| 1 | ********************************************************************************
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| 2 | General Structure Analysis System-II Crystal Structure Refinement
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| 3 | by Robert B. Von Dreele & Brian H. Toby
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| 4 | Argonne National Laboratory(C), 2010
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| 5 | This product includes software developed by the UChicago Argonne, LLC,
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| 6 | as Operator of Argonne National Laboratory.
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| 7 | Please cite:
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| 8 | B.H. Toby & R.B. Von Dreele, J. Appl. Cryst. 46, 544-549 (2013)
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| 9 | ********************************************************************************
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| 10 |
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| 11 | Least squares controls:
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| 12 | Refinement type: analytic Hessian
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| 13 | Maximum number of cycles: 3
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| 14 | Initial shift factor: 1.000
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| 15 |
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| 16 | Phases:
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| 17 |
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| 18 | Phase name: B2
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| 19 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 20 |
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| 21 | X-ray scattering factors:
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| 22 | Symbol fa fb fc
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| 23 | ---------------------------------------------------------------------------------------------------
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| 24 | Ni 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630 66.34210 1.03410
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| 25 | Ti 9.75950 7.35580 1.69910 1.90210 7.85080 0.50000 35.63380 116.10500 1.28070
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| 26 |
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| 27 | Neutron scattering factors:
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| 28 | Symbol isotope mass b resonant terms
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| 29 | ---------------------------------------------------------------------------------------------------
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| 30 | Ni Nat. Abund. 58.700 1.030
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| 31 | Ti Nat. Abund. 47.900 -0.337
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| 32 |
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| 33 | Space Group: P m 3 m
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| 34 | The lattice is centrosymmetric primitive cubic
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| 35 | The Laue symmetry is m3m
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| 36 | The lattice point group is m-3m
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| 37 | Multiplicity of a general site is 48
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| 38 | The inversion center is located at 0,0,0
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| 39 |
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| 40 | The equivalent positions are:
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| 41 |
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| 42 | ( 1) X, Y, Z
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| 43 | ( 2) Z, X, Y
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| 44 | ( 3) Y, Z, X
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| 45 | ( 4) X, Y, -Z
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| 46 | ( 5) -Z, X, Y
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| 47 | ( 6) Y, -Z, X
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| 48 | ( 7) -Z, X, -Y
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| 49 | ( 8) -Y, -Z, X
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| 50 | ( 9) Y, -Z, -X
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| 51 | (10) -X, Y, -Z
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| 52 | (11) -Z, -X, Y
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| 53 | (12) X, -Y, -Z
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| 54 | (13) Y, X, Z
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| 55 | (14) Z, Y, X
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| 56 | (15) X, Z, Y
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| 57 | (16) Y, X, -Z
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| 58 | (17) -Z, Y, X
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| 59 | (18) X, -Z, Y
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| 60 | (19) -Z, Y, -X
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| 61 | (20) -X, -Z, Y
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| 62 | (21) X, -Z, -Y
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| 63 | (22) -Y, X, -Z
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| 64 | (23) -Z, -Y, X
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| 65 | (24) Y, -X, -Z
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| 66 |
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| 67 | Atoms:
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| 68 | name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23
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| 69 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 70 | Ni(1) Ni U 0.00000 0.00000 0.00000 1.000 m3m 1 I 0.00500
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| 71 | Ti(2) Ti U 0.50000 0.50000 0.50000 1.000 m3m 1 I 0.00500
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| 72 |
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| 73 | 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
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| 74 |
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| 75 | Spherical harmonics texture: Order:12 Refine? True
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| 76 |
