) We have put 4618 unindexed peaks to the CrysAlis peak table (4618 with profile info) UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2015 (version: 1.5) UM TTT INFO: random number seed 1530652176! 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: 1 445(sub) 4116(all), cF( 1,12) 8.37 8.37 8.37 90.01 90.01 90.04 pr: 146.56, r: 586.25 UM TTTSOLUTION 2: 2 399(sub) 3789(all), oI(42, 4) 5.92 8.37 17.77 90.05 90.00 90.01 pr: 440.13, r: 880.25 UM TTTSOLUTION 3: 3 359(sub) 3712(all), mC(39, 2) 19.63 5.92 10.26 90.10 100.01 89.96 pr: 586.46, r: 1172.93 UM TTTSOLUTION 4: 4 419(sub) 3288(all), hR( 9, 8) 5.92 5.92 28.99 89.96 90.04 120.00 pr: 293.26, r: 879.79 Peak table: 500(sub) 4618(all) Best cell: 445 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.01 90.01 90.04 prim: 146.56, red: 586.25 UM TTTSOLUTION 1: 5 445(sub) 4116(all), cF( 1,12) 8.37 8.37 8.37 90.01 90.01 90.04 pr: 146.56, r: 586.25 UM TTTSOLUTION 2: 6 399(sub) 3789(all), oI(42, 4) 5.92 8.37 17.77 90.05 90.00 90.01 pr: 440.13, r: 880.25 UM TTTSOLUTION 3: 7 359(sub) 3712(all), mC(39, 2) 19.63 5.92 10.26 90.10 100.01 89.96 pr: 586.46, r: 1172.93 UM TTTSOLUTION 4: 8 419(sub) 3288(all), hR( 9, 8) 5.92 5.92 28.99 89.96 90.04 120.00 pr: 293.26, r: 879.79 Peak table: 500(sub) 4618(all) Best cell: 445 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.01 90.01 90.04 prim: 146.56, red: 586.25 UM TTTSOLUTION 1: 9 445(sub) 4116(all), cF( 1,12) 8.37 8.37 8.37 90.01 90.01 90.04 pr: 146.56, r: 586.25 UM TTTSOLUTION 2: 10 368(sub) 4072(all), oP(32, 3) 5.92 8.37 11.84 89.96 89.97 89.95 pr: 586.43, r: 586.43 UM TTTSOLUTION 3: 11 363(sub) 4036(all), hP(12, 9) 5.92 5.92 14.50 90.01 90.01 119.98 pr: 440.06, r: 440.06 UM TTTSOLUTION 4: 12 391(sub) 3650(all), mI(39, 2) 11.83 8.37 18.72 90.00 108.41 90.00 pr: 879.72, r: 1759.43 UM TTTSOLUTION 5: 13 390(sub) 3639(all), mI(27, 2) 14.49 5.92 17.76 90.02 105.77 90.00 pr: 733.16, r: 1466.31 UM TTTSOLUTION 6: 14 419(sub) 3288(all), hR( 9, 8) 5.92 5.92 28.99 89.96 90.04 120.00 pr: 293.26, r: 879.79 Peak table: 500(sub) 4618(all) Best cell: 445 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.01 90.01 90.04 prim: 146.56, red: 586.25 UM TTTSOLUTION 1: 15 445(sub) 4116(all), cF( 1,12) 8.37 8.37 8.37 90.01 90.01 90.04 pr: 146.56, r: 586.25 UM TTTSOLUTION 2: 16 363(sub) 4036(all), hP(12, 9) 5.92 5.92 14.50 90.01 90.01 119.98 pr: 440.06, r: 440.06 UM TTTSOLUTION 3: 17 374(sub) 3764(all), oC(23, 4) 11.84 16.74 5.92 89.97 89.98 89.97 pr: 586.57, r: 1173.14 UM TTTSOLUTION 4: 18 391(sub) 3650(all), mI(39, 2) 11.83 8.37 18.72 90.00 108.41 90.00 pr: 879.72, r: 1759.43 UM TTTSOLUTION 5: 19 390(sub) 3639(all), mI(27, 2) 14.49 5.92 17.76 90.02 105.77 90.00 pr: 733.16, r: 1466.31 UM TTTSOLUTION 6: 20 419(sub) 3288(all), hR( 9, 8) 5.92 5.92 28.99 89.96 90.04 120.00 pr: 293.26, r: 879.79 Peak table: 500(sub) 4618(all) Best cell: 445 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.01 90.01 90.04 prim: 146.56, red: 586.25 Make subset: 0.00013 Make T-vectors: 0.08886 Make unit cell: 0.18878 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 4385 obs out of 4618 (total:4618,skipped:0) (94.95%) UB - matrix: -0.120118 -0.038725 0.088862 ( 0.000018 0.000019 0.000019 ) 0.076022 -0.134626 -0.010271 ( 0.000019 0.000020 0.000020 ) 0.036710 -0.043940 0.116356 ( 0.000016 0.000017 0.000017 ) M - matrix: 0.021555 -0.007196 -0.007183 ( 0.000005 0.000004 0.000004 ) -0.007196 0.021555 -0.007171 ( 0.000004 0.000006 0.000004 ) -0.007183 -0.007171 0.021541 ( 0.000004 0.000004 0.000005 ) unit cell: 5.9182(9) 5.9170(9) 5.9179(10) 60.019(17) 59.999(16) 59.980(16) V = 146.53(4) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 4385 obs out of 4618 (total:4618,skipped:0) (94.95%) UB - matrix: -0.120118 -0.038725 0.088862 ( 0.000018 0.000019 0.000019 ) 0.076022 -0.134626 -0.010271 ( 0.000019 0.000020 0.000020 ) 0.036710 -0.043940 0.116356 ( 0.000016 0.000017 0.000017 ) M - matrix: 0.021555 -0.007196 -0.007183 ( 0.000005 0.000004 0.000004 ) -0.007196 0.021555 -0.007171 ( 0.000004 0.000006 0.000004 ) -0.007183 -0.007171 0.021541 ( 0.000004 0.000004 0.000005 ) unit cell: 5.9182(9) 5.9170(9) 5.9179(10) 60.019(17) 59.999(16) 59.980(16) V = 146.53(4) No constraint UB - matrix: -0.025040 0.079417 0.015626 ( 0.000008 0.000008 0.000009 ) 0.072424 0.029277 -0.032882 ( 0.000009 0.000009 0.000009 ) -0.036213 0.003601 -0.076508 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007184 0.000001 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000001 0.007177 0.000003 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025040 0.079417 0.015626 ( 0.000008 0.000008 0.000009 ) 0.072424 0.029277 -0.032882 ( 0.000009 0.000009 0.000009 ) -0.036213 0.003601 -0.076508 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3687(9) 8.3725(8) 8.3715(8) 90.023(8) 89.983(8) 90.011(8) V = 586.57(10) unit cell: 8.3709(2) 8.3709(2) 8.3709(2) 90.0 90.0 90.0 V = 586.57(3) um TTT end at 0.529835 seconds UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2015 (version: 1.5) UM TTT INFO: random number seed 1530652177! 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: 1 424(sub) 4116(all), cF( 1,12) 8.37 8.37 8.37 90.06 89.97 90.11 pr: 146.58, r: 586.31 UM TTTSOLUTION 2: 2 374(sub) 4098(all), oP(32, 3) 5.92 8.37 11.85 89.95 89.97 89.96 pr: 586.64, r: 586.64 UM TTTSOLUTION 3: 3 379(sub) 4044(all), hP(12, 9) 5.92 5.92 14.50 90.06 90.00 119.96 pr: 440.04, r: 440.04 UM TTTSOLUTION 4: 4 383(sub) 3963(all), aP(44, 0) 10.25 10.25 11.84 90.05 106.77 99.57 pr: 1173.16, r: 1173.16 UM TTTSOLUTION 5: 5 370(sub) 3940(all), aP(31, 0) 10.25 10.25 13.24 75.00 82.63 80.39 pr: 1320.03, r: 1320.03 UM TTTSOLUTION 6: 6 352(sub) 3861(all), aP(31, 0) 10.25 11.84 13.24 77.15 75.05 73.25 pr: 1466.61, r: 1466.61 UM TTTSOLUTION 7: 7 363(sub) 3804(all), tI(18, 7) 13.23 13.23 8.37 89.96 90.03 90.05 pr: 732.94, r: 1465.87 Peak table: 500(sub) 4618(all) Best cell: 424 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.06 89.97 90.11 prim: 146.58, red: 586.31 UM TTTSOLUTION 1: 8 424(sub) 4116(all), cF( 1,12) 8.37 8.37 8.37 90.06 89.97 90.11 pr: 146.58, r: 586.31 UM TTTSOLUTION 2: 9 374(sub) 4098(all), oP(32, 3) 5.92 8.37 11.85 89.95 89.97 89.96 pr: 586.64, r: 586.64 UM TTTSOLUTION 3: 10 379(sub) 4044(all), hP(12, 9) 5.92 5.92 14.50 90.06 90.00 119.96 pr: 440.04, r: 440.04 UM TTTSOLUTION 4: 11 383(sub) 3963(all), aP(44, 0) 10.25 10.25 11.84 90.05 106.77 99.57 pr: 1173.16, r: 1173.16 UM TTTSOLUTION 5: 12 370(sub) 3940(all), aP(31, 0) 10.25 10.25 13.24 75.00 82.63 80.39 pr: 1320.03, r: 1320.03 UM TTTSOLUTION 6: 13 358(sub) 3936(all), oP(32, 3) 5.92 10.25 14.50 89.96 89.97 89.96 pr: 879.55, r: 879.55 UM TTTSOLUTION 7: 14 352(sub) 3861(all), aP(31, 0) 10.25 11.84 13.24 77.15 75.05 73.25 pr: 1466.61, r: 1466.61 Peak table: 500(sub) 4618(all) Best cell: 424 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.06 89.97 90.11 prim: 146.58, red: 586.31 UM TTTSOLUTION 1: 15 424(sub) 4116(all), cF( 1,12) 8.37 8.37 8.37 90.06 89.97 90.11 pr: 146.58, r: 586.31 UM TTTSOLUTION 2: 16 379(sub) 4044(all), hP(12, 9) 5.92 5.92 14.50 90.06 90.00 119.96 pr: 440.04, r: 440.04 UM TTTSOLUTION 3: 17 383(sub) 3963(all), aP(44, 0) 10.25 10.25 11.84 90.05 106.77 99.57 pr: 1173.16, r: 1173.16 UM TTTSOLUTION 4: 18 370(sub) 3940(all), aP(31, 0) 10.25 10.25 13.24 75.00 82.63 80.39 pr: 1320.03, r: 1320.03 UM TTTSOLUTION 5: 19 358(sub) 3936(all), oP(32, 3) 5.92 10.25 14.50 89.96 89.97 89.96 pr: 879.55, r: 879.55 UM TTTSOLUTION 6: 20 352(sub) 3861(all), aP(31, 0) 10.25 11.84 13.24 77.15 75.05 73.25 pr: 1466.61, r: 1466.61 UM TTTSOLUTION 7: 21 392(sub) 3836(all), tI(15, 7) 8.37 8.37 16.74 89.95 89.91 89.96 pr: 586.24, r: 1172.48 Peak table: 500(sub) 4618(all) Best cell: 424 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.06 89.97 90.11 prim: 146.58, red: 586.31 UM TTTSOLUTION 1: 22 424(sub) 4116(all), cF( 1,12) 8.37 8.37 8.37 90.06 89.97 90.11 pr: 146.58, r: 586.31 UM TTTSOLUTION 2: 23 379(sub) 4044(all), hP(12, 9) 5.92 5.92 14.50 90.06 90.00 119.96 pr: 440.04, r: 440.04 UM TTTSOLUTION 3: 24 383(sub) 3963(all), aP(44, 0) 10.25 10.25 11.84 90.05 106.77 99.57 pr: 1173.16, r: 1173.16 UM TTTSOLUTION 4: 25 370(sub) 3940(all), aP(31, 0) 10.25 10.25 13.24 75.00 82.63 80.39 pr: 1320.03, r: 1320.03 UM TTTSOLUTION 5: 26 358(sub) 3936(all), oP(32, 3) 5.92 10.25 14.50 89.96 89.97 89.96 pr: 879.55, r: 879.55 UM TTTSOLUTION 6: 27 352(sub) 3861(all), aP(31, 0) 10.25 11.84 13.24 77.15 75.05 73.25 pr: 1466.61, r: 1466.61 UM TTTSOLUTION 7: 28 392(sub) 3836(all), tI(15, 7) 8.37 8.37 16.74 89.95 89.91 89.96 pr: 586.24, r: 1172.48 Peak table: 500(sub) 4618(all) Best cell: 424 indexed, Niggli cF( 1,12): 8.37 8.37 8.37 90.06 89.97 90.11 prim: 146.58, red: 586.31 Make subset: 0.00010 Make T-vectors: 0.09732 Make unit cell: 0.21923 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 4357 obs out of 4618 (total:4618,skipped:0) (94.35%) UB - matrix: -0.069991 0.038721 -0.088846 ( 0.000017 0.000017 0.000017 ) -0.068846 0.134623 0.010222 ( 0.000020 0.000020 0.000019 ) 0.109124 0.043938 -0.116330 ( 0.000019 0.000019 0.000019 ) M - matrix: 0.021547 -0.007184 -0.007180 ( 0.000006 0.000004 0.000004 ) -0.007184 0.021553 -0.007175 ( 0.000004 0.000006 0.000004 ) -0.007180 -0.007175 0.021531 ( 0.000004 0.000004 0.000005 ) unit cell: 5.9177(9) 5.9163(9) 5.9193(10) 60.017(17) 60.008(17) 60.007(17) V = 146.58(4) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 4357 obs out of 4618 (total:4618,skipped:0) (94.35%) UB - matrix: -0.069991 0.038721 -0.088846 ( 0.000017 0.000017 0.000017 ) -0.068846 0.134623 0.010222 ( 0.000020 0.000020 0.000019 ) 0.109124 0.043938 -0.116330 ( 0.000019 0.000019 0.000019 ) M - matrix: 0.021547 -0.007184 -0.007180 ( 0.000006 0.000004 0.000004 ) -0.007184 0.021553 -0.007175 ( 0.000004 0.000006 0.000004 ) -0.007180 -0.007175 0.021531 ( 0.000004 0.000004 0.000005 ) unit cell: 5.9177(9) 5.9163(9) 5.9193(10) 60.017(17) 60.008(17) 60.007(17) V = 146.58(4) No constraint UB - matrix: -0.025040 0.079416 0.015628 ( 0.000008 0.000008 0.000009 ) 0.072421 0.029277 -0.032883 ( 0.000009 0.000009 0.000009 ) -0.036213 0.003600 -0.076507 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007183 0.000001 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000001 0.007177 0.000003 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000003 0.007179 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.025040 0.079416 0.015628 ( 0.000008 0.000008 0.000009 ) 0.072421 0.029277 -0.032883 ( 0.000009 0.000009 0.000009 ) -0.036213 0.003600 -0.076507 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4119 obs out of 4618 (total:4618,skipped:0) (89.19%) unit cell: 8.3690(9) 8.3725(8) 8.3715(8) 90.024(8) 89.982(8) 90.011(8) V = 586.58(10) unit cell: 8.3710(2) 8.3710(2) 8.3710(2) 90.0 90.0 90.0 V = 586.58(3) um TTT end at 0.587284 seconds UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2015 (version: 1.5) UM TTT INFO: random number seed 1530652184! 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: 1 424(sub) 4117(all), cF( 1,12) 8.37 8.38 8.37 90.05 89.98 90.12 pr: 146.77, r: 587.06 UM TTTSOLUTION 2: 2 361(sub) 3921(all), hP(12, 9) 5.92 5.92 14.50 90.03 90.09 119.95 pr: 440.25, r: 440.25 UM TTTSOLUTION 3: 3 375(sub) 3855(all), tI(18, 7) 13.25 13.23 8.37 89.92 90.02 90.08 pr: 733.18, r: 1466.36 UM TTTSOLUTION 4: 4 327(sub) 3837(all), oP(32, 3) 5.92 10.25 14.50 89.94 89.83 89.97 pr: 879.72, r: 879.72 UM TTTSOLUTION 5: 5 375(sub) 3776(all), tI(15, 7) 8.37 8.38 16.75 89.96 90.02 90.06 pr: 587.34, r: 1174.68 UM TTTSOLUTION 6: 6 339(sub) 3466(all), hR( 4, 8) 15.66 15.68 14.49 90.11 89.90 120.02 pr: 1026.88, r: 3080.63 UM TTTSOLUTION 7: 7 385(sub) 3153(all), hR( 9, 8) 5.92 5.92 29.01 90.02 90.01 120.00 pr: 293.34, r: 880.03 Peak table: 500(sub) 4618(all) Best cell: 424 indexed, Niggli cF( 1,12): 8.37 8.38 8.37 90.05 89.98 90.12 prim: 146.77, red: 587.06 UM TTTSOLUTION 1: 8 424(sub) 4117(all), cF( 1,12) 8.37 8.38 8.37 90.05 89.98 90.12 pr: 146.77, r: 587.06 UM TTTSOLUTION 2: 9 361(sub) 3921(all), hP(12, 9) 5.92 5.92 14.50 90.03 90.09 119.95 pr: 440.25, r: 440.25 UM TTTSOLUTION 3: 10 375(sub) 3855(all), tI(18, 7) 13.25 13.23 8.37 89.92 90.02 90.08 pr: 733.18, r: 1466.36 UM TTTSOLUTION 4: 11 327(sub) 3837(all), oP(32, 3) 5.92 10.25 14.50 89.94 89.83 89.97 pr: 879.72, r: 879.72 UM TTTSOLUTION 5: 12 375(sub) 3776(all), tI(15, 7) 8.37 8.38 16.75 89.96 90.02 90.06 pr: 587.34, r: 1174.68 UM TTTSOLUTION 6: 13 339(sub) 3466(all), hR( 4, 8) 15.66 15.68 14.49 90.11 89.90 120.02 pr: 1026.88, r: 3080.63 UM TTTSOLUTION 7: 14 385(sub) 3153(all), hR( 9, 8) 5.92 5.92 29.01 90.02 90.01 120.00 pr: 293.34, r: 880.03 Peak table: 500(sub) 4618(all) Best cell: 424 indexed, Niggli cF( 1,12): 8.37 8.38 8.37 90.05 89.98 90.12 prim: 146.77, red: 587.06 UM TTTSOLUTION 1: 15 424(sub) 4117(all), cF( 1,12) 8.37 8.38 8.37 90.05 89.98 90.12 pr: 146.77, r: 587.06 UM TTTSOLUTION 2: 16 361(sub) 3921(all), hP(12, 9) 5.92 5.92 14.50 90.03 90.09 119.95 pr: 440.25, r: 440.25 UM TTTSOLUTION 3: 17 375(sub) 3855(all), tI(18, 7) 13.25 13.23 8.37 89.92 90.02 90.08 pr: 733.18, r: 1466.36 UM TTTSOLUTION 4: 18 327(sub) 3837(all), oP(32, 3) 5.92 10.25 14.50 89.94 89.83 89.97 pr: 879.72, r: 879.72 UM TTTSOLUTION 5: 19 375(sub) 3776(all), tI(15, 7) 8.37 8.38 16.75 89.96 90.02 90.06 pr: 587.34, r: 1174.68 UM TTTSOLUTION 6: 20 339(sub) 3466(all), hR( 4, 8) 15.66 15.68 14.49 90.11 89.90 120.02 pr: 1026.88, r: 3080.63 UM TTTSOLUTION 7: 21 385(sub) 3153(all), hR( 9, 8) 5.92 5.92 29.01 90.02 90.01 120.00 pr: 293.34, r: 880.03 Peak table: 500(sub) 4618(all) Best cell: 424 indexed, Niggli cF( 1,12): 8.37 8.38 8.37 90.05 89.98 90.12 prim: 146.77, red: 587.06 UM TTTSOLUTION 1: 22 424(sub) 4117(all), cF( 1,12) 8.37 8.38 8.37 90.05 89.98 90.12 pr: 146.77, r: 587.06 UM TTTSOLUTION 2: 23 396(sub) 4117(all), cP( 3,10) 8.37 8.37 8.38 90.01 90.05 90.01 pr: 587.17, r: 587.17 UM TTTSOLUTION 3: 24 361(sub) 3921(all), hP(12, 9) 5.92 5.92 14.50 90.03 90.09 119.95 pr: 440.25, r: 440.25 UM TTTSOLUTION 4: 25 375(sub) 3855(all), tI(18, 7) 13.25 13.23 8.37 89.92 90.02 90.08 pr: 733.18, r: 1466.36 UM TTTSOLUTION 5: 26 327(sub) 3837(all), oP(32, 3) 5.92 10.25 14.50 89.94 89.83 89.97 pr: 879.72, r: 879.72 UM TTTSOLUTION 6: 27 339(sub) 3466(all), hR( 4, 8) 15.66 15.68 14.49 90.11 89.90 120.02 pr: 1026.88, r: 3080.63 UM TTTSOLUTION 7: 28 385(sub) 3153(all), hR( 9, 8) 5.92 5.92 29.01 90.02 90.01 120.00 pr: 293.34, r: 880.03 Peak table: 500(sub) 4618(all) Best cell: 424 indexed, Niggli cF( 1,12): 8.37 8.38 8.37 90.05 89.98 90.12 prim: 146.77, red: 587.06 Make subset: 0.00009 Make T-vectors: 0.08823 Make unit cell: 0.21584 UM TTT INFO: Volume check Primitive unit cell refinement volume check UB fit with 4361 obs out of 4618 (total:4618,skipped:0) (94.43%) UB - matrix: -0.069985 0.038721 -0.088844 ( 0.000017 0.000017 0.000017 ) -0.068847 0.134604 0.010249 ( 0.000020 0.000020 0.000020 ) 0.109120 0.043934 -0.116323 ( 0.000019 0.000019 0.000018 ) M - matrix: 0.021545 -0.007183 -0.007181 ( 0.000006 0.000004 0.000004 ) -0.007183 0.021548 -0.007171 ( 0.000004 0.000006 0.000004 ) -0.007181 -0.007171 0.021529 ( 0.000004 0.000004 0.000005 ) unit cell: 5.9181(9) 5.9167(9) 5.9193(10) 60.024(17) 60.006(17) 60.008(17) V = 146.60(4) UM TTT INFO: No smaller volume found Primitive unit cell refinement UB fit with 4361 obs out of 4618 (total:4618,skipped:0) (94.43%) UB - matrix: -0.069985 0.038721 -0.088844 ( 0.000017 0.000017 0.000017 ) -0.068847 0.134604 0.010249 ( 0.000020 0.000020 0.000020 ) 0.109120 0.043934 -0.116323 ( 0.000019 0.000019 0.000018 ) M - matrix: 0.021545 -0.007183 -0.007181 ( 0.000006 0.000004 0.000004 ) -0.007183 0.021548 -0.007171 ( 0.000004 0.000006 0.000004 ) -0.007181 -0.007171 0.021529 ( 0.000004 0.000004 0.000005 ) unit cell: 5.9181(9) 5.9167(9) 5.9193(10) 60.024(17) 60.006(17) 60.008(17) V = 146.60(4) No constraint UB - matrix: 0.015629 -0.079415 -0.025039 ( 0.000009 0.000008 0.000008 ) -0.032882 -0.029276 0.072421 ( 0.000009 0.000009 0.000009 ) -0.076507 -0.003600 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007179 -0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) -0.000003 0.007177 -0.000001 ( 0.000001 0.000001 0.000001 ) -0.000002 -0.000001 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: 0.015629 -0.079415 -0.025039 ( 0.000009 0.000008 0.000008 ) -0.032882 -0.029276 0.072421 ( 0.000009 0.000009 0.000009 ) -0.076507 -0.003600 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4119 obs out of 4618 (total:4618,skipped:0) (89.19%) unit cell: 8.3715(8) 8.3726(8) 8.3690(9) 89.989(8) 89.983(8) 89.976(8) V = 586.59(10) unit cell: 8.3710(2) 8.3710(2) 8.3710(2) 90.0 90.0 90.0 V = 586.59(3) um TTT end at 0.551174 seconds um rr No constraint UB - matrix: -0.079419 -0.015630 -0.025024 ( 0.000008 0.000009 0.000008 ) -0.029263 0.032878 0.072424 ( 0.000009 0.000009 0.000009 ) -0.003598 0.076502 -0.036208 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000004 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000004 0.007178 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007182 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079419 -0.015630 -0.025024 ( 0.000008 0.000009 0.000008 ) -0.029263 0.032878 0.072424 ( 0.000009 0.000009 0.000009 ) -0.003598 0.076502 -0.036208 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3728(8) 8.3720(8) 8.3694(9) 90.018(8) 89.987(8) 90.032(8) V = 586.67(10) unit cell: 8.3714(2) 8.3714(2) 8.3714(2) 90.0 90.0 90.0 V = 586.67(3) No constraint UB - matrix: -0.079417 -0.015625 -0.025033 ( 0.000008 0.000009 0.000008 ) -0.029274 0.032881 0.072423 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007178 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079417 -0.015625 -0.025033 ( 0.000008 0.000009 0.000008 ) -0.029274 0.032881 0.072423 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3726(8) 8.3717(8) 8.3690(9) 90.016(8) 89.987(8) 90.023(8) V = 586.61(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.61(3) No constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3726(8) 8.3716(8) 8.3690(9) 90.016(8) 89.987(8) 90.022(8) V = 586.60(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.60(3) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3726(8) 8.3716(8) 8.3690(9) 90.016(8) 89.987(8) 90.022(8) V = 586.60(10) No constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3726(8) 8.3716(8) 8.3690(9) 90.016(8) 89.987(8) 90.022(8) V = 586.60(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.60(3) OTKP changes: 214 2 4 6 Cycle 1 - Res: 0.023738, da=0.021007, sx=0.002649, sy=0.003256, h=0.005916, k=0.005693, l=0.006099, LM=0.000000 Cycle 2 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003264, h=0.005905, k=0.005676, l=0.006087, LM=0.000000 Cycle 3 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003264, h=0.005905, k=0.005676, l=0.006087, LM=0.000000 Cycle 4 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003264, h=0.005905, k=0.005676, l=0.006087, LM=0.000000 Model change (all parameters): Omega Offset 0.030920 0.028461 -0.00245895 5.8828e-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 -0.155970 -0.154724 0.0012463 1.3291e-006 1 Det. D. Scale 52.799960 52.789349 -0.0106111 8.31117e-007 1 Det. Offset X 1027.324500 1027.345606 0.0211061 2.90795e-005 1 Det. Offset Y 1024.790290 1024.797488 0.00719782 2.99013e-005 1 Det. Rot. X 0.721730 0.717290 -0.00443995 6.02816e-007 1 Det. Rot. Y -0.080750 -0.083094 -0.00234441 1.24361e-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 -0.024390 -0.026343 -0.00195287 6.47108e-007 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -115.336345 -115.340630 -0.00428469 5.17127e-007 1 Cryst. Rot. Y -2.435830 -2.449616 -0.0137863 5.00654e-007 1 Cryst. Rot. Z 159.764733 159.748594 -0.0161394 7.6396e-007 1 Rec. latt. a* 0.119437 0.119414 -2.34152e-005 1.28446e-009 1 Rec. latt. b* 0.119451 0.119477 2.54716e-005 1.33257e-009 1 Rec. latt. c* 0.119489 0.119486 -2.95024e-006 1.29584e-009 1 Rec. latt. al* 89.983962 89.982205 -0.00175691 7.51482e-007 1 Rec. latt. be* 90.012988 90.009425 -0.00356317 7.23452e-007 1 Rec. latt. ga* 89.977590 89.991134 0.0135445 7.07897e-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: -0.079422 -0.015628 -0.025034 ( 0.000008 0.000009 0.000008 ) -0.029272 0.032885 0.072426 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000003 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007180 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.000002 0.007184 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079422 -0.015628 -0.025034 ( 0.000008 0.000009 0.000008 ) -0.029272 0.032885 0.072426 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4118 obs out of 4618 (total:4618,skipped:0) (89.17%) unit cell: 8.3722(8) 8.3709(8) 8.3685(8) 90.015(8) 89.989(8) 90.024(8) V = 586.49(10) unit cell: 8.3705(2) 8.3705(2) 8.3705(2) 90.0 90.0 90.0 V = 586.49(3) No constraint UB - matrix: -0.079423 -0.015626 -0.025032 ( 0.000008 0.000009 0.000008 ) -0.029271 0.032885 0.072428 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036216 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000003 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007180 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.000002 0.007184 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079423 -0.015626 -0.025032 ( 0.000008 0.000009 0.000008 ) -0.029271 0.032885 0.072428 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036216 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4118 