******************************************************************************** General Structure Analysis System-II Crystal Structure Refinement by Robert B. Von Dreele & Brian H. Toby Argonne National Laboratory(C), 2010 This product includes software developed by the UChicago Argonne, LLC, as Operator of Argonne National Laboratory. Please cite: B.H. Toby & R.B. Von Dreele, J. Appl. Cryst. 46, 544-549 (2013) ******************************************************************************** Least squares controls: Refinement type: analytic Hessian Maximum number of cycles: 3 Regularize hydrogens (if any): False Initial shift factor: 1.000 Phases: Phase name: B2 ======================================================================================================================================= X-ray scattering factors: Symbol fa fb fc --------------------------------------------------------------------------------------------------- Ni 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630 66.34210 1.03410 Ti 9.75950 7.35580 1.69910 1.90210 7.85080 0.50000 35.63380 116.10500 1.28070 Neutron scattering factors: Symbol isotope mass b resonant terms --------------------------------------------------------------------------------------------------- Ni Nat. Abund. 58.700 1.030 Ti Nat. Abund. 47.900 -0.337 Space Group: P m 3 m The lattice is centrosymmetric primitive cubic The Laue symmetry is m3m The lattice point group is m3m Multiplicity of a general site is 48 The inversion center is located at 0,0,0 The equivalent positions are: ( 1) X, Y, Z ( 2) Z, X, Y ( 3) Y, Z, X ( 4) X, Y, -Z ( 5) -Z, X, Y ( 6) Y, -Z, X ( 7) -Z, X, -Y ( 8) -Y, -Z, X ( 9) Y, -Z, -X (10) -X, Y, -Z (11) -Z, -X, Y (12) X, -Y, -Z (13) Y, X, Z (14) Z, Y, X (15) X, Z, Y (16) Y, X, -Z (17) -Z, Y, X (18) X, -Z, Y (19) -Z, Y, -X (20) -X, -Z, Y (21) X, -Z, -Y (22) -Y, X, -Z (23) -Z, -Y, X (24) Y, -X, -Z Atoms: name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23 --------------------------------------------------------------------------------------------------------------------------------------- Ni1 Ni U 0.00000 0.00000 0.00000 1.000 m3m 1 I 0.03394 Ti2 Ti U 0.50000 0.50000 0.50000 1.000 m3m 1 I 0.01189 Unit cell: a = 3.01000 b = 3.01000 c = 3.01000 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 27.271 Refine? False Spherical harmonics texture: Order:12 Refine? True SH omega: 0.0000 Refine? False SH chi: 0.0000 Refine? False SH phi: 0.0000 Refine? False Texture coefficients: names : C(4,0,1) C(6,0,1) C(8,0,1) C(10,0,1) C(12,0,1) C(12,0,2) values: -3.1876 -3.0199 1.7749 2.4519 0.0000 0.0000 Phase name: B19' ======================================================================================================================================= X-ray scattering factors: Symbol fa fb fc --------------------------------------------------------------------------------------------------- Ni 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630 66.34210 1.03410 Ti 9.75950 7.35580 1.69910 1.90210 7.85080 0.50000 35.63380 116.10500 1.28070 Neutron scattering factors: Symbol isotope mass b resonant terms --------------------------------------------------------------------------------------------------- Ni Nat. Abund. 58.700 1.030 Ti Nat. Abund. 47.900 -0.337 Space Group: P 1 1 21/m The lattice is centrosymmetric primitive monoclinic The Laue symmetry is 2/m The lattice point group is 2/m Multiplicity of a general site is 4 The unique monoclinic axis is c The inversion center is located at 0,0,0 The equivalent positions are: ( 1) X, Y, Z ( 2) -X, -Y, 1/2+Z Atoms: name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23 --------------------------------------------------------------------------------------------------------------------------------------- Ni1 Ni XU 0.96718 0.81929 0.25000 1.000 m(z) 2 I 0.01075 Ti2 Ti XU 0.57864 0.28654 0.25000 1.000 m(z) 2 I 0.00658 Unit cell: a = 2.88530 b = 4.63530 c = 4.13680 alpha = 90.000 beta = 90.000 gamma = 96.821 volume = 54.935 Refine? False Spherical harmonics texture: Order:10 Refine? True SH omega: 0.0000 Refine? False SH chi: 0.0000 Refine? False SH phi: 0.0000 Refine? False Texture coefficients: names : C(2,0,-2) C(2,0,0) C(2,0,2) C(4,0,-4) C(4,0,-2) C(4,0,0) C(4,0,2) C(4,0,4) C(6,0,-6) C(6,0,-4) values: -0.4110 -2.3377 -2.3211 -0.9089 0.2399 2.4046 2.1383 1.6210 1.8319 0.3496 names : C(6,0,-2) C(6,0,0) C(6,0,2) C(6,0,4) C(6,0,6) C(8,0,-8) C(8,0,-6) C(8,0,-4) C(8,0,-2) C(8,0,0) values: -0.0296 -1.9407 -0.3270 -1.2914 -0.9244 -0.1800 -0.8314 -0.6268 1.0222 0.9875 names : C(8,0,2) C(8,0,4) C(8,0,6) C(8,0,8) C(10,0,-10) C(10,0,-8) C(10,0,-6) C(10,0,-4) C(10,0,-2) C(10,0,0) values: 1.8160 0.5266 0.1542 -1.6975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 names : C(10,0,2) C(10,0,4) C(10,0,6) C(10,0,8) C(10,0,10) values: 