******************************************************************************** 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 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 m-3m 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 --------------------------------------------------------------------------------------------------------------------------------------- Ni(1) Ni U 0.00000 0.00000 0.00000 1.000 m3m 1 I 0.00500 Ti(2) Ti U 0.50000 0.50000 0.50000 1.000 m3m 1 I 0.00500 Unit cell: a = 3.02400 b = 3.02400 c = 3.02400 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 27.653 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(12,0,1) C(12,0,2) C(10,0,1) C(8,0,1) C(6,0,1) values: -3.1332 -0.6164 0.3840 1.9348 1.7563 -2.9351 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 --------------------------------------------------------------------------------------------------------------------------------------- Ti(1) Ti XU 0.57870 0.28410 0.25000 1.000 m(z) 2 I 0.00500 Ni(2) Ni XU 0.97000 0.82090 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(8,0,-2) C(6,0,2) C(4,0,2) C(8,0,-6) C(6,0,6) C(8,0,-4) C(8,0,8) C(8,0,-8) C(4,0,-2) C(4,0,-4) values: 0.6955 -0.4295 2.1752 -0.6469 -1.1139 -0.3051 -1.3484 -0.3992 0.2306 -1.0941 names : C(6,0,-6) C(10,0,-4) C(2,0,0) C(6,0,0) C(10,0,-6) C(10,0,-8) C(10,0,6) C(2,0,-2) C(10,0,4) C(10,0,2) values: 2.0310 1.2904 -2.2727 -2.0024 0.6991 0.2139 -0.2813 -0.3906 -0.9887 -1.6070 names : C(10,0,8) C(2,0,2) C(6,0,4) C(4,0,4) C(6,0,-4) C(6,0,-2) C(4,0,0) C(8,0,2) C(10,0,10) C(10,0,0) values: -0.4303 -2.3774 -1.2995 1.6623 0.5797 -0.1196 2.5458 1.6389 -0.4724 -0.9462 names : C(8,0,0) C(10,0,-10) C(8,0,6) C(8,0,4) C(10,0,-2) values: 1.5712 -0.0804 0.1370 0.7382 0.6028 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0755 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 15478.6 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.001528 0 refine: False False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0631 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 13667.6 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.001426 0 refine: False False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0653 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 16292.7 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.001204 0 refine: False False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0565 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 16171.3 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.0008986 0 refine: False False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0646 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 17374.4 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.0004743 0 refine: False False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0683 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 14138.4 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.0001589 0 refine: False False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0592 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 12104.4 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.0004058 0 refine: False False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0583 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 11772.7 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.0005262 0 refine: False False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0518 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 13708.4 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.0008577 0 refine: False False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0546 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 13900.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.0009898 0 refine: False False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0948 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 24172.9 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.0001385 0.001226 2.721e-05 -0.001459 refine: False False False False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0776 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 23460.4 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 2.502e-05 2.117e-06 -7.961e-05 -0.0003088 refine: False False False False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0661 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 24113.8 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0002607 0.0001027 -0.0001011 -0.0005012 refine: False False False False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0712 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 24481.6 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -1.672e-05 