obs out of 4618 (total:4618,skipped:0) (89.17%) unit cell: 8.3721(8) 8.3710(8) 8.3685(9) 90.015(8) 89.988(8) 90.023(8) V = 586.48(10) unit cell: 8.3705(2) 8.3705(2) 8.3705(2) 90.0 90.0 90.0 V = 586.48(3) No constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3726(8) 8.3716(8) 8.3690(9) 90.016(8) 89.987(8) 90.022(8) V = 586.60(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.60(3) Cycle 1 - Res: 0.023738, da=0.021007, sx=0.002649, sy=0.003256, h=0.005916, k=0.005693, l=0.006099, LM=0.000000 Cycle 2 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003264, h=0.005905, k=0.005676, l=0.006086, LM=0.000000 Cycle 3 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003264, h=0.005905, k=0.005676, l=0.006086, LM=0.000000 Cycle 4 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003264, h=0.005905, k=0.005676, l=0.006086, LM=0.000000 Model change (all parameters): Omega Offset 0.030920 0.028323 -0.00259734 5.69296e-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 -0.155970 -0.155970 0 0 0 Det. D. Scale 52.799960 52.789352 -0.0106079 8.31013e-007 1 Det. Offset X 1027.324500 1027.319175 -0.00532538 7.14182e-006 1 Det. Offset Y 1024.790290 1024.796928 0.00663799 2.98921e-005 1 Det. Rot. X 0.721730 0.717292 -0.00443849 6.02742e-007 1 Det. Rot. Y -0.080750 -0.083085 -0.00233504 1.24342e-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 -0.024390 -0.026345 -0.00195494 6.47027e-007 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -115.336345 -115.340634 -0.00428909 5.17042e-007 1 Cryst. Rot. Y -2.435830 -2.449627 -0.0137967 5.00469e-007 1 Cryst. Rot. Z 159.764733 159.748600 -0.0161336 7.6383e-007 1 Rec. latt. a* 0.119437 0.119414 -2.35359e-005 1.27783e-009 1 Rec. latt. b* 0.119451 0.119476 2.53638e-005 1.32746e-009 1 Rec. latt. c* 0.119489 0.119486 -3.0734e-006 1.28904e-009 1 Rec. latt. al* 89.983962 89.982195 -0.0017672 7.5131e-007 1 Rec. latt. be* 90.012988 90.009397 -0.00359139 7.22731e-007 1 Rec. latt. ga* 89.977590 89.991146 0.0135561 7.07705e-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: -0.079422 -0.015628 -0.025034 ( 0.000008 0.000009 0.000008 ) -0.029272 0.032885 0.072426 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000003 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007180 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.000002 0.007184 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079422 -0.015628 -0.025034 ( 0.000008 0.000009 0.000008 ) -0.029272 0.032885 0.072426 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4118 obs out of 4618 (total:4618,skipped:0) (89.17%) unit cell: 8.3722(8) 8.3709(8) 8.3685(8) 90.015(8) 89.989(8) 90.024(8) V = 586.49(10) unit cell: 8.3705(2) 8.3705(2) 8.3705(2) 90.0 90.0 90.0 V = 586.49(3) No constraint UB - matrix: -0.079423 -0.015626 -0.025032 ( 0.000008 0.000009 0.000008 ) -0.029271 0.032885 0.072427 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076512 -0.036216 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000003 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007180 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.000002 0.007184 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079423 -0.015626 -0.025032 ( 0.000008 0.000009 0.000008 ) -0.029271 0.032885 0.072427 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076512 -0.036216 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4118 obs out of 4618 (total:4618,skipped:0) (89.17%) unit cell: 8.3721(8) 8.3710(8) 8.3685(9) 90.015(8) 89.988(8) 90.023(8) V = 586.48(10) unit cell: 8.3705(2) 8.3705(2) 8.3705(2) 90.0 90.0 90.0 V = 586.48(3) No constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3726(8) 8.3716(8) 8.3690(9) 90.016(8) 89.987(8) 90.022(8) V = 586.60(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.60(3) Cycle 1 - Res: 0.023738, da=0.021007, sx=0.002649, sy=0.003256, h=0.005916, k=0.005693, l=0.006099, LM=0.000000 Cycle 2 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003265, h=0.005906, k=0.005674, l=0.006088, LM=0.000000 Cycle 3 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003265, h=0.005906, k=0.005674, l=0.006088, LM=0.000000 Cycle 4 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003265, h=0.005906, k=0.005674, l=0.006088, LM=0.000000 Model change (all parameters): Omega Offset 0.030920 0.030920 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 -0.155970 -0.155970 0 0 0 Det. D. Scale 52.799960 52.788250 -0.0117103 7.95138e-007 1 Det. Offset X 1027.324500 1027.312195 -0.012305 6.97599e-006 1 Det. Offset Y 1024.790290 1024.795600 0.00530981 2.98866e-005 1 Det. Rot. X 0.721730 0.718591 -0.00313932 5.31157e-007 1 Det. Rot. Y -0.080750 -0.083125 -0.0023752 1.24324e-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 -0.024390 -0.026737 -0.00234744 6.41179e-007 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -115.336345 -115.340571 -0.00422655 5.16807e-007 1 Cryst. Rot. Y -2.435830 -2.449896 -0.0140658 4.96942e-007 1 Cryst. Rot. Z 159.764733 159.746190 -0.0185437 5.5147e-007 1 Rec. latt. a* 0.119437 0.119415 -2.26687e-005 1.2635e-009 1 Rec. latt. b* 0.119451 0.119478 2.6681e-005 1.29572e-009 1 Rec. latt. c* 0.119489 0.119487 -1.96747e-006 1.26598e-009 1 Rec. latt. al* 89.983962 89.982373 -0.00158939 7.50225e-007 1 Rec. latt. be* 90.012988 90.009596 -0.00339245 7.21336e-007 1 Rec. latt. ga* 89.977590 89.991172 0.0135826 7.07607e-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: -0.079421 -0.015630 -0.025037 ( 0.000008 0.000009 0.000008 ) -0.029276 0.032885 0.072426 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000003 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007180 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.000002 0.007184 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079421 -0.015630 -0.025037 ( 0.000008 0.000009 0.000008 ) -0.029276 0.032885 0.072426 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4118 obs out of 4618 (total:4618,skipped:0) (89.17%) unit cell: 8.3721(8) 8.3708(8) 8.3684(9) 90.015(8) 89.988(8) 90.024(8) V = 586.47(10) unit cell: 8.3704(2) 8.3704(2) 8.3704(2) 90.0 90.0 90.0 V = 586.47(3) No constraint UB - matrix: -0.079423 -0.015628 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032884 0.072427 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007180 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007184 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079423 -0.015628 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032884 0.072427 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4118 obs out of 4618 (total:4618,skipped:0) (89.17%) unit cell: 8.3720(8) 8.3709(8) 8.3684(9) 90.015(8) 89.988(8) 90.023(8) V = 586.47(10) unit cell: 8.3704(2) 8.3704(2) 8.3704(2) 90.0 90.0 90.0 V = 586.47(3) No constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3726(8) 8.3716(8) 8.3690(9) 90.016(8) 89.987(8) 90.022(8) V = 586.60(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.60(3) Cycle 1 - Res: 0.023738, da=0.021007, sx=0.002649, sy=0.003256, h=0.005916, k=0.005693, l=0.006099, LM=0.000000 Cycle 2 - Res: 0.023734, da=0.021013, sx=0.002625, sy=0.003263, h=0.005903, k=0.005674, l=0.006094, LM=0.000000 Cycle 3 - Res: 0.023734, da=0.021013, sx=0.002625, sy=0.003263, h=0.005903, k=0.005674, l=0.006094, LM=0.000000 Cycle 4 - Res: 0.023734, da=0.021013, sx=0.002625, sy=0.003263, h=0.005903, k=0.005674, l=0.006094, LM=0.000000 Model change (all parameters): Omega Offset 0.030920 0.030920 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 -0.155970 -0.155970 0 0 0 Det. D. Scale 52.799960 52.799960 0 0 0 Det. Offset X 1027.324500 1027.335631 0.0111311 6.77467e-006 1 Det. Offset Y 1024.790290 1024.796291 0.00600061 6.56691e-006 1 Det. Rot. X 0.721730 0.721730 0 0 0 Det. Rot. Y -0.080750 -0.080750 0 0 0 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 -0.024390 -0.024390 0 0 0 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -115.336345 -115.341160 -0.00481537 5.09539e-007 1 Cryst. Rot. Y -2.435830 -2.449382 -0.0135519 4.9558e-007 1 Cryst. Rot. Z 159.764733 159.744123 -0.0206097 5.04459e-007 1 Rec. latt. a* 0.119437 0.119405 -3.26729e-005 1.07025e-009 1 Rec. latt. b* 0.119451 0.119468 1.65329e-005 1.06484e-009 1 Rec. latt. c* 0.119489 0.119477 -1.13724e-005 1.1047e-009 1 Rec. latt. al* 89.983962 89.981393 -0.00256961 7.27955e-007 1 Rec. latt. be* 90.012988 90.008970 -0.00401853 7.1959e-007 1 Rec. latt. ga* 89.977590 89.991013 0.0134231 7.05662e-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: -0.079414 -0.015629 -0.025038 ( 0.000008 0.000009 0.000008 ) -0.029276 0.032882 0.072420 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079414 -0.015629 -0.025038 ( 0.000008 0.000009 0.000008 ) -0.029276 0.032882 0.072420 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4119 obs out of 4618 (total:4618,skipped:0) (89.19%) unit cell: 8.3728(8) 8.3716(8) 8.3691(8) 90.016(8) 89.989(8) 90.024(8) V = 586.62(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.62(3) No constraint UB - matrix: -0.079415 -0.015627 -0.025036 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072421 ( 0.000009 0.000009 0.000009 ) -0.003600 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079415 -0.015627 -0.025036 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072421 ( 0.000009 0.000009 0.000009 ) -0.003600 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3727(8) 8.3716(8) 8.3691(9) 90.016(8) 89.988(8) 90.024(8) V = 586.61(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.61(3) No constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3726(8) 8.3716(8) 8.3690(9) 90.016(8) 89.987(8) 90.022(8) V = 586.61(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.61(3) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3726(8) 8.3716(8) 8.3690(9) 90.016(8) 89.987(8) 90.022(8) V = 586.61(10) No constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3726(8) 8.3716(8) 8.3690(9) 90.016(8) 89.987(8) 90.022(8) V = 586.61(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.61(3) OTKP changes: 214 2 4 6 Cycle 1 - Res: 0.023739, da=0.021007, sx=0.002648, sy=0.003256, h=0.005916, k=0.005692, l=0.006100, LM=0.000000 Cycle 2 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003264, h=0.005905, k=0.005676, l=0.006087, LM=0.000000 Cycle 3 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003264, h=0.005905, k=0.005676, l=0.006087, LM=0.000000 Cycle 4 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003264, h=0.005905, k=0.005676, l=0.006087, LM=0.000000 Model change (all parameters): Omega Offset 0.030920 0.028461 -0.00245895 5.8828e-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 -0.155970 -0.154724 0.0012463 1.3291e-006 1 Det. D. Scale 52.799960 52.789349 -0.0106111 8.31117e-007 1 Det. Offset X 1027.335631 1027.345606 0.00997506 2.90795e-005 1 Det. Offset Y 1024.796291 1024.797488 0.00119721 2.99013e-005 1 Det. Rot. X 0.721730 0.717290 -0.00443995 6.02816e-007 1 Det. Rot. Y -0.080750 -0.083094 -0.00234441 1.24361e-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 -0.024390 -0.026343 -0.00195287 6.47108e-007 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -115.336280 -115.340630 -0.00434945 5.17127e-007 1 Cryst. Rot. Y -2.436013 -2.449616 -0.013603 5.00654e-007 1 Cryst. Rot. Z 159.764604 159.748594 -0.0160099 7.6396e-007 1 Rec. latt. a* 0.119437 0.119414 -2.28694e-005 1.28446e-009 1 Rec. latt. b* 0.119451 0.119477 2.55079e-005 1.33257e-009 1 Rec. latt. c* 0.119488 0.119486 -2.49298e-006 1.29584e-009 1 Rec. latt. al* 89.983958 89.982205 -0.00175241 7.51482e-007 1 Rec. latt. be* 90.012785 90.009425 -0.00335992 7.23452e-007 1 Rec. latt. ga* 89.977765 89.991134 0.0133688 7.07897e-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: -0.079422 -0.015628 -0.025034 ( 0.000008 0.000009 0.000008 ) -0.029272 0.032885 0.072426 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000003 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007180 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.000002 0.007184 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079422 -0.015628 -0.025034 ( 0.000008 0.000009 0.000008 ) -0.029272 0.032885 0.072426 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4118 obs out of 4618 (total:4618,skipped:0) (89.17%) unit cell: 8.3722(8) 8.3709(8) 8.3685(8) 90.015(8) 89.989(8) 90.024(8) V = 586.49(10) unit cell: 8.3705(2) 8.3705(2) 8.3705(2) 90.0 90.0 90.0 V = 586.49(3) No constraint UB - matrix: -0.079423 -0.015626 -0.025032 ( 0.000008 0.000009 0.000008 ) -0.029271 0.032885 0.072428 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036216 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000003 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007180 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.000002 0.007184 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079423 -0.015626 -0.025032 ( 0.000008 0.000009 0.000008 ) -0.029271 0.032885 0.072428 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036216 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4118 obs out of 4618 (total:4618,skipped:0) (89.17%) unit cell: 8.3721(8) 8.3710(8) 8.3685(9) 90.015(8) 89.988(8) 90.023(8) V = 586.48(10) unit cell: 8.3705(2) 8.3705(2) 8.3705(2) 90.0 90.0 90.0 V = 586.48(3) No constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3726(8) 8.3716(8) 8.3690(9) 90.016(8) 89.987(8) 90.022(8) V = 586.61(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.61(3) Cycle 1 - Res: 0.023739, da=0.021007, sx=0.002648, sy=0.003256, h=0.005916, k=0.005692, l=0.006100, LM=0.000000 Cycle 2 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003264, h=0.005905, k=0.005676, l=0.006086, LM=0.000000 Cycle 3 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003264, h=0.005905, k=0.005676, l=0.006086, LM=0.000000 Cycle 4 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003264, h=0.005905, k=0.005676, l=0.006086, LM=0.000000 Model change (all parameters): Omega Offset 0.030920 0.028323 -0.00259734 5.69296e-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 -0.155970 -0.155970 0 0 0 Det. D. Scale 52.799960 52.789352 -0.0106079 8.31013e-007 1 Det. Offset X 1027.335631 1027.319175 -0.0164565 7.14182e-006 1 Det. Offset Y 1024.796291 1024.796928 0.000637383 2.98921e-005 1 Det. Rot. X 0.721730 0.717292 -0.00443849 6.02742e-007 1 Det. Rot. Y -0.080750 -0.083085 -0.00233504 1.24342e-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 -0.024390 -0.026345 -0.00195494 6.47027e-007 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -115.336280 -115.340634 -0.00435385 5.17042e-007 1 Cryst. Rot. Y -2.436013 -2.449627 -0.0136134 5.00469e-007 1 Cryst. Rot. Z 159.764604 159.748600 -0.016004 7.6383e-007 1 Rec. latt. a* 0.119437 0.119414 -2.29901e-005 1.27783e-009 1 Rec. latt. b* 0.119451 0.119476 2.54002e-005 1.32746e-009 1 Rec. latt. c* 0.119488 0.119486 -2.61613e-006 1.28904e-009 1 Rec. latt. al* 89.983958 89.982195 -0.0017627 7.5131e-007 1 Rec. latt. be* 90.012785 90.009397 -0.00338814 7.22731e-007 1 Rec. latt. ga* 89.977765 89.991146 0.0133804 7.07705e-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: -0.079422 -0.015628 -0.025034 ( 0.000008 0.000009 0.000008 ) -0.029272 0.032885 0.072426 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000003 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007180 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.000002 0.007184 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079422 -0.015628 -0.025034 ( 0.000008 0.000009 0.000008 ) -0.029272 0.032885 0.072426 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4118 obs out of 4618 (total:4618,skipped:0) (89.17%) unit cell: 8.3722(8) 8.3709(8) 8.3685(8) 90.015(8) 89.989(8) 90.024(8) V = 586.49(10) unit cell: 8.3705(2) 8.3705(2) 8.3705(2) 90.0 90.0 90.0 V = 586.49(3) No constraint UB - matrix: -0.079423 -0.015626 -0.025032 ( 0.000008 0.000009 0.000008 ) -0.029271 0.032885 0.072427 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076512 -0.036216 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000003 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007180 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.000002 0.007184 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079423 -0.015626 -0.025032 ( 0.000008 0.000009 0.000008 ) -0.029271 0.032885 0.072427 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076512 -0.036216 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4118 obs out of 4618 (total:4618,skipped:0) (89.17%) unit cell: 8.3721(8) 8.3710(8) 8.3685(9) 90.015(8) 89.988(8) 90.023(8) V = 586.48(10) unit cell: 8.3705(2) 8.3705(2) 8.3705(2) 90.0 90.0 90.0 V = 586.48(3) No constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3726(8) 8.3716(8) 8.3690(9) 90.016(8) 89.987(8) 90.022(8) V = 586.61(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.61(3) Cycle 1 - Res: 0.023739, da=0.021007, sx=0.002648, sy=0.003256, h=0.005916, k=0.005692, l=0.006100, LM=0.000000 Cycle 2 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003265, h=0.005906, k=0.005674, l=0.006088, LM=0.000000 Cycle 3 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003265, h=0.005906, k=0.005674, l=0.006088, LM=0.000000 Cycle 4 - Res: 0.023732, da=0.021012, sx=0.002625, sy=0.003265, h=0.005906, k=0.005674, l=0.006088, LM=0.000000 Model change (all parameters): Omega Offset 0.030920 0.030920 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 -0.155970 -0.155970 0 0 0 Det. D. Scale 52.799960 52.788250 -0.0117103 7.95138e-007 1 Det. Offset X 1027.335631 1027.312195 -0.0234361 6.97599e-006 1 Det. Offset Y 1024.796291 1024.795600 -0.000690803 2.98866e-005 1 Det. Rot. X 0.721730 0.718591 -0.00313932 5.31157e-007 1 Det. Rot. Y -0.080750 -0.083125 -0.0023752 1.24324e-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 -0.024390 -0.026737 -0.00234744 6.41179e-007 1 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -115.336280 -115.340571 -0.0042913 5.16807e-007 1 Cryst. Rot. Y -2.436013 -2.449896 -0.0138825 4.96942e-007 1 Cryst. Rot. Z 159.764604 159.746190 -0.0184141 5.5147e-007 1 Rec. latt. a* 0.119437 0.119415 -2.21229e-005 1.2635e-009 1 Rec. latt. b* 0.119451 0.119478 2.67174e-005 1.29572e-009 1 Rec. latt. c* 0.119488 0.119487 -1.5102e-006 1.26598e-009 1 Rec. latt. al* 89.983958 89.982373 -0.0015849 7.50225e-007 1 Rec. latt. be* 90.012785 90.009596 -0.0031892 7.21336e-007 1 Rec. latt. ga* 89.977765 89.991172 0.0134069 7.07607e-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: -0.079421 -0.015630 -0.025037 ( 0.000008 0.000009 0.000008 ) -0.029276 0.032885 0.072426 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000003 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007180 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.000002 0.007184 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079421 -0.015630 -0.025037 ( 0.000008 0.000009 0.000008 ) -0.029276 0.032885 0.072426 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4118 obs out of 4618 (total:4618,skipped:0) (89.17%) unit cell: 8.3721(8) 8.3708(8) 8.3684(9) 90.015(8) 89.988(8) 90.024(8) V = 586.47(10) unit cell: 8.3704(2) 8.3704(2) 8.3704(2) 90.0 90.0 90.0 V = 586.47(3) No constraint UB - matrix: -0.079423 -0.015628 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032884 0.072427 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007180 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007184 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079423 -0.015628 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032884 0.072427 ( 0.000009 0.000009 0.000009 ) -0.003602 0.076513 -0.036217 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007178 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007178 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007178 ( 0.000000 0.000000 0.000000 ) UB fit with 4118 obs out of 4618 (total:4618,skipped:0) (89.17%) unit cell: 8.3720(8) 8.3709(8) 8.3684(9) 90.015(8) 89.988(8) 90.023(8) V = 586.47(10) unit cell: 8.3704(2) 8.3704(2) 8.3704(2) 90.0 90.0 90.0 V = 586.47(3) No constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079416 -0.015625 -0.025035 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072422 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3726(8) 8.3716(8) 8.3690(9) 90.016(8) 89.987(8) 90.022(8) V = 586.61(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.61(3) Cycle 1 - Res: 0.023739, da=0.021007, sx=0.002648, sy=0.003256, h=0.005916, k=0.005692, l=0.006100, LM=0.000000 Cycle 2 - Res: 0.023734, da=0.021013, sx=0.002625, sy=0.003263, h=0.005903, k=0.005674, l=0.006094, LM=0.000000 Cycle 3 - Res: 0.023734, da=0.021013, sx=0.002625, sy=0.003263, h=0.005903, k=0.005674, l=0.006094, LM=0.000000 Cycle 4 - Res: 0.023734, da=0.021013, sx=0.002625, sy=0.003263, h=0.005903, k=0.005674, l=0.006094, LM=0.000000 Model change (all parameters): Omega Offset 0.030920 0.030920 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 -0.155970 -0.155970 0 0 0 Det. D. Scale 52.799960 52.799960 0 0 0 Det. Offset X 1027.335631 1027.335631 0 6.77467e-006 1 Det. Offset Y 1024.796291 1024.796291 0 6.56691e-006 1 Det. Rot. X 0.721730 0.721730 0 0 0 Det. Rot. Y -0.080750 -0.080750 0 0 0 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 -0.024390 -0.024390 0 0 0 Beam. Rot. Z 0.000000 0.000000 0 0 0 Cryst. Rot. X -115.336280 -115.341160 -0.00488012 5.09539e-007 1 Cryst. Rot. Y -2.436013 -2.449382 -0.0133687 4.9558e-007 1 Cryst. Rot. Z 159.764604 159.744123 -0.0204802 5.04459e-007 1 Rec. latt. a* 0.119437 0.119405 -3.21271e-005 1.07025e-009 1 Rec. latt. b* 0.119451 0.119468 1.65693e-005 1.06484e-009 1 Rec. latt. c* 0.119488 0.119477 -1.09152e-005 1.1047e-009 1 Rec. latt. al* 89.983958 89.981393 -0.00256511 7.27955e-007 1 Rec. latt. be* 90.012785 90.008970 -0.00381528 7.1959e-007 1 Rec. latt. ga* 89.977765 89.991013 0.0132474 7.05662e-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: -0.079414 -0.015629 -0.025038 ( 0.000008 0.000009 0.000008 ) -0.029276 0.032882 0.072420 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000001 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000001 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079414 -0.015629 -0.025038 ( 0.000008 0.000009 0.000008 ) -0.029276 0.032882 0.072420 ( 0.000009 0.000009 0.000009 ) -0.003601 0.076506 -0.036214 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4119 obs out of 4618 (total:4618,skipped:0) (89.19%) unit cell: 8.3728(8) 8.3716(8) 8.3691(8) 90.016(8) 89.989(8) 90.024(8) V = 586.62(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.62(3) No constraint UB - matrix: -0.079415 -0.015627 -0.025036 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072421 ( 0.000009 0.000009 0.000009 ) -0.003600 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079415 -0.015627 -0.025036 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072421 ( 0.000009 0.000009 0.000009 ) -0.003600 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007177 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007177 ( 0.000000 0.000000 0.000000 ) UB fit with 4120 obs out of 4618 (total:4618,skipped:0) (89.22%) unit cell: 8.3727(8) 8.3716(8) 8.3691(9) 90.016(8) 89.988(8) 90.024(8) V = 586.61(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.61(3) WD P/CAL INFO: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a_cracker.par written Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a_peakhunt" dc proffit MEMORY INFO: Memory PF:401.0, Ph:0.0, V:685.0; MEMORY INFO: Process info - Handles: 1007, Memory: PF:191.8,peak PF: 288.9, WS: 177.4, peak WS: 189.9 MEMORY INFO: RED G:3.3,H:25.1 (#1088),V:61.1 DELETE INFO: Deleting rpi files... 