0.0000 0.0000 0.0000 0.0000 0.0000 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 ======================================================================================================================================= Phase fraction : 0.06183 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 14444.8 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.0005492 0 refine: True False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 ======================================================================================================================================= Phase fraction : 0.0476 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 13753.3 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.0002609 0 refine: True False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 ======================================================================================================================================= Phase fraction : 0.05378 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 16822.4 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -8.972e-05 0 refine: True False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 ======================================================================================================================================= Phase fraction : 0.05724 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 16745.7 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.0004267 0 refine: True False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 ======================================================================================================================================= Phase fraction : 0.05464 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 19491.3 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.00115 0 refine: True False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 ======================================================================================================================================= Phase fraction : 0.05346 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 13800.6 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.00191 0 refine: True False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 ======================================================================================================================================= Phase fraction : 0.04982 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 12208.2 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.002231 0 refine: True False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 ======================================================================================================================================= Phase fraction : 0.04597 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 13239.9 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.002362 0 refine: True False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 ======================================================================================================================================= Phase fraction : 0.04417 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 12849.8 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.002701 0 refine: True False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 ======================================================================================================================================= Phase fraction : 0.06637 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 12849.8 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.002891 0 refine: True False Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 ======================================================================================================================================= Phase fraction : 0.06556 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 22775.0 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 1.668e-05 -0.0003612 3.041e-05 6.374e-05 refine: True True True True Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 ======================================================================================================================================= Phase fraction : 0.05181 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 23312.9 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0001575 -0.0003048 -0.0001518 -2.861e-05 refine: True True True True Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 ======================================================================================================================================= Phase fraction : 0.04334 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 23285.8 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0005502 6.398e-05 -0.0002943 -0.0002759 refine: True True True True Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 ======================================================================================================================================= Phase fraction : 0.05073 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 25476.2 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0006785 -4.666e-05 -9.145e-05 -0.0005366 refine: True True True True Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 ======================================================================================================================================= Phase fraction : 0.05108 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 20908.7 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0003483 -6.345e-05 -0.0004969 0.0001948 refine: True True True True Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 ======================================================================================================================================= Phase fraction : 0.05155 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 20588.8 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0001578 -0.0002164 -0.0008214 0.0006683 refine: True True True True Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 ======================================================================================================================================= Phase fraction : 0.04879 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 20311.4 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0008132 -0.0003545 -0.0008455 9.326e-05 refine: True True True True Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 ======================================================================================================================================= Phase fraction : 0.03169 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 20154.2 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.001176 -0.0004312 -0.001897 -0.0008723 refine: True True True True Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 ======================================================================================================================================= Phase fraction : 0.03989 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 20442.5 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.001173 -0.0005309 -0.0009311 0.0002341 refine: True True True True Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 ======================================================================================================================================= Phase fraction : 0.05199 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 21588.5 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.0002053 -0.0005428 0.001031 0.0003142 refine: True True True True Layer Displacement: 0.000 Refine? False Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 histogram Id: 0 ======================================================================================================================================= Instrument type: Debye-Scherrer Histogram limits: 2.00 deg to 10.59 deg Sample Parameters: Goniometer omega = 0.00, chi = 90.00, phi = 0.00 name : Scale Absorption DisplaceX DisplaceY value : 1.0000 0.0000 0.0000 0.0000 refine: False False False False Instrument Parameters: name : Azimuth Lam Polariz. SH/L U V W X value : 0.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Z Zero value : 1.000000 0.000000 0.000000 refine: False False False Background function: chebyschev-1 Refine? 1 Coefficients: 121.385 0.325 5.801 Fixed background file: ; mult: 1.000 Refine? False Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 histogram Id: 1 ======================================================================================================================================= Instrument type: Debye-Scherrer Histogram limits: 2.00 deg to 10.59 deg Sample Parameters: Goniometer omega = 0.00, chi = 90.00, phi = 0.00 name : Scale Absorption DisplaceX DisplaceY value : 1.0000 0.0000 0.0000 0.0000 refine: False False False False Instrument Parameters: name : Azimuth Lam Polariz. SH/L U V W X value : 10.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Z Zero value : 1.000000 0.000000 0.000000 refine: False False False Background function: chebyschev-1 Refine? 1 Coefficients: 122.053 -0.867 2.184 Fixed background file: ; mult: 1.000 Refine? False Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 histogram Id: 2 ======================================================================================================================================= Instrument type: Debye-Scherrer Histogram limits: 2.00 deg to 10.59 deg Sample Parameters: Goniometer omega = 0.00, chi = 90.00, phi = 0.00 name : Scale Absorption DisplaceX DisplaceY value : 1.0000 0.0000 0.0000 0.0000 refine: False False False False Instrument Parameters: name : Azimuth Lam Polariz. SH/L U V W X value : 20.