0.0001436 7.468e-05 -0.0004195 refine: False False False False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0750 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 20395.4 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0003183 0.0001608 -0.0002878 -0.0006146 refine: False False False False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0734 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 21174.2 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.0008127 0.0001071 -0.0005869 0.0007391 refine: False False False False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0712 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 20685.6 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.0003639 3.401e-05 -0.0006163 0.0003321 refine: False False False False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0510 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 20071.3 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.001048 1.583e-05 -0.001554 0.0002984 refine: False False False False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0572 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 19634.5 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.001682 -4.649e-05 -0.0001091 0.0009768 refine: False False False False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0717 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: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 20516.4 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.001284 -4.643e-05 0.001011 0.001186 refine: False False False False Histogram: PWDR NDC5_01588_1.ge2 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 : 2.885774 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Zero value : 1.000000 0.000000 refine: False False Background function: chebyschev Refine? False Coefficients: 100.884 -6.308 7.919 Histogram: PWDR NDC5_01588_1.ge2 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 : 10.391653 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Zero value : 1.000000 0.000000 refine: False False Background function: chebyschev Refine? False Coefficients: 104.290 -6.062 2.885 Histogram: PWDR NDC5_01588_1.ge2 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 : 20.172452 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Zero value : 1.000000 0.000000 refine: False False Background function: chebyschev Refine? False Coefficients: 104.939 -4.539 1.367 Histogram: PWDR NDC5_01588_1.ge2 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 : 30.083774 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Zero value : 1.000000 0.000000 refine: False False Background function: chebyschev Refine? False Coefficients: 103.875 -7.425 -0.912 Histogram: PWDR NDC5_01588_1.ge2 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 : 40.025605 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Zero value : 1.000000 0.000000 refine: False False Background function: chebyschev Refine? False Coefficients: 97.958 -8.486 2.831 Histogram: PWDR NDC5_01588_1.ge2 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 : 49.974395 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Zero value : 1.000000 0.000000 refine: False False Background function: chebyschev Refine? False Coefficients: 95.650 -9.606 4.462 Histogram: PWDR NDC5_01588_1.ge2 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 : 59.916226 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Zero value : 1.000000 0.000000 refine: False False Background function: chebyschev Refine? False Coefficients: 94.859 -11.443 2.896 Histogram: PWDR NDC5_01588_1.ge2 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 : 69.827548 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Zero value : 1.000000 0.000000 refine: False False Background function: chebyschev Refine? False Coefficients: 96.554 -7.267 -2.437 Histogram: PWDR NDC5_01588_1.ge2 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 : 79.608347 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Zero value : 1.000000 0.000000 refine: False False Background function: chebyschev Refine? False Coefficients: 99.848 -8.078 -16.087 Histogram: PWDR NDC5_01588_1.ge2 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 : 87.114226 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 refine: False False False False False False False name : Y Zero value : 1.000000 0.000000 refine: False False Background function: chebyschev Refine? False Coefficients: 99.238 -10.303 -19.293 Refinement results: --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 7 No. of observations: 14990 No. of parameters: 69 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 