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| 77 | SH omega: 0.0000 Refine? False SH chi: 0.0000 Refine? False SH phi: 0.0000 Refine? False
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| 78 |
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| 79 | Texture coefficients:
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| 80 | 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)
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| 81 | values: -3.1332 -0.6164 0.3840 1.9348 1.7563 -2.9351
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| 82 |
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| 83 | Phase name: B19'
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| 84 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 85 |
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| 86 | X-ray scattering factors:
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| 87 | Symbol fa fb fc
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| 88 | ---------------------------------------------------------------------------------------------------
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| 89 | Ni 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630 66.34210 1.03410
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| 90 | Ti 9.75950 7.35580 1.69910 1.90210 7.85080 0.50000 35.63380 116.10500 1.28070
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| 91 |
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| 92 | Neutron scattering factors:
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| 93 | Symbol isotope mass b resonant terms
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| 94 | ---------------------------------------------------------------------------------------------------
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| 95 | Ni Nat. Abund. 58.700 1.030
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| 96 | Ti Nat. Abund. 47.900 -0.337
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| 97 |
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| 98 | Space Group: P 1 1 21/m
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| 99 | The lattice is centrosymmetric primitive monoclinic
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| 100 | The Laue symmetry is 2/m
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| 101 | The lattice point group is 2/m
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| 102 | Multiplicity of a general site is 4
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| 103 | The unique monoclinic axis is c
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| 104 | The inversion center is located at 0,0,0
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| 105 |
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| 106 | The equivalent positions are:
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| 107 |
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| 108 | ( 1) X, Y, Z
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| 109 | ( 2) -X, -Y, 1/2+Z
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| 110 |
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| 111 | Atoms:
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| 112 | name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23
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| 113 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 114 | Ti(1) Ti XU 0.57870 0.28410 0.25000 1.000 m(z) 2 I 0.00500
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| 115 | Ni(2) Ni XU 0.97000 0.82090 0.25000 1.000 m(z) 2 I 0.00500
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| 116 |
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| 117 | 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
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| 118 |
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| 119 | Spherical harmonics texture: Order:10 Refine? True
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| 120 |
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| 121 | SH omega: 0.0000 Refine? False SH chi: 0.0000 Refine? False SH phi: 0.0000 Refine? False
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| 122 |
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| 123 | Texture coefficients:
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| 124 | 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)
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| 125 | values: 0.6955 -0.4295 2.1752 -0.6469 -1.1139 -0.3051 -1.3484 -0.3992 0.2306 -1.0941
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| 126 | 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)
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| 127 | values: 2.0310 1.2904 -2.2727 -2.0024 0.6991 0.2139 -0.2813 -0.3906 -0.9887 -1.6070
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| 128 | 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)
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| 129 | values: -0.4303 -2.3774 -1.2995 1.6623 0.5797 -0.1196 2.5458 1.6389 -0.4724 -0.9462
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| 130 | names : C(8,0,0) C(10,0,-10) C(8,0,6) C(8,0,4) C(10,0,-2)
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| 131 | values: 1.5712 -0.0804 0.1370 0.7382 0.6028
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| 132 |
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| 133 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00
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| 134 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 135 | Phase fraction : 0.0755 Refine? True
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| 136 | Extinction coeff: 0.0000 Refine? False
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| 137 |
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| 138 | Spherical harmonics preferred orientation: Order:0 Refine? False
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| 139 | names :
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| 140 | values:
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| 141 | Penalty hkl list: [] tolerance: 0.10
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| 142 |
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| 143 | Size model : isotropic equatorial: 1.00000 Refine? False
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| 144 | LG mixing coeff.: 1.0000 Refine? False
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| 145 |