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(C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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 Tue Jul 03 17:10:44 2018 Experiment file name: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a Output file name: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a Data reduction with user settings (from the wizard) UB - matrix: -0.079415 -0.015627 -0.025036 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072421 ( 0.000009 0.000009 0.000009 ) -0.003600 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3727(8) 8.3716(8) 8.3691(9) 90.016(8) 89.988(8) 90.024(8) V = 586.61(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.61(3) Lattice type F 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-293K\xs1714a\xs1714a.errmod) Per-frame model refinement: ON Single frame average background scaling: OFF Dual wavelength al1-al2: ON 2-cycle 3D peak analysis: ON Smart background: ON (window = 5, saving frames = 0, visualize frames = 1) 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 Tue Jul 03 17:10:44 2018 Experiment file name: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a Maximum reflection width (in deg): 2.00 I/sigma threshold: 7.00 UB - matrix: -0.079415 -0.015627 -0.025036 ( 0.000008 0.000009 0.000008 ) -0.029275 0.032882 0.072421 ( 0.000009 0.000009 0.000009 ) -0.003600 0.076506 -0.036213 ( 0.000008 0.000008 0.000008 ) M - matrix: 0.007177 0.000003 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000003 0.007179 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007183 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3727(8) 8.3716(8) 8.3691(9) 90.016(8) 89.988(8) 90.024(8) V = 586.61(10) unit cell: 8.3711(2) 8.3711(2) 8.3711(2) 90.0 90.0 90.0 V = 586.61(3) Lattice type F used *** 3D peak analysis started - run 1 *** Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec) at th=-30.951, ka=-77.000,ph=0.000 HKL list info: 739 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= -31.11 ka= -77.13 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=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-293K\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_85.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_85.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_1_85.rpb 7 of 428 peaks identified as outliers and rejected 421 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_1" 421 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_1.tabbin file 421 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.73- 1.35 | 42 | 0.974 ( 0.193) | 1.265 ( 0.732) | 1.325 ( 1.436) | 1.33- 1.12 | 42 | 1.070 ( 0.108) | 1.093 ( 0.125) | 1.215 ( 0.517) | 1.09- 0.97 | 42 | 1.071 ( 0.102) | 1.089 ( 0.134) | 1.138 ( 0.402) | 0.96- 0.88 | 42 | 1.077 ( 0.107) | 1.054 ( 0.127) | 1.167 ( 0.430) | 0.87- 0.82 | 42 | 1.099 ( 0.102) | 1.049 ( 0.132) | 1.340 ( 0.477) | 0.81- 0.75 | 42 | 1.110 ( 0.090) | 1.014 ( 0.119) | 1.335 ( 0.536) | 0.75- 0.71 | 42 | 1.095 ( 0.088) | 0.958 ( 0.121) | 1.330 ( 0.493) | 0.71- 0.67 | 42 | 1.096 ( 0.072) | 0.882 ( 0.057) | 1.389 ( 0.476) | 0.67- 0.64 | 42 | 1.077 ( 0.054) | 0.887 ( 0.110) | 1.431 ( 0.518) | 0.64- 0.60 | 43 | 1.040 ( 0.085) | 0.840 ( 0.052) | 1.355 ( 0.581) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.73- 0.60 | 421 | 1.071 ( 0.112) | 1.013 ( 0.282) | 1.303 ( 0.659) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_1" UB fit with 420 obs out of 421 (total:421,skipped:0) (99.76%) UB - matrix: -0.079518 -0.015429 -0.024702 ( 0.000012 0.000014 0.000014 ) -0.029058 0.033007 0.072531 ( 0.000012 0.000014 0.000014 ) -0.003413 0.076493 -0.036087 ( 0.000012 0.000015 0.000015 ) M - matrix: 0.007179 0.000007 -0.000020 ( 0.000002 0.000002 0.000002 ) 0.000007 0.007179 0.000015 ( 0.000002 0.000002 0.000002 ) -0.000020 0.000015 0.007173 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3713(12) 8.3716(14) 8.3748(14) 90.118(13) 89.839(13) 90.054(13) V = 586.92(16) OTKP changes: 420 1 1 1 OTKP changes: 420 1 1 1 OTKP changes: 420 1 1 1 No constraint UB - matrix: -0.079569 -0.015521 -0.024682 ( 0.000012 0.000014 0.000014 ) -0.028865 0.033069 0.072581 ( 0.000009 0.000011 0.000011 ) -0.003548 0.076631 -0.036232 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007177 0.000009 -0.000003 ( 0.000002 0.000001 0.000001 ) 0.000009 0.007207 0.000007 ( 0.000001 0.000002 0.000001 ) -0.000003 0.000007 0.007190 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.079569 -0.015521 -0.024682 ( 0.000012 0.000014 0.000014 ) -0.028865 0.033069 0.072581 ( 0.000009 0.000011 0.000011 ) -0.003548 0.076631 -0.036232 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007183 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007183 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007183 ( 0.000000 0.000000 0.000001 ) UB fit with 421 obs out of 421 (total:421,skipped:0) (100.00%) unit cell: 8.3725(12) 8.3553(12) 8.3650(11) 90.054(11) 89.980(11) 90.068(12) V = 585.17(14) unit cell: 8.3643(4) 8.3643(4) 8.3643(4) 90.0 90.0 90.0 V = 585.17(5) *** 3D peak analysis started - run 1 (2nd cycle) *** Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec) at th=-30.951, ka=-77.000,ph=0.000 HKL list info: 738 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079569 -0.015521 -0.024682 ( 0.000012 0.000014 0.000014 ) -0.028865 0.033069 0.072581 ( 0.000009 0.000011 0.000011 ) -0.003548 0.076631 -0.036232 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007177 0.000009 -0.000003 ( 0.000002 0.000001 0.000001 ) 0.000009 0.007207 0.000007 ( 0.000001 0.000002 0.000001 ) -0.000003 0.000007 0.007190 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.079569 -0.015521 -0.024682 ( 0.000012 0.000014 0.000014 ) -0.028865 0.033069 0.072581 ( 0.000009 0.000011 0.000011 ) -0.003548 0.076631 -0.036232 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007183 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007183 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007183 ( 0.000000 0.000000 0.000001 ) UB fit with 421 obs out of 421 (total:421,skipped:0) (100.00%) unit cell: 8.3725(12) 8.3553(12) 8.3650(11) 90.054(11) 89.980(11) 90.068(12) V = 585.17(14) unit cell: 8.3643(4) 8.3643(4) 8.3643(4) 90.0 90.0 90.0 V = 585.17(5) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079569 -0.015521 -0.024682 ( 0.000012 0.000014 0.000014 ) -0.028865 0.033069 0.072581 ( 0.000009 0.000011 0.000011 ) -0.003548 0.076631 -0.036232 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007177 0.000009 -0.000003 ( 0.000002 0.000001 0.000001 ) 0.000009 0.007207 0.000007 ( 0.000001 0.000002 0.000001 ) -0.000003 0.000007 0.007190 ( 0.000001 0.000001 0.000002 ) Constraint UB - matrix: -0.079569 -0.015521 -0.024682 ( 0.000012 0.000014 0.000014 ) -0.028865 0.033069 0.072581 ( 0.000009 0.000011 0.000011 ) -0.003548 0.076631 -0.036232 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007183 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007183 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007183 ( 0.000000 0.000000 0.000001 ) UB fit with 421 obs out of 421 (total:421,skipped:0) (100.00%) unit cell: 8.3725(12) 8.3553(12) 8.3650(11) 90.054(11) 89.980(11) 90.068(12) V = 585.17(14) unit cell: 8.3643(4) 8.3643(4) 8.3643(4) 90.0 90.0 90.0 V = 585.17(5) 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= -31.11 ka= -77.13 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=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-293K\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_85.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_85.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_1_85.rpb 8 of 432 peaks identified as outliers and rejected 424 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_1" 424 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_1.tabbin file 424 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 1.36 | 42 | 0.949 ( 0.139) | 1.271 ( 0.726) | 1.423 ( 1.394) | 1.36- 1.12 | 42 | 1.069 ( 0.108) | 1.122 ( 0.230) | 1.203 ( 0.486) | 1.12- 0.96 | 42 | 1.080 ( 0.094) | 1.097 ( 0.127) | 1.196 ( 0.455) | 0.96- 0.88 | 42 | 1.065 ( 0.116) | 1.042 ( 0.125) | 1.113 ( 0.359) | 0.88- 0.82 | 42 | 1.096 ( 0.103) | 1.048 ( 0.137) | 1.280 ( 0.431) | 0.82- 0.75 | 42 | 1.100 ( 0.099) | 1.003 ( 0.131) | 1.308 ( 0.531) | 0.75- 0.71 | 42 | 1.101 ( 0.084) | 0.963 ( 0.109) | 1.384 ( 0.468) | 0.71- 0.68 | 42 | 1.092 ( 0.074) | 0.891 ( 0.080) | 1.401 ( 0.452) | 0.68- 0.64 | 42 | 1.077 ( 0.056) | 0.886 ( 0.109) | 1.342 ( 0.521) | 0.64- 0.60 | 46 | 1.038 ( 0.080) | 0.844 ( 0.054) | 1.405 ( 0.579) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 0.60 | 424 | 1.067 ( 0.107) | 1.015 ( 0.287) | 1.306 ( 0.641) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 2 *** Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec) at th=-30.951, ka=-50.000,ph=99.000 HKL list info: 675 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= -31.11 ka= -50.13 ph= 99.00 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=99, 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-293K\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, 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-293K\xs1714a\tmp\xs1714a_back_2_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, 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-293K\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_75.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_75.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_75.rpb 3 of 402 peaks identified as outliers and rejected 399 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_2" 399 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_2.tabbin file 399 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.71- 1.33 | 40 | 0.995 ( 0.139) | 1.248 ( 0.633) | 1.326 ( 1.469) | 1.33- 1.11 | 40 | 1.026 ( 0.091) | 1.097 ( 0.125) | 1.057 ( 0.432) | 1.11- 0.97 | 40 | 1.022 ( 0.091) | 1.100 ( 0.128) | 0.999 ( 0.327) | 0.97- 0.88 | 40 | 1.006 ( 0.096) | 1.059 ( 0.145) | 1.145 ( 0.489) | 0.88- 0.82 | 40 | 1.013 ( 0.085) | 1.061 ( 0.153) | 1.070 ( 0.330) | 0.82- 0.75 | 40 | 0.986 ( 0.077) | 1.019 ( 0.123) | 1.128 ( 0.355) | 0.75- 0.71 | 40 | 0.992 ( 0.055) | 1.019 ( 0.145) | 1.081 ( 0.405) | 0.71- 0.67 | 40 | 0.965 ( 0.044) | 0.907 ( 0.084) | 1.147 ( 0.480) | 0.67- 0.64 | 40 | 0.943 ( 0.037) | 0.874 ( 0.069) | 1.102 ( 0.422) | 0.64- 0.60 | 39 | 0.914 ( 0.035) | 0.858 ( 0.060) | 1.339 ( 0.481) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.71- 0.60 | 399 | 0.987 ( 0.088) | 1.025 ( 0.257) | 1.139 ( 0.620) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_2" UB fit with 398 obs out of 399 (total:399,skipped:0) (99.75%) UB - matrix: -0.079586 -0.015595 -0.024972 ( 0.000015 0.000011 0.000014 ) -0.029185 0.032903 0.072372 ( 0.000018 0.000013 0.000016 ) -0.003750 0.076386 -0.036376 ( 0.000014 0.000010 0.000013 ) M - matrix: 0.007200 -0.000006 0.000012 ( 0.000003 0.000002 0.000002 ) -0.000006 0.007161 -0.000008 ( 0.000002 0.000002 0.000002 ) 0.000012 -0.000008 0.007185 ( 0.000002 0.000002 0.000003 ) unit cell: 8.3593(15) 8.3821(12) 8.3682(15) 89.937(13) 90.093(15) 89.956(13) V = 586.35(17) OTKP changes: 399 1 1 1 OTKP changes: 399 1 1 1 OTKP changes: 399 1 1 1 No constraint UB - matrix: -0.079584 -0.015608 -0.024873 ( 0.000015 0.000011 0.000013 ) -0.029206 0.032859 0.072523 ( 0.000017 0.000013 0.000016 ) -0.003715 0.076592 -0.036262 ( 0.000011 0.000008 0.000010 ) M - matrix: 0.007200 -0.000002 -0.000004 ( 0.000003 0.000001 0.000002 ) -0.000002 0.007190 -0.000006 ( 0.000001 0.000002 0.000001 ) -0.000004 -0.000006 0.007193 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079584 -0.015608 -0.024873 ( 0.000015 0.000011 0.000013 ) -0.029206 0.032859 0.072523 ( 0.000017 0.000013 0.000016 ) -0.003715 0.076592 -0.036262 ( 0.000011 0.000008 0.000010 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 399 obs out of 399 (total:399,skipped:0) (100.00%) unit cell: 8.3590(14) 8.3652(10) 8.3632(14) 89.951(11) 89.969(14) 89.983(11) V = 584.79(16) unit cell: 8.3624(3) 8.3624(3) 8.3624(3) 90.0 90.0 90.0 V = 584.79(4) *** 3D peak analysis started - run 2 (2nd cycle) *** Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec) at th=-30.951, ka=-50.000,ph=99.000 HKL list info: 672 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079584 -0.015608 -0.024873 ( 0.000015 0.000011 0.000013 ) -0.029206 0.032859 0.072523 ( 0.000017 0.000013 0.000016 ) -0.003715 0.076592 -0.036262 ( 0.000011 0.000008 0.000010 ) M - matrix: 0.007200 -0.000002 -0.000004 ( 0.000003 0.000001 0.000002 ) -0.000002 0.007190 -0.000006 ( 0.000001 0.000002 0.000001 ) -0.000004 -0.000006 0.007193 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079584 -0.015608 -0.024873 ( 0.000015 0.000011 0.000013 ) -0.029206 0.032859 0.072523 ( 0.000017 0.000013 0.000016 ) -0.003715 0.076592 -0.036262 ( 0.000011 0.000008 0.000010 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 399 obs out of 399 (total:399,skipped:0) (100.00%) unit cell: 8.3590(14) 8.3652(10) 8.3632(14) 89.951(11) 89.969(14) 89.983(11) V = 584.79(16) unit cell: 8.3624(3) 8.3624(3) 8.3624(3) 90.0 90.0 90.0 V = 584.79(4) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079584 -0.015608 -0.024873 ( 0.000015 0.000011 0.000013 ) -0.029206 0.032859 0.072523 ( 0.000017 0.000013 0.000016 ) -0.003715 0.076592 -0.036262 ( 0.000011 0.000008 0.000010 ) M - matrix: 0.007200 -0.000002 -0.000004 ( 0.000003 0.000001 0.000002 ) -0.000002 0.007190 -0.000006 ( 0.000001 0.000002 0.000001 ) -0.000004 -0.000006 0.007193 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079584 -0.015608 -0.024873 ( 0.000015 0.000011 0.000013 ) -0.029206 0.032859 0.072523 ( 0.000017 0.000013 0.000016 ) -0.003715 0.076592 -0.036262 ( 0.000011 0.000008 0.000010 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 399 obs out of 399 (total:399,skipped:0) (100.00%) unit cell: 8.3590(14) 8.3652(10) 8.3632(14) 89.951(11) 89.969(14) 89.983(11) V = 584.79(16) unit cell: 8.3624(3) 8.3624(3) 8.3624(3) 90.0 90.0 90.0 V = 584.79(4) 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= -31.11 ka= -50.13 ph= 99.00 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=99, 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-293K\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, 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-293K\xs1714a\tmp\xs1714a_back_2_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, 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-293K\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_75.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_75.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_75.rpb 3 of 402 peaks identified as outliers and rejected 399 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_2" 399 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_2.tabbin file 399 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.75- 1.32 | 40 | 0.989 ( 0.132) | 1.272 ( 0.705) | 1.281 ( 1.116) | 1.32- 1.11 | 40 | 1.017 ( 0.092) | 1.091 ( 0.113) | 1.058 ( 0.432) | 1.09- 0.96 | 40 | 1.042 ( 0.094) | 1.152 ( 0.325) | 1.055 ( 0.386) | 0.96- 0.88 | 40 | 1.003 ( 0.096) | 1.054 ( 0.146) | 1.087 ( 0.389) | 0.88- 0.82 | 40 | 1.017 ( 0.083) | 1.064 ( 0.149) | 1.036 ( 0.326) | 0.82- 0.75 | 40 | 0.990 ( 0.076) | 1.033 ( 0.139) | 1.111 ( 0.337) | 0.75- 0.72 | 40 | 0.983 ( 0.059) | 1.002 ( 0.140) | 1.165 ( 0.523) | 0.71- 0.67 | 40 | 0.969 ( 0.044) | 0.906 ( 0.083) | 1.221 ( 0.481) | 0.67- 0.64 | 40 | 0.940 ( 0.036) | 0.882 ( 0.095) | 1.143 ( 0.465) | 0.64- 0.60 | 39 | 0.913 ( 0.034) | 0.855 ( 0.059) | 1.291 ( 0.462) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.75- 0.60 | 399 | 0.986 ( 0.088) | 1.031 ( 0.294) | 1.144 ( 0.545) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 3 *** Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec) at th=31.107, ka=77.000,ph=150.000 HKL list info: 733 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= 30.95 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=108, 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-293K\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_84.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_84.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_84.rpb 8 of 462 peaks identified as outliers and rejected 454 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_3" 454 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_3.tabbin file 454 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 1.47 | 45 | 1.046 ( 0.261) | 1.231 ( 0.655) | 1.152 ( 0.641) | 1.47- 1.17 | 45 | 1.041 ( 0.108) | 1.150 ( 0.453) | 1.020 ( 0.506) | 1.17- 1.02 | 45 | 1.015 ( 0.086) | 1.037 ( 0.138) | 1.017 ( 0.420) | 1.02- 0.92 | 45 | 0.995 ( 0.084) | 1.004 ( 0.120) | 1.021 ( 0.391) | 0.92- 0.84 | 45 | 1.018 ( 0.079) | 0.988 ( 0.115) | 1.137 ( 0.423) | 0.84- 0.78 | 45 | 1.003 ( 0.073) | 0.973 ( 0.116) | 1.080 ( 0.393) | 0.78- 0.73 | 45 | 0.992 ( 0.067) | 0.948 ( 0.088) | 1.149 ( 0.457) | 0.73- 0.68 | 45 | 0.970 ( 0.049) | 0.880 ( 0.066) | 1.294 ( 0.490) | 0.68- 0.64 | 45 | 0.942 ( 0.041) | 0.843 ( 0.037) | 1.234 ( 0.477) | 0.64- 0.60 | 49 | 0.917 ( 0.041) | 0.835 ( 0.037) | 1.244 ( 0.533) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 0.60 | 454 | 0.993 ( 0.114) | 0.988 ( 0.291) | 1.136 ( 0.489) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_3" UB fit with 451 obs out of 454 (total:454,skipped:0) (99.34%) UB - matrix: -0.079680 -0.015490 -0.024992 ( 0.000015 0.000013 0.000017 ) -0.029188 0.033141 0.072575 ( 0.000012 0.000010 0.000014 ) -0.003663 0.076577 -0.036249 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007214 -0.000014 0.000006 ( 0.000003 0.000002 0.000002 ) -0.000014 0.007202 0.000017 ( 0.000002 0.000002 0.000001 ) 0.000006 0.000017 0.007206 ( 0.000002 0.000001 0.000002 ) unit cell: 8.3509(15) 8.3578(11) 8.3559(13) 90.131(12) 90.047(14) 89.892(13) V = 583.20(16) OTKP changes: 451 1 1 1 OTKP changes: 451 1 1 1 OTKP changes: 451 1 1 1 No constraint UB - matrix: -0.079522 -0.015501 -0.025040 ( 0.000014 0.000012 0.000016 ) -0.029301 0.032964 0.072490 ( 0.000010 0.000009 0.000012 ) -0.003586 0.076563 -0.036307 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007195 -0.000008 -0.000003 ( 0.000002 0.000001 0.000002 ) -0.000008 0.007189 -0.000002 ( 0.000001 0.000002 0.000001 ) -0.000003 -0.000002 0.007200 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079522 -0.015501 -0.025040 ( 0.000014 0.000012 0.000016 ) -0.029301 0.032964 0.072490 ( 0.000010 0.000009 0.000012 ) -0.003586 0.076563 -0.036307 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 453 obs out of 454 (total:454,skipped:0) (99.78%) unit cell: 8.3620(14) 8.3657(11) 8.3592(11) 89.983(11) 89.979(12) 89.938(12) V = 584.76(15) unit cell: 8.3623(3) 8.3623(3) 8.3623(3) 90.0 90.0 90.0 V = 584.76(4) *** 3D peak analysis started - run 3 (2nd cycle) *** Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec) at th=31.107, ka=77.000,ph=150.000 HKL list info: 733 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079522 -0.015501 -0.025040 ( 0.000014 0.000012 0.000016 ) -0.029301 0.032964 0.072490 ( 0.000010 0.000009 0.000012 ) -0.003586 0.076563 -0.036307 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007195 -0.000008 -0.000003 ( 0.000002 0.000001 0.000002 ) -0.000008 0.007189 -0.000002 ( 0.000001 0.000002 0.000001 ) -0.000003 -0.000002 0.007200 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079522 -0.015501 -0.025040 ( 0.000014 0.000012 0.000016 ) -0.029301 0.032964 0.072490 ( 0.000010 0.000009 0.000012 ) -0.003586 0.076563 -0.036307 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 453 obs out of 454 (total:454,skipped:0) (99.78%) unit cell: 8.3620(14) 8.3657(11) 8.3592(11) 89.983(11) 89.979(12) 89.938(12) V = 584.76(15) unit cell: 8.3623(3) 8.3623(3) 8.3623(3) 90.0 90.0 90.0 V = 584.76(4) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079522 -0.015501 -0.025040 ( 0.000014 0.000012 0.000016 ) -0.029301 0.032964 0.072490 ( 0.000010 0.000009 0.000012 ) -0.003586 0.076563 -0.036307 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007195 -0.000008 -0.000003 ( 0.000002 0.000001 0.000002 ) -0.000008 0.007189 -0.000002 ( 0.000001 0.000002 0.000001 ) -0.000003 -0.000002 0.007200 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079522 -0.015501 -0.025040 ( 0.000014 0.000012 0.000016 ) -0.029301 0.032964 0.072490 ( 0.000010 0.000009 0.000012 ) -0.003586 0.076563 -0.036307 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007188 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007188 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007188 ( 0.000000 0.000000 0.000001 ) UB fit with 453 obs out of 454 (total:454,skipped:0) (99.78%) unit cell: 8.3620(14) 8.3657(11) 8.3592(11) 89.983(11) 89.979(12) 89.938(12) V = 584.76(15) unit cell: 8.3623(3) 8.3623(3) 8.3623(3) 90.0 90.0 90.0 V = 584.76(4) 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= 30.95 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=108, 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-293K\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_84.