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Z Zero value : 1.000000 0.000000 0.000000 refine: False False False Background function: chebyschev-1 Refine? 1 Coefficients: 121.288 -0.204 0.745 Fixed background file: ; mult: 1.000 Refine? False Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 histogram Id: 3 ======================================================================================================================================= Instrument type: Debye-Scherrer Histogram limits: 2.00 deg to 10.59 deg Sample Parameters: Goniometer omega = 0.00, chi = 90.00, phi = 0.00 name : Scale Absorption DisplaceX DisplaceY value : 1.0000 0.0000 0.0000 0.0000 refine: False False False False Instrument Parameters: name : Azimuth Lam Polariz. SH/L U V W X value : 30.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Z Zero value : 1.000000 0.000000 0.000000 refine: False False False Background function: chebyschev-1 Refine? 1 Coefficients: 117.458 -4.257 0.684 Fixed background file: ; mult: 1.000 Refine? False Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 histogram Id: 4 ======================================================================================================================================= Instrument type: Debye-Scherrer Histogram limits: 2.00 deg to 10.59 deg Sample Parameters: Goniometer omega = 0.00, chi = 90.00, phi = 0.00 name : Scale Absorption DisplaceX DisplaceY value : 1.0000 0.0000 0.0000 0.0000 refine: False False False False Instrument Parameters: name : Azimuth Lam Polariz. SH/L U V W X value : 40.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Z Zero value : 1.000000 0.000000 0.000000 refine: False False False Background function: chebyschev-1 Refine? 1 Coefficients: 114.023 -5.656 2.151 Fixed background file: ; mult: 1.000 Refine? False Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 histogram Id: 5 ======================================================================================================================================= Instrument type: Debye-Scherrer Histogram limits: 2.00 deg to 10.59 deg Sample Parameters: Goniometer omega = 0.00, chi = 90.00, phi = 0.00 name : Scale Absorption DisplaceX DisplaceY value : 1.0000 0.0000 0.0000 0.0000 refine: False False False False Instrument Parameters: name : Azimuth Lam Polariz. SH/L U V W X value : 50.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Z Zero value : 1.000000 0.000000 0.000000 refine: False False False Background function: chebyschev-1 Refine? 1 Coefficients: 111.857 -6.654 4.183 Fixed background file: ; mult: 1.000 Refine? False Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 histogram Id: 6 ======================================================================================================================================= Instrument type: Debye-Scherrer Histogram limits: 2.00 deg to 10.59 deg Sample Parameters: Goniometer omega = 0.00, chi = 90.00, phi = 0.00 name : Scale Absorption DisplaceX DisplaceY value : 1.0000 0.0000 0.0000 0.0000 refine: False False False False Instrument Parameters: name : Azimuth Lam Polariz. SH/L U V W X value : 60.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Z Zero value : 1.000000 0.000000 0.000000 refine: False False False Background function: chebyschev-1 Refine? 1 Coefficients: 109.252 -8.052 3.291 Fixed background file: ; mult: 1.000 Refine? False Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 histogram Id: 7 ======================================================================================================================================= Instrument type: Debye-Scherrer Histogram limits: 2.00 deg to 10.59 deg Sample Parameters: Goniometer omega = 0.00, chi = 90.00, phi = 0.00 name : Scale Absorption DisplaceX DisplaceY value : 1.0000 0.0000 0.0000 0.0000 refine: False False False False Instrument Parameters: name : Azimuth Lam Polariz. SH/L U V W X value : 70.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Z Zero value : 1.000000 0.000000 0.000000 refine: False False False Background function: chebyschev-1 Refine? 1 Coefficients: 108.973 -4.780 -1.920 Fixed background file: ; mult: 1.000 Refine? False Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 histogram Id: 8 ======================================================================================================================================= Instrument type: Debye-Scherrer Histogram limits: 2.00 deg to 10.59 deg Sample Parameters: Goniometer omega = 0.00, chi = 90.00, phi = 0.00 name : Scale Absorption DisplaceX DisplaceY value : 1.0000 0.0000 0.0000 0.0000 refine: False False False False Instrument Parameters: name : Azimuth Lam Polariz. SH/L U V W X value : 80.