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| 146 | Mustrain model: isotropic equatorial: 15478.6 Refine? False
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| 147 | LG mixing coeff.: 1.0000 Refine? False
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| 148 |
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| 149 | Hydrostatic/elastic strain:
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| 150 | names : D11 eA
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| 151 | values: 0.001528 0
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| 152 | refine: False False
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| 153 |
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| 154 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00
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| 155 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 156 | Phase fraction : 0.0631 Refine? True
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| 157 | Extinction coeff: 0.0000 Refine? False
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| 158 |
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| 159 | Spherical harmonics preferred orientation: Order:0 Refine? False
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| 160 | names :
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| 161 | values:
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| 162 | Penalty hkl list: [] tolerance: 0.10
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| 163 |
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| 164 | Size model : isotropic equatorial: 1.00000 Refine? False
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| 165 | LG mixing coeff.: 1.0000 Refine? False
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| 166 |
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| 167 | Mustrain model: isotropic equatorial: 13667.6 Refine? False
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| 168 | LG mixing coeff.: 1.0000 Refine? False
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| 169 |
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| 170 | Hydrostatic/elastic strain:
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| 171 | names : D11 eA
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| 172 | values: 0.001426 0
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| 173 | refine: False False
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| 174 |
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| 175 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00
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| 176 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 177 | Phase fraction : 0.0653 Refine? True
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| 178 | Extinction coeff: 0.0000 Refine? False
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| 179 |
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| 180 | Spherical harmonics preferred orientation: Order:0 Refine? False
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| 181 | names :
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| 182 | values:
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| 183 | Penalty hkl list: [] tolerance: 0.10
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| 184 |
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| 185 | Size model : isotropic equatorial: 1.00000 Refine? False
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| 186 | LG mixing coeff.: 1.0000 Refine? False
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| 187 |
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| 188 | Mustrain model: isotropic equatorial: 16292.7 Refine? False
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| 189 | LG mixing coeff.: 1.0000 Refine? False
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| 190 |
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| 191 | Hydrostatic/elastic strain:
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| 192 | names : D11 eA
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| 193 | values: 0.001204 0
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| 194 | refine: False False
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| 195 |
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| 196 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00
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| 197 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 198 | Phase fraction : 0.0565 Refine? True
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| 199 | Extinction coeff: 0.0000 Refine? False
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| 200 |
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| 201 | Spherical harmonics preferred orientation: Order:0 Refine? False
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| 202 | names :
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| 203 | values:
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| 204 | Penalty hkl list: [] tolerance: 0.10
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| 205 |
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| 206 | Size model : isotropic equatorial: 1.00000 Refine? False
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| 207 | LG mixing coeff.: 1.0000 Refine? False
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| 208 |
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| 209 | Mustrain model: isotropic equatorial: 16171.3 Refine? False
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| 210 | LG mixing coeff.: 1.0000 Refine? False
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| 211 |
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| 212 | Hydrostatic/elastic strain:
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| 213 | names : D11 eA
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| 214 | values: 0.0008986 0
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| 215 | refine: False False
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| 216 |
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| 217 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00
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| 218 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 219 | Phase fraction : 0.0646 Refine? True
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| 220 | Extinction coeff: 0.0000 Refine? False