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_84.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_84.rpb 9 of 465 peaks identified as outliers and rejected 456 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_3" 456 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_3.tabbin file 456 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 1.48 | 46 | 1.002 ( 0.156) | 1.188 ( 0.647) | 1.174 ( 0.764) | 1.47- 1.17 | 46 | 1.039 ( 0.100) | 1.108 ( 0.357) | 0.983 ( 0.390) | 1.17- 1.02 | 46 | 1.008 ( 0.085) | 1.095 ( 0.366) | 1.029 ( 0.439) | 1.02- 0.92 | 46 | 1.005 ( 0.081) | 1.019 ( 0.115) | 1.027 ( 0.396) | 0.92- 0.84 | 46 | 1.008 ( 0.086) | 0.982 ( 0.111) | 1.084 ( 0.381) | 0.84- 0.76 | 46 | 0.994 ( 0.083) | 0.970 ( 0.116) | 1.076 ( 0.404) | 0.76- 0.72 | 46 | 0.997 ( 0.049) | 0.948 ( 0.092) | 1.173 ( 0.459) | 0.72- 0.68 | 46 | 0.965 ( 0.049) | 0.879 ( 0.066) | 1.250 ( 0.484) | 0.68- 0.64 | 46 | 0.939 ( 0.045) | 0.845 ( 0.039) | 1.230 ( 0.469) | 0.64- 0.60 | 42 | 0.916 ( 0.040) | 0.834 ( 0.036) | 1.309 ( 0.607) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.60 | 456 | 0.988 ( 0.091) | 0.988 ( 0.294) | 1.132 ( 0.502) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 4 *** Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec) at th=31.107, ka=77.000,ph=-90.000 HKL list info: 730 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= 30.95 ka= 76.87 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=108, 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-293K\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_84.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_84.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_84.rpb 8 of 461 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-293K\xs1714a\tmp\xs1714a_proffitpeak_4" 453 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_4.tabbin file 453 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.80- 1.40 | 45 | 1.034 ( 0.173) | 1.116 ( 0.433) | 1.161 ( 0.826) | 1.40- 1.14 | 45 | 1.053 ( 0.103) | 1.197 ( 0.442) | 1.066 ( 0.642) | 1.14- 0.98 | 45 | 1.017 ( 0.110) | 1.109 ( 0.407) | 0.971 ( 0.344) | 0.98- 0.91 | 45 | 1.047 ( 0.082) | 1.051 ( 0.122) | 1.071 ( 0.396) | 0.91- 0.83 | 45 | 1.022 ( 0.097) | 0.985 ( 0.125) | 1.187 ( 0.509) | 0.82- 0.76 | 45 | 1.045 ( 0.080) | 1.000 ( 0.127) | 1.114 ( 0.461) | 0.76- 0.72 | 45 | 1.031 ( 0.058) | 0.959 ( 0.122) | 1.297 ( 0.511) | 0.72- 0.68 | 45 | 1.014 ( 0.042) | 0.903 ( 0.079) | 1.307 ( 0.521) | 0.68- 0.64 | 45 | 0.983 ( 0.046) | 0.870 ( 0.083) | 1.280 ( 0.528) | 0.64- 0.60 | 48 | 0.961 ( 0.038) | 0.831 ( 0.039) | 1.343 ( 0.522) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.80- 0.60 | 453 | 1.020 ( 0.095) | 1.001 ( 0.273) | 1.181 ( 0.554) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_4" UB fit with 451 obs out of 453 (total:453,skipped:0) (99.56%) UB - matrix: -0.079621 -0.015776 -0.024942 ( 0.000013 0.000013 0.000008 ) -0.029324 0.032953 0.072587 ( 0.000016 0.000016 0.000010 ) -0.003628 0.076593 -0.036207 ( 0.000014 0.000014 0.000008 ) M - matrix: 0.007213 0.000012 -0.000011 ( 0.000002 0.000002 0.000001 ) 0.000012 0.007201 0.000012 ( 0.000002 0.000002 0.000001 ) -0.000011 0.000012 0.007202 ( 0.000001 0.000001 0.000002 ) unit cell: 8.3519(13) 8.3585(13) 8.3581(12) 90.097(12) 89.910(12) 90.095(12) V = 583.47(15) OTKP changes: 451 1 1 1 OTKP changes: 451 1 1 1 OTKP changes: 451 1 1 1 No constraint UB - matrix: -0.079493 -0.015718 -0.025091 ( 0.000013 0.000013 0.000008 ) -0.029394 0.032931 0.072378 ( 0.000013 0.000013 0.000008 ) -0.003716 0.076578 -0.036253 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007197 -0.000003 0.000002 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007196 0.000002 ( 0.000002 0.000002 0.000001 ) 0.000002 0.000002 0.007182 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079493 -0.015718 -0.025091 ( 0.000013 0.000013 0.000008 ) -0.029394 0.032931 0.072378 ( 0.000013 0.000013 0.000008 ) -0.003716 0.076578 -0.036253 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 452 obs out of 453 (total:453,skipped:0) (99.78%) unit cell: 8.3609(12) 8.3617(12) 8.3694(10) 90.013(10) 90.014(11) 89.976(11) V = 585.12(14) unit cell: 8.3640(3) 8.3640(3) 8.3640(3) 90.0 90.0 90.0 V = 585.12(4) *** 3D peak analysis started - run 4 (2nd cycle) *** Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec) at th=31.107, ka=77.000,ph=-90.000 HKL list info: 729 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079493 -0.015718 -0.025091 ( 0.000013 0.000013 0.000008 ) -0.029394 0.032931 0.072378 ( 0.000013 0.000013 0.000008 ) -0.003716 0.076578 -0.036253 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007197 -0.000003 0.000002 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007196 0.000002 ( 0.000002 0.000002 0.000001 ) 0.000002 0.000002 0.007182 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079493 -0.015718 -0.025091 ( 0.000013 0.000013 0.000008 ) -0.029394 0.032931 0.072378 ( 0.000013 0.000013 0.000008 ) -0.003716 0.076578 -0.036253 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 452 obs out of 453 (total:453,skipped:0) (99.78%) unit cell: 8.3609(12) 8.3617(12) 8.3694(10) 90.013(10) 90.014(11) 89.976(11) V = 585.12(14) unit cell: 8.3640(3) 8.3640(3) 8.3640(3) 90.0 90.0 90.0 V = 585.12(4) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079493 -0.015718 -0.025091 ( 0.000013 0.000013 0.000008 ) -0.029394 0.032931 0.072378 ( 0.000013 0.000013 0.000008 ) -0.003716 0.076578 -0.036253 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007197 -0.000003 0.000002 ( 0.000002 0.000002 0.000001 ) -0.000003 0.007196 0.000002 ( 0.000002 0.000002 0.000001 ) 0.000002 0.000002 0.007182 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079493 -0.015718 -0.025091 ( 0.000013 0.000013 0.000008 ) -0.029394 0.032931 0.072378 ( 0.000013 0.000013 0.000008 ) -0.003716 0.076578 -0.036253 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007186 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007186 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007186 ( 0.000000 0.000000 0.000001 ) UB fit with 452 obs out of 453 (total:453,skipped:0) (99.78%) unit cell: 8.3609(12) 8.3617(12) 8.3694(10) 90.013(10) 90.014(11) 89.976(11) V = 585.12(14) unit cell: 8.3640(3) 8.3640(3) 8.3640(3) 90.0 90.0 90.0 V = 585.12(4) 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= 30.95 ka= 76.87 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=108, 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-293K\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_84.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_84.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_84.rpb 8 of 463 peaks identified as outliers and rejected 455 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_4" 455 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_4.tabbin file 455 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 1.41 | 46 | 1.041 ( 0.196) | 1.175 ( 0.608) | 1.191 ( 0.887) | 1.41- 1.14 | 46 | 1.063 ( 0.109) | 1.187 ( 0.430) | 1.093 ( 0.598) | 1.14- 0.98 | 46 | 1.013 ( 0.119) | 1.087 ( 0.286) | 1.048 ( 0.516) | 0.98- 0.92 | 46 | 1.041 ( 0.082) | 1.047 ( 0.121) | 1.060 ( 0.397) | 0.92- 0.82 | 46 | 1.028 ( 0.099) | 0.996 ( 0.129) | 1.168 ( 0.496) | 0.82- 0.76 | 46 | 1.045 ( 0.078) | 0.999 ( 0.128) | 1.165 ( 0.505) | 0.76- 0.72 | 46 | 1.029 ( 0.056) | 0.951 ( 0.126) | 1.329 ( 0.529) | 0.72- 0.67 | 46 | 1.017 ( 0.049) | 0.909 ( 0.088) | 1.245 ( 0.544) | 0.67- 0.64 | 46 | 0.980 ( 0.038) | 0.856 ( 0.050) | 1.317 ( 0.533) | 0.64- 0.60 | 41 | 0.960 ( 0.042) | 0.830 ( 0.041) | 1.336 ( 0.512) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.60 | 455 | 1.022 ( 0.103) | 1.006 ( 0.292) | 1.194 ( 0.575) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 5 *** Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec) at th=31.107, ka=-57.000,ph=-120.000 HKL list info: 695 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= 30.95 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-293K\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_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-293K\xs1714a\tmp\xs1714a_back_5_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_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-293K\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_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-293K\xs1714a\tmp\xs1714a_back_5_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_76.rpb 4 of 432 peaks identified as outliers and rejected 428 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_5" 428 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_5.tabbin file 428 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 1.48 | 43 | 1.000 ( 0.218) | 1.158 ( 0.635) | 1.117 ( 0.664) | 1.47- 1.17 | 43 | 1.026 ( 0.078) | 1.108 ( 0.321) | 1.006 ( 0.349) | 1.17- 1.02 | 43 | 1.020 ( 0.112) | 1.067 ( 0.298) | 1.102 ( 0.621) | 1.02- 0.92 | 43 | 0.993 ( 0.081) | 0.996 ( 0.122) | 1.000 ( 0.333) | 0.92- 0.82 | 43 | 1.018 ( 0.063) | 0.979 ( 0.094) | 1.262 ( 0.498) | 0.82- 0.76 | 43 | 1.006 ( 0.084) | 0.982 ( 0.124) | 1.138 ( 0.455) | 0.76- 0.72 | 43 | 0.973 ( 0.052) | 0.930 ( 0.078) | 1.269 ( 0.472) | 0.72- 0.68 | 43 | 0.964 ( 0.044) | 0.890 ( 0.077) | 1.305 ( 0.466) | 0.68- 0.64 | 43 | 0.933 ( 0.032) | 0.862 ( 0.061) | 1.424 ( 0.595) | 0.64- 0.61 | 41 | 0.895 ( 0.032) | 0.828 ( 0.029) | 1.343 ( 0.501) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.76- 0.61 | 428 | 0.983 ( 0.103) | 0.981 ( 0.275) | 1.196 ( 0.524) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_5" UB fit with 426 obs out of 428 (total:428,skipped:0) (99.53%) UB - matrix: -0.079598 -0.015796 -0.025186 ( 0.000017 0.000018 0.000011 ) -0.029421 0.032798 0.072417 ( 0.000011 0.000011 0.000007 ) -0.003647 0.076640 -0.036419 ( 0.000014 0.000015 0.000009 ) M - matrix: 0.007215 0.000013 0.000007 ( 0.000003 0.000002 0.000001 ) 0.000013 0.007199 -0.000018 ( 0.000002 0.000002 0.000001 ) 0.000007 -0.000018 0.007205 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3507(15) 8.3599(13) 8.3564(10) 89.856(11) 90.056(12) 90.103(14) V = 583.36(16) OTKP changes: 426 1 1 1 OTKP changes: 426 1 1 1 OTKP changes: 426 1 1 1 No constraint UB - matrix: -0.079450 -0.015707 -0.025255 ( 0.000016 0.000017 0.000011 ) -0.029431 0.032804 0.072425 ( 0.000012 0.000012 0.000008 ) -0.003633 0.076658 -0.036198 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007192 0.000004 0.000006 ( 0.000003 0.000002 0.000001 ) 0.000004 0.007199 -0.000002 ( 0.000002 0.000002 0.000001 ) 0.000006 -0.000002 0.007193 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079450 -0.015707 -0.025255 ( 0.000016 0.000017 0.000011 ) -0.029431 0.032804 0.072425 ( 0.000012 0.000012 0.000008 ) -0.003633 0.076658 -0.036198 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007191 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007191 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007191 ( 0.000000 0.000000 0.000001 ) UB fit with 427 obs out of 428 (total:428,skipped:0) (99.77%) unit cell: 8.3640(14) 8.3596(10) 8.3630(10) 89.981(10) 90.051(12) 90.032(12) V = 584.74(14) unit cell: 8.3622(3) 8.3622(3) 8.3622(3) 90.0 90.0 90.0 V = 584.74(4) *** 3D peak analysis started - run 5 (2nd cycle) *** Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec) at th=31.107, ka=-57.000,ph=-120.000 HKL list info: 695 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079450 -0.015707 -0.025255 ( 0.000016 0.000017 0.000011 ) -0.029431 0.032804 0.072425 ( 0.000012 0.000012 0.000008 ) -0.003633 0.076658 -0.036198 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007192 0.000004 0.000006 ( 0.000003 0.000002 0.000001 ) 0.000004 0.007199 -0.000002 ( 0.000002 0.000002 0.000001 ) 0.000006 -0.000002 0.007193 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079450 -0.015707 -0.025255 ( 0.000016 0.000017 0.000011 ) -0.029431 0.032804 0.072425 ( 0.000012 0.000012 0.000008 ) -0.003633 0.076658 -0.036198 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007191 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007191 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007191 ( 0.000000 0.000000 0.000001 ) UB fit with 427 obs out of 428 (total:428,skipped:0) (99.77%) unit cell: 8.3640(14) 8.3596(10) 8.3630(10) 89.981(10) 90.051(12) 90.032(12) V = 584.74(14) unit cell: 8.3622(3) 8.3622(3) 8.3622(3) 90.0 90.0 90.0 V = 584.74(4) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079450 -0.015707 -0.025255 ( 0.000016 0.000017 0.000011 ) -0.029431 0.032804 0.072425 ( 0.000012 0.000012 0.000008 ) -0.003633 0.076658 -0.036198 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007192 0.000004 0.000006 ( 0.000003 0.000002 0.000001 ) 0.000004 0.007199 -0.000002 ( 0.000002 0.000002 0.000001 ) 0.000006 -0.000002 0.007193 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079450 -0.015707 -0.025255 ( 0.000016 0.000017 0.000011 ) -0.029431 0.032804 0.072425 ( 0.000012 0.000012 0.000008 ) -0.003633 0.076658 -0.036198 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007191 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007191 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007191 ( 0.000000 0.000000 0.000001 ) UB fit with 427 obs out of 428 (total:428,skipped:0) (99.77%) unit cell: 8.3640(14) 8.3596(10) 8.3630(10) 89.981(10) 90.051(12) 90.032(12) V = 584.74(14) unit cell: 8.3622(3) 8.3622(3) 8.3622(3) 90.0 90.0 90.0 V = 584.74(4) 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= 30.95 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-293K\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_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-293K\xs1714a\tmp\xs1714a_back_5_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_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-293K\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_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-293K\xs1714a\tmp\xs1714a_back_5_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_76.rpb 7 of 438 peaks identified as outliers and rejected 431 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_5" 431 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_5.tabbin file 431 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 1.48 | 43 | 0.988 ( 0.180) | 1.146 ( 0.555) | 1.113 ( 0.660) | 1.47- 1.17 | 43 | 1.023 ( 0.085) | 1.114 ( 0.449) | 0.986 ( 0.349) | 1.17- 1.02 | 43 | 1.011 ( 0.082) | 1.063 ( 0.198) | 1.020 ( 0.396) | 1.02- 0.92 | 43 | 0.992 ( 0.084) | 0.999 ( 0.122) | 1.005 ( 0.368) | 0.92- 0.84 | 43 | 1.018 ( 0.066) | 0.984 ( 0.099) | 1.253 ( 0.468) | 0.84- 0.78 | 43 | 1.006 ( 0.088) | 0.980 ( 0.129) | 1.151 ( 0.501) | 0.78- 0.73 | 43 | 0.971 ( 0.054) | 0.931 ( 0.083) | 1.207 ( 0.442) | 0.72- 0.68 | 43 | 0.968 ( 0.046) | 0.898 ( 0.078) | 1.305 ( 0.467) | 0.68- 0.64 | 43 | 0.935 ( 0.033) | 0.863 ( 0.059) | 1.402 ( 0.569) | 0.64- 0.61 | 44 | 0.896 ( 0.031) | 0.831 ( 0.032) | 1.368 ( 0.515) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 0.61 | 431 | 0.980 ( 0.093) | 0.980 ( 0.265) | 1.182 ( 0.503) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 6 *** Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec) at th=31.107, ka=77.000,ph=30.000 HKL list info: 740 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= 30.95 ka= 76.87 ph= 30.00 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=108, 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-293K\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_84.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_84.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_84.rpb 7 of 469 peaks identified as outliers and rejected 462 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_6" 462 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_6.tabbin file 462 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 1.41 | 46 | 1.027 ( 0.157) | 1.192 ( 0.519) | 1.178 ( 0.790) | 1.41- 1.17 | 46 | 1.005 ( 0.113) | 1.153 ( 0.450) | 1.085 ( 0.526) | 1.17- 1.02 | 46 | 1.021 ( 0.086) | 1.134 ( 0.352) | 0.955 ( 0.363) | 1.02- 0.92 | 46 | 0.996 ( 0.088) | 1.044 ( 0.114) | 1.010 ( 0.471) | 0.92- 0.84 | 46 | 1.006 ( 0.083) | 1.016 ( 0.114) | 1.089 ( 0.357) | 0.84- 0.76 | 46 | 0.990 ( 0.073) | 0.985 ( 0.119) | 1.087 ( 0.414) | 0.76- 0.72 | 46 | 0.977 ( 0.068) | 0.921 ( 0.095) | 1.235 ( 0.445) | 0.72- 0.68 | 46 | 0.963 ( 0.044) | 0.910 ( 0.087) | 1.256 ( 0.452) | 0.68- 0.64 | 46 | 0.943 ( 0.037) | 0.857 ( 0.059) | 1.248 ( 0.442) | 0.64- 0.60 | 48 | 0.906 ( 0.040) | 0.833 ( 0.058) | 1.350 ( 0.526) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.82- 0.60 | 462 | 0.983 ( 0.093) | 1.004 ( 0.283) | 1.150 ( 0.507) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_6" UB fit with 459 obs out of 462 (total:462,skipped:0) (99.35%) UB - matrix: -0.079612 -0.015550 -0.025273 ( 0.000010 0.000013 0.000014 ) -0.029421 0.032784 0.072583 ( 0.000011 0.000014 0.000015 ) -0.003541 0.076609 -0.036188 ( 0.000010 0.000013 0.000013 ) M - matrix: 0.007216 0.000002 0.000005 ( 0.000002 0.000001 0.000002 ) 0.000002 0.007186 0.000000 ( 0.000001 0.000002 0.000002 ) 0.000005 0.000000 0.007217 ( 0.000002 0.000002 0.000003 ) unit cell: 8.3498(11) 8.3676(13) 8.3496(14) 90.002(13) 90.037(12) 90.016(12) V = 583.37(15) OTKP changes: 460 1 1 1 OTKP changes: 460 1 1 1 OTKP changes: 460 1 1 1 No constraint UB - matrix: -0.079403 -0.015707 -0.025325 ( 0.000008 0.000010 0.000010 ) -0.029496 0.032777 0.072423 ( 0.000011 0.000014 0.000015 ) -0.003534 0.076652 -0.036091 ( 0.000009 0.000011 0.000012 ) M - matrix: 0.007187 0.000010 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000010 0.007197 0.000005 ( 0.000001 0.000002 0.000002 ) 0.000002 0.000005 0.007189 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.079403 -0.015707 -0.025325 ( 0.000008 0.000010 0.000010 ) -0.029496 0.032777 0.072423 ( 0.000011 0.000014 0.000015 ) -0.003534 0.076652 -0.036091 ( 0.000009 0.000011 0.000012 ) M - matrix: 0.007185 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007185 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007185 ( 0.000000 0.000000 0.000001 ) UB fit with 461 obs out of 462 (total:462,skipped:0) (99.78%) unit cell: 8.3666(9) 8.3611(12) 8.3656(13) 90.041(12) 90.018(10) 90.076(10) V = 585.21(14) unit cell: 8.3644(3) 8.3644(3) 8.3644(3) 90.0 90.0 90.0 V = 585.21(4) *** 3D peak analysis started - run 6 (2nd cycle) *** Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec) at th=31.107, ka=77.000,ph=30.000 HKL list info: 738 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079403 -0.015707 -0.025325 ( 0.000008 0.000010 0.000010 ) -0.029496 0.032777 0.072423 ( 0.000011 0.000014 0.000015 ) -0.003534 0.076652 -0.036091 ( 0.000009 0.000011 0.000012 ) M - matrix: 0.007187 0.000010 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000010 0.007197 0.000005 ( 0.000001 0.000002 0.000002 ) 0.000002 0.000005 0.007189 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.079403 -0.015707 -0.025325 ( 0.000008 0.000010 0.000010 ) -0.029496 0.032777 0.072423 ( 0.000011 0.000014 0.000015 ) -0.003534 0.076652 -0.036091 ( 0.000009 0.000011 0.000012 ) M - matrix: 0.007185 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007185 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007185 ( 0.000000 0.000000 0.000001 ) UB fit with 461 obs out of 462 (total:462,skipped:0) (99.78%) unit cell: 8.3666(9) 8.3611(12) 8.3656(13) 90.041(12) 90.018(10) 90.076(10) V = 585.21(14) unit cell: 8.3644(3) 8.3644(3) 8.3644(3) 90.0 90.0 90.0 V = 585.21(4) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079403 -0.015707 -0.025325 ( 0.000008 0.000010 0.000010 ) -0.029496 0.032777 0.072423 ( 0.000011 0.000014 0.000015 ) -0.003534 0.076652 -0.036091 ( 0.000009 0.000011 0.000012 ) M - matrix: 0.007187 0.000010 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000010 0.007197 0.000005 ( 0.000001 0.000002 0.000002 ) 0.000002 0.000005 0.007189 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.079403 -0.015707 -0.025325 ( 0.000008 0.000010 0.000010 ) -0.029496 0.032777 0.072423 ( 0.000011 0.000014 0.000015 ) -0.003534 0.076652 -0.036091 ( 0.000009 0.000011 0.000012 ) M - matrix: 0.007185 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007185 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007185 ( 0.000000 0.000000 0.000001 ) UB fit with 461 obs out of 462 (total:462,skipped:0) (99.78%) unit cell: 8.3666(9) 8.3611(12) 8.3656(13) 90.041(12) 90.018(10) 90.076(10) V = 585.21(14) unit cell: 8.3644(3) 8.3644(3) 8.3644(3) 90.0 90.0 90.0 V = 585.21(4) 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= 30.95 ka= 76.87 ph= 30.00 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=108, 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-293K\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_84.