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Z Zero value : 1.000000 0.000000 0.000000 refine: False False False Background function: chebyschev-1 Refine? 1 Coefficients: 103.750 -7.169 -8.691 Fixed background file: ; mult: 1.000 Refine? False Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 histogram Id: 9 ======================================================================================================================================= Instrument type: Debye-Scherrer Histogram limits: 2.00 deg to 10.59 deg Sample Parameters: Goniometer omega = 0.00, chi = 90.00, phi = 0.00 name : Scale Absorption DisplaceX DisplaceY value : 1.0000 0.0000 0.0000 0.0000 refine: False False False False Instrument Parameters: name : Azimuth Lam Polariz. SH/L U V W X value : 90.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Z Zero value : 1.000000 0.000000 0.000000 refine: False False False Background function: chebyschev-1 Refine? 1 Coefficients: 100.398 -10.466 -8.668 Fixed background file: ; mult: 1.000 Refine? False Refinement results: --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 7 No. of observations: 15000 No. of parameters: 169 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 31.824s, 7.956s/cycle, for 4 cycles wR = 7.96%, chi**2 = 14802.8, GOF = 1.00 Phases: Result for phase: B2 ======================================================================================================================================= Atoms: name x y z frac Uiso U11 U22 U33 U12 U13 U23 --------------------------------------------------------------------------------------------------------------------------------------- Ni1 Ni: values: 0.00000 0.00000 0.00000 1.000 0.03542 sig : 0.00141 Ti2 Ti: values: 0.50000 0.50000 0.50000 1.000 0.01292 sig : 0.00120 Density: 6.4909 g/cm**3 Spherical harmonics texture: Order: 12 names : omega chi phi values: 0.000 0.000 0.000 esds : Texture coefficients: names : C(4,0,1) C(6,0,1) C(8,0,1) C(10,0,1) C(12,0,1) C(12,0,2) values: -3.199 -3.404 1.650 2.109 -0.526 0.848 esds : 0.034 0.035 0.036 0.098 0.065 0.085 Texture index J = 3.440(37) Result for phase: B19' ======================================================================================================================================= Atoms: name x y z frac Uiso U11 U22 U33 U12 U13 U23 --------------------------------------------------------------------------------------------------------------------------------------- Ni1 Ni: values: 0.96901 0.81931 0.25000 1.000 0.00842 sig : 0.00058 0.00022 0.00054 Ti2 Ti: values: 0.58029 0.28592 0.25000 1.000 0.00623 sig : 0.00063 0.00034 0.00069 Density: 6.4445 g/cm**3 Spherical harmonics texture: Order: 10 names : omega chi phi values: 0.000 0.000 0.000 esds : Texture coefficients: names : C(2,0,-2) C(2,0,0) C(2,0,2) C(4,0,-4) C(4,0,-2) C(4,0,0) C(4,0,2) C(4,0,4) C(6,0,-6) C(6,0,-4) values: -0.402 -2.279 -2.310 -1.024 0.179 2.505 2.019 1.563 1.877 0.529 esds : 0.013 0.015 0.026 0.036 0.026 0.020 0.051 0.030 0.067 0.048 names : C(6,0,-2) C(6,0,0) C(6,0,2) C(6,0,4) C(6,0,6) C(8,0,-8) C(8,0,-6) C(8,0,-4) C(8,0,-2) C(8,0,0) values: -0.082 -1.964 -0.479 -1.283 -0.845 -0.183 -0.846 -0.773 0.927 1.574 esds : 0.036 0.023 0.063 0.034 0.069 0.060 0.074 0.077 0.071 0.032 names : C(8,0,2) C(8,0,4) C(8,0,6) C(8,0,8) C(10,0,-10) C(10,0,-8) C(10,0,-6) C(10,0,-4) C(10,0,-2) C(10,0,0) values: 1.417 0.638 0.201 -1.887 0.466 0.164 0.837 1.420 0.558 -0.910 esds : 0.090 0.063 0.079 0.077 0.138 0.056 0.127 0.119 0.095 0.029 names : C(10,0,2) C(10,0,4) C(10,0,6) C(10,0,8) C(10,0,10) values: -1.659 -0.761 -0.722 -0.596 -0.524 esds : 0.136 0.070 0.131 0.071 0.102 Texture index J = 6.507(62) Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 ======================================================================================================================================= Final refinement RF, RF^2 = 7.28%, 8.25% on 9 reflections Durbin-Watson statistic = 0.255 Bragg intensity sum = 1.92e+04 Phase fraction : 0.057097, sig 0.00063205 Weight fraction : 0.30561, sig 0.00338 Mustrain model: isotropic equatorial: 14179.3, sig: 208.7 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : 0.0005425 0 sig : 9.11e-06 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 ======================================================================================================================================= Final refinement RF, RF^2 = 4.85%, 7.09% on 9 reflections Durbin-Watson statistic = 0.125 Bragg intensity sum = 1.11e+04 Phase fraction : 0.04991, sig 0.00069969 Weight fraction : 0.32788, sig 0.00460 Mustrain model: isotropic equatorial: 13755.6, sig: 289.2 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : 0.0002611 0 sig : 1.216e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 ======================================================================================================================================= Final