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| 221 |
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| 222 | Spherical harmonics preferred orientation: Order:0 Refine? False
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| 223 | names :
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| 224 | values:
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| 225 | Penalty hkl list: [] tolerance: 0.10
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| 226 |
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| 227 | Size model : isotropic equatorial: 1.00000 Refine? False
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| 228 | LG mixing coeff.: 1.0000 Refine? False
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| 229 |
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| 230 | Mustrain model: isotropic equatorial: 17374.4 Refine? False
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| 231 | LG mixing coeff.: 1.0000 Refine? False
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| 232 |
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| 233 | Hydrostatic/elastic strain:
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| 234 | names : D11 eA
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| 235 | values: 0.0004743 0
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| 236 | refine: False False
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| 237 |
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| 238 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00
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| 239 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 240 | Phase fraction : 0.0683 Refine? True
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| 241 | Extinction coeff: 0.0000 Refine? False
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| 242 |
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| 243 | Spherical harmonics preferred orientation: Order:0 Refine? False
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| 244 | names :
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| 245 | values:
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| 246 | Penalty hkl list: [] tolerance: 0.10
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| 247 |
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| 248 | Size model : isotropic equatorial: 1.00000 Refine? False
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| 249 | LG mixing coeff.: 1.0000 Refine? False
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| 250 |
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| 251 | Mustrain model: isotropic equatorial: 14138.4 Refine? False
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| 252 | LG mixing coeff.: 1.0000 Refine? False
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| 253 |
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| 254 | Hydrostatic/elastic strain:
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| 255 | names : D11 eA
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| 256 | values: -0.0001589 0
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| 257 | refine: False False
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| 258 |
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| 259 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00
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| 260 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 261 | Phase fraction : 0.0592 Refine? True
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| 262 | Extinction coeff: 0.0000 Refine? False
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| 263 |
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| 264 | Spherical harmonics preferred orientation: Order:0 Refine? False
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| 265 | names :
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| 266 | values:
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| 267 | Penalty hkl list: [] tolerance: 0.10
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| 268 |
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| 269 | Size model : isotropic equatorial: 1.00000 Refine? False
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| 270 | LG mixing coeff.: 1.0000 Refine? False
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| 271 |
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| 272 | Mustrain model: isotropic equatorial: 12104.4 Refine? False
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| 273 | LG mixing coeff.: 1.0000 Refine? False
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| 274 |
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| 275 | Hydrostatic/elastic strain:
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| 276 | names : D11 eA
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| 277 | values: -0.0004058 0
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| 278 | refine: False False
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| 279 |
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| 280 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00
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| 281 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 282 | Phase fraction : 0.0583 Refine? True
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| 283 | Extinction coeff: 0.0000 Refine? False
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| 284 |
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| 285 | Spherical harmonics preferred orientation: Order:0 Refine? False
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| 286 | names :
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| 287 | values:
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| 288 | Penalty hkl list: [] tolerance: 0.10
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| 289 |
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| 290 | Size model : isotropic equatorial: 1.00000 Refine? False
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| 291 | LG mixing coeff.: 1.0000 Refine? False
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| 292 |
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| 293 | Mustrain model: isotropic equatorial: 11772.7 Refine? False
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| 294 | LG mixing coeff.: 1.0000 Refine? False
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| 295 |
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| 296 | Hydrostatic/elastic strain:
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| 297 | names : D11 eA
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| 298 | values: -0.0005262 0
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| 299 | refine: False False
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| 300 |
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| 301 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00
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| 302 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 303 | Phase fraction : 0.0518 Refine? True
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| 304 | Extinction coeff: 0.0000 Refine? False
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| 305 |
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| 306 | Spherical harmonics preferred orientation: Order:0 Refine? False
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| 307 | names :
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| 308 | values:
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| 309 | Penalty hkl list: [] tolerance: 0.10
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| 310 |
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| 311 | Size model : isotropic equatorial: 1.00000 Refine? False
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| 312 | LG mixing coeff.: 1.0000 Refine? False
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| 313 |
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| 314 | Mustrain model: isotropic equatorial: 13708.4 Refine? False
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| 315 | LG mixing coeff.: 1.0000 Refine? False
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| 316 |
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| 317 | Hydrostatic/elastic strain:
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| 318 | names : D11 eA
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| 319 | values: -0.0008577 0
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| 320 | refine: False False
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| 321 |
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| 322 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00
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| 323 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 324 | Phase fraction : 0.0546 Refine? True
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| 325 | Extinction coeff: 0.0000 Refine? False
|
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| 326 |
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| 327 | Spherical harmonics preferred orientation: Order:0 Refine? False
|
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| 328 | names :
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| 329 | values:
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| 330 | Penalty hkl list: [] tolerance: 0.10
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| 331 |
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| 332 | Size model : isotropic equatorial: 1.00000 Refine? False
|
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| 333 | LG mixing coeff.: 1.0000 Refine? False
|
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| 334 |
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| 335 | Mustrain model: isotropic equatorial: 13900.0 Refine? False
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| 336 | LG mixing coeff.: 1.0000 Refine? False
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| 337 |
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| 338 | Hydrostatic/elastic strain:
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| 339 | names : D11 eA
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| 340 | values: -0.0009898 0
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| 341 | refine: False False
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| 342 |
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| 343 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00
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| 344 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 345 | Phase fraction : 0.0948 Refine? True
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| 346 | Extinction coeff: 0.0000 Refine? False
|
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| 347 |
|
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| 348 | Spherical harmonics preferred orientation: Order:0 Refine? False
|
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| 349 | names :
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| 350 | values:
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| 351 | Penalty hkl list: [] tolerance: 0.10
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| 352 |
|
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| 353 | Size model : isotropic equatorial: 1.00000 Refine? False
|
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| 354 | LG mixing coeff.: 1.0000 Refine? False
|
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| 355 |
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| 356 | Mustrain model: isotropic equatorial: 24172.9 Refine? False
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| 357 | LG mixing coeff.: 1.0000 Refine? False
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| 358 |
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| 359 | Hydrostatic/elastic strain:
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| 360 | names : D11 D22 D33 D12
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| 361 | values: 0.0001385 0.001226 2.721e-05 -0.001459
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| 362 | refine: False False False False
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| 363 |
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| 364 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00
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| 365 | ---------------------------------------------------------------------------------------------------------------------------------------
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| 366 | Phase fraction : 0.0776 Refine? True
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| 367 | Extinction coeff: 0.0000 Refine? False
|
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| 368 |
|
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| 369 | Spherical harmonics preferred orientation: Order:0 Refine? False
