******************************************************************************** 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 0.00000 0.00000 0.00000 1.000 m3m 1 I 0.00500 Ti2 Ti 0.50000 0.50000 0.50000 1.000 m3m 1 I 0.00500 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: -3.1639 -3.0383 1.6566 1.7817 -0.8839 0.3225 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 0.97000 0.82090 0.25000 1.000 m(z) 2 I 0.00500 Ti2 Ti 0.57870 0.28410 0.25000 1.000 m(z) 2 I 0.00500 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: -0.3626 -2.2687 -2.2855 -1.2253 0.2033 2.6297 1.5321 1.7048 2.0281 0.4279 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: 0.1505 -2.0681 0.3776 -1.1330 -1.3823 -0.1893 -0.6966 -0.6785 0.9154 1.6423 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: 1.6843 0.5576 0.1071 -1.9969 1.0437 -0.1330 0.5685 1.3883 0.4885 -0.9806 names : C(10,0,2) C(10,0,4) C(10,0,6) C(10,0,8) C(10,0,10) values: -0.8148 -0.3756 -0.8263 -0.6087 -0.7706 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 ======================================================================================================================================= Phase fraction : 0.04878 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 15668.1 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.000505 0 refine: False False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 ======================================================================================================================================= Phase fraction : 0.03954 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 13722.2 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.0002432 0 refine: False False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 ======================================================================================================================================= Phase fraction : 0.04337 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 16606.5 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -8.889e-05 0 refine: False False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 ======================================================================================================================================= Phase fraction : 0.03953 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 16095.2 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.0004947 0 refine: False False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 ======================================================================================================================================= Phase fraction : 0.04324 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 17749.7 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.001138 0 refine: False False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 ======================================================================================================================================= Phase fraction : 0.04437 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 14342.1 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.001926 0 refine: False False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 ======================================================================================================================================= Phase fraction : 0.03708 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 12292.1 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.002249 0 refine: False False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 ======================================================================================================================================= Phase fraction : 0.03661 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 11686.9 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.002396 0 refine: False False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 ======================================================================================================================================= Phase fraction : 0.03646 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 14311.8 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.002672 0 refine: False False Layer Displacement: 0.000 Refine? False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 ======================================================================================================================================= Phase fraction : 0.03826 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 14805.6 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.002927 0 refine: False False Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 ======================================================================================================================================= Phase fraction : 0.0608 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 24920.2 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.0004887 0.001926 5.613e-05 -0.002654 refine: False False False False Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 ======================================================================================================================================= Phase fraction : 0.05194 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 26604.5 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0006337 0.0006025 -0.000149 -0.0003593 refine: False False False False Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 ======================================================================================================================================= Phase fraction : 0.04635 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 26365.4 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0008264 0.0001352 -0.0002194 4.732e-06 refine: False False False False Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 ======================================================================================================================================= Phase fraction : 0.04986 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 23003.6 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0006812 0.0001395 -0.0002452 -0.0003774 refine: False False False False Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 ======================================================================================================================================= Phase fraction : 0.04971 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 20736.