******************************************************************************** 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 0.03542 Ti(2) Ti U 0.50000 0.50000 0.50000 1.000 m3m 1 I 0.01289 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: -3.2595 -0.5290 0.9060 2.2205 1.6620 -3.3824 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 0.57871 0.28370 0.25000 1.000 m(z) 2 I 0.00653 Ni(2) Ni XU 0.96914 0.82086 0.25000 1.000 m(z) 2 I 0.00918 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: 0.8577 -0.8427 2.0689 -0.9981 -0.8558 -0.6226 -1.5417 -0.2807 0.1892 -0.9528 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: 2.1005 1.2018 -2.2893 -1.9867 0.6599 0.0566 -0.2762 -0.4094 -0.7801 -1.2308 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: -0.8249 -2.3412 -1.3579 1.6299 0.3269 -0.3089 2.5351 1.6498 -0.3074 -0.8991 names : C(8,0,0) C(10,0,-10) C(8,0,6) C(8,0,4) C(10,0,-2) values: 1.5466 -0.5085 0.3763 0.5755 0.6710 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0882 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 14117.7 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.001565 0 refine: True False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0800 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 13808.6 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.001445 0 refine: True False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.1031 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 18039.6 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.001247 0 refine: True False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0821 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 17352.1 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.000933 0 refine: True False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0912 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 17801.7 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: 0.000487 0 refine: True False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0824 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 14129.2 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.0001459 0 refine: True False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0672 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 12046.3 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.0003954 0 refine: True False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0851 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 12211.6 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.000526 0 refine: True False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0797 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 12945.9 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.000845 0 refine: True False Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0705 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 12475.2 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 eA values: -0.0009681 0 refine: True False Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0992 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 22920.8 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.0002561 -0.001256 4.218e-05 0.0006813 refine: True True True True Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0797 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 23096.3 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -3.558e-05 -0.0001868 -7.19e-05 -5.975e-05 refine: True True True True Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0675 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 23737.8 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: -0.0002122 9.21e-05 -0.0001086 -0.0003574 refine: True True True True Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0727 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 23915.6 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 4.699e-06 0.0002131 1.205e-05 -0.000369 refine: True True True True Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0773 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 21024.7 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.000632 0.0001238 -0.0002085 0.0003725 refine: True True True True Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0750 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 20515.6 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.0007634 0.0001106 -0.0005688 0.0007547 refine: True True True True Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0737 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 20131.4 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.0002919 3.792e-05 -0.0006798 0.0002586 refine: True True True True Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0520 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 19411.8 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.001812 1.802e-05 -0.001271 0.0009943 refine: True True True True Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0591 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 19353.2 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.002134 -4.438e-05 -0.0006421 0.001076 refine: True True True True Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 --------------------------------------------------------------------------------------------------------------------------------------- Phase fraction : 0.0738 Refine? True Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.00000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 20533.0 Refine? True LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 D12 values: 0.001018 -4.441e-05 0.00109 0.001053 refine: True True True True 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? True Coefficients: 102.793 -3.593 8.641 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? True Coefficients: 105.798 -3.851 2.666 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? True Coefficients: 105.401 -2.979 1.344 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? True Coefficients: 104.447 -6.208 -0.793 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? True Coefficients: 98.900 -7.281 3.121 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? True Coefficients: 97.702 -7.689 3.627 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? True Coefficients: 96.122 -9.140 2.732 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? True Coefficients: 97.528 -5.744 -2.708 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? True Coefficients: 100.776 -6.923 -16.451 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? True Coefficients: 100.504 -8.653 -19.886 Refinement results: --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 7 No. of observations: 14990 No. of parameters: 169 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 50.934s, 12.734s/cycle, for 4 cycles wR = 6.84%, chi**2 = 9676.16, GOF = 0.81 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 0.03568 sig : 0.00123 Ti(2) Ti: values: 0.50000 0.50000 0.50000 1.000 0.01303 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: -3.265 -0.547 0.895 2.204 1.667 -3.395 esds : 0.030 0.060 0.075 0.088 0.031 0.030 Result for phase: B19' Atoms: name x y z frac Uiso U11 U22 U33 U12 U13 U23 --------------------------------------------------------------------------------------------------------------------------------------- Ti(1) Ti: values: 0.57855 0.28353 0.25000 1.000 0.00636 sig : 0.00055 0.00030 0.00060 Ni(2) Ni: values: 0.96826 0.82065 0.25000 1.000 0.00935 sig : 0.00050 0.00018 0.00046 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: 0.882 -0.953 2.075 -1.102 -0.823 -0.733 -1.358 -0.215 0.160 -0.924 esds : 0.064 0.051 0.043 0.068 0.063 0.067 0.069 0.055 0.023 0.030 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: 2.166 1.401 -2.280 -1.983 0.746 -0.111 -0.440 -0.408 -0.681 -0.884 esds : 0.061 0.107 0.013 0.021 0.117 0.056 0.118 0.011 0.064 0.126 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: -1.074 -2.329 -1.379 1.615 0.244 -0.386 2.517 1.624 -0.362 -0.885 esds : 0.072 0.022 0.029 0.026 0.042 0.031 0.017 0.083 0.099 0.026 names : C(8,0,0) C(10,0,-10) C(8,0,6) C(8,0,4) C(10,0,-2) values: 1.537 -0.622 0.455 0.400 0.793 esds : 0.029 0.127 0.073 0.057 0.092 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 7.06%, 5.50% on 9 reflections Bragg intensity sum = 2.9e+04 Phase fraction : 0.08845, sig 0.00083 Weight fraction : 0.30799, sig 0.00289 Mustrain model: isotropic equatorial: 14173.5, sig: 181.6 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : 0.001563 0 sig : 7.99e-06 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 4.29%, 6.27% on 9 reflections Bragg intensity sum = 1.74e+04 Phase fraction : 0.08015, sig 0.00098 Weight fraction : 0.33453, sig 0.00410 Mustrain model: isotropic equatorial: 13825.9, sig: 249.2 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : 0.001446 0 sig : 1.053e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 5.90%, 10.43% on 9 reflections Bragg intensity sum = 1.03e+04 Phase fraction : 0.10413, sig 0.00263 Weight fraction : 0.43580, sig 0.01103 Mustrain model: isotropic equatorial: 18149.0, sig: 553.7 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : 0.00125 0 sig : 2.093e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 7.67%, 11.09% on 9 reflections Bragg intensity sum = 1.02e+04 Phase fraction : 0.08272, sig 0.00204 Weight fraction : 0.36252, sig 0.00895 Mustrain model: isotropic equatorial: 17350.4, sig: 551.6 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : 0.0009333 0 sig : 2.087e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 2.60%, 4.18% on 9 reflections Bragg intensity sum = 1.59e+04 Phase fraction : 0.09155, sig 0.00177 Weight fraction : 0.37142, sig 0.00719 Mustrain model: isotropic equatorial: 17839.0, sig: 399.6 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : 0.0004833 0 sig : 1.535e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 3.85%, 6.43% on 9 reflections Bragg intensity sum = 2.04e+04 Phase fraction : 0.08247, sig 0.00089 Weight fraction : 0.35395, sig 0.00381 Mustrain model: isotropic equatorial: 14119.5, sig: 234.2 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : -0.0001464 0 sig : 9.717e-06 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 5.81%, 6.28% on 9 reflections Bragg intensity sum = 1.77e+04 Phase fraction : 0.06727, sig 0.00081 Weight fraction : 0.31234, sig 0.00375 Mustrain model: isotropic equatorial: 12039.6, sig: 205.8 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : -0.0003957 0 sig : 8.783e-06 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 15.47%, 36.79% on 9 reflections Bragg intensity sum = 1.35e+04 Phase fraction : 0.08527, sig 0.00155 Weight fraction : 0.45017, sig 0.00820 Mustrain model: isotropic equatorial: 12202.7, sig: 246.8 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : -0.0005261 0 sig : 1.029e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 21.11%, 34.95% on 9 reflections Bragg intensity sum = 1.01e+04 Phase fraction : 0.08030, sig 0.00193 Weight fraction : 0.40519, sig 0.00972 Mustrain model: isotropic equatorial: 12969.1, sig: 321.2 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : -0.0008452 0 sig : 1.308e-05 Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 8.88%, 10.92% on 9 reflections Bragg intensity sum = 1.16e+04 Phase fraction : 0.07094, sig 0.00185 Weight fraction : 0.32597, sig 0.00849 Mustrain model: isotropic equatorial: 12480.5, sig: 290.0 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 eA value : -0.0009666 0 sig : 1.158e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 11.06%, 37.68% on 74 reflections Bragg intensity sum = 5.7e+04 Phase fraction : 0.09937, sig 0.00080 Weight fraction : 0.69201, sig 0.00558 Mustrain model: isotropic equatorial: 22445.2, sig: 248.6 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : 0.0003769 -0.001718 3.315e-05 0.001105 sig : 5.59e-05 4.761e-05 8.262e-06 7.363e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 11.64%, 17.41% on 74 reflections Bragg intensity sum = 4.09e+04 Phase fraction : 0.07972, sig 0.00070 Weight fraction : 0.66547, sig 0.00582 Mustrain model: isotropic equatorial: 23090.0, sig: 312.8 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : -3.813e-05 -0.0002057 -7.215e-05 -4.041e-05 sig : 7.318e-05 9.374e-05 1.166e-05 8.059e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 12.54%, 19.80% on 74 reflections Bragg intensity sum = 2.76e+04 Phase fraction : 0.06741, sig 0.00100 Weight fraction : 0.56420, sig 0.00838 Mustrain model: isotropic equatorial: 24057.8, sig: 501.2 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : -0.0001988 0.0001 -0.0001107 -0.0002891 sig : 6.545e-05 6.01e-05 3.313e-05 5.156e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 10.63%, 38.43% on 74 reflections Bragg intensity sum = 3.02e+04 Phase fraction : 0.07273, sig 0.00099 Weight fraction : 0.63748, sig 0.00872 Mustrain model: isotropic equatorial: 23903.9, sig: 456.8 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : -1.158e-05 0.0002189 2.308e-05 -0.0003703 sig : 6.696e-05 5.179e-05 5.177e-05 5.488e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 6.21%, 8.64% on 74 reflections Bragg intensity sum = 4.03e+04 Phase fraction : 0.07746, sig 0.00082 Weight fraction : 0.62858, sig 0.00668 Mustrain model: isotropic equatorial: 20849.6, sig: 313.5 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : 0.0004877 0.0001641 -0.0002476 0.0002298 sig : 7.24e-05 2.816e-05 4.012e-05 6.36e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 8.43%, 19.18% on 74 reflections Bragg intensity sum = 4.48e+04 Phase fraction : 0.07527, sig 0.00072 Weight fraction : 0.64605, sig 0.00617 Mustrain model: isotropic equatorial: 20494.3, sig: 264.5 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : 0.0007744 0.0001117 -0.0005705 0.0007688 sig : 7.918e-05 1.203e-05 3.654e-05 5.942e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 11.74%, 40.73% on 74 reflections Bragg intensity sum = 4.35e+04 Phase fraction : 0.07405, sig 0.00067 Weight fraction : 0.68766, sig 0.00618 Mustrain model: isotropic equatorial: 20145.4, sig: 257.8 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : 0.000387 4.032e-05 -0.0006929 0.0003389 sig : 0.0001004 7.933e-06 4.189e-05 7.354e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 18.74%, 36.73% on 74 reflections Bragg intensity sum = 2.98e+04 Phase fraction : 0.05208, sig 0.00059 Weight fraction : 0.54983, sig 0.00619 Mustrain model: isotropic equatorial: 19417.5, sig: 312.2 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : 0.002031 2.045e-05 -0.001184 0.001193 sig : 0.0001131 6.996e-06 6.488e-05 7.932e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 26.66%, 56.40% on 74 reflections Bragg intensity sum = 3.55e+04 Phase fraction : 0.05894, sig 0.00063 Weight fraction : 0.59481, sig 0.00631 Mustrain model: isotropic equatorial: 19301.2, sig: 239.6 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : 0.002247 -4.261e-05 -0.0006704 0.001137 sig : 0.0001439 5.199e-06 0.0001 6.169e-05 Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 ---------------------------------------------------------------------------------------------------------------------------------- Final