|
|---|
| 370 | names :
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| 371 | values:
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| 372 | Penalty hkl list: [] tolerance: 0.10
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|---|
| 373 |
|
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| 374 | Size model : isotropic equatorial: 1.00000 Refine? False
|
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| 375 | LG mixing coeff.: 1.0000 Refine? False
|
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| 376 |
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| 377 | Mustrain model: isotropic equatorial: 23460.4 Refine? False
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| 378 | LG mixing coeff.: 1.0000 Refine? False
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| 379 |
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| 380 | Hydrostatic/elastic strain:
|
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| 381 | names : D11 D22 D33 D12
|
|---|
| 382 | values: 2.502e-05 2.117e-06 -7.961e-05 -0.0003088
|
|---|
| 383 | refine: False False False False
|
|---|
| 384 |
|
|---|
| 385 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00
|
|---|
| 386 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 387 | Phase fraction : 0.0661 Refine? True
|
|---|
| 388 | Extinction coeff: 0.0000 Refine? False
|
|---|
| 389 |
|
|---|
| 390 | Spherical harmonics preferred orientation: Order:0 Refine? False
|
|---|
| 391 | names :
|
|---|
| 392 | values:
|
|---|
| 393 | Penalty hkl list: [] tolerance: 0.10
|
|---|
| 394 |
|
|---|
| 395 | Size model : isotropic equatorial: 1.00000 Refine? False
|
|---|
| 396 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 397 |
|
|---|
| 398 | Mustrain model: isotropic equatorial: 24113.8 Refine? False
|
|---|
| 399 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 400 |
|
|---|
| 401 | Hydrostatic/elastic strain:
|
|---|
| 402 | names : D11 D22 D33 D12
|
|---|
| 403 | values: -0.0002607 0.0001027 -0.0001011 -0.0005012
|
|---|
| 404 | refine: False False False False
|
|---|
| 405 |
|
|---|
| 406 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00
|
|---|
| 407 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 408 | Phase fraction : 0.0712 Refine? True
|
|---|
| 409 | Extinction coeff: 0.0000 Refine? False
|
|---|
| 410 |
|
|---|
| 411 | Spherical harmonics preferred orientation: Order:0 Refine? False
|
|---|
| 412 | names :
|
|---|
| 413 | values:
|
|---|
| 414 | Penalty hkl list: [] tolerance: 0.10
|
|---|
| 415 |
|
|---|
| 416 | Size model : isotropic equatorial: 1.00000 Refine? False
|
|---|
| 417 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 418 |
|
|---|
| 419 | Mustrain model: isotropic equatorial: 24481.6 Refine? False
|
|---|
| 420 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 421 |
|
|---|
| 422 | Hydrostatic/elastic strain:
|
|---|
| 423 | names : D11 D22 D33 D12
|
|---|
| 424 | values: -1.672e-05 0.0001436 7.468e-05 -0.0004195
|
|---|
| 425 | refine: False False False False
|
|---|
| 426 |
|
|---|
| 427 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00
|
|---|
| 428 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 429 | Phase fraction : 0.0750 Refine? True
|
|---|
| 430 | Extinction coeff: 0.0000 Refine? False
|
|---|
| 431 |
|
|---|
| 432 | Spherical harmonics preferred orientation: Order:0 Refine? False
|
|---|
| 433 | names :
|
|---|
| 434 | values:
|
|---|
| 435 | Penalty hkl list: [] tolerance: 0.10
|
|---|
| 436 |
|
|---|
| 437 | Size model : isotropic equatorial: 1.00000 Refine? False
|
|---|
| 438 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 439 |
|
|---|
| 440 | Mustrain model: isotropic equatorial: 20395.4 Refine? False
|
|---|
| 441 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 442 |
|
|---|
| 443 | Hydrostatic/elastic strain:
|
|---|
| 444 | names : D11 D22 D33 D12
|
|---|
| 445 | values: -0.0003183 0.0001608 -0.0002878 -0.0006146
|
|---|
| 446 | refine: False False False False
|
|---|
| 447 |
|
|---|
| 448 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00
|
|---|
| 449 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 450 | Phase fraction : 0.0734 Refine? True
|
|---|
| 451 | Extinction coeff: 0.0000 Refine? False
|
|---|
| 452 |
|
|---|
| 453 | Spherical harmonics preferred orientation: Order:0 Refine? False
|
|---|
| 454 | names :
|
|---|
| 455 | values:
|
|---|
| 456 | Penalty hkl list: [] tolerance: 0.10
|
|---|
| 457 |
|
|---|
| 458 | Size model : isotropic equatorial: 1.00000 Refine? False
|
|---|
| 459 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 460 |
|
|---|
| 461 | Mustrain model: isotropic equatorial: 21174.2 Refine? False
|
|---|
| 462 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 463 |
|
|---|
| 464 | Hydrostatic/elastic strain:
|
|---|
| 465 | names : D11 D22 D33 D12
|
|---|
| 466 | values: 0.0008127 0.0001071 -0.0005869 0.0007391
|
|---|
| 467 | refine: False False False False
|
|---|
| 468 |
|
|---|
| 469 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00
|
|---|
| 470 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 471 | Phase fraction : 0.0712 Refine? True
|
|---|
| 472 | Extinction coeff: 0.0000 Refine? False
|
|---|
| 473 |
|
|---|
| 474 | Spherical harmonics preferred orientation: Order:0 Refine? False
|
|---|
| 475 | names :
|
|---|
| 476 | values:
|
|---|
| 477 | Penalty hkl list: [] tolerance: 0.10
|
|---|
| 478 |
|
|---|
| 479 | Size model : isotropic equatorial: 1.00000 Refine? False
|
|---|
| 480 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 481 |
|
|---|
| 482 | Mustrain model: isotropic equatorial: 20685.6 Refine? False
|
|---|
| 483 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 484 |
|
|---|
| 485 | Hydrostatic/elastic strain:
|
|---|
| 486 | names : D11 D22 D33 D12
|
|---|
| 487 | values: 0.0003639 3.401e-05 -0.0006163 0.0003321
|
|---|
| 488 | refine: False False False False
|
|---|
| 489 |
|
|---|
| 490 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00
|
|---|
| 491 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 492 | Phase fraction : 0.0510 Refine? True
|
|---|
| 493 | Extinction coeff: 0.0000 Refine? False
|
|---|
| 494 |
|
|---|
| 495 | Spherical harmonics preferred orientation: Order:0 Refine? False
|
|---|
| 496 | names :
|
|---|
| 497 | values:
|
|---|
| 498 | Penalty hkl list: [] tolerance: 0.10
|
|---|
| 499 |
|
|---|
| 500 | Size model : isotropic equatorial: 1.00000 Refine? False
|
|---|