refinement RF, RF^2 = 5.99%, 8.08% on 9 reflections Durbin-Watson statistic = 0.050 Bragg intensity sum = 6.51e+03 Phase fraction : 0.065028, sig 0.0019021 Weight fraction : 0.42480, sig 0.01243 Mustrain model: isotropic equatorial: 18072.1, sig: 649.5 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : -4.972e-05 0 sig : 2.441e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 ======================================================================================================================================= Final refinement RF, RF^2 = 6.97%, 10.54% on 9 reflections Durbin-Watson statistic = 0.051 Bragg intensity sum = 6.72e+03 Phase fraction : 0.055424, sig 0.0015704 Weight fraction : 0.35969, sig 0.01019 Mustrain model: isotropic equatorial: 17378.5, sig: 628.6 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : -0.0004546 0 sig : 2.376e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 ======================================================================================================================================= Final refinement RF, RF^2 = 2.86%, 4.06% on 9 reflections Durbin-Watson statistic = 0.126 Bragg intensity sum = 1.06e+04 Phase fraction : 0.060502, sig 0.001342 Weight fraction : 0.36836, sig 0.00817 Mustrain model: isotropic equatorial: 18192.6, sig: 465.4 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : -0.001116 0 sig : 1.775e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 ======================================================================================================================================= Final refinement RF, RF^2 = 4.05%, 4.95% on 9 reflections Durbin-Watson statistic = 0.100 Bragg intensity sum = 1.34e+04 Phase fraction : 0.053625, sig 0.00066781 Weight fraction : 0.35361, sig 0.00440 Mustrain model: isotropic equatorial: 14279.1, sig: 271.4 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : -0.001913 0 sig : 1.121e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 ======================================================================================================================================= Final refinement RF, RF^2 = 7.13%, 8.46% on 9 reflections Durbin-Watson statistic = 0.075 Bragg intensity sum = 1.14e+04 Phase fraction : 0.043266, sig 0.0006113 Weight fraction : 0.31370, sig 0.00443 Mustrain model: isotropic equatorial: 12229.0, sig: 242.1 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : -0.002238 0 sig : 1.029e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 ======================================================================================================================================= Final refinement RF, RF^2 = 14.26%, 22.29% on 9 reflections Durbin-Watson statistic = 0.095 Bragg intensity sum = 8.79e+03 Phase fraction : 0.055538, sig 0.0011673 Weight fraction : 0.45134, sig 0.00949 Mustrain model: isotropic equatorial: 12884.2, sig: 300.4 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : -0.00235 0 sig : 1.238e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 ======================================================================================================================================= Final refinement RF, RF^2 = 13.94%, 25.43% on 9 reflections Durbin-Watson statistic = 0.122 Bragg intensity sum = 6.64e+03 Phase fraction : 0.052074, sig 0.0014434 Weight fraction : 0.39622, sig 0.01098 Mustrain model: isotropic equatorial: 13206.4, sig: 380.2 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : -0.002691 0 sig : 1.529e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 ======================================================================================================================================= Final refinement RF, RF^2 = 3.46%, 6.80% on 9 reflections Durbin-Watson statistic = 0.150 Bragg intensity sum = 7.68e+03 Phase fraction : 0.046479, sig 0.0015113 Weight fraction : 0.31498, sig 0.01024 Mustrain model: isotropic equatorial: 12504.6, sig: 345.2 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : -0.002902 0 sig : 1.351e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 ======================================================================================================================================= Final refinement RF, RF^2 = 11.99%, 47.47% on 74 reflections Durbin-Watson statistic = 0.255 Bragg intensity sum = 3.83e+04 Phase fraction : 0.064867, sig 0.00059784 Weight fraction : 0.69439, sig 0.00640 Mustrain model: isotropic equatorial: 23064.6, sig: 272.8 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : 0.0001873 -0.0009977 4.585e-05 0.0004763 sig : 7.468e-05 8.088e-05 9.309e-06 7.909e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 ======================================================================================================================================= Final