refinement RF, RF^2 = 31.29%, 95.87% on 74 reflections Bragg intensity sum = 4.65e+04 Phase fraction : 0.07335, sig 0.00086 Weight fraction : 0.67403, sig 0.00793 Mustrain model: isotropic equatorial: 20615.0, sig: 214.8 LG mix coeff.: 1.0000 Hydrostatic/elastic strain: name : D11 D22 D33 D12 value : 0.0008137 -4.433e-05 0.001271 0.0009909 sig : 7.012e-05 4.344e-06 9.75e-05 3.577e-05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 histogram Id: 0 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 7.67% on 1499 observations in this histogram Other residuals: R = 5.28%, Rb = 7.38%, wRb = 10.05% wRmin = 7.80% Instrument type: Debye-Scherrer Resonant form factors: Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev value : 103.2 -3.643 8.145 sig : 0.4316 0.4194 0.8174 Background sums: empirical 1.59e+05, Debye 0, peaks 0, Total 1.59e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 histogram Id: 1 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 5.35% on 1499 observations in this histogram Other residuals: R = 3.70%, Rb = 5.36%, wRb = 7.01% wRmin = 8.28% Instrument type: Debye-Scherrer Resonant form factors: Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev value : 105.8 -3.841 2.66 sig : 0.4075 0.4016 0.7852 Background sums: empirical 1.6e+05, Debye 0, peaks 0, Total 1.6e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 histogram Id: 2 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 6.38% on 1499 observations in this histogram Other residuals: R = 4.33%, Rb = 7.03%, wRb = 10.30% wRmin = 8.72% Instrument type: Debye-Scherrer Resonant form factors: Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev value : 105.2 -2.952 1.531 sig : 0.4548 0.3973 0.8114 Background sums: empirical 1.59e+05, Debye 0, peaks 0, Total 1.59e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 histogram Id: 3 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 7.24% on 1499 observations in this histogram Other residuals: R = 5.10%, Rb = 8.22%, wRb = 11.54% wRmin = 8.71% Instrument type: Debye-Scherrer Resonant form factors: Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev value : 104.4 -6.159 -0.787 sig : 0.4698 0.3973 0.8227 Background sums: empirical 1.56e+05, Debye 0, peaks 0, Total 1.56e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 histogram Id: 4 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 6.27% on 1499 observations in this histogram Other residuals: R = 4.50%, Rb = 6.11%, wRb = 8.22% wRmin = 8.51% Instrument type: Debye-Scherrer Resonant form factors: Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev value : 98.92 -7.234 3.065 sig : 0.4451 0.3989 0.8065 Background sums: empirical 1.5e+05, Debye 0, peaks 0, Total 1.5e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 histogram Id: 5 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 6.30% on 1499 observations in this histogram Other residuals: R = 4.65%, Rb = 5.84%, wRb = 7.41% wRmin = 8.36% Instrument type: Debye-Scherrer Resonant form factors: Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev value : 97.63 -7.708 3.673 sig : 0.43 0.3994 0.7939 Background sums: empirical 1.48e+05, Debye 0, peaks 0, Total 1.48e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 histogram Id: 6 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 7.82% on 1499 observations in this histogram Other residuals: R = 5.33%, Rb = 7.76%, wRb = 10.71% wRmin = 8.49% Instrument type: Debye-Scherrer Resonant form factors: Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev value : 95.96 -9.176 2.967 sig : 0.4122 0.4001 0.7707 Background sums: empirical 1.45e+05, Debye 0, peaks 0, Total 1.45e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 histogram Id: 7 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 6.70% on 1499 observations in this histogram Other residuals: R = 4.72%, Rb = 5.45%, wRb = 7.01% wRmin = 8.91% Instrument type: Debye-Scherrer Resonant form factors: Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev value : 97.52 -5.75 -2.665 sig : 0.4047 0.3841 0.7548 Background sums: empirical 1.45e+05, Debye 0, peaks 0, Total 1.45e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 histogram Id: 8 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 6.73% on 1499 observations in this histogram Other residuals: R = 5.35%, Rb = 5.83%, wRb = 7.12% wRmin = 8.90% Instrument type: Debye-Scherrer Resonant form factors: Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev value : 100.8 -6.874 -16.51 sig : 0.3975 0.3749 0.7456 Background sums: empirical 1.43e+05, Debye 0, peaks 0, Total 1.43e+05 Histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 histogram Id: 9 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 7.49% on 1499 observations in this histogram Other residuals: R = 5.73%, Rb = 7.21%, wRb = 8.85% wRmin = 8.66% Instrument type: Debye-Scherrer Resonant form factors: Element: Ni Ti f' : 0.021 0.002 f" : 0.077 0.027 Background function: chebyschev value : 100.5 -8.483 -20 sig : 0.4297 0.3935 0.78 Background sums: empirical 1.41e+05, Debye 0, peaks 0, Total 1.41e+05