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0004554 -8.851e-05 -0.0004955 -4.565e-05 refine: False False False False Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 ======================================================================================================================================= Phase fraction : 0.04532 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 19381.3 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0003746 -0.0001955 -0.0007865 0.0004497 refine: False False False False Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 ======================================================================================================================================= Phase fraction : 0.04291 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 19075.9 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0001701 -0.00036 -0.0008693 0.0007132 refine: False False False False Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 ======================================================================================================================================= Phase fraction : 0.03348 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 21877.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -4.638e-06 -0.0004534 -0.002504 -0.0005178 refine: False False False False Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 ======================================================================================================================================= Phase fraction : 0.03953 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 22860.7 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.0006264 -0.0006896 0.001963 0.000524 refine: False False False False Layer Displacement: 0.000 Refine? False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 ======================================================================================================================================= Phase fraction : 0.05037 Refine? True Extinction coeff: 0.0000 Refine? False Spherical harmonics preferred orientation: Order: 0 Refine? False names : values: Penalty hkl list: [] tolerance: 0.10 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 22919.3 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.0006631 -0.0006876 0.001929 0.001055 refine: False False False False 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? False Coefficients: 119.822 -3.708 2.852 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? False Coefficients: 118.563 -5.460 3.595 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? False Coefficients: 117.479 -5.135 4.320 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? False Coefficients: 114.942 -6.422 2.050 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? False Coefficients: 112.935 -6.450 0.656 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? False Coefficients: 111.754 -7.534 1.099 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? False Coefficients: 110.676 -9.595 1.210 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? False Coefficients: 106.884 -8.565 -1.899 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? False Coefficients: 100.204 -11.487 -8.405 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? False Coefficients: 96.608 -11.696 -9.735 Fixed background file: ; mult: 1.000 Refine? False Refinement results: --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 5 No. of observations: 15000 No. of parameters: 61 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 16.736s, 16.736s/cycle, for 1 cycles wR = 9.09%, chi**2 = 19299.7, GOF = 1.14 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 0.00500 sig : Ti2 Ti: values: 0.50000 0.50000 0.50000 1.000 0.00500 sig : 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: -3.171 -2.994 1.680 1.653 -0.873 0.132 esds : 0.042 0.034 0.040 0.092 0.065 0.090 Texture index J = 3.134(37) Result for phase: B19' ======================================================================================================================================= Atoms: name x y z frac Uiso U11 U22 U33 U12 U13 U23 --------------------------------------------------------------------------------------------------------------------------------------- Ni1 Ni: values: 0.97000 0.82090 0.25000 1.000 0.00500 sig : Ti2 Ti: values: 0.57870 0.28410 0.25000 1.000 0.00500 sig : 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: -0.366 -2.267 -2.295 -1.219 0.204 2.632 1.533 1.712 2.033 0.433 esds : 0.013 0.016 0.020 0.036 0.028 0.022 0.048 0.033 0.074 0.049 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: 0.161 -2.071 0.383 -1.140 -1.395 -0.186 -0.697 -0.691 0.923 1.641 esds : 0.035 0.025 0.056 0.035 0.072 0.057 0.076 0.067 0.075 0.035 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: 1.707 0.552 0.110 -2.006 1.030 -0.135 0.589 1.393 0.499 -0.981 esds : 0.093 0.064 0.083 0.071 0.131 0.054 0.137 