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_84.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_84.rpb 5 of 465 peaks identified as outliers and rejected 460 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_6" 460 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_6.tabbin file 460 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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- 1.48 | 46 | 1.035 ( 0.191) | 1.298 ( 0.703) | 1.362 ( 1.144) | 1.48- 1.17 | 46 | 1.027 ( 0.074) | 1.129 ( 0.221) | 1.074 ( 0.510) | 1.17- 1.02 | 46 | 0.997 ( 0.093) | 1.056 ( 0.159) | 1.008 ( 0.476) | 1.02- 0.92 | 46 | 1.006 ( 0.086) | 1.057 ( 0.125) | 1.010 ( 0.494) | 0.92- 0.84 | 46 | 0.994 ( 0.085) | 1.014 ( 0.114) | 1.051 ( 0.347) | 0.84- 0.76 | 46 | 0.996 ( 0.075) | 0.984 ( 0.112) | 1.130 ( 0.426) | 0.76- 0.72 | 46 | 0.970 ( 0.058) | 0.923 ( 0.101) | 1.222 ( 0.427) | 0.72- 0.68 | 46 | 0.964 ( 0.044) | 0.906 ( 0.077) | 1.268 ( 0.461) | 0.68- 0.64 | 46 | 0.933 ( 0.041) | 0.853 ( 0.058) | 1.225 ( 0.417) | 0.64- 0.60 | 46 | 0.913 ( 0.039) | 0.840 ( 0.070) | 1.367 ( 0.548) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.84- 0.60 | 460 | 0.983 ( 0.097) | 1.006 ( 0.284) | 1.172 ( 0.581) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 7 *** Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec) at th=31.107, ka=-57.000,ph=150.000 HKL list info: 622 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= 30.95 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=91, 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-293K\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, 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-293K\xs1714a\tmp\xs1714a_back_7_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, 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-293K\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_67.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_67.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_67.rpb 5 of 386 peaks identified as outliers and rejected 381 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_7" 381 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_7.tabbin file 381 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 1.60 | 38 | 1.040 ( 0.189) | 1.319 ( 0.665) | 1.128 ( 0.671) | 1.60- 1.20 | 38 | 1.009 ( 0.120) | 1.070 ( 0.364) | 1.064 ( 0.509) | 1.20- 1.02 | 38 | 1.028 ( 0.099) | 1.053 ( 0.113) | 1.000 ( 0.383) | 1.02- 0.91 | 38 | 1.024 ( 0.099) | 1.017 ( 0.121) | 0.989 ( 0.400) | 0.91- 0.84 | 38 | 1.014 ( 0.083) | 1.002 ( 0.104) | 1.085 ( 0.441) | 0.82- 0.76 | 38 | 1.006 ( 0.097) | 0.953 ( 0.116) | 1.177 ( 0.444) | 0.76- 0.73 | 38 | 0.979 ( 0.072) | 0.929 ( 0.106) | 1.041 ( 0.413) | 0.72- 0.68 | 38 | 0.974 ( 0.048) | 0.886 ( 0.058) | 1.329 ( 0.550) | 0.68- 0.64 | 38 | 0.961 ( 0.040) | 0.831 ( 0.037) | 1.362 ( 0.482) | 0.64- 0.60 | 39 | 0.922 ( 0.037) | 0.802 ( 0.042) | 1.086 ( 0.369) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.77- 0.60 | 381 | 0.996 ( 0.104) | 0.986 ( 0.290) | 1.126 ( 0.489) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_7" UB fit with 377 obs out of 381 (total:381,skipped:0) (98.95%) UB - matrix: -0.079381 -0.015714 -0.025214 ( 0.000011 0.000012 0.000015 ) -0.029520 0.033013 0.072457 ( 0.000015 0.000015 0.000020 ) -0.003424 0.076680 -0.036242 ( 0.000015 0.000015 0.000019 ) M - matrix: 0.007184 0.000010 -0.000013 ( 0.000002 0.000002 0.000002 ) 0.000010 0.007217 0.000009 ( 0.000002 0.000003 0.000002 ) -0.000013 0.000009 0.007199 ( 0.000002 0.000002 0.000003 ) unit cell: 8.3682(12) 8.3496(16) 8.3597(17) 90.073(16) 89.894(14) 90.081(14) V = 584.10(19) OTKP changes: 380 1 1 1 OTKP changes: 380 1 1 1 OTKP changes: 380 1 1 1 No constraint UB - matrix: -0.079378 -0.015728 -0.025233 ( 0.000011 0.000011 0.000014 ) -0.029546 0.032825 0.072339 ( 0.000014 0.000015 0.000019 ) -0.003683 0.076603 -0.036192 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007187 -0.000004 -0.000001 ( 0.000002 0.000001 0.000002 ) -0.000004 0.007193 -0.000001 ( 0.000001 0.000002 0.000002 ) -0.000001 -0.000001 0.007179 ( 0.000002 0.000002 0.000003 ) Constraint UB - matrix: -0.079378 -0.015728 -0.025233 ( 0.000011 0.000011 0.000014 ) -0.029546 0.032825 0.072339 ( 0.000014 0.000015 0.000019 ) -0.003683 0.076603 -0.036192 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007185 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007185 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007185 ( 0.000000 0.000000 0.000001 ) UB fit with 381 obs out of 381 (total:381,skipped:0) (100.00%) unit cell: 8.3665(12) 8.3633(14) 8.3711(16) 89.992(15) 89.991(13) 89.971(13) V = 585.75(17) unit cell: 8.3670(3) 8.3670(3) 8.3670(3) 90.0 90.0 90.0 V = 585.75(4) *** 3D peak analysis started - run 7 (2nd cycle) *** Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec) at th=31.107, ka=-57.000,ph=150.000 HKL list info: 621 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079378 -0.015728 -0.025233 ( 0.000011 0.000011 0.000014 ) -0.029546 0.032825 0.072339 ( 0.000014 0.000015 0.000019 ) -0.003683 0.076603 -0.036192 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007187 -0.000004 -0.000001 ( 0.000002 0.000001 0.000002 ) -0.000004 0.007193 -0.000001 ( 0.000001 0.000002 0.000002 ) -0.000001 -0.000001 0.007179 ( 0.000002 0.000002 0.000003 ) Constraint UB - matrix: -0.079378 -0.015728 -0.025233 ( 0.000011 0.000011 0.000014 ) -0.029546 0.032825 0.072339 ( 0.000014 0.000015 0.000019 ) -0.003683 0.076603 -0.036192 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007185 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007185 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007185 ( 0.000000 0.000000 0.000001 ) UB fit with 381 obs out of 381 (total:381,skipped:0) (100.00%) unit cell: 8.3665(12) 8.3633(14) 8.3711(16) 89.992(15) 89.991(13) 89.971(13) V = 585.75(17) unit cell: 8.3670(3) 8.3670(3) 8.3670(3) 90.0 90.0 90.0 V = 585.75(4) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079378 -0.015728 -0.025233 ( 0.000011 0.000011 0.000014 ) -0.029546 0.032825 0.072339 ( 0.000014 0.000015 0.000019 ) -0.003683 0.076603 -0.036192 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007187 -0.000004 -0.000001 ( 0.000002 0.000001 0.000002 ) -0.000004 0.007193 -0.000001 ( 0.000001 0.000002 0.000002 ) -0.000001 -0.000001 0.007179 ( 0.000002 0.000002 0.000003 ) Constraint UB - matrix: -0.079378 -0.015728 -0.025233 ( 0.000011 0.000011 0.000014 ) -0.029546 0.032825 0.072339 ( 0.000014 0.000015 0.000019 ) -0.003683 0.076603 -0.036192 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007185 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007185 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007185 ( 0.000000 0.000000 0.000001 ) UB fit with 381 obs out of 381 (total:381,skipped:0) (100.00%) unit cell: 8.3665(12) 8.3633(14) 8.3711(16) 89.992(15) 89.991(13) 89.971(13) V = 585.75(17) unit cell: 8.3670(3) 8.3670(3) 8.3670(3) 90.0 90.0 90.0 V = 585.75(4) 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= 30.95 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=91, 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-293K\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, 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-293K\xs1714a\tmp\xs1714a_back_7_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, 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-293K\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_67.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_67.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_67.rpb 6 of 391 peaks identified as outliers and rejected 385 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_7" 385 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_7.tabbin file 385 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 1.60 | 39 | 1.013 ( 0.105) | 1.267 ( 0.600) | 1.146 ( 0.643) | 1.48- 1.17 | 39 | 1.014 ( 0.116) | 1.179 ( 0.474) | 1.123 ( 0.545) | 1.17- 1.02 | 39 | 1.027 ( 0.095) | 1.050 ( 0.109) | 0.993 ( 0.335) | 1.02- 0.92 | 39 | 1.019 ( 0.096) | 1.019 ( 0.116) | 1.035 ( 0.409) | 0.92- 0.82 | 39 | 1.014 ( 0.087) | 1.001 ( 0.109) | 1.099 ( 0.473) | 0.82- 0.76 | 39 | 1.005 ( 0.095) | 0.953 ( 0.115) | 1.121 ( 0.419) | 0.76- 0.72 | 39 | 0.978 ( 0.071) | 0.924 ( 0.103) | 1.148 ( 0.500) | 0.72- 0.68 | 39 | 0.971 ( 0.048) | 0.886 ( 0.061) | 1.304 ( 0.535) | 0.67- 0.64 | 39 | 0.954 ( 0.038) | 0.831 ( 0.042) | 1.303 ( 0.479) | 0.64- 0.60 | 34 | 0.921 ( 0.039) | 0.802 ( 0.042) | 1.094 ( 0.370) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.60 | 385 | 0.993 ( 0.090) | 0.994 ( 0.292) | 1.137 ( 0.489) | Optimal grid size for profile fitting: 7 x 7 *** 3D peak analysis started - run 8 *** Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec) at th=31.107, ka=-57.000,ph=30.000 HKL list info: 693 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= 30.95 ka= -57.13 ph= 30.00 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-293K\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_8_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_8_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_8_76.rpb 7 of 437 peaks identified as outliers and rejected 430 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_8" 430 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_8.tabbin file 430 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.81- 1.60 | 43 | 1.043 ( 0.146) | 1.276 ( 0.656) | 1.208 ( 0.619) | 1.60- 1.17 | 43 | 1.051 ( 0.130) | 1.109 ( 0.366) | 1.101 ( 0.541) | 1.17- 1.08 | 43 | 1.051 ( 0.103) | 1.083 ( 0.185) | 1.087 ( 0.505) | 1.08- 0.92 | 43 | 1.010 ( 0.098) | 0.983 ( 0.119) | 1.085 ( 0.465) | 0.92- 0.84 | 43 | 1.038 ( 0.086) | 1.011 ( 0.133) | 1.136 ( 0.477) | 0.84- 0.78 | 43 | 1.022 ( 0.069) | 0.971 ( 0.094) | 1.206 ( 0.491) | 0.78- 0.73 | 43 | 1.004 ( 0.057) | 0.948 ( 0.085) | 1.133 ( 0.461) | 0.73- 0.68 | 43 | 0.975 ( 0.048) | 0.908 ( 0.064) | 1.146 ( 0.469) | 0.68- 0.64 | 43 | 0.950 ( 0.039) | 0.876 ( 0.058) | 1.257 ( 0.477) | 0.64- 0.60 | 43 | 0.913 ( 0.046) | 0.841 ( 0.036) | 1.387 ( 0.649) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.81- 0.60 | 430 | 1.006 ( 0.100) | 1.001 ( 0.284) | 1.175 ( 0.527) | Optimal grid size for profile fitting: 7 x 7 Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_8" UB fit with 429 obs out of 430 (total:430,skipped:0) (99.77%) UB - matrix: -0.079483 -0.015638 -0.025395 ( 0.000014 0.000015 0.000018 ) -0.029469 0.032837 0.072399 ( 0.000010 0.000011 0.000013 ) -0.003744 0.076749 -0.036125 ( 0.000013 0.000015 0.000017 ) M - matrix: 0.007200 -0.000012 0.000020 ( 0.000002 0.000002 0.000002 ) -0.000012 0.007213 0.000002 ( 0.000002 0.000002 0.000002 ) 0.000020 0.000002 0.007192 ( 0.000002 0.000002 0.000002 ) unit cell: 8.3593(14) 8.3515(15) 8.3641(13) 90.016(14) 90.161(13) 89.904(14) V = 583.92(17) OTKP changes: 429 1 1 1 OTKP changes: 429 1 1 1 OTKP changes: 429 1 1 1 No constraint UB - matrix: -0.079339 -0.015703 -0.025306 ( 0.000014 0.000015 0.000018 ) -0.029564 0.032862 0.072349 ( 0.000010 0.000011 0.000013 ) -0.003637 0.076573 -0.036282 ( 0.000009 0.000010 0.000011 ) M - matrix: 0.007182 -0.000004 0.000001 ( 0.000002 0.000001 0.000002 ) -0.000004 0.007190 -0.000003 ( 0.000001 0.000002 0.000001 ) 0.000001 -0.000003 0.007191 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079339 -0.015703 -0.025306 ( 0.000014 0.000015 0.000018 ) -0.029564 0.032862 0.072349 ( 0.000010 0.000011 0.000013 ) -0.003637 0.076573 -0.036282 ( 0.000009 0.000010 0.000011 ) M - matrix: 0.007187 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007187 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007187 ( 0.000000 0.000000 0.000001 ) UB fit with 430 obs out of 430 (total:430,skipped:0) (100.00%) unit cell: 8.3697(14) 8.3650(10) 8.3643(12) 89.974(11) 90.006(13) 89.966(12) V = 585.60(15) unit cell: 8.3663(3) 8.3663(3) 8.3663(3) 90.0 90.0 90.0 V = 585.60(4) *** 3D peak analysis started - run 8 (2nd cycle) *** Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec) at th=31.107, ka=-57.000,ph=30.000 HKL list info: 693 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079339 -0.015703 -0.025306 ( 0.000014 0.000015 0.000018 ) -0.029564 0.032862 0.072349 ( 0.000010 0.000011 0.000013 ) -0.003637 0.076573 -0.036282 ( 0.000009 0.000010 0.000011 ) M - matrix: 0.007182 -0.000004 0.000001 ( 0.000002 0.000001 0.000002 ) -0.000004 0.007190 -0.000003 ( 0.000001 0.000002 0.000001 ) 0.000001 -0.000003 0.007191 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079339 -0.015703 -0.025306 ( 0.000014 0.000015 0.000018 ) -0.029564 0.032862 0.072349 ( 0.000010 0.000011 0.000013 ) -0.003637 0.076573 -0.036282 ( 0.000009 0.000010 0.000011 ) M - matrix: 0.007187 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007187 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007187 ( 0.000000 0.000000 0.000001 ) UB fit with 430 obs out of 430 (total:430,skipped:0) (100.00%) unit cell: 8.3697(14) 8.3650(10) 8.3643(12) 89.974(11) 90.006(13) 89.966(12) V = 585.60(15) unit cell: 8.3663(3) 8.3663(3) 8.3663(3) 90.0 90.0 90.0 V = 585.60(4) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079339 -0.015703 -0.025306 ( 0.000014 0.000015 0.000018 ) -0.029564 0.032862 0.072349 ( 0.000010 0.000011 0.000013 ) -0.003637 0.076573 -0.036282 ( 0.000009 0.000010 0.000011 ) M - matrix: 0.007182 -0.000004 0.000001 ( 0.000002 0.000001 0.000002 ) -0.000004 0.007190 -0.000003 ( 0.000001 0.000002 0.000001 ) 0.000001 -0.000003 0.007191 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079339 -0.015703 -0.025306 ( 0.000014 0.000015 0.000018 ) -0.029564 0.032862 0.072349 ( 0.000010 0.000011 0.000013 ) -0.003637 0.076573 -0.036282 ( 0.000009 0.000010 0.000011 ) M - matrix: 0.007187 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007187 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007187 ( 0.000000 0.000000 0.000001 ) UB fit with 430 obs out of 430 (total:430,skipped:0) (100.00%) unit cell: 8.3697(14) 8.3650(10) 8.3643(12) 89.974(11) 90.006(13) 89.966(12) V = 585.60(15) unit cell: 8.3663(3) 8.3663(3) 8.3663(3) 90.0 90.0 90.0 V = 585.60(4) 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= 30.95 ka= -57.13 ph= 30.00 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-293K\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_8_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_8_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_8_76.rpb 7 of 434 peaks identified as outliers and rejected 427 peaks stored in the peak table Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_8" 427 peaks saved into the C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_8.tabbin file 427 profiles saved into the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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- 1.48 | 43 | 1.057 ( 0.155) | 1.260 ( 0.628) | 1.178 ( 0.602) | 1.48- 1.17 | 43 | 1.071 ( 0.118) | 1.123 ( 0.362) | 1.061 ( 0.417) | 1.17- 1.02 | 43 | 1.039 ( 0.096) | 1.064 ( 0.175) | 1.129 ( 0.537) | 1.02- 0.92 | 43 | 1.024 ( 0.097) | 0.984 ( 0.118) | 1.135 ( 0.442) | 0.92- 0.84 | 43 | 1.034 ( 0.083) | 1.016 ( 0.129) | 1.082 ( 0.442) | 0.84- 0.78 | 43 | 1.016 ( 0.075) | 0.961 ( 0.102) | 1.205 ( 0.519) | 0.76- 0.72 | 43 | 1.003 ( 0.059) | 0.946 ( 0.083) | 1.144 ( 0.434) | 0.72- 0.68 | 43 | 0.979 ( 0.040) | 0.917 ( 0.056) | 1.175 ( 0.493) | 0.68- 0.64 | 43 | 0.944 ( 0.042) | 0.871 ( 0.057) | 1.258 ( 0.519) | 0.64- 0.60 | 40 | 0.915 ( 0.045) | 0.845 ( 0.040) | 1.369 ( 0.614) | ------------ | ------------ | ------------------- | ------------------- | ------------------- | 4.83- 0.60 | 427 | 1.009 ( 0.100) | 1.000 ( 0.275) | 1.172 ( 0.512) | Optimal grid size for profile fitting: 7 x 7 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) | ---------- | ------------ | ------------------- | ------------------- | ------------------- | 0-12.6 | 344 | 1.119 ( 0.100) | 1.229 ( 0.453) | 1.207 ( 0.643) | 12.6-18.2 | 344 | 1.084 ( 0.051) | 1.130 ( 0.255) | 1.169 ( 0.466) | 18.2-22.3 | 345 | 1.066 ( 0.066) | 1.131 ( 0.338) | 1.190 ( 0.533) | 22.3-26.4 | 344 | 1.039 ( 0.072) | 1.091 ( 0.303) | 1.187 ( 0.747) | 26.4-29.9 | 344 | 1.009 ( 0.068) | 0.996 ( 0.152) | 1.184 ( 0.478) | 29.9-33.0 | 344 | 0.979 ( 0.073) | 0.968 ( 0.277) | 1.143 ( 0.482) | 33.0-36.3 | 344 | 0.961 ( 0.067) | 0.909 ( 0.115) | 1.165 ( 0.480) | 36.3-38.9 | 344 | 0.939 ( 0.077) | 0.877 ( 0.107) | 1.213 ( 0.514) | 38.9-41.6 | 344 | 0.923 ( 0.070) | 0.851 ( 0.117) | 1.189 ( 0.551) | 41.7-50.6 | 340 | 0.916 ( 0.085) | 0.838 ( 0.188) | 1.154 ( 0.527) | ---------- | ------------ | ------------------- | ------------------- | ------------------- | 0-50.6 | 3437 | 1.004 ( 0.100) | 1.002 ( 0.286) | 1.180 ( 0.549) | Fitted profile normalization line parameters e1 dimension: a=-0.0050 b=1.16 e2 dimension: a=-0.0094 b=1.24 e3 dimension: a=0.0019 b=1.01 Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_1" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_2" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_3" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_4" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_5" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_6" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_7" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_8" Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a_proffitpeak" Maximum peak integral for reflections I/sig<= 8 - raw: 7728 lp-corr: 5070 Maximum peak integral for reflections I/sig<= 100 - raw: 486899 lp-corr: 709386 Maximum peak integral for reflections I/sig<= 10000 - raw: 27290284 lp-corr: 3702160 PROFFITPEAK - Finished at Tue Jul 03 17:11:05 2018 PROFFITMAIN - Started at Tue Jul 03 17:11:06 2018 OTKP changes: 3420 2 4 6 OTKP changes: 3420 2 4 6 OTKP changes: 3420 2 4 6 No constraint UB - matrix: -0.079485 -0.015636 -0.025087 ( 0.000005 0.000005 0.000005 ) -0.029329 0.032918 0.072522 ( 0.000005 0.000005 0.000005 ) -0.003614 0.076624 -0.036245 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007191 0.000000 -0.000002 ( 0.000001 0.000001 0.000001 ) 0.000000 0.007199 0.000002 ( 0.000001 0.000001 0.000001 ) -0.000002 0.000002 0.007202 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079485 -0.015636 -0.025087 ( 0.000005 0.000005 0.000005 ) -0.029329 0.032918 0.072522 ( 0.000005 0.000005 0.000005 ) -0.003614 0.076624 -0.036245 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007196 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007196 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007196 ( 0.000000 0.000000 0.000000 ) UB fit with 3432 obs out of 3437 (total:3437,skipped:0) (99.85%) unit cell: 8.3643(5) 8.3595(4) 8.3577(5) 90.019(4) 89.984(5) 90.004(4) V = 584.39(6) unit cell: 8.36054(13) 8.36054(13) 8.36054(13) 90.0 90.0 90.0 V = 584.389(16) *** 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= -31.11 ka= -77.13 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-293K\xs1714a\tmp\xs1714a_proffitpeak_1" UB fit with 424 obs out of 424 (total:424,skipped:0) (100.00%) UB - matrix: -0.079567 -0.015481 -0.024713 ( 0.000010 0.000012 0.000012 ) -0.028942 0.033070 0.072577 ( 0.000011 0.000013 0.000013 ) -0.003509 0.076603 -0.036178 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007181 0.000006 -0.000007 ( 0.000002 0.000001 0.000001 ) 0.000006 0.007201 0.000011 ( 0.000001 0.000002 0.000002 ) -0.000007 0.000011 0.007187 ( 0.000001 0.000002 0.000002 ) unit cell: 8.3703(11) 8.3584(12) 8.3667(12) 90.091(12) 89.943(11) 90.047(11) V = 585.35(14) OTKP changes: 424 1 1 1 OTKP changes: 424 1 1 1 OTKP changes: 424 1 1 1 No constraint UB - matrix: -0.079628 -0.015564 -0.024703 ( 0.000010 0.000012 0.000012 ) -0.028917 0.033107 0.072646 ( 0.000011 0.000012 0.000012 ) -0.003569 0.076688 -0.036291 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007189 0.000008 -0.000004 ( 0.000002 0.000001 0.000001 ) 0.000008 0.007219 0.000006 ( 0.000001 0.000002 0.000002 ) -0.000004 0.000006 0.007205 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.079628 -0.015564 -0.024703 ( 0.000010 0.000012 0.000012 ) -0.028917 0.033107 0.072646 ( 0.000011 0.000012 0.000012 ) -0.003569 0.076688 -0.036291 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007195 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007195 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007195 ( 0.000000 0.000000 0.000001 ) UB fit with 424 obs out of 424 (total:424,skipped:0) (100.00%) unit