refinement RF, RF^2 = 11.58%, 16.08% on 74 reflections Durbin-Watson statistic = 0.125 Bragg intensity sum = 2.67e+04 Phase fraction : 0.051155, sig 0.00051637 Weight fraction : 0.67212, sig 0.00678 Mustrain model: isotropic equatorial: 23364.7, sig: 364.2 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : -0.0002163 -0.0002575 -0.0001542 -3.22e-05 sig : 8.754e-05 0.0001118 1.328e-05 8.937e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 ======================================================================================================================================= Final refinement RF, RF^2 = 13.29%, 18.64% on 74 reflections Durbin-Watson statistic = 0.050 Bragg intensity sum = 1.83e+04 Phase fraction : 0.044025, sig 0.00073505 Weight fraction : 0.57520, sig 0.00960 Mustrain model: isotropic equatorial: 23521.5, sig: 584.6 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : -0.0006388 7.699e-06 -0.0002531 -0.0004265 sig : 8.002e-05 7.424e-05 3.581e-05 6.009e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 ======================================================================================================================================= Final refinement RF, RF^2 = 10.83%, 35.27% on 74 reflections Durbin-Watson statistic = 0.051 Bragg intensity sum = 2.07e+04 Phase fraction : 0.049331, sig 0.00076312 Weight fraction : 0.64031, sig 0.00991 Mustrain model: isotropic equatorial: 23990.2, sig: 519.8 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : -0.0006022 -2.063e-05 -0.0001229 -0.000385 sig : 7.72e-05 5.504e-05 5.752e-05 6.689e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 ======================================================================================================================================= Final refinement RF, RF^2 = 6.21%, 7.59% on 74 reflections Durbin-Watson statistic = 0.126 Bragg intensity sum = 2.72e+04 Phase fraction : 0.051872, sig 0.00061979 Weight fraction : 0.63164, sig 0.00755 Mustrain model: isotropic equatorial: 21030.3, sig: 357.3 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : -0.0002152 -9.292e-05 -0.0004872 0.0002642 sig : 8.173e-05 3.252e-05 4.444e-05 7.187e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 ======================================================================================================================================= Final refinement RF, RF^2 = 7.99%, 18.26% on 74 reflections Durbin-Watson statistic = 0.100 Bragg intensity sum = 2.95e+04 Phase fraction : 0.049013, sig 0.0005333 Weight fraction : 0.64639, sig 0.00703 Mustrain model: isotropic equatorial: 20661.8, sig: 303.3 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : -0.0001417 -0.000234 -0.0007861 0.0007096 sig : 8.82e-05 1.449e-05 4.149e-05 6.556e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 ======================================================================================================================================= Final refinement RF, RF^2 = 12.53%, 43.07% on 74 reflections Durbin-Watson statistic = 0.075 Bragg intensity sum = 2.82e+04 Phase fraction : 0.047327, sig 0.00048662 Weight fraction : 0.68630, sig 0.00706 Mustrain model: isotropic equatorial: 20550.9, sig: 304.8 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : -0.0009978 -0.0003691 -0.0007129 3.113e-05 sig : 0.0001079 9.121e-06 5.079e-05 7.753e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 ======================================================================================================================================= Final refinement RF, RF^2 = 20.02%, 40.69% on 74 reflections Durbin-Watson statistic = 0.095 Bragg intensity sum = 1.93e+04 Phase fraction : 0.033757, sig 0.00043806 Weight fraction : 0.54866, sig 0.00712 Mustrain model: isotropic equatorial: 20667.0, sig: 386.8 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : -0.001323 -0.0004398 -0.001863 -0.001003 sig : 0.0001633 8.569e-06 7.678e-05 9.926e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 ======================================================================================================================================= Final refinement RF, RF^2 = 26.13%, 58.90% on 74 reflections Durbin-Watson statistic = 0.122 Bragg intensity sum = 2.32e+04 Phase fraction : 0.039676, sig 0.00049279 Weight fraction : 0.60378, sig 0.00750 Mustrain model: isotropic equatorial: 20563.3, sig: 291.2 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : 0.001101 -0.0005392 -0.0005926 0.0002219 sig : 0.0001293 6.491e-06 0.0001032 5.659e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 ======================================================================================================================================= Final refinement RF, RF^2 = 18.07%, 62.98% on 74 reflections Durbin-Watson