0.108 0.098 0.033 names : C(10,0,2) C(10,0,4) C(10,0,6) C(10,0,8) C(10,0,10) values: -0.782 -0.341 -0.850 -0.627 -0.778 esds : 0.134 0.072 0.130 0.067 0.112 Texture index J = 6.588(61) Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 ======================================================================================================================================= Final refinement RF, RF^2 = 10.04%, 15.60% on 9 reflections Durbin-Watson statistic = 0.208 Bragg intensity sum = 2.02e+04 Phase fraction : 0.049293, sig 0.0005111 Weight fraction : 0.28817, sig 0.00299 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 ======================================================================================================================================= Final refinement RF, RF^2 = 6.23%, 10.52% on 9 reflections Durbin-Watson statistic = 0.099 Bragg intensity sum = 1.18e+04 Phase fraction : 0.039195, sig 0.00046173 Weight fraction : 0.27379, sig 0.00323 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 ======================================================================================================================================= Final refinement RF, RF^2 = 3.30%, 3.10% on 9 reflections Durbin-Watson statistic = 0.040 Bragg intensity sum = 6.88e+03 Phase fraction : 0.042601, sig 0.0008868 Weight fraction : 0.31434, sig 0.00654 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 ======================================================================================================================================= Final refinement RF, RF^2 = 4.30%, 15.70% on 9 reflections Durbin-Watson statistic = 0.045 Bragg intensity sum = 7.04e+03 Phase fraction : 0.040908, sig 0.00085581 Weight fraction : 0.29080, sig 0.00608 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 ======================================================================================================================================= Final refinement RF, RF^2 = 6.70%, 9.25% on 9 reflections Durbin-Watson statistic = 0.105 Bragg intensity sum = 1.09e+04 Phase fraction : 0.042697, sig 0.00070282 Weight fraction : 0.29978, sig 0.00493 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 ======================================================================================================================================= Final refinement RF, RF^2 = 12.44%, 17.08% on 9 reflections Durbin-Watson statistic = 0.079 Bragg intensity sum = 1.43e+04 Phase fraction : 0.044871, sig 0.00048009 Weight fraction : 0.33063, sig 0.00354 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 ======================================================================================================================================= Final refinement RF, RF^2 = 16.09%, 20.65% on 9 reflections Durbin-Watson statistic = 0.065 Bragg intensity sum = 1.2e+04 Phase fraction : 0.038387, sig 0.00054406 Weight fraction : 0.30800, sig 0.00437 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 ======================================================================================================================================= Final refinement RF, RF^2 = 22.37%, 35.56% on 9 reflections Durbin-Watson statistic = 0.086 Bragg intensity sum = 8.75e+03 Phase fraction : 0.036205, sig 0.00063275 Weight fraction : 0.34974, sig 0.00611 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 ======================================================================================================================================= Final refinement RF, RF^2 = 11.71%, 21.50% on 9 reflections Durbin-Watson statistic = 0.082 Bragg intensity sum = 7.52e+03 Phase fraction : 0.036551, sig 0.00070079 Weight fraction : 0.31530, sig 0.00605 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 ======================================================================================================================================= Final refinement RF, RF^2 = 5.87%, 11.22% on 9 reflections Durbin-Watson statistic = 0.104 Bragg intensity sum = 8.49e+03 Phase fraction : 0.040145, sig 0.0011988 Weight fraction : 0.28383, sig 0.00848 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 ======================================================================================================================================= Final refinement RF, RF^2 = 32.05%, 94.35% on 74 reflections Durbin-Watson statistic = 0.208 Bragg intensity sum = 3.8e+04 Phase fraction : 0.060881, sig 0.00044687 Weight fraction : 0.71183, sig 0.00522 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 ======================================================================================================================================= Final refinement RF, RF^2 = 8.15%, 14.35% on 74 reflections Durbin-Watson statistic = 0.099 Bragg intensity sum = 2.85e+04 Phase fraction : 0.051981, sig 0.00040392 Weight fraction : 0.72621, sig 0.00564 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 ======================================================================================================================================= Final refinement RF, RF^2 = 11.42%, 21.18% on 74 reflections Durbin-Watson statistic = 0.040 Bragg intensity sum = 2.02e+04 Phase fraction : 0.046463, sig 0.00054834 Weight fraction : 0.68566, sig 0.00809 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 ======================================================================================================================================= Final refinement RF, RF^2 = 13.17%, 61.42% on 74 reflections Durbin-Watson statistic = 0.045 Bragg intensity sum = 2.14e+04 Phase fraction : 0.049883, sig 0.00052342 Weight fraction : 0.70920, sig 0.00744 