cell: 8.3653(11) 8.3480(12) 8.3564(12) 90.052(12) 89.967(11) 90.066(11) V = 583.56(14) unit cell: 8.3566(4) 8.3566(4) 8.3566(4) 90.0 90.0 90.0 V = 583.56(4) Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec) at th=-30.951, ka=-77.000,ph=0.000 HKL list info: 738 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079628 -0.015564 -0.024703 ( 0.000010 0.000012 0.000012 ) -0.028917 0.033107 0.072646 ( 0.000011 0.000012 0.000012 ) -0.003569 0.076688 -0.036291 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007189 0.000008 -0.000004 ( 0.000002 0.000001 0.000001 ) 0.000008 0.007219 0.000006 ( 0.000001 0.000002 0.000002 ) -0.000004 0.000006 0.007205 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.079628 -0.015564 -0.024703 ( 0.000010 0.000012 0.000012 ) -0.028917 0.033107 0.072646 ( 0.000011 0.000012 0.000012 ) -0.003569 0.076688 -0.036291 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007195 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007195 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007195 ( 0.000000 0.000000 0.000001 ) UB fit with 424 obs out of 424 (total:424,skipped:0) (100.00%) unit cell: 8.3653(11) 8.3480(12) 8.3564(12) 90.052(12) 89.967(11) 90.066(11) V = 583.56(14) unit cell: 8.3566(4) 8.3566(4) 8.3566(4) 90.0 90.0 90.0 V = 583.56(4) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079628 -0.015564 -0.024703 ( 0.000010 0.000012 0.000012 ) -0.028917 0.033107 0.072646 ( 0.000011 0.000012 0.000012 ) -0.003569 0.076688 -0.036291 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007189 0.000008 -0.000004 ( 0.000002 0.000001 0.000001 ) 0.000008 0.007219 0.000006 ( 0.000001 0.000002 0.000002 ) -0.000004 0.000006 0.007205 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.079628 -0.015564 -0.024703 ( 0.000010 0.000012 0.000012 ) -0.028917 0.033107 0.072646 ( 0.000011 0.000012 0.000012 ) -0.003569 0.076688 -0.036291 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007195 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007195 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007195 ( 0.000000 0.000000 0.000001 ) UB fit with 424 obs out of 424 (total:424,skipped:0) (100.00%) unit cell: 8.3653(11) 8.3480(12) 8.3564(12) 90.052(12) 89.967(11) 90.066(11) V = 583.56(14) unit cell: 8.3566(4) 8.3566(4) 8.3566(4) 90.0 90.0 90.0 V = 583.56(4) 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: -0.079628 -0.015564 -0.024703 ( 0.000010 0.000012 0.000012 ) -0.028917 0.033107 0.072646 ( 0.000011 0.000012 0.000012 ) -0.003569 0.076688 -0.036291 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007189 0.000008 -0.000004 ( 0.000002 0.000001 0.000001 ) 0.000008 0.007219 0.000006 ( 0.000001 0.000002 0.000002 ) -0.000004 0.000006 0.007205 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.079628 -0.015564 -0.024703 ( 0.000010 0.000012 0.000012 ) -0.028917 0.033107 0.072646 ( 0.000011 0.000012 0.000012 ) -0.003569 0.076688 -0.036291 ( 0.000011 0.000013 0.000013 ) M - matrix: 0.007195 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007195 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007195 ( 0.000000 0.000000 0.000001 ) UB fit with 424 obs out of 424 (total:424,skipped:0) (100.00%) unit cell: 8.3653(11) 8.3480(12) 8.3564(12) 90.052(12) 89.967(11) 90.066(11) V = 583.56(14) unit cell: 8.3566(4) 8.3566(4) 8.3566(4) 90.0 90.0 90.0 V = 583.56(4) *** End best per run unit cell (run 1) ******* Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_1" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 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-293K\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_85.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_85.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_1_85.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -77.13 ph= 0.00 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-293K\xs1714a\tmp\xs1714a_back_1_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_1_85.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_1_85.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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= -31.11 ka= -50.13 ph= 99.00 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-293K\xs1714a\tmp\xs1714a_proffitpeak_2" UB fit with 398 obs out of 399 (total:399,skipped:0) (99.75%) UB - matrix: -0.079603 -0.015626 -0.024904 ( 0.000015 0.000011 0.000013 ) -0.029228 0.032883 0.072505 ( 0.000017 0.000012 0.000015 ) -0.003715 0.076540 -0.036290 ( 0.000012 0.000009 0.000011 ) M - matrix: 0.007205 -0.000002 -0.000002 ( 0.000003 0.000001 0.000002 ) -0.000002 0.007184 -0.000004 ( 0.000001 0.000002 0.000001 ) -0.000002 -0.000004 0.007194 ( 0.000002 0.000001 0.000002 ) unit cell: 8.3565(14) 8.3686(10) 8.3625(14) 89.966(11) 89.985(14) 89.988(12) V = 584.81(16) OTKP changes: 399 1 1 1 OTKP changes: 399 1 1 1 OTKP changes: 399 1 1 1 No constraint UB - matrix: -0.079651 -0.015638 -0.024927 ( 0.000015 0.000011 0.000013 ) -0.029271 0.032858 0.072596 ( 0.000017 0.000013 0.000016 ) -0.003735 0.076671 -0.036278 ( 0.000012 0.000009 0.000011 ) M - matrix: 0.007215 -0.000003 -0.000004 ( 0.000003 0.000001 0.000002 ) -0.000003 0.007203 -0.000006 ( 0.000001 0.000002 0.000001 ) -0.000004 -0.000006 0.007208 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079651 -0.015638 -0.024927 ( 0.000015 0.000011 0.000013 ) -0.029271 0.032858 0.072596 ( 0.000017 0.000013 0.000016 ) -0.003735 0.076671 -0.036278 ( 0.000012 0.000009 0.000011 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 399 obs out of 399 (total:399,skipped:0) (100.00%) unit cell: 8.3504(15) 8.3577(10) 8.3548(14) 89.950(12) 89.968(14) 89.979(12) V = 583.08(16) unit cell: 8.3543(3) 8.3543(3) 8.3543(3) 90.0 90.0 90.0 V = 583.08(4) Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec) at th=-30.951, ka=-50.000,ph=99.000 HKL list info: 667 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079651 -0.015638 -0.024927 ( 0.000015 0.000011 0.000013 ) -0.029271 0.032858 0.072596 ( 0.000017 0.000013 0.000016 ) -0.003735 0.076671 -0.036278 ( 0.000012 0.000009 0.000011 ) M - matrix: 0.007215 -0.000003 -0.000004 ( 0.000003 0.000001 0.000002 ) -0.000003 0.007203 -0.000006 ( 0.000001 0.000002 0.000001 ) -0.000004 -0.000006 0.007208 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079651 -0.015638 -0.024927 ( 0.000015 0.000011 0.000013 ) -0.029271 0.032858 0.072596 ( 0.000017 0.000013 0.000016 ) -0.003735 0.076671 -0.036278 ( 0.000012 0.000009 0.000011 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 399 obs out of 399 (total:399,skipped:0) (100.00%) unit cell: 8.3504(15) 8.3577(10) 8.3548(14) 89.950(12) 89.968(14) 89.979(12) V = 583.08(16) unit cell: 8.3543(3) 8.3543(3) 8.3543(3) 90.0 90.0 90.0 V = 583.08(4) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079651 -0.015638 -0.024927 ( 0.000015 0.000011 0.000013 ) -0.029271 0.032858 0.072596 ( 0.000017 0.000013 0.000016 ) -0.003735 0.076671 -0.036278 ( 0.000012 0.000009 0.000011 ) M - matrix: 0.007215 -0.000003 -0.000004 ( 0.000003 0.000001 0.000002 ) -0.000003 0.007203 -0.000006 ( 0.000001 0.000002 0.000001 ) -0.000004 -0.000006 0.007208 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079651 -0.015638 -0.024927 ( 0.000015 0.000011 0.000013 ) -0.029271 0.032858 0.072596 ( 0.000017 0.000013 0.000016 ) -0.003735 0.076671 -0.036278 ( 0.000012 0.000009 0.000011 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 399 obs out of 399 (total:399,skipped:0) (100.00%) unit cell: 8.3504(15) 8.3577(10) 8.3548(14) 89.950(12) 89.968(14) 89.979(12) V = 583.08(16) unit cell: 8.3543(3) 8.3543(3) 8.3543(3) 90.0 90.0 90.0 V = 583.08(4) 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: -0.079651 -0.015638 -0.024927 ( 0.000015 0.000011 0.000013 ) -0.029271 0.032858 0.072596 ( 0.000017 0.000013 0.000016 ) -0.003735 0.076671 -0.036278 ( 0.000012 0.000009 0.000011 ) M - matrix: 0.007215 -0.000003 -0.000004 ( 0.000003 0.000001 0.000002 ) -0.000003 0.007203 -0.000006 ( 0.000001 0.000002 0.000001 ) -0.000004 -0.000006 0.007208 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079651 -0.015638 -0.024927 ( 0.000015 0.000011 0.000013 ) -0.029271 0.032858 0.072596 ( 0.000017 0.000013 0.000016 ) -0.003735 0.076671 -0.036278 ( 0.000012 0.000009 0.000011 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 399 obs out of 399 (total:399,skipped:0) (100.00%) unit cell: 8.3504(15) 8.3577(10) 8.3548(14) 89.950(12) 89.968(14) 89.979(12) V = 583.08(16) unit cell: 8.3543(3) 8.3543(3) 8.3543(3) 90.0 90.0 90.0 V = 583.08(4) *** End best per run unit cell (run 2) ******* Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_2" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, 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-293K\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, 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-293K\xs1714a\tmp\xs1714a_back_2_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, 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-293K\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_75.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_75.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_75.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= -31.11 ka= -50.13 ph= 99.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=99, 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-293K\xs1714a\tmp\xs1714a_back_2_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, 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-293K\xs1714a\tmp\xs1714a_back_2_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, 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-293K\xs1714a\tmp\xs1714a_back_2_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=99, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=75, end=99, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_75.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_2_75.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_2_75.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= 30.95 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-293K\xs1714a\tmp\xs1714a_proffitpeak_3" UB fit with 455 obs out of 456 (total:456,skipped:0) (99.78%) UB - matrix: -0.079549 -0.015500 -0.025027 ( 0.000014 0.000012 0.000016 ) -0.029276 0.033000 0.072515 ( 0.000010 0.000008 0.000011 ) -0.003606 0.076554 -0.036293 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007198 -0.000009 -0.000001 ( 0.000002 0.000001 0.000002 ) -0.000009 0.007190 0.000002 ( 0.000001 0.000002 0.000001 ) -0.000001 0.000002 0.007202 ( 0.000002 0.000001 0.000002 ) unit cell: 8.3603(14) 8.3651(11) 8.3581(11) 90.020(11) 89.990(12) 89.927(12) V = 584.52(15) OTKP changes: 455 1 1 1 OTKP changes: 455 1 1 1 OTKP changes: 455 1 1 1 No constraint UB - matrix: -0.079614 -0.015466 -0.025068 ( 0.000015 0.000012 0.000016 ) -0.029311 0.032992 0.072566 ( 0.000010 0.000008 0.000011 ) -0.003547 0.076650 -0.036326 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007210 -0.000008 -0.000002 ( 0.000002 0.000001 0.000002 ) -0.000008 0.007203 -0.000003 ( 0.000001 0.000002 0.000001 ) -0.000002 -0.000003 0.007214 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079614 -0.015466 -0.025068 ( 0.000015 0.000012 0.000016 ) -0.029311 0.032992 0.072566 ( 0.000010 0.000008 0.000011 ) -0.003547 0.076650 -0.036326 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 455 obs out of 456 (total:456,skipped:0) (99.78%) unit cell: 8.3533(14) 8.3576(11) 8.3512(11) 89.979(11) 89.981(12) 89.940(12) V = 583.03(15) unit cell: 8.3540(3) 8.3540(3) 8.3540(3) 90.0 90.0 90.0 V = 583.03(4) Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec) at th=31.107, ka=77.000,ph=150.000 HKL list info: 724 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079614 -0.015466 -0.025068 ( 0.000015 0.000012 0.000016 ) -0.029311 0.032992 0.072566 ( 0.000010 0.000008 0.000011 ) -0.003547 0.076650 -0.036326 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007210 -0.000008 -0.000002 ( 0.000002 0.000001 0.000002 ) -0.000008 0.007203 -0.000003 ( 0.000001 0.000002 0.000001 ) -0.000002 -0.000003 0.007214 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079614 -0.015466 -0.025068 ( 0.000015 0.000012 0.000016 ) -0.029311 0.032992 0.072566 ( 0.000010 0.000008 0.000011 ) -0.003547 0.076650 -0.036326 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 455 obs out of 456 (total:456,skipped:0) (99.78%) unit cell: 8.3533(14) 8.3576(11) 8.3512(11) 89.979(11) 89.981(12) 89.940(12) V = 583.03(15) unit cell: 8.3540(3) 8.3540(3) 8.3540(3) 90.0 90.0 90.0 V = 583.03(4) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079614 -0.015466 -0.025068 ( 0.000015 0.000012 0.000016 ) -0.029311 0.032992 0.072566 ( 0.000010 0.000008 0.000011 ) -0.003547 0.076650 -0.036326 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007210 -0.000008 -0.000002 ( 0.000002 0.000001 0.000002 ) -0.000008 0.007203 -0.000003 ( 0.000001 0.000002 0.000001 ) -0.000002 -0.000003 0.007214 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079614 -0.015466 -0.025068 ( 0.000015 0.000012 0.000016 ) -0.029311 0.032992 0.072566 ( 0.000010 0.000008 0.000011 ) -0.003547 0.076650 -0.036326 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 455 obs out of 456 (total:456,skipped:0) (99.78%) unit cell: 8.3533(14) 8.3576(11) 8.3512(11) 89.979(11) 89.981(12) 89.940(12) V = 583.03(15) unit cell: 8.3540(3) 8.3540(3) 8.3540(3) 90.0 90.0 90.0 V = 583.03(4) 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: -0.079614 -0.015466 -0.025068 ( 0.000015 0.000012 0.000016 ) -0.029311 0.032992 0.072566 ( 0.000010 0.000008 0.000011 ) -0.003547 0.076650 -0.036326 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007210 -0.000008 -0.000002 ( 0.000002 0.000001 0.000002 ) -0.000008 0.007203 -0.000003 ( 0.000001 0.000002 0.000001 ) -0.000002 -0.000003 0.007214 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079614 -0.015466 -0.025068 ( 0.000015 0.000012 0.000016 ) -0.029311 0.032992 0.072566 ( 0.000010 0.000008 0.000011 ) -0.003547 0.076650 -0.036326 ( 0.000012 0.000010 0.000014 ) M - matrix: 0.007202 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007202 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007202 ( 0.000000 0.000000 0.000001 ) UB fit with 455 obs out of 456 (total:456,skipped:0) (99.78%) unit cell: 8.3533(14) 8.3576(11) 8.3512(11) 89.979(11) 89.981(12) 89.940(12) V = 583.03(15) unit cell: 8.3540(3) 8.3540(3) 8.3540(3) 90.0 90.0 90.0 V = 583.03(4) *** End best per run unit cell (run 3) ******* Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_3" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_84.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_84.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_84.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 150.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_3_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_84.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_3_84.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_3_84.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= 30.95 ka= 76.87 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-293K\xs1714a\tmp\xs1714a_proffitpeak_4" UB fit with 455 obs out of 455 (total:455,skipped:0) (100.00%) UB - matrix: -0.079549 -0.015718 -0.025042 ( 0.000014 0.000013 0.000008 ) -0.029391 0.032941 0.072431 ( 0.000016 0.000016 0.000010 ) -0.003690 0.076570 -0.036226 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007205 -0.000000 -0.000003 ( 0.000002 0.000002 0.000001 ) -0.000000 0.007195 0.000006 ( 0.000002 0.000002 0.000001 ) -0.000003 0.000006 0.007186 ( 0.000001 0.000001 0.000002 ) unit cell: 8.3560(13) 8.3620(12) 8.3676(12) 90.045(12) 89.976(12) 89.997(12) V = 584.67(15) OTKP changes: 453 1 1 1 OTKP changes: 453 1 1 1 OTKP changes: 453 1 1 1 No constraint UB - matrix: -0.079588 -0.015722 -0.025090 ( 0.000014 0.000014 0.000008 ) -0.029418 0.033006 0.072421 ( 0.000015 0.000015 0.000009 ) -0.003731 0.076623 -0.036317 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007213 -0.000006 0.000002 ( 0.000002 0.000002 0.000001 ) -0.000006 0.007208 0.000002 ( 0.000002 0.000002 0.000001 ) 0.000002 0.000002 0.007193 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079588 -0.015722 -0.025090 ( 0.000014 0.000014 0.000008 ) -0.029418 0.033006 0.072421 ( 0.000015 0.000015 0.000009 ) -0.003731 0.076623 -0.036317 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007197 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007197 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007197 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 455 (total:455,skipped:0) (99.78%) unit cell: 8.3514(13) 8.3547(12) 8.3631(11) 90.017(11) 90.015(12) 89.956(12) V = 583.52(15) unit cell: 8.3564(4) 8.3564(4) 8.3564(4) 90.0 90.0 90.0 V = 583.52(5) Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec) at th=31.107, ka=77.000,ph=-90.000 HKL list info: 721 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079588 -0.015722 -0.025090 ( 0.000014 0.000014 0.000008 ) -0.029418 0.033006 0.072421 ( 0.000015 0.000015 0.000009 ) -0.003731 0.076623 -0.036317 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007213 -0.000006 0.000002 ( 0.000002 0.000002 0.000001 ) -0.000006 0.007208 0.000002 ( 0.000002 0.000002 0.000001 ) 0.000002 0.000002 0.007193 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079588 -0.015722 -0.025090 ( 0.000014 0.000014 0.000008 ) -0.029418 0.033006 0.072421 ( 0.000015 0.000015 0.000009 ) -0.003731 0.076623 -0.036317 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007197 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007197 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007197 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 455 (total:455,skipped:0) (99.78%) unit cell: 8.3514(13) 8.3547(12) 8.3631(11) 90.017(11) 90.015(12) 89.956(12) V = 583.52(15) unit cell: 8.3564(4) 8.3564(4) 8.3564(4) 90.0 90.0 90.0 V = 583.52(5) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079588 -0.015722 -0.025090 ( 0.000014 0.000014 0.000008 ) -0.029418 0.033006 0.072421 ( 0.000015 0.000015 0.000009 ) -0.003731 0.076623 -0.036317 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007213 -0.000006 0.000002 ( 0.000002 0.000002 0.000001 ) -0.000006 0.007208 0.000002 ( 0.000002 0.000002 0.000001 ) 0.000002 0.000002 0.007193 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079588 -0.015722 -0.025090 ( 0.000014 0.000014 0.000008 ) -0.029418 0.033006 0.072421 ( 0.000015 0.000015 0.000009 ) -0.003731 0.076623 -0.036317 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007197 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007197 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007197 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 455 (total:455,skipped:0) (99.78%) unit cell: 8.3514(13) 8.3547(12) 8.3631(11) 90.017(11) 90.015(12) 89.956(12) V = 583.52(15) unit cell: 8.3564(4) 8.3564(4) 8.3564(4) 90.0 90.0 90.0 V = 583.52(5) 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: -0.079588 -0.015722 -0.025090 ( 0.000014 0.000014 0.000008 ) -0.029418 0.033006 0.072421 ( 0.000015 0.000015 0.000009 ) -0.003731 0.076623 -0.036317 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007213 -0.000006 0.000002 ( 0.000002 0.000002 0.000001 ) -0.000006 0.007208 0.000002 ( 0.000002 0.000002 0.000001 ) 0.000002 0.000002 0.007193 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079588 -0.015722 -0.025090 ( 0.000014 0.000014 0.000008 ) -0.029418 0.033006 0.072421 ( 0.000015 0.000015 0.000009 ) -0.003731 0.076623 -0.036317 ( 0.000013 0.000013 0.000008 ) M - matrix: 0.007197 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007197 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007197 ( 0.000000 0.000000 0.000001 ) UB fit with 454 obs out of 455 (total:455,skipped:0) (99.78%) unit cell: 8.3514(13) 8.3547(12) 8.3631(11) 90.017(11) 90.015(12) 89.956(12) V = 583.52(15) unit cell: 8.3564(4) 8.3564(4) 8.3564(4) 90.0 90.0 90.0 V = 583.52(5) *** End best per run unit cell (run 4) ******* Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_4" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_84.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_84.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_84.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= -90.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_4_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_84.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_4_84.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_4_84.