******************************************************************************** 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 0.25000 0.25000 0.00000 1.000mm2(xy) 12 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:8 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) values: 0.0000 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 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:6 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: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 names : C(6,0,-2) C(6,0,0) C(6,0,2) C(6,0,4) C(6,0,6) 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 : 1e-05 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0 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 : 1e-05 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0 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 : 3.628e-05 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0 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 : 0.0001413 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0 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 : 0.0001277 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0 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 : 1e-05 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0 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 : 1e-05 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0 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 : 1e-05 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0 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 : 1e-05 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0 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 : 1e-05 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0 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 : 0.01366 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0 0 0 0 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 : 0.0115 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0 0 0 0 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 : 0.00965 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0 0 0 0 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 : 0.01085 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0 0 0 0 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 : 0.01412 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0 0 0 0 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 : 0.01838 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0 0 0 0 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 : 0.01527 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0 0 0 0 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 : 0.00708 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0 0 0 0 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 : 0.002965 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0 0 0 0 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 : 0.002566 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: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0 0 0 0 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? 1 Coefficients: 137.975 3.449 -10.154 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: 134.788 0.394 -10.928 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: 131.922 1.030 -11.937 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: 129.635 -0.783 -14.961 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: 127.567 -3.916 -14.626 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: 126.434 -8.109 -9.924 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: 124.600 -9.990 -6.927 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: 120.814 -5.966 -9.459 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: 117.309 -7.150 -17.937 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: 116.263 -9.104 -19.148 Fixed background file: ; mult: 1.000 Refine? False Refinement results: --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 10 No. of observations: 15000 No. of parameters: 68 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 20.716s, 5.179s/cycle, for 4 cycles wR = 31.94%, chi**2 = 238268, GOF = 3.99 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: 0.25000 0.25000 0.00000 1.000 0.00500 sig : Density: 38.5742 g/cm**3 Spherical harmonics texture: Order: 8 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) values: -7.986 21.831 -0.864 esds : 3.394 6.719 3.082 Texture index J = 44.792(23359) 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: 6 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: -0.077 -2.151 -0.769 -0.878 0.146 2.224 0.483 1.508 1.958 0.869 esds : 0.052 0.066 0.066 0.125 0.122 0.086 0.157 0.130 0.331 0.161 names : C(6,0,-2) C(6,0,0) C(6,0,2) C(6,0,4) C(6,0,6) values: -0.648 -1.595 -0.387 -1.204 -0.481 esds : 0.147 0.088 0.167 0.139 0.304 Texture index J = 3.682(143) Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 ======================================================================================================================================= Final refinement RF, RF^2 = 78.98%, 97.50% on 9 reflections Durbin-Watson statistic = 0.057 Bragg intensity sum = -105 Phase fraction : 1e-05, sig 7.0534e-05 Weight fraction : 0.00115, sig 0.00814 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 ======================================================================================================================================= Final refinement RF, RF^2 = 84.99%, 97.84% on 9 reflections Durbin-Watson statistic = 0.061 Bragg intensity sum = -35.4 Phase fraction : 1e-05, sig 8.9331e-05 Weight fraction : 0.00165, sig 0.01477 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 ======================================================================================================================================= Final refinement RF, RF^2 = 91.79%, 98.86% on 9 reflections Durbin-Watson statistic = 0.082 Bragg intensity sum = -44.9 Phase fraction : 0.0013687, sig 0.00039426 Weight fraction : 0.27105, sig 0.07808 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 ======================================================================================================================================= Final refinement RF, RF^2 = 65.41%, 97.97% on 9 reflections Durbin-Watson statistic = 0.088 Bragg intensity sum = 364 Phase fraction : 0.00051755, sig 0.00038766 Weight fraction : 0.09360, sig 0.07011 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 ======================================================================================================================================= Final refinement RF, RF^2 = 78.89%, 98.27% on 9 reflections Durbin-Watson statistic = 0.063 Bragg intensity sum = 195 Phase fraction : 5.6978e-05, sig 3.6328e-05 Weight fraction : 0.00956, sig 0.00610 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 ======================================================================================================================================= Final refinement RF, RF^2 = 71.29%, 92.81% on 9 reflections Durbin-Watson statistic = 0.055 Bragg intensity sum = -73.6 Phase fraction : 1e-05, sig 1.5776e-05 Weight fraction : 0.00173, sig 0.00273 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 ======================================================================================================================================= Final refinement RF, RF^2 = 74.17%, 96.74% on 9 reflections Durbin-Watson statistic = 0.059 Bragg intensity sum = -84.6 Phase fraction : 1e-05, sig 1.6834e-05 Weight fraction : 0.00188, sig 0.00317 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 ======================================================================================================================================= Final refinement RF, RF^2 = 80.38%, 97.01% on 9 reflections Durbin-Watson statistic = 0.081 Bragg intensity sum = -586 Phase fraction : 0.00030577, sig 0.00017854 Weight fraction : 0.07847, sig 0.04582 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 ======================================================================================================================================= Final refinement RF, RF^2 = 69.11%, 93.27% on 9 reflections Durbin-Watson statistic = 0.084 Bragg intensity sum = 270 Phase fraction : 1e-05, sig 5.9362e-05 Weight fraction : 0.00204, sig 0.01212 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 ======================================================================================================================================= Final refinement RF, RF^2 = 81.08%, 99.95% on 9 reflections Durbin-Watson statistic = 0.086 Bragg intensity sum = 175 Phase fraction : 1e-05, sig 3.8079e-05 Weight fraction : 0.00161, sig 0.00614 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 ======================================================================================================================================= Final refinement RF, RF^2 = 50.30%, 77.26% on 74 reflections Durbin-Watson statistic = 0.057 Bragg intensity sum = 1.53e+04 Phase fraction : 0.025715, sig 0.00097019 Weight fraction : 0.99885, sig 0.03769 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 ======================================================================================================================================= Final refinement RF, RF^2 = 50.67%, 76.18% on 74 reflections Durbin-Watson statistic = 0.061 Bragg intensity sum = 1e+04 Phase fraction : 0.017942, sig 0.00082895 Weight fraction : 0.99835, sig 0.04613 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 ======================================================================================================================================= Final refinement RF, RF^2 = 64.88%, 98.38% on 74 reflections Durbin-Watson statistic = 0.082 Bragg intensity sum = 5.32e+03 Phase fraction : 0.010938, sig 0.00071843 Weight fraction : 0.72895, sig 0.04788 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 ======================================================================================================================================= Final refinement RF, RF^2 = 47.29%, 73.94% on 74 reflections Durbin-Watson statistic = 0.088 Bragg intensity sum = 6.83e+03 Phase fraction : 0.014892, sig 0.00080872 Weight fraction : 0.90640, sig 0.04922 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 ======================================================================================================================================= Final refinement RF, RF^2 = 42.36%, 73.30% on 74 reflections Durbin-Watson statistic = 0.063 Bragg intensity sum = 8.94e+03 Phase fraction : 0.017532, sig 0.00085191 Weight fraction : 0.99044, sig 0.04813 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 ======================================================================================================================================= Final refinement RF, RF^2 = 55.02%, 97.48% on 74 reflections Durbin-Watson statistic = 0.055 Bragg intensity sum = 1.02e+04 Phase fraction : 0.017142, sig 0.00084968 Weight fraction : 0.99827, sig 