| 501 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 502 |
|
|---|
| 503 | Mustrain model: isotropic equatorial: 20071.3 Refine? False
|
|---|
| 504 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 505 |
|
|---|
| 506 | Hydrostatic/elastic strain:
|
|---|
| 507 | names : D11 D22 D33 D12
|
|---|
| 508 | values: 0.001048 1.583e-05 -0.001554 0.0002984
|
|---|
| 509 | refine: False False False False
|
|---|
| 510 |
|
|---|
| 511 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00
|
|---|
| 512 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 513 | Phase fraction : 0.0572 Refine? True
|
|---|
| 514 | Extinction coeff: 0.0000 Refine? False
|
|---|
| 515 |
|
|---|
| 516 | Spherical harmonics preferred orientation: Order:0 Refine? False
|
|---|
| 517 | names :
|
|---|
| 518 | values:
|
|---|
| 519 | Penalty hkl list: [] tolerance: 0.10
|
|---|
| 520 |
|
|---|
| 521 | Size model : isotropic equatorial: 1.00000 Refine? False
|
|---|
| 522 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 523 |
|
|---|
| 524 | Mustrain model: isotropic equatorial: 19634.5 Refine? False
|
|---|
| 525 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 526 |
|
|---|
| 527 | Hydrostatic/elastic strain:
|
|---|
| 528 | names : D11 D22 D33 D12
|
|---|
| 529 | values: 0.001682 -4.649e-05 -0.0001091 0.0009768
|
|---|
| 530 | refine: False False False False
|
|---|
| 531 |
|
|---|
| 532 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00
|
|---|
| 533 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 534 | Phase fraction : 0.0717 Refine? True
|
|---|
| 535 | Extinction coeff: 0.0000 Refine? False
|
|---|
| 536 |
|
|---|
| 537 | Spherical harmonics preferred orientation: Order:0 Refine? False
|
|---|
| 538 | names :
|
|---|
| 539 | values:
|
|---|
| 540 | Penalty hkl list: [] tolerance: 0.10
|
|---|
| 541 |
|
|---|
| 542 | Size model : isotropic equatorial: 1.00000 Refine? False
|
|---|
| 543 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 544 |
|
|---|
| 545 | Mustrain model: isotropic equatorial: 20516.4 Refine? False
|
|---|
| 546 | LG mixing coeff.: 1.0000 Refine? False
|
|---|
| 547 |
|
|---|
| 548 | Hydrostatic/elastic strain:
|
|---|
| 549 | names : D11 D22 D33 D12
|
|---|
| 550 | values: 0.001284 -4.643e-05 0.001011 0.001186
|
|---|
| 551 | refine: False False False False
|
|---|
| 552 |
|
|---|
| 553 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 histogram Id: 0
|
|---|
| 554 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 555 | Instrument type: Debye-Scherrer
|
|---|
| 556 | Histogram limits: 2.00 deg to 10.59 deg
|
|---|
| 557 |
|
|---|
| 558 | Sample Parameters:
|
|---|
| 559 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00
|
|---|
| 560 | name : Scale Absorption DisplaceX DisplaceY
|
|---|
| 561 | value : 1.0000 0.0000 0.0000 0.0000
|
|---|
| 562 | refine: False False False False
|
|---|
| 563 |
|
|---|
| 564 | Instrument Parameters:
|
|---|
| 565 | name : Azimuth Lam Polariz. SH/L U V W X
|
|---|
| 566 | value : 2.885774 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
|
|---|
| 567 | refine: False False False False False False False
|
|---|
| 568 |
|
|---|
| 569 |
|
|---|
| 570 | name : Y Zero
|
|---|
| 571 | value : 1.000000 0.000000
|
|---|
| 572 | refine: False False
|
|---|
| 573 |
|
|---|
| 574 | Background function: chebyschev Refine? False
|
|---|
| 575 | Coefficients: 100.884 -6.308 7.919
|
|---|
| 576 |
|
|---|
| 577 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 histogram Id: 1
|
|---|
| 578 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 579 | Instrument type: Debye-Scherrer
|
|---|
| 580 | Histogram limits: 2.00 deg to 10.59 deg
|
|---|
| 581 |
|
|---|
| 582 | Sample Parameters:
|
|---|
| 583 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00
|
|---|
| 584 | name : Scale Absorption DisplaceX DisplaceY
|
|---|
| 585 | value : 1.0000 0.0000 0.0000 0.0000
|
|---|
| 586 | refine: False False False False
|
|---|
| 587 |
|
|---|
| 588 | Instrument Parameters:
|
|---|
| 589 | name : Azimuth Lam Polariz. SH/L U V W X
|
|---|
| 590 | value : 10.391653 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
|
|---|
| 591 | refine: False False False False False False False
|
|---|
| 592 |
|
|---|
| 593 |
|
|---|
| 594 | name : Y Zero
|
|---|
| 595 | value : 1.000000 0.000000
|
|---|
| 596 | refine: False False
|
|---|
| 597 |
|
|---|
| 598 | Background function: chebyschev Refine? False
|
|---|
| 599 | Coefficients: 104.290 -6.062 2.885
|
|---|
| 600 |
|
|---|
| 601 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 histogram Id: 2
|
|---|
| 602 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 603 | Instrument type: Debye-Scherrer
|
|---|
| 604 | Histogram limits: 2.00 deg to 10.59 deg
|
|---|
| 605 |
|
|---|
| 606 | Sample Parameters:
|
|---|
| 607 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00
|
|---|
| 608 | name : Scale Absorption DisplaceX DisplaceY
|
|---|
| 609 | value : 1.0000 0.0000 0.0000 0.0000
|
|---|
| 610 | refine: False False False False
|
|---|
| 611 |
|
|---|
| 612 | Instrument Parameters:
|
|---|
| 613 | name : Azimuth Lam Polariz. SH/L U V W X
|
|---|
| 614 | value : 20.172452 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
|
|---|
| 615 | refine: False False False False False False False
|
|---|
| 616 |
|
|---|
| 617 |
|
|---|
| 618 | name : Y Zero
|
|---|
| 619 | value : 1.000000 0.000000
|
|---|
| 620 | refine: False False
|
|---|
| 621 |
|
|---|
| 622 | Background function: chebyschev Refine? False
|
|---|
| 623 | Coefficients: 104.939 -4.539 1.367
|
|---|
| 624 |
|
|---|
| 625 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 histogram Id: 3
|
|---|
| 626 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 627 | Instrument type: Debye-Scherrer
|
|---|
| 628 | Histogram limits: 2.00 deg to 10.59 deg
|
|---|
| 629 |
|
|---|
| 630 | Sample Parameters:
|
|---|
| 631 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00
|
|---|
| 632 | name : Scale Absorption DisplaceX DisplaceY
|
|---|
| 633 | value : 1.0000 0.0000 0.0000 0.0000
|
|---|
| 634 | refine: False False False False
|
|---|
| 635 |
|
|---|
| 636 | Instrument Parameters:
|
|---|
| 637 | name : Azimuth Lam Polariz. SH/L U V W X
|
|---|
| 638 | value : 30.083774 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
|
|---|
| 639 | refine: False False False False False False False
|
|---|
| 640 |
|
|---|
| 641 |
|
|---|
| 642 | name : Y Zero
|
|---|
| 643 | value : 1.000000 0.000000
|
|---|
| 644 | refine: False False
|