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= 30.95 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-293K\xs1714a\tmp\xs1714a_proffitpeak_5" UB fit with 430 obs out of 431 (total:431,skipped:0) (99.77%) UB - matrix: -0.079466 -0.015744 -0.025244 ( 0.000015 0.000016 0.000010 ) -0.029425 0.032807 0.072393 ( 0.000011 0.000011 0.000007 ) -0.003619 0.076652 -0.036242 ( 0.000010 0.000011 0.000007 ) M - matrix: 0.007194 0.000008 0.000007 ( 0.000003 0.000002 0.000001 ) 0.000008 0.007200 -0.000006 ( 0.000002 0.000002 0.000001 ) 0.000007 -0.000006 0.007191 ( 0.000001 0.000001 0.000001 ) unit cell: 8.3628(14) 8.3593(10) 8.3641(9) 89.955(9) 90.056(11) 90.067(12) V = 584.71(14) OTKP changes: 430 1 1 1 OTKP changes: 430 1 1 1 OTKP changes: 430 1 1 1 No constraint UB - matrix: -0.079537 -0.015728 -0.025248 ( 0.000015 0.000016 0.000010 ) -0.029430 0.032817 0.072516 ( 0.000011 0.000012 0.000007 ) -0.003666 0.076743 -0.036211 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007206 0.000004 0.000007 ( 0.000003 0.000002 0.000001 ) 0.000004 0.007214 -0.000002 ( 0.000002 0.000002 0.000001 ) 0.000007 -0.000002 0.007207 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079537 -0.015728 -0.025248 ( 0.000015 0.000016 0.000010 ) -0.029430 0.032817 0.072516 ( 0.000011 0.000012 0.000007 ) -0.003666 0.076743 -0.036211 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007205 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007205 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007205 ( 0.000000 0.000000 0.000001 ) UB fit with 430 obs out of 431 (total:431,skipped:0) (99.77%) unit cell: 8.3559(14) 8.3512(10) 8.3550(9) 89.983(9) 90.054(11) 90.030(12) V = 583.02(14) unit cell: 8.3540(3) 8.3540(3) 8.3540(3) 90.0 90.0 90.0 V = 583.02(4) Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec) at th=31.107, ka=-57.000,ph=-120.000 HKL list info: 684 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079537 -0.015728 -0.025248 ( 0.000015 0.000016 0.000010 ) -0.029430 0.032817 0.072516 ( 0.000011 0.000012 0.000007 ) -0.003666 0.076743 -0.036211 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007206 0.000004 0.000007 ( 0.000003 0.000002 0.000001 ) 0.000004 0.007214 -0.000002 ( 0.000002 0.000002 0.000001 ) 0.000007 -0.000002 0.007207 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079537 -0.015728 -0.025248 ( 0.000015 0.000016 0.000010 ) -0.029430 0.032817 0.072516 ( 0.000011 0.000012 0.000007 ) -0.003666 0.076743 -0.036211 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007205 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007205 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007205 ( 0.000000 0.000000 0.000001 ) UB fit with 430 obs out of 431 (total:431,skipped:0) (99.77%) unit cell: 8.3559(14) 8.3512(10) 8.3550(9) 89.983(9) 90.054(11) 90.030(12) V = 583.02(14) unit cell: 8.3540(3) 8.3540(3) 8.3540(3) 90.0 90.0 90.0 V = 583.02(4) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079537 -0.015728 -0.025248 ( 0.000015 0.000016 0.000010 ) -0.029430 0.032817 0.072516 ( 0.000011 0.000012 0.000007 ) -0.003666 0.076743 -0.036211 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007206 0.000004 0.000007 ( 0.000003 0.000002 0.000001 ) 0.000004 0.007214 -0.000002 ( 0.000002 0.000002 0.000001 ) 0.000007 -0.000002 0.007207 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079537 -0.015728 -0.025248 ( 0.000015 0.000016 0.000010 ) -0.029430 0.032817 0.072516 ( 0.000011 0.000012 0.000007 ) -0.003666 0.076743 -0.036211 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007205 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007205 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007205 ( 0.000000 0.000000 0.000001 ) UB fit with 430 obs out of 431 (total:431,skipped:0) (99.77%) unit cell: 8.3559(14) 8.3512(10) 8.3550(9) 89.983(9) 90.054(11) 90.030(12) V = 583.02(14) unit cell: 8.3540(3) 8.3540(3) 8.3540(3) 90.0 90.0 90.0 V = 583.02(4) 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: -0.079537 -0.015728 -0.025248 ( 0.000015 0.000016 0.000010 ) -0.029430 0.032817 0.072516 ( 0.000011 0.000012 0.000007 ) -0.003666 0.076743 -0.036211 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007206 0.000004 0.000007 ( 0.000003 0.000002 0.000001 ) 0.000004 0.007214 -0.000002 ( 0.000002 0.000002 0.000001 ) 0.000007 -0.000002 0.007207 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079537 -0.015728 -0.025248 ( 0.000015 0.000016 0.000010 ) -0.029430 0.032817 0.072516 ( 0.000011 0.000012 0.000007 ) -0.003666 0.076743 -0.036211 ( 0.000010 0.000010 0.000007 ) M - matrix: 0.007205 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007205 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007205 ( 0.000000 0.000000 0.000001 ) UB fit with 430 obs out of 431 (total:431,skipped:0) (99.77%) unit cell: 8.3559(14) 8.3512(10) 8.3550(9) 89.983(9) 90.054(11) 90.030(12) V = 583.02(14) unit cell: 8.3540(3) 8.3540(3) 8.3540(3) 90.0 90.0 90.0 V = 583.02(4) *** End best per run unit cell (run 5) ******* Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_5" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= -120.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 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-293K\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_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-293K\xs1714a\tmp\xs1714a_back_5_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_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-293K\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_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-293K\xs1714a\tmp\xs1714a_back_5_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_76.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 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-293K\xs1714a\tmp\xs1714a_back_5_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_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-293K\xs1714a\tmp\xs1714a_back_5_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_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-293K\xs1714a\tmp\xs1714a_back_5_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_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-293K\xs1714a\tmp\xs1714a_back_5_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_5_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_5_76.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= 30.95 ka= 76.87 ph= 30.00 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-293K\xs1714a\tmp\xs1714a_proffitpeak_6" UB fit with 458 obs out of 460 (total:460,skipped:0) (99.57%) UB - matrix: -0.079468 -0.015668 -0.025318 ( 0.000008 0.000010 0.000011 ) -0.029465 0.032784 0.072463 ( 0.000011 0.000014 0.000015 ) -0.003532 0.076635 -0.036110 ( 0.000009 0.000012 0.000013 ) M - matrix: 0.007196 0.000008 0.000004 ( 0.000001 0.000001 0.000001 ) 0.000008 0.007193 0.000005 ( 0.000001 0.000002 0.000002 ) 0.000004 0.000005 0.007196 ( 0.000001 0.000002 0.000002 ) unit cell: 8.3616(9) 8.3632(12) 8.3616(13) 90.040(12) 90.035(10) 90.068(10) V = 584.73(14) OTKP changes: 458 1 1 1 OTKP changes: 458 1 1 1 OTKP changes: 458 1 1 1 No constraint UB - matrix: -0.079490 -0.015744 -0.025320 ( 0.000008 0.000010 0.000011 ) -0.029507 0.032782 0.072519 ( 0.000012 0.000014 0.000015 ) -0.003579 0.076745 -0.036098 ( 0.000009 0.000012 0.000012 ) M - matrix: 0.007202 0.000010 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000010 0.007212 0.000006 ( 0.000001 0.000002 0.000002 ) 0.000002 0.000006 0.007203 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.079490 -0.015744 -0.025320 ( 0.000008 0.000010 0.000011 ) -0.029507 0.032782 0.072519 ( 0.000012 0.000014 0.000015 ) -0.003579 0.076745 -0.036098 ( 0.000009 0.000012 0.000012 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000001 ) UB fit with 459 obs out of 460 (total:460,skipped:0) (99.78%) unit cell: 8.3579(9) 8.3520(12) 8.3574(13) 90.044(12) 90.016(11) 90.076(10) V = 583.39(14) unit cell: 8.3558(3) 8.3558(3) 8.3558(3) 90.0 90.0 90.0 V = 583.39(4) Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec) at th=31.107, ka=77.000,ph=30.000 HKL list info: 733 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079490 -0.015744 -0.025320 ( 0.000008 0.000010 0.000011 ) -0.029507 0.032782 0.072519 ( 0.000012 0.000014 0.000015 ) -0.003579 0.076745 -0.036098 ( 0.000009 0.000012 0.000012 ) M - matrix: 0.007202 0.000010 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000010 0.007212 0.000006 ( 0.000001 0.000002 0.000002 ) 0.000002 0.000006 0.007203 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.079490 -0.015744 -0.025320 ( 0.000008 0.000010 0.000011 ) -0.029507 0.032782 0.072519 ( 0.000012 0.000014 0.000015 ) -0.003579 0.076745 -0.036098 ( 0.000009 0.000012 0.000012 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000001 ) UB fit with 459 obs out of 460 (total:460,skipped:0) (99.78%) unit cell: 8.3579(9) 8.3520(12) 8.3574(13) 90.044(12) 90.016(11) 90.076(10) V = 583.39(14) unit cell: 8.3558(3) 8.3558(3) 8.3558(3) 90.0 90.0 90.0 V = 583.39(4) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079490 -0.015744 -0.025320 ( 0.000008 0.000010 0.000011 ) -0.029507 0.032782 0.072519 ( 0.000012 0.000014 0.000015 ) -0.003579 0.076745 -0.036098 ( 0.000009 0.000012 0.000012 ) M - matrix: 0.007202 0.000010 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000010 0.007212 0.000006 ( 0.000001 0.000002 0.000002 ) 0.000002 0.000006 0.007203 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.079490 -0.015744 -0.025320 ( 0.000008 0.000010 0.000011 ) -0.029507 0.032782 0.072519 ( 0.000012 0.000014 0.000015 ) -0.003579 0.076745 -0.036098 ( 0.000009 0.000012 0.000012 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000001 ) UB fit with 459 obs out of 460 (total:460,skipped:0) (99.78%) unit cell: 8.3579(9) 8.3520(12) 8.3574(13) 90.044(12) 90.016(11) 90.076(10) V = 583.39(14) unit cell: 8.3558(3) 8.3558(3) 8.3558(3) 90.0 90.0 90.0 V = 583.39(4) 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: -0.079490 -0.015744 -0.025320 ( 0.000008 0.000010 0.000011 ) -0.029507 0.032782 0.072519 ( 0.000012 0.000014 0.000015 ) -0.003579 0.076745 -0.036098 ( 0.000009 0.000012 0.000012 ) M - matrix: 0.007202 0.000010 0.000002 ( 0.000001 0.000001 0.000001 ) 0.000010 0.007212 0.000006 ( 0.000001 0.000002 0.000002 ) 0.000002 0.000006 0.007203 ( 0.000001 0.000002 0.000002 ) Constraint UB - matrix: -0.079490 -0.015744 -0.025320 ( 0.000008 0.000010 0.000011 ) -0.029507 0.032782 0.072519 ( 0.000012 0.000014 0.000015 ) -0.003579 0.076745 -0.036098 ( 0.000009 0.000012 0.000012 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000001 ) UB fit with 459 obs out of 460 (total:460,skipped:0) (99.78%) unit cell: 8.3579(9) 8.3520(12) 8.3574(13) 90.044(12) 90.016(11) 90.076(10) V = 583.39(14) unit cell: 8.3558(3) 8.3558(3) 8.3558(3) 90.0 90.0 90.0 V = 583.39(4) *** End best per run unit cell (run 6) ******* Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_6" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_84.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_84.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_84.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= 76.87 ph= 30.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, 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-293K\xs1714a\tmp\xs1714a_back_6_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_76.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=108, width=1.000 - Required frames: #=25, start=101, end=125, - Adjusted required frames (end): #=25, start=84, end=108, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_84.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_6_84.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_6_84.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= 30.95 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-293K\xs1714a\tmp\xs1714a_proffitpeak_7" UB fit with 385 obs out of 385 (total:385,skipped:0) (100.00%) UB - matrix: -0.079360 -0.015700 -0.025229 ( 0.000011 0.000012 0.000015 ) -0.029547 0.032905 0.072357 ( 0.000014 0.000015 0.000019 ) -0.003592 0.076637 -0.036198 ( 0.000014 0.000014 0.000018 ) M - matrix: 0.007184 -0.000002 -0.000006 ( 0.000002 0.000002 0.000002 ) -0.000002 0.007202 0.000003 ( 0.000002 0.000002 0.000002 ) -0.000006 0.000003 0.007182 ( 0.000002 0.000002 0.000003 ) unit cell: 8.3685(12) 8.3577(15) 8.3694(16) 90.023(15) 89.955(14) 89.987(13) V = 585.38(18) OTKP changes: 385 1 1 1 OTKP changes: 385 1 1 1 OTKP changes: 385 1 1 1 No constraint UB - matrix: -0.079451 -0.015729 -0.025220 ( 0.000011 0.000012 0.000015 ) -0.029552 0.032898 0.072395 ( 0.000014 0.000015 0.000019 ) -0.003695 0.076667 -0.036246 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007199 -0.000006 -0.000002 ( 0.000002 0.000002 0.000002 ) -0.000006 0.007208 -0.000001 ( 0.000002 0.000002 0.000002 ) -0.000002 -0.000001 0.007191 ( 0.000002 0.000002 0.000003 ) Constraint UB - matrix: -0.079451 -0.015729 -0.025220 ( 0.000011 0.000012 0.000015 ) -0.029552 0.032898 0.072395 ( 0.000014 0.000015 0.000019 ) -0.003695 0.076667 -0.036246 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007196 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007196 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007196 ( 0.000000 0.000000 0.000001 ) UB fit with 385 obs out of 385 (total:385,skipped:0) (100.00%) unit cell: 8.3595(12) 8.3548(14) 8.3645(16) 89.996(15) 89.986(14) 89.954(13) V = 584.20(18) unit cell: 8.3596(4) 8.3596(4) 8.3596(4) 90.0 90.0 90.0 V = 584.20(5) Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec) at th=31.107, ka=-57.000,ph=150.000 HKL list info: 618 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079451 -0.015729 -0.025220 ( 0.000011 0.000012 0.000015 ) -0.029552 0.032898 0.072395 ( 0.000014 0.000015 0.000019 ) -0.003695 0.076667 -0.036246 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007199 -0.000006 -0.000002 ( 0.000002 0.000002 0.000002 ) -0.000006 0.007208 -0.000001 ( 0.000002 0.000002 0.000002 ) -0.000002 -0.000001 0.007191 ( 0.000002 0.000002 0.000003 ) Constraint UB - matrix: -0.079451 -0.015729 -0.025220 ( 0.000011 0.000012 0.000015 ) -0.029552 0.032898 0.072395 ( 0.000014 0.000015 0.000019 ) -0.003695 0.076667 -0.036246 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007196 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007196 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007196 ( 0.000000 0.000000 0.000001 ) UB fit with 385 obs out of 385 (total:385,skipped:0) (100.00%) unit cell: 8.3595(12) 8.3548(14) 8.3645(16) 89.996(15) 89.986(14) 89.954(13) V = 584.20(18) unit cell: 8.3596(4) 8.3596(4) 8.3596(4) 90.0 90.0 90.0 V = 584.20(5) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079451 -0.015729 -0.025220 ( 0.000011 0.000012 0.000015 ) -0.029552 0.032898 0.072395 ( 0.000014 0.000015 0.000019 ) -0.003695 0.076667 -0.036246 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007199 -0.000006 -0.000002 ( 0.000002 0.000002 0.000002 ) -0.000006 0.007208 -0.000001 ( 0.000002 0.000002 0.000002 ) -0.000002 -0.000001 0.007191 ( 0.000002 0.000002 0.000003 ) Constraint UB - matrix: -0.079451 -0.015729 -0.025220 ( 0.000011 0.000012 0.000015 ) -0.029552 0.032898 0.072395 ( 0.000014 0.000015 0.000019 ) -0.003695 0.076667 -0.036246 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007196 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007196 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007196 ( 0.000000 0.000000 0.000001 ) UB fit with 385 obs out of 385 (total:385,skipped:0) (100.00%) unit cell: 8.3595(12) 8.3548(14) 8.3645(16) 89.996(15) 89.986(14) 89.954(13) V = 584.20(18) unit cell: 8.3596(4) 8.3596(4) 8.3596(4) 90.0 90.0 90.0 V = 584.20(5) 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: -0.079451 -0.015729 -0.025220 ( 0.000011 0.000012 0.000015 ) -0.029552 0.032898 0.072395 ( 0.000014 0.000015 0.000019 ) -0.003695 0.076667 -0.036246 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007199 -0.000006 -0.000002 ( 0.000002 0.000002 0.000002 ) -0.000006 0.007208 -0.000001 ( 0.000002 0.000002 0.000002 ) -0.000002 -0.000001 0.007191 ( 0.000002 0.000002 0.000003 ) Constraint UB - matrix: -0.079451 -0.015729 -0.025220 ( 0.000011 0.000012 0.000015 ) -0.029552 0.032898 0.072395 ( 0.000014 0.000015 0.000019 ) -0.003695 0.076667 -0.036246 ( 0.000013 0.000013 0.000017 ) M - matrix: 0.007196 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007196 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007196 ( 0.000000 0.000000 0.000001 ) UB fit with 385 obs out of 385 (total:385,skipped:0) (100.00%) unit cell: 8.3595(12) 8.3548(14) 8.3645(16) 89.996(15) 89.986(14) 89.954(13) V = 584.20(18) unit cell: 8.3596(4) 8.3596(4) 8.3596(4) 90.0 90.0 90.0 V = 584.20(5) *** End best per run unit cell (run 7) ******* Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_7" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 BACKGROUND INFO: Ranges - Red run list: start=1, end=91, 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-293K\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, 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-293K\xs1714a\tmp\xs1714a_back_7_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, 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-293K\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_67.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_67.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_67.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 150.00 BACKGROUND INFO: Ranges - Red run list: start=1, end=91, 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-293K\xs1714a\tmp\xs1714a_back_7_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_1.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, 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-293K\xs1714a\tmp\xs1714a_back_7_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_26.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, 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-293K\xs1714a\tmp\xs1714a_back_7_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_51.rpb BACKGROUND INFO: Ranges - Red run list: start=1, end=91, width=1.000 - Required frames: #=25, start=76, end=100, - Adjusted required frames (end): #=25, start=67, end=91, BACKGROUND INFO: Using background file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_67.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_7_67.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_7_67.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= 30.95 ka= -57.13 ph= 30.00 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-293K\xs1714a\tmp\xs1714a_proffitpeak_8" UB fit with 426 obs out of 427 (total:427,skipped:0) (99.77%) UB - matrix: -0.079364 -0.015677 -0.025346 ( 0.000014 0.000016 0.000018 ) -0.029534 0.032827 0.072356 ( 0.000009 0.000010 0.000012 ) -0.003680 0.076624 -0.036240 ( 0.000010 0.000011 0.000013 ) M - matrix: 0.007184 -0.000007 0.000008 ( 0.000002 0.000002 0.000002 ) -0.000007 0.007195 -0.000004 ( 0.000002 0.000002 0.000001 ) 0.000008 -0.000004 0.007191 ( 0.000002 0.000001 0.000002 ) unit cell: 8.3682(14) 8.3623(11) 8.3644(12) 89.966(11) 90.064(13) 89.942(13) V = 585.32(15) OTKP changes: 425 1 1 1 OTKP changes: 425 1 1 1 OTKP changes: 425 1 1 1 No constraint UB - matrix: -0.079430 -0.015677 -0.025319 ( 0.000013 0.000015 0.000018 ) -0.029570 0.032914 0.072421 ( 0.000009 0.000010 0.000012 ) -0.003601 0.076652 -0.036324 ( 0.000009 0.000010 0.000012 ) M - matrix: 0.007196 -0.000004 0.000000 ( 0.000002 0.000001 0.000002 ) -0.000004 0.007205 -0.000004 ( 0.000001 0.000002 0.000001 ) 0.000000 -0.000004 0.007205 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079430 -0.015677 -0.025319 ( 0.000013 0.000015 0.000018 ) -0.029570 0.032914 0.072421 ( 0.000009 0.000010 0.000012 ) -0.003601 0.076652 -0.036324 ( 0.000009 0.000010 0.000012 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 425 obs out of 427 (total:427,skipped:0) (99.53%) unit cell: 8.3613(13) 8.3565(10) 8.3561(11) 89.970(11) 90.003(13) 89.968(12) V = 583.85(14) unit cell: 8.3580(3) 8.3580(3) 8.3580(3) 90.0 90.0 90.0 V = 583.85(4) Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec) at th=31.107, ka=-57.000,ph=30.000 HKL list info: 688 refl (0 shortened) MODEL LIST INFO: Indexation prior to per-frame refinement No constraint UB - matrix: -0.079430 -0.015677 -0.025319 ( 0.000013 0.000015 0.000018 ) -0.029570 0.032914 0.072421 ( 0.000009 0.000010 0.000012 ) -0.003601 0.076652 -0.036324 ( 0.000009 0.000010 0.000012 ) M - matrix: 0.007196 -0.000004 0.000000 ( 0.000002 0.000001 0.000002 ) -0.000004 0.007205 -0.000004 ( 0.000001 0.000002 0.000001 ) 0.000000 -0.000004 0.007205 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079430 -0.015677 -0.025319 ( 0.000013 0.000015 0.000018 ) -0.029570 0.032914 0.072421 ( 0.000009 0.000010 0.000012 ) -0.003601 0.076652 -0.036324 ( 0.000009 0.000010 0.000012 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 425 obs out of 427 (total:427,skipped:0) (99.53%) unit cell: 8.3613(13) 8.3565(10) 8.3561(11) 89.970(11) 90.003(13) 89.968(12) V = 583.85(14) unit cell: 8.3580(3) 8.3580(3) 8.3580(3) 90.0 90.0 90.0 V = 583.85(4) MODEL LIST INFO: Indexation after per-frame refinement No constraint UB - matrix: -0.079430 -0.015677 -0.025319 ( 0.000013 0.000015 0.000018 ) -0.029570 0.032914 0.072421 ( 0.000009 0.000010 0.000012 ) -0.003601 0.076652 -0.036324 ( 0.000009 0.000010 0.000012 ) M - matrix: 0.007196 -0.000004 0.000000 ( 0.000002 0.000001 0.000002 ) -0.000004 0.007205 -0.000004 ( 0.000001 0.000002 0.000001 ) 0.000000 -0.000004 0.007205 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079430 -0.015677 -0.025319 ( 0.000013 0.000015 0.000018 ) -0.029570 0.032914 0.072421 ( 0.000009 0.000010 0.000012 ) -0.003601 0.076652 -0.036324 ( 0.000009 0.000010 0.000012 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 425 obs out of 427 (total:427,skipped:0) (99.53%) unit cell: 8.3613(13) 8.3565(10) 8.3561(11) 89.970(11) 90.003(13) 89.968(12) V = 583.85(14) unit cell: 8.3580(3) 8.3580(3) 8.3580(3) 90.0 90.0 90.0 V = 583.85(4) 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 8) ******* No constraint UB - matrix: -0.079430 -0.015677 -0.025319 ( 0.000013 0.000015 0.000018 ) -0.029570 0.032914 0.072421 ( 0.000009 0.000010 0.000012 ) -0.003601 0.076652 -0.036324 ( 0.000009 0.000010 0.000012 ) M - matrix: 0.007196 -0.000004 0.000000 ( 0.000002 0.000001 0.000002 ) -0.000004 0.007205 -0.000004 ( 0.000001 0.000002 0.000001 ) 0.000000 -0.000004 0.007205 ( 0.000002 0.000001 0.000002 ) Constraint UB - matrix: -0.079430 -0.015677 -0.025319 ( 0.000013 0.000015 0.000018 ) -0.029570 0.032914 0.072421 ( 0.000009 0.000010 0.000012 ) -0.003601 0.076652 -0.036324 ( 0.000009 0.000010 0.000012 ) M - matrix: 0.007201 0.000000 0.000000 ( 0.000001 0.000000 0.000000 ) 0.000000 0.007201 0.000000 ( 0.000000 0.000001 0.000000 ) 0.000000 0.000000 0.007201 ( 0.000000 0.000000 0.000001 ) UB fit with 425 obs out of 427 (total:427,skipped:0) (99.53%) unit cell: 8.3613(13) 8.3565(10) 8.3561(11) 89.970(11) 90.003(13) 89.968(12) V = 583.85(14) unit cell: 8.3580(3) 8.3580(3) 8.3580(3) 90.0 90.0 90.0 V = 583.85(4) *** End best per run unit cell (run 8) ******* Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_8" X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 CCD reject setup (a_101_260412.ccd): valid corners=4 polygons=0 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-293K\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_8_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_8_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_8_76.rpb Smart background used for integration: frame range= 5 X-Stop= 17.00; Dia= 2.50; X off= -10.00; Y off= -10.00; Type: GEMINI om= 0.00 th= 30.95 ka= -57.13 ph= 30.00 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-293K\xs1714a\tmp\xs1714a_back_8_1.