0.04948 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 ======================================================================================================================================= Final refinement RF, RF^2 = 52.18%, 88.53% on 74 reflections Durbin-Watson statistic = 0.059 Bragg intensity sum = 9.96e+03 Phase fraction : 0.015753, sig 0.00080925 Weight fraction : 0.99812, sig 0.05127 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 ======================================================================================================================================= Final refinement RF, RF^2 = 63.63%, 99.13% on 74 reflections Durbin-Watson statistic = 0.081 Bragg intensity sum = 6.21e+03 Phase fraction : 0.010671, sig 0.0006333 Weight fraction : 0.92153, sig 0.05469 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 ======================================================================================================================================= Final refinement RF, RF^2 = 62.94%, 97.79% on 74 reflections Durbin-Watson statistic = 0.084 Bragg intensity sum = 7.13e+03 Phase fraction : 0.014522, sig 0.00069264 Weight fraction : 0.99796, sig 0.04760 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 ======================================================================================================================================= Final refinement RF, RF^2 = 75.39%, 99.69% on 74 reflections Durbin-Watson statistic = 0.086 Bragg intensity sum = 8.22e+03 Phase fraction : 0.018413, sig 0.00074958 Weight fraction : 0.99839, sig 0.04064 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 histogram Id: 0 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 40.21% on 1500 observations in this histogram Other residuals: R = 27.25%, R-bkg = 54.06%, wR-bkg = 40.21% 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 : 135.7 1.469 -9.429 sig : 1.414 2.115 2.028 Background sums: empirical 2.08e+05, Debye 0, peaks 0, Total 2.08e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 histogram Id: 1 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 31.73% on 1500 observations in this histogram Other residuals: R = 20.61%, R-bkg = 45.02%, wR-bkg = 31.73% 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 : 133.6 -0.5148 -10.18 sig : 1.393 2.079 2.002 Background sums: empirical 2.05e+05, Debye 0, peaks 0, Total 2.05e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 histogram Id: 2 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 22.95% on 1500 observations in this histogram Other residuals: R = 15.28%, R-bkg = 30.08%, wR-bkg = 22.95% 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 : 131.5 0.1065 -11.67 sig : 1.376 2.06 1.985 Background sums: empirical 2.03e+05, Debye 0, peaks 0, Total 2.03e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 histogram Id: 3 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 21.75% on 1500 observations in this histogram Other residuals: R = 15.53%, R-bkg = 28.50%, wR-bkg = 21.75% 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 : 129.5 -1.671 -14.17 sig : 1.366 2.044 1.985 Background sums: empirical 2.01e+05, Debye 0, peaks 0, Total 2.01e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 histogram Id: 4 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 29.44% on 1500 observations in this histogram Other residuals: R = 19.89%, R-bkg = 39.10%, wR-bkg = 29.44% 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 : 127.5 -5.026 -14.68 sig : 1.354 2.026 1.979 Background sums: empirical 1.99e+05, Debye 0, peaks 0, Total 1.99e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 histogram Id: 5 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 34.11% on 1500 observations in this histogram Other residuals: R = 23.10%, R-bkg = 45.52%, wR-bkg = 34.11% 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 : 126.9 -8.197 -10.89 sig : 1.359 2.033 1.985 Background sums: empirical 1.96e+05, Debye 0, peaks 0, Total 1.96e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 histogram Id: 6 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 33.58% on 1500 observations in this histogram Other residuals: R = 22.61%, R-bkg = 45.78%, wR-bkg = 33.58% 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 : 124.2 -9.702 -7.463 sig : 1.35 2.015 1.953 Background sums: empirical 1.9e+05, Debye 0, peaks 0, Total 1.9e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 histogram Id: 7 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 30.34% on 1500 observations in this histogram Other residuals: R = 19.68%, R-bkg = 40.89%, wR-bkg = 30.34% 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 : 119.4 -6.046 -9.371 sig : 1.312 1.971 1.899 Background sums: empirical 1.84e+05, Debye 0, peaks 0, Total 1.84e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 histogram Id: 8 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 30.37% on 1500 observations in this histogram Other residuals: R = 20.62%, R-bkg = 41.80%, wR-bkg = 30.37% 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 : 114.6 -7.864 -17.27 sig : 1.276 1.915 1.871 Background sums: empirical 1.8e+05, Debye 0, peaks 0, Total 1.8e+05 Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 histogram Id: 9 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 37.57% on 1500 observations in this histogram Other residuals: R = 25.70%, R-bkg = 49.31%, wR-bkg = 37.57% 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 : 113.1 -10.72 -19.09 sig : 1.267 1.904 1.862 Background sums: empirical 1.79e+05, Debye 0, peaks 0, Total 1.79e+05