statistic = 0.150 Bragg intensity sum = 3.04e+04 Phase fraction : 0.050541, sig 0.00070196 Weight fraction : 0.68502, sig 0.00951 Mustrain model: isotropic equatorial: 21817.7, sig: 265.4 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : 0.0008145 -0.0005624 0.0001673 0.0003767 sig : 0.0001087 6.376e-06 0.0001095 4.371e-05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 histogram Id: 0 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 7.74% on 1500 observations in this histogram Other residuals: R = 5.23%, R-bkg = 7.45%, wR-bkg = 7.74% wRmin = 7.32% Instrument type: Debye-Scherrer Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev-1 value : 121.3 -0.4379 6.124 sig : 0.3902 0.554 0.5407 Background sums: empirical 1.79e+05, Debye 0, peaks 0, Total 1.79e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 histogram Id: 1 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 5.52% on 1500 observations in this histogram Other residuals: R = 3.78%, R-bkg = 5.34%, wR-bkg = 5.52% wRmin = 7.78% Instrument type: Debye-Scherrer Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev-1 value : 121.7 -1.124 2.311 sig : 0.3721 0.53 0.5186 Background sums: empirical 1.81e+05, Debye 0, peaks 0, Total 1.81e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 histogram Id: 2 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 6.66% on 1500 observations in this histogram Other residuals: R = 4.53%, R-bkg = 7.47%, wR-bkg = 6.66% wRmin = 8.18% Instrument type: Debye-Scherrer Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev-1 value : 120.5 -0.6217 1.168 sig : 0.3884 0.5236 0.5354 Background sums: empirical 1.8e+05, Debye 0, peaks 0, Total 1.8e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 histogram Id: 3 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 7.15% on 1500 observations in this histogram Other residuals: R = 5.01%, R-bkg = 8.04%, wR-bkg = 7.15% wRmin = 8.18% Instrument type: Debye-Scherrer Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev-1 value : 117.4 -4.584 0.5242 sig : 0.3917 0.5236 0.5449 Background sums: empirical 1.76e+05, Debye 0, peaks 0, Total 1.76e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 histogram Id: 4 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 6.54% on 1500 observations in this histogram Other residuals: R = 4.72%, R-bkg = 6.46%, wR-bkg = 6.54% wRmin = 8.00% Instrument type: Debye-Scherrer Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev-1 value : 113.1 -6.026 3.098 sig : 0.3813 0.5246 0.533 Background sums: empirical 1.68e+05, Debye 0, peaks 0, Total 1.68e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 histogram Id: 5 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 7.04% on 1500 observations in this histogram Other residuals: R = 5.16%, R-bkg = 6.48%, wR-bkg = 7.04% wRmin = 7.87% Instrument type: Debye-Scherrer Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev-1 value : 112.1 -6.761 3.283 sig : 0.3812 0.5254 0.5235 Background sums: empirical 1.67e+05, Debye 0, peaks 0, Total 1.67e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 histogram Id: 6 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 9.29% on 1500 observations in this histogram Other residuals: R = 6.39%, R-bkg = 9.35%, wR-bkg = 9.29% wRmin = 8.01% Instrument type: Debye-Scherrer Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev-1 value : 109.6 -8.476 2.447 sig : 0.3796 0.5249 0.507 Background sums: empirical 1.63e+05, Debye 0, peaks 0, Total 1.63e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 histogram Id: 7 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 8.84% on 1500 observations in this histogram Other residuals: R = 5.89%, R-bkg = 8.33%, wR-bkg = 8.84% wRmin = 8.41% Instrument type: Debye-Scherrer Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev-1 value : 107.7 -5.438 -0.8601 sig : 0.3683 0.5022 0.4967 Background sums: empirical 1.62e+05, Debye 0, peaks 0, Total 1.62e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 histogram Id: 8 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 9.31% on 1500 observations in this histogram Other residuals: R = 6.58%, R-bkg = 9.26%, wR-bkg = 9.31% wRmin = 8.40% Instrument type: Debye-Scherrer Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev-1 value : 103.3 -7.87 -8.193 sig : 0.3534 0.4909 0.4921 Background sums: empirical 1.59e+05, Debye 0, peaks 0, Total 1.59e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 histogram Id: 9 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 10.59% on 1500 observations in this histogram Other residuals: R = 6.93%, R-bkg = 10.26%, wR-bkg = 10.59% wRmin = 8.18% Instrument type: Debye-Scherrer Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev-1 value : 100.7 -10.55 -9.245 sig : 0.3692 0.5179 0.519 Background sums: empirical 1.56e+05, Debye 0, peaks 0, Total 1.56e+05