66.051s, 22.017s/cycle, for 3 cycles wR = 7.04%, chi**2 = 10238.9, GOF = 0.83 Phases: Result for phase: B2 Atoms: name x y z frac Uiso U11 U22 U33 U12 U13 U23 --------------------------------------------------------------------------------------------------------------------------------------- Ni(1) Ni: values: 0.00000 0.00000 0.00000 1.000 0.03217 sig : 0.00118 Ti(2) Ti: values: 0.50000 0.50000 0.50000 1.000 0.01120 sig : 0.00105 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(12,0,1) C(12,0,2) C(10,0,1) C(8,0,1) C(6,0,1) values: -3.218 -0.474 0.866 2.209 1.647 -3.313 esds : 0.030 0.059 0.075 0.085 0.032 0.030 Result for phase: B19' Atoms: name x y z frac Uiso U11 U22 U33 U12 U13 U23 --------------------------------------------------------------------------------------------------------------------------------------- Ti(1) Ti: values: 0.57859 0.28368 0.25000 1.000 0.00432 sig : 0.00053 0.00027 0.00056 Ni(2) Ni: values: 0.97056 0.82139 0.25000 1.000 0.00606 sig : 0.00048 0.00017 0.00040 Spherical harmonics texture: Order:10 names : omega chi phi values: 0.000 0.000 0.000 esds : Texture coefficients: names : C(8,0,-2) C(6,0,2) C(4,0,2) C(8,0,-6) C(6,0,6) C(8,0,-4) C(8,0,8) C(8,0,-8) C(4,0,-2) C(4,0,-4) values: 0.719 -0.378 2.163 -0.624 -1.149 -0.292 -1.367 -0.429 0.222 -1.108 esds : 0.061 0.047 0.040 0.061 0.058 0.058 0.059 0.049 0.022 0.028 names : C(6,0,-6) C(10,0,-4) C(2,0,0) C(6,0,0) C(10,0,-6) C(10,0,-8) C(10,0,6) C(2,0,-2) C(10,0,4) C(10,0,2) values: 2.059 1.249 -2.275 -1.973 0.827 0.183 -0.411 -0.393 -0.926 -1.438 esds : 0.059 0.103 0.012 0.020 0.114 0.048 0.112 0.010 0.061 0.117 names : C(10,0,8) C(2,0,2) C(6,0,4) C(4,0,4) C(6,0,-4) C(6,0,-2) C(4,0,0) C(8,0,2) C(10,0,10) C(10,0,0) values: -0.405 -2.364 -1.288 1.662 0.547 -0.147 2.541 1.586 -0.382 -0.932 esds : 0.061 0.019 0.028 0.026 0.040 0.028 0.017 0.075 0.095 0.025 names : C(8,0,0) C(10,0,-10) C(8,0,6) C(8,0,4) C(10,0,-2) values: 1.539 -0.083 0.136 0.717 0.497 esds : 0.028 0.116 0.066 0.052 0.087 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 7.22%, 7.69% on 9 reflections Bragg intensity sum = 2.96e+04 Phase fraction : 0.08837, sig 0.00078 Weight fraction : 0.31575, sig 0.00280 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 3.30%, 3.10% on 9 reflections Bragg intensity sum = 1.75e+04 Phase fraction : 0.07791, sig 0.00086 Weight fraction : 0.33222, sig 0.00369 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 5.00%, 7.96% on 9 reflections Bragg intensity sum = 9.82e+03 Phase fraction : 0.09327, sig 0.00197 Weight fraction : 0.41324, sig 0.00872 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 5.54%, 9.60% on 9 reflections Bragg intensity sum = 9.91e+03 Phase fraction : 0.07622, sig 0.00156 Weight fraction : 0.34829, sig 0.00712 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 3.20%, 4.96% on 9 reflections Bragg intensity sum = 1.6e+04 Phase fraction : 0.08760, sig 0.00146 Weight fraction : 0.36636, sig 0.00611 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 3.81%, 5.78% on 9 reflections Bragg intensity sum = 2.05e+04 Phase fraction : 0.08085, sig 0.00078 Weight fraction : 0.35169, sig 0.00338 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 5.97%, 6.16% on 9 reflections Bragg intensity sum = 1.79e+04 Phase fraction : 0.06632, sig 0.00076 Weight fraction : 0.31541, sig 0.00362 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 18.29%, 33.25% on 9 reflections Bragg intensity sum = 1.34e+04 Phase fraction : 0.08070, sig 0.00138 Weight fraction : 0.44080, sig 0.00756 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 12.92%, 30.16% on 9 reflections Bragg intensity sum = 1.03e+04 Phase fraction : 0.07715, sig 0.00169 Weight fraction : 0.39997, sig 0.00875 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 4.13%, 7.95% on 9 reflections Bragg intensity sum = 1.21e+04 Phase fraction : 0.07116, sig 0.00179 Weight fraction : 0.32831, sig 0.00828 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 16.95%, 52.40% on 74 reflections Bragg intensity sum = 5.87e+04 Phase fraction : 0.09575, sig 0.00064 Weight fraction : 0.68425, sig 0.00459 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 8.48%, 14.59% on 74 reflections Bragg intensity sum = 4.19e+04 Phase fraction : 0.07831, sig 0.00055 Weight fraction : 0.66778, sig 0.00468 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 11.00%, 21.69% on 74 reflections Bragg intensity sum = 2.81e+04 Phase fraction : 0.06622, sig 0.00069 Weight fraction : 0.58676, sig 0.00610 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 9.41%, 38.08% on 74 reflections Bragg intensity sum = 3.1e+04 Phase fraction : 0.07132, sig 0.00068 Weight fraction : 0.65171, sig 0.00624 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 5.83%, 9.54% on 74 reflections Bragg intensity sum = 4.12e+04 Phase fraction : 0.07576, sig 0.00060 Weight fraction : 0.63364, sig 0.00502 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 9.54%, 26.43% on 74 reflections Bragg intensity sum = 4.62e+04 Phase fraction : 0.07452, sig 0.00055 Weight fraction : 0.64831, sig 0.00474 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 12.47%, 41.39% on 74 reflections Bragg intensity sum = 4.42e+04 Phase fraction : 0.07198, sig 0.00050 Weight fraction : 0.68459, sig 0.00480 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 17.07%, 34.77% on 74 reflections Bragg intensity sum = 3.08e+04 Phase fraction : 0.05119, sig 0.00046 Weight fraction : 0.55920, sig 0.00498 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 23.88%, 49.00% on 74 reflections Bragg intensity sum = 3.62e+04 Phase fraction : 0.05787, sig 0.00051 Weight fraction : 0.60003, sig 0.00528 Spherical harmonics preferred orientation: Order:0 names : values: sig : Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 17.61%, 68.62% on 74 reflections Bragg intensity sum = 4.71e+04 Phase fraction : 0.07279, sig 0.00070 Weight fraction : 0.67169, sig 0.00650 Spherical harmonics preferred orientation: Order:0 names : values: sig : Histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 histogram Id: 0 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 7.80% on 1499 observations in this histogram Other residuals: R = 5.45%, Rb = 7.23%, wRb = 10.00% wRmin = 7.80% Instrument type: Debye-Scherrer Background sums: empirical 1.55e+05, Debye 0, peaks 0, Total 1.55e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 histogram Id: 1 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 5.22% on 1499 observations in this histogram Other residuals: R = 3.67%, Rb = 5.26%, wRb = 6.86% wRmin = 8.28% Instrument type: Debye-Scherrer Background sums: empirical 1.58e+05, Debye 0, peaks 0, Total 1.58e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 histogram Id: 2 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 6.41% on 1499 observations in this histogram Other residuals: R = 4.23%, Rb = 6.99%, wRb = 10.41% wRmin = 8.72% Instrument type: Debye-Scherrer Background sums: empirical 1.58e+05, Debye 0, peaks 0, Total 1.58e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 histogram Id: 3 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 7.33% on 1499 observations in this histogram Other residuals: R = 5.11%, Rb = 8.30%, wRb = 11.63% wRmin = 8.71% Instrument type: Debye-Scherrer Background sums: empirical 1.55e+05, Debye 0, peaks 0, Total 1.55e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 histogram Id: 4 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 6.58% on 1499 observations in this histogram Other residuals: R = 4.72%, Rb = 6.54%, wRb = 9.02% wRmin = 8.51% Instrument type: Debye-Scherrer Background sums: empirical 1.48e+05, Debye 0, peaks 0, Total 1.48e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 histogram Id: 5 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 6.83% on 1499 observations in this histogram Other residuals: R = 5.07%, Rb = 6.15%, wRb = 7.95% wRmin = 8.36% Instrument type: Debye-Scherrer Background sums: empirical 1.46e+05, Debye 0, peaks 0, Total 1.46e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 histogram Id: 6 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 8.31% on 1499 observations in this histogram Other residuals: R = 5.81%, Rb = 8.22%, wRb = 11.42% wRmin = 8.49% Instrument type: Debye-Scherrer Background sums: empirical 1.44e+05, Debye 0, peaks 0, Total 1.44e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 histogram Id: 7 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 6.42% on 1499 observations in this histogram Other residuals: R = 4.51%, Rb = 5.39%, wRb = 6.85% wRmin = 8.91% Instrument type: Debye-Scherrer Background sums: empirical 1.44e+05, Debye 0, peaks 0, Total 1.44e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 histogram Id: 8 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 6.91% on 1499 observations in this histogram Other residuals: R = 5.38%, Rb = 6.17%, wRb = 7.54% wRmin = 8.90% Instrument type: Debye-Scherrer Background sums: empirical 1.42e+05, Debye 0, peaks 0, Total 1.42e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 histogram Id: 9 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 7.93% on 1499 observations in this histogram Other residuals: R = 6.08%, Rb = 7.80%, wRb = 9.55% wRmin = 8.66% Instrument type: Debye-Scherrer Background sums: empirical 1.39e+05, Debye 0, peaks 0, Total 1.39e+05