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 ======================================================================================================================================= Final refinement RF, RF^2 = 6.46%, 8.70% on 74 reflections Durbin-Watson statistic = 0.105 Bragg intensity sum = 2.7e+04 Phase fraction : 0.049866, sig 0.00043724 Weight fraction : 0.70022, sig 0.00614 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 ======================================================================================================================================= Final refinement RF, RF^2 = 10.62%, 25.20% on 74 reflections Durbin-Watson statistic = 0.079 Bragg intensity sum = 2.89e+04 Phase fraction : 0.045421, sig 0.00038714 Weight fraction : 0.66937, sig 0.00571 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 ======================================================================================================================================= Final refinement RF, RF^2 = 14.76%, 42.35% on 74 reflections Durbin-Watson statistic = 0.065 Bragg intensity sum = 2.72e+04 Phase fraction : 0.043122, sig 0.00036137 Weight fraction : 0.69200, sig 0.00580 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 ======================================================================================================================================= Final refinement RF, RF^2 = 16.38%, 35.84% on 74 reflections Durbin-Watson statistic = 0.086 Bragg intensity sum = 2.01e+04 Phase fraction : 0.033657, sig 0.00035953 Weight fraction : 0.65026, sig 0.00695 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 ======================================================================================================================================= Final refinement RF, RF^2 = 15.80%, 36.84% on 74 reflections Durbin-Watson statistic = 0.082 Bragg intensity sum = 2.43e+04 Phase fraction : 0.039686, sig 0.00037986 Weight fraction : 0.68470, sig 0.00655 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 ======================================================================================================================================= Final refinement RF, RF^2 = 18.78%, 64.47% on 74 reflections Durbin-Watson statistic = 0.104 Bragg intensity sum = 3.25e+04 Phase fraction : 0.050647, sig 0.00050993 Weight fraction : 0.71617, sig 0.00721 Spherical harmonics preferred orientation: Order: 0 names : values: sig : Texture index J = 1.000(0) Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 histogram Id: 0 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 8.26% on 1500 observations in this histogram Other residuals: R = 5.85%, R-bkg = 7.85%, wR-bkg = 8.26% 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 sums: empirical 1.78e+05, Debye 0, peaks 0, Total 1.78e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 histogram Id: 1 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 6.01% on 1500 observations in this histogram Other residuals: R = 4.22%, R-bkg = 5.64%, wR-bkg = 6.01% 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 sums: empirical 1.76e+05, Debye 0, peaks 0, Total 1.76e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 histogram Id: 2 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 7.46% on 1500 observations in this histogram Other residuals: R = 5.07%, R-bkg = 7.84%, wR-bkg = 7.46% 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 sums: empirical 1.74e+05, Debye 0, peaks 0, Total 1.74e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 histogram Id: 3 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 7.94% on 1500 observations in this histogram Other residuals: R = 5.26%, R-bkg = 8.18%, wR-bkg = 7.94% 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 sums: empirical 1.71e+05, Debye 0, peaks 0, Total 1.71e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 histogram Id: 4 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 7.33% on 1500 observations in this histogram Other residuals: R = 5.11%, R-bkg = 7.43%, wR-bkg = 7.33% 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 sums: empirical 1.69e+05, Debye 0, peaks 0, Total 1.69e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 histogram Id: 5 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 8.72% on 1500 observations in this histogram Other residuals: R = 6.22%, R-bkg = 8.12%, wR-bkg = 8.72% 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 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 = 10.87% on 1500 observations in this histogram Other residuals: R = 7.42%, R-bkg = 10.96%, wR-bkg = 10.87% 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 sums: empirical 1.65e+05, Debye 0, peaks 0, Total 1.65e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 histogram Id: 7 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 9.89% on 1500 observations in this histogram Other residuals: R = 6.65%, R-bkg = 10.30%, wR-bkg = 9.89% 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 sums: empirical 1.61e+05, Debye 0, peaks 0, Total 1.61e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 histogram Id: 8 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 10.82% on 1500 observations in this histogram Other residuals: R = 7.52%, R-bkg = 11.51%, wR-bkg = 10.82% 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 sums: empirical 1.54e+05, Debye 0, peaks 0, Total 1.54e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 histogram Id: 9 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 12.32% on 1500 observations in this histogram Other residuals: R = 8.70%, R-bkg = 12.71%, wR-bkg = 12.32% 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 sums: empirical 1.5e+05, Debye 0, peaks 0, Total 1.5e+05