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_1.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_8_26.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_26.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_8_51.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_51.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_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-293K\xs1714a\tmp\xs1714a_back_8_76.img BACKGROUND INFO: Using background sigma file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_backsig_8_76.img BACKGROUND INFO: Using background info file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_back_8_76.rpb Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_1" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_2" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_3" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_4" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_5" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_6" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_7" Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_proffitpeak_8" PROFFIT INFO: Final refinement of average UB and unit cell No constraint UB - matrix: -0.079486 -0.015650 -0.025102 ( 0.000005 0.000005 0.000005 ) -0.029356 0.032918 0.072542 ( 0.000006 0.000006 0.000006 ) -0.003631 0.076657 -0.036257 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007193 -0.000001 -0.000003 ( 0.000001 0.000001 0.000001 ) -0.000001 0.007205 0.000001 ( 0.000001 0.000001 0.000001 ) -0.000003 0.000001 0.007207 ( 0.000001 0.000001 0.000001 ) Constraint UB - matrix: -0.079486 -0.015650 -0.025102 ( 0.000005 0.000005 0.000005 ) -0.029356 0.032918 0.072542 ( 0.000006 0.000006 0.000006 ) -0.003631 0.076657 -0.036257 ( 0.000004 0.000004 0.000004 ) M - matrix: 0.007200 0.000000 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.007200 0.000000 ( 0.000000 0.000000 0.000000 ) 0.000000 0.000000 0.007200 ( 0.000000 0.000000 0.000000 ) UB fit with 3431 obs out of 3437 (total:3437,skipped:0) (99.83%) unit cell: 8.3633(5) 8.3564(4) 8.3551(5) 90.011(5) 89.979(5) 89.995(4) V = 583.91(6) unit cell: 8.35825(13) 8.35825(13) 8.35825(13) 90.0 90.0 90.0 V = 583.910(16) Writing tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a_proffitpeak" Discarded reflections: 69 reflections under beam stop or inside a detector rejection region 29 reflections due to overflow Merging .rrpprof files... Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_1.rrpprof Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_2.rrpprof Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_3.rrpprof Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_4.rrpprof Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_5.rrpprof Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_6.rrpprof Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_7.rrpprof Adding file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\tmp\xs1714a_8.rrpprof 4578 reflections saved to the file C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a.rrpprof PROFFITMAIN - Finished at Tue Jul 03 17:11:53 2018 * * * CRYSALIS DATA REDUCTION FINALIZING (38.43 (release 21-03-2016)) * * * INPUT: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a.rrpprof OUTPUT: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a Laue class: 4/m3bar2/m - Friedel mate is different Lattice type: F-lattice (extinction condition applied) Resolution limits (Ang): 1000.0000- 0.6000 Negative intensity sigma limit: -3.0 Scan speed scaling applied! Run 1 Omega scan: (-107.000 - 2.000,109 frames, 7.500 sec) at th=-30.951, ka=-77.000,ph=0.000 Run 2 Omega scan: (-103.000 - -4.000,99 frames, 7.500 sec) at th=-30.951, ka=-50.000,ph=99.000 Run 3 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec) at th=31.107, ka=77.000,ph=150.000 Run 4 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec) at th=31.107, ka=77.000,ph=-90.000 Run 5 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec) at th=31.107, ka=-57.000,ph=-120.000 Run 6 Omega scan: (-1.000 - 107.000,108 frames, 7.500 sec) at th=31.107, ka=77.000,ph=30.000 Run 7 Omega scan: (-41.000 - 50.000,91 frames, 7.500 sec) at th=31.107, ka=-57.000,ph=150.000 Run 8 Omega scan: (-41.000 - 59.000,100 frames, 7.500 sec) at th=31.107, ka=-57.000,ph=30.000 PROFFIT INFO: signal sum: min=167.0000 max=21729998.0000 PROFFIT INFO: signal sum lp corr: min=367.9711 max=3190727.0223 PROFFIT INFO: background sum: min=595.0000 max=12064.0000 PROFFIT INFO: background sum sig2: min=541.0000 max=8132.0000 PROFFIT INFO: num of signal pixels: min=51 max=349 PROFFIT INFO: Inet: min=588.7538 max=5105163.5000 PROFFIT INFO: sig(Inet): min=113.3970 max=47837.2891 PROFFIT INFO: Inet/sig(Inet): min=0.93 max=246.43 I/Sigma < 0 1 2 3 4 8 16 32 64 128 max N(Refl) 0 4 60 230 500 936 1048 1879 3047 4200 4578 Percent 0.0 0.1 1.3 5.0 10.9 20.4 22.9 41.0 66.6 91.7 100.0 Overlap statistics (higher percentage means higher overlapping) Percent frequency relative 0- 10 4578 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 4578 100.00% Overall 0.00% overlapped pixels All reflections intensity statistics mean mean % intensity # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 5105164- 1111114 457 1818754.38 120.32 100.00 1109868- 620953 457 835345.58 104.02 100.00 620787- 260464 457 410664.32 91.81 100.00 260296- 166319 457 200076.59 73.17 100.00 166301- 118403 457 141565.29 51.81 100.00 118399- 89275 457 103233.32 36.84 100.00 89220- 62937 457 77215.48 28.99 100.00 62632- 5102 457 35072.62 18.77 100.00 5099- 2723 457 3599.20 5.19 97.16 2719- 589 465 1919.99 3.66 53.33 ------------------------------------------------------------------------------------ 5105164- 589 4578 362114.14 53.37 94.98 All reflections resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4.82- 1.41 457 750869.59 88.79 100.00 1.41- 1.16 457 437502.83 59.06 98.91 1.11- 0.98 457 566788.92 71.55 96.28 0.98- 0.91 457 343837.96 59.73 92.78 0.91- 0.82 457 435700.43 68.34 98.47 0.82- 0.76 457 239008.96 41.71 96.06 0.76- 0.72 457 264605.36 44.79 97.81 0.72- 0.67 457 270999.05 42.09 84.90 0.67- 0.64 457 161466.16 29.53 93.65 0.64- 0.60 465 154005.19 28.54 90.97 ------------------------------------------------------------------------------------ 4.82- 0.60 4578 362114.14 53.37 94.98 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-293K\xs1714a\plots_red\xs1714a_absscale.dat Started at Tue Jul 03 17:11:53 2018 Sorting 4578 observations 78 unique observations with > 7.00 F2/sig(F2) 4578 observations in 8 runs Run # start # end # total # 1 0 108 109 2 1 98 207 3 0 106 314 4 1 107 421 5 0 98 520 6 0 106 627 7 0 89 717 8 1 99 816 Total number of frames 816 Maximum number of 78 frame scales suggested for reliable scaling Glued frame scales: 11 frame = 1 scale 4578 observations in 8 runs Run # start # end # total # 1 0 9 10 2 0 8 19 3 0 9 29 4 0 9 39 5 0 8 48 6 0 9 58 7 0 8 67 8 0 9 77 Total number of frames 77 3674 observations > 7.00 F2/sig(F2) 3674 observations in 8 runs Run # start # end # total # 1 0 9 10 2 0 8 19 3 0 9 29 4 0 9 39 5 0 8 48 6 0 9 58 7 0 8 67 8 0 9 77 Total number of frames 77 Removing 'redundancy=1' reflections Average redundancy: 42.7 (Out of 3674 removed 4 = 3670, unique = 86) SCALE3 ABSPACK SYMMETRY INFORMATION Using point Laue symmetry! Flags: friedel mate:0; friedel mate on for non-centro:1 Laue group (Hermann Mauguin): 4/m3bar2/m 3670 observations in 8 runs Run # start # end # total # 1 0 9 10 2 0 8 19 3 0 9 29 4 0 9 39 5 0 8 48 6 0 9 58 7 0 8 67 8 0 9 77 Total number of frames 77 86 unique data precomputed (should be 86) 86 unique data with 3670 observations Determining an optimal absorption correction model Removing 'redundancy=1' reflections Average redundancy: 42.7 (Out of 3670 removed 0 = 3670, unique = 86) 86 unique data precomputed (should be 86) 86 unique data with 3670 observations RMS deviation of equivalent data = 0.25918 Rint = 0.20344 6 observations identified as outliers and rejected Too little observations for validation data set Test data: Rint= 0.19993, wR= 0.27455 Trying model 1 (ne=2, no=0)... Results: Rint= 0.15655, wR= 0.20478, Acormin=0.597, Acormax=1.317, Acor_av=0.997 F test: Probability=1.000, F= 1.629 Trying model 2 (ne=2, no=1)... Results: Rint= 0.13616, wR= 0.17635, Acormin=0.576, Acormax=1.385, Acor_av=0.973 F test: Probability=1.000, F= 1.321 Trying model 3 (ne=4, no=0)... Results: Rint= 0.13476, wR= 0.18076, Acormin=0.593, Acormax=1.501, Acor_av=0.977 F test: Probability=0.715, F= 1.019 Trying model 4 (ne=4, no=1)... Results: Rint= 0.11264, wR= 0.15347, Acormin=0.561, Acormax=1.475, Acor_av=0.960 F test: Probability=1.000, F= 1.457 Trying model 5 (ne=4, no=3)... Results: Rint= 0.10577, wR= 0.14024, Acormin=0.518, Acormax=1.546, Acor_av=0.963 F test: Probability=1.000, F= 1.132 Trying model 6 (ne=6, no=0)... Results: Rint= 0.12489, wR= 0.16844, Acormin=0.598, Acormax=1.589, Acor_av=0.981 F test: Probability=0.000, F= 0.717 Trying model 7 (ne=6, no=1)... Results: Rint= 0.10629, wR= 0.14361, Acormin=0.540, Acormax=1.581, Acor_av=0.961 F test: Probability=0.000, F= 0.989 Trying model 8 (ne=6, no=3)... Results: Rint= 0.09683, wR= 0.13074, Acormin=0.491, Acormax=1.665, Acor_av=0.969 F test: Probability=1.000, F= 1.189 Trying model 9 (ne=6, no=5)... Results: Rint= 0.09316, wR= 0.12516, Acormin=0.386, Acormax=1.542, Acor_av=0.892 F test: Probability=0.986, F= 1.077 Trying model 10 (ne=8, no=0)... Results: Rint= 0.12630, wR= 0.16265, Acormin=0.469, Acormax=1.593, Acor_av=0.917 F test: Probability=0.000, F= 0.545 Trying model 11 (ne=8, no=1)... Results: Rint= 0.10203, wR= 0.13421, Acormin=0.435, Acormax=1.547, Acor_av=0.839 F test: Probability=0.000, F= 0.834 Trying model 12 (ne=8, no=3)... Results: Rint= 0.10798, wR= 0.14042, Acormin=0.072, Acormax=0.307, Acor_av=0.156 F test: Probability=0.000, F= 0.743 Trying model 13 (ne=8, no=5)... Results: Rint= 0.09981, wR= 0.13170, Acormin=0.070, Acormax=0.329, Acor_av=0.170 F test: Probability=0.000, F= 0.867 Trying model 14 (ne=8, no=7)... Results: Rint= 0.09269, wR= 0.12217, Acormin=0.081, Acormax=0.348, Acor_av=0.183 F test: Probability=0.512, F= 1.001 Final absorption model (ne=6, no=5): Rint= 0.09316, Acormin=0.386, Acormax=1.542, Acor_av=0.892 Combined refinement in use Rint: 0.20354 There are 77 active scales (one needs to be fixed) Refinement control: frame scale #74 fixed Refinement control: frame scale esd restraint = 0.20000 Absorption correction model - max even order: 6, max odd order: 5 (48 parameters) Refinement control: 124 pars with 7750 matrix size Enough LS memory for 8 threads! Cycle 1 wR= 0.25918 Using Levenberg-Marquardt: 0.00010 New wR= 0.08342 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20344 with corrections 0.06600 Rint for all data: 0.20354 with corrections 0.06621 2 observations identified as outliers and rejected Cycle 2 wR= 0.08272 Using Levenberg-Marquardt: 0.00001 New wR= 0.07555 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20258 with corrections 0.05930 Rint for all data: 0.20354 with corrections 0.05971 0 observations identified as outliers and rejected Cycle 3 wR= 0.07555 Using Levenberg-Marquardt: 0.00000 New wR= 0.07279 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20258 with corrections 0.05707 Rint for all data: 0.20354 with corrections 0.05746 1 observations identified as outliers and rejected Cycle 4 wR= 0.07253 Using Levenberg-Marquardt: 0.00000 New wR= 0.07074 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20267 with corrections 0.05538 Rint for all data: 0.20354 with corrections 0.05611 0 observations identified as outliers and rejected Cycle 5 wR= 0.07074 Using Levenberg-Marquardt: 0.00000 New wR= 0.06963 There are no clusters with unrefined scales! Interpolation skipped! Rint for refined data: 0.20267 with corrections 0.05452 Rint for all data: 0.20354 with corrections 0.05525 0 observations identified as outliers and rejected Final wR= 0.06963 Final frame scales: Min= 0.7773 Max= 1.3397 Final absorption correction factors: Amin= 0.4857 Amax= 1.4623 PROFFIT INFO: Inet (after scale3 abspack): min=584.0208 max=4208712.0000 PROFFIT INFO: sig(Inet) (after scale3 abspack): min=133.5374 max=52965.9141 ****************************************************************************** * 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-293K\xs1714a\xs1714a.tmp Laue: 13, Friedel: 0 Min/max for: run:1/8 frame:1/109 4578 reflections read from tmp file 1190 reflections are rejected (1190 as outliers, 0 as groups of 1 refl) Redundancy: 1 2 3 4 5 6 7 8 9 10+ Number of groups: 0 1 1 1 0 1 1 2 3 116 Initial Chi^2= 0.42434 Negative value encountered! Resetting parameters to initial values... Cycle 1, Chi^2= 0.87613 Current error model SIG(F2)^2 = 146.20*I_RAW + 0.00*I_BACK+(0.02232*)^2 Cycle 2, Chi^2= 1.00001 Current error model SIG(F2)^2 = 126.83*I_RAW + 0.00*I_BACK+(0.02114*)^2 Final Chi^2= 1.00001 Final error model SIG(F2)^2 = 126.83*I_RAW + 0.00*I_BACK+(0.02114*)^2 ************************************************* All reflections intensity statistics mean mean % intensity # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4208712- 1071347 457 1704110.79 43.99 100.00 1071329- 593207 457 794646.10 36.81 100.00 593010- 247539 457 397873.14 34.94 100.00 247494- 149293 457 189199.86 31.05 100.00 149118- 121689 457 134232.28 24.79 100.00 121634- 85062 457 101107.90 19.34 100.00 85031- 65065 457 75405.29 16.16 100.00 65038- 4623 457 37458.96 11.53 100.00 4613- 2533 457 3356.82 4.31 93.00 2533- 584 465 1945.16 3.53 61.94 ------------------------------------------------------------------------------------ 4208712- 584 4578 343336.01 22.61 95.43 All reflections resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4.82- 1.41 457 745897.96 35.11 100.00 1.41- 1.16 457 408061.91 26.35 98.69 1.11- 0.98 457 547980.20 27.76 96.94 0.98- 0.91 457 308094.24 23.00 93.44 0.91- 0.82 457 425273.59 26.16 98.47 0.82- 0.76 457 218173.58 18.27 95.62 0.76- 0.72 457 241844.20 20.29 98.03 0.72- 0.67 457 250882.53 19.38 87.09 0.67- 0.64 457 150247.22 15.07 94.31 0.64- 0.60 465 140456.20 14.89 91.83 ------------------------------------------------------------------------------------ 4.82- 0.60 4578 343336.01 22.61 95.43 All reflections cumulative resolution statistics mean mean % resolution # F2 F2/sig(F2) >3*F2/sig(F2) ------------------------------------------------------------------------------------ 4.82- 1.41 457 745897.96 35.11 100.00 4.82- 1.16 914 576979.93 30.73 99.34 4.82- 0.98 1371 567313.35 29.74 98.54 4.82- 0.91 1828 502508.58 28.05 97.26 4.82- 0.82 2285 487061.58 27.67 97.51 4.82- 0.76 2742 442246.91 26.11 97.19 4.82- 0.72 3199 413617.95 25.28 97.31 4.82- 0.67 3656 393276.02 24.54 96.03 4.82- 0.64 4113 366272.82 23.49 95.84 4.82- 0.60 4578 343336.01 22.61 95.43 ------------------------------------------------------------------------------------ 4.82- 0.60 4578 343336.01 22.61 95.43 Scale applied to data: s=0.237602 (maximum obs:4208712.000,used system gain:90.0,electrons/ADU:2.10)! Without outlier rejection... Rint 0.055; Rsigma 0.029: data 4578 -> merged 126 With outlier rejection... Rint 0.055; Rsigma 0.029: data 4573 -> merged 126 Rejected total: 5, method kkm 3, method Blessing 2 Completeness direct cell (a, b, c) = (8.358, 8.358, 8.358), (alpha, beta, gamma) = (90.000, 90.000, 90.000) wavelength: 0.709300 dmin, dmax value (Ang): 0.603205, 4.825638 completeness table (Laue group: Fm-3m, Friedel couples are not equivalent) range data theory redun '%' total 8.36 - 1.61 12 12 31.42 100.00 377 1.48 - 1.16 12 12 44.58 100.00 535 1.12 - 0.97 12 12 42.08 100.00 505 0.97 - 0.88 12 12 46.25 100.00 555 0.85 - 0.81 12 12 40.08 100.00 481 0.80 - 0.74 12 12 35.08 100.00 421 0.73 - 0.71 12 12 36.75 100.00 441 0.71 - 0.67 12 12 29.42 100.00 353 0.67 - 0.64 12 12 31.25 100.00 375 0.64 - 0.60 19 19 28.00 100.00 532 --------------------------------------------------------------- 8.36 - 0.60 127 127 36.02 100.00 4575 Completeness direct cell (a, b, c) = (8.358, 8.358, 8.358), (alpha, beta, gamma) = (90.000, 90.000, 90.000) wavelength: 0.709300 dmin, dmax value (Ang): 0.603205, 4.825638 completeness table (Laue group: Fm-3m, Friedel couples are equivalent) range data theory redun '%' total 8.36 - 1.71 10 10 30.80 100.00 308 1.61 - 1.21 10 10 44.90 100.00 449 1.17 - 1.01 10 10 57.40 100.00 574 0.99 - 0.89 10 10 55.40 100.00 554 0.88 - 0.81 10 10 52.70 100.00 527 0.81 - 0.74 10 10 46.20 100.00 462 0.73 - 0.71 10 10 50.70 100.00 507 0.70 - 0.66 10 10 42.20 100.00 422 0.65 - 0.64 10 10 39.10 100.00 391 0.63 - 0.60 10 10 38.10 100.00 381 --------------------------------------------------------------- 8.36 - 0.60 100 100 45.75 100.00 4575 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: F432 # # # average mean mean intensity measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma --------------------------------------------------------------------------------------------- 3701442- 611013 873 873 25 34.9 1275869.97 40.56 0.050 0.067 606938- 150974 952 952 25 38.1 310161.82 33.12 0.067 0.087 144859- 81900 1006 1006 25 40.2 114545.44 21.58 0.055 0.072 80817- 4646 802 800 25 32.0 55981.64 13.84 0.085 0.108 4574- 1691 945 942 26 36.2 2756.90 3.96 0.195 0.265 ------------------------------------------------------------------------------------------- 3701442- 1691 4578 4573 126 36.3 343696.38 22.62 0.055 0.073 Statistics vs resolution - point group symmetry: F432 resolu- # # # average mean mean tion(A) measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma RsigmaA ------------------------------------------------------------------------------------------------------ inf-1.12 1018 1014 25 40.6 669643.68 32.12 0.050 0.068 0.023 1.09-0.84 1088 1087 25 43.5 326870.45 24.18 0.045 0.059 0.028 0.84-0.73 957 957 26 36.8 258360.62 20.44 0.059 0.074 0.032 0.73-0.65 806 806 25 32.2 232661.24 18.31 0.072 0.090 0.035 0.65-0.60 709 709 25 28.4 144739.92 14.50 0.086 0.105 0.043 ------------------------------------------------------------------------------------------------------ inf-0.60 4578 4573 126 36.3 343696.38 22.62 0.055 0.073 0.029 Statistics vs resolution (taking redundancy into account) - point group symmetry: F432 resolu- # # # % average mean mean tion(A) kept theory unique complete redundancy F2 F2/sig(F2) Rint RsigmaB -------------------------------------------------------------------------------------------- inf-1.12 1014 25 25 100.0 40.6 669643.68 215.68 0.050 0.005 1.09-0.84 1087 25 25 100.0 43.5 326870.45 157.88 0.045 0.005 0.84-0.73 957 26 26 100.0 36.8 258360.62 126.50 0.059 0.005 0.73-0.65 806 25 25 100.0 32.2 232661.24 104.90 0.072 0.007 0.65-0.60 709 25 25 100.0 28.4 144739.92 76.45 0.086 0.009 -------------------------------------------------------------------------------------------- inf-0.60 4573 126 126 100.0 36.3 343696.38 142.17 0.055 0.005 Statistics vs resolution (taking redundancy into account) - Laue group (anomalous pairs merged): Fm-3m resolu- # # # % average mean mean tion(A) kept theory unique complete redundancy F2 F2/sig(F2) Rint RsigmaB -------------------------------------------------------------------------------------------- inf-0.97 1510 33 33 100.0 45.8 552454.75 224.02 0.049 0.005 0.96-0.72 1696 33 33 100.0 51.4 293267.74 162.67 0.053 0.005 0.71-0.60 1367 33 33 100.0 41.4 175665.54 111.31 0.082 0.007 -------------------------------------------------------------------------------------------- inf-0.60 4573 99 99 100.0 46.2 343696.38 167.58 0.055 0.005 Reading tabbin file: "C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a_proffitpeak" Data reduction ended at Tue Jul 03 17:11:54 2018 System 'CLOSE MESSAGE' intercepted at Tue Jul 03 18:32:43 2018 WD P/CAL INFO: C:\Users\mekho\OneDrive\Desktop\sxrd-raw files Ba2CaWO6\SXRD-Ba2CaWO6-Sintered-293K\xs1714a\xs1714a_cracker.par written