|---|
| 645 |
|
|---|
| 646 | Background function: chebyschev Refine? False
|
|---|
| 647 | Coefficients: 103.875 -7.425 -0.912
|
|---|
| 648 |
|
|---|
| 649 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 histogram Id: 4
|
|---|
| 650 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 651 | Instrument type: Debye-Scherrer
|
|---|
| 652 | Histogram limits: 2.00 deg to 10.59 deg
|
|---|
| 653 |
|
|---|
| 654 | Sample Parameters:
|
|---|
| 655 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00
|
|---|
| 656 | name : Scale Absorption DisplaceX DisplaceY
|
|---|
| 657 | value : 1.0000 0.0000 0.0000 0.0000
|
|---|
| 658 | refine: False False False False
|
|---|
| 659 |
|
|---|
| 660 | Instrument Parameters:
|
|---|
| 661 | name : Azimuth Lam Polariz. SH/L U V W X
|
|---|
| 662 | value : 40.025605 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
|
|---|
| 663 | refine: False False False False False False False
|
|---|
| 664 |
|
|---|
| 665 |
|
|---|
| 666 | name : Y Zero
|
|---|
| 667 | value : 1.000000 0.000000
|
|---|
| 668 | refine: False False
|
|---|
| 669 |
|
|---|
| 670 | Background function: chebyschev Refine? False
|
|---|
| 671 | Coefficients: 97.958 -8.486 2.831
|
|---|
| 672 |
|
|---|
| 673 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 histogram Id: 5
|
|---|
| 674 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 675 | Instrument type: Debye-Scherrer
|
|---|
| 676 | Histogram limits: 2.00 deg to 10.59 deg
|
|---|
| 677 |
|
|---|
| 678 | Sample Parameters:
|
|---|
| 679 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00
|
|---|
| 680 | name : Scale Absorption DisplaceX DisplaceY
|
|---|
| 681 | value : 1.0000 0.0000 0.0000 0.0000
|
|---|
| 682 | refine: False False False False
|
|---|
| 683 |
|
|---|
| 684 | Instrument Parameters:
|
|---|
| 685 | name : Azimuth Lam Polariz. SH/L U V W X
|
|---|
| 686 | value : 49.974395 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
|
|---|
| 687 | refine: False False False False False False False
|
|---|
| 688 |
|
|---|
| 689 |
|
|---|
| 690 | name : Y Zero
|
|---|
| 691 | value : 1.000000 0.000000
|
|---|
| 692 | refine: False False
|
|---|
| 693 |
|
|---|
| 694 | Background function: chebyschev Refine? False
|
|---|
| 695 | Coefficients: 95.650 -9.606 4.462
|
|---|
| 696 |
|
|---|
| 697 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 histogram Id: 6
|
|---|
| 698 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 699 | Instrument type: Debye-Scherrer
|
|---|
| 700 | Histogram limits: 2.00 deg to 10.59 deg
|
|---|
| 701 |
|
|---|
| 702 | Sample Parameters:
|
|---|
| 703 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00
|
|---|
| 704 | name : Scale Absorption DisplaceX DisplaceY
|
|---|
| 705 | value : 1.0000 0.0000 0.0000 0.0000
|
|---|
| 706 | refine: False False False False
|
|---|
| 707 |
|
|---|
| 708 | Instrument Parameters:
|
|---|
| 709 | name : Azimuth Lam Polariz. SH/L U V W X
|
|---|
| 710 | value : 59.916226 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
|
|---|
| 711 | refine: False False False False False False False
|
|---|
| 712 |
|
|---|
| 713 |
|
|---|
| 714 | name : Y Zero
|
|---|
| 715 | value : 1.000000 0.000000
|
|---|
| 716 | refine: False False
|
|---|
| 717 |
|
|---|
| 718 | Background function: chebyschev Refine? False
|
|---|
| 719 | Coefficients: 94.859 -11.443 2.896
|
|---|
| 720 |
|
|---|
| 721 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 histogram Id: 7
|
|---|
| 722 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 723 | Instrument type: Debye-Scherrer
|
|---|
| 724 | Histogram limits: 2.00 deg to 10.59 deg
|
|---|
| 725 |
|
|---|
| 726 | Sample Parameters:
|
|---|
| 727 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00
|
|---|
| 728 | name : Scale Absorption DisplaceX DisplaceY
|
|---|
| 729 | value : 1.0000 0.0000 0.0000 0.0000
|
|---|
| 730 | refine: False False False False
|
|---|
| 731 |
|
|---|
| 732 | Instrument Parameters:
|
|---|
| 733 | name : Azimuth Lam Polariz. SH/L U V W X
|
|---|
| 734 | value : 69.827548 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
|
|---|
| 735 | refine: False False False False False False False
|
|---|
| 736 |
|
|---|
| 737 |
|
|---|
| 738 | name : Y Zero
|
|---|
| 739 | value : 1.000000 0.000000
|
|---|
| 740 | refine: False False
|
|---|
| 741 |
|
|---|
| 742 | Background function: chebyschev Refine? False
|
|---|
| 743 | Coefficients: 96.554 -7.267 -2.437
|
|---|
| 744 |
|
|---|
| 745 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 histogram Id: 8
|
|---|
| 746 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 747 | Instrument type: Debye-Scherrer
|
|---|
| 748 | Histogram limits: 2.00 deg to 10.59 deg
|
|---|
| 749 |
|
|---|
| 750 | Sample Parameters:
|
|---|
| 751 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00
|
|---|
| 752 | name : Scale Absorption DisplaceX DisplaceY
|
|---|
| 753 | value : 1.0000 0.0000 0.0000 0.0000
|
|---|
| 754 | refine: False False False False
|
|---|
| 755 |
|
|---|
| 756 | Instrument Parameters:
|
|---|
| 757 | name : Azimuth Lam Polariz. SH/L U V W X
|
|---|
| 758 | value : 79.608347 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
|
|---|
| 759 | refine: False False False False False False False
|
|---|
| 760 |
|
|---|
| 761 |
|
|---|
| 762 | name : Y Zero
|
|---|
| 763 | value : 1.000000 0.000000
|
|---|
| 764 | refine: False False
|
|---|
| 765 |
|
|---|
| 766 | Background function: chebyschev Refine? False
|
|---|
| 767 | Coefficients: 99.848 -8.078 -16.087
|
|---|
| 768 |
|
|---|
| 769 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 histogram Id: 9
|
|---|
| 770 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 771 | Instrument type: Debye-Scherrer
|
|---|
| 772 | Histogram limits: 2.00 deg to 10.59 deg
|
|---|
| 773 |
|
|---|
| 774 | Sample Parameters:
|
|---|
| 775 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00
|
|---|
| 776 | name : Scale Absorption DisplaceX DisplaceY
|
|---|
| 777 | value : 1.0000 0.0000 0.0000 0.0000
|
|---|
| 778 | refine: False False False False
|
|---|
| 779 |
|
|---|
| 780 | Instrument Parameters:
|
|---|
| 781 | name : Azimuth Lam Polariz. SH/L U V W X
|
|---|
| 782 | value : 87.114226 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000
|
|---|
| 783 | refine: False False False False False False False
|
|---|
| 784 |
|
|---|
| 785 |
|
|---|
| 786 | name : Y Zero
|
|---|
| 787 | value : 1.000000 0.000000
|
|---|
| 788 | refine: False False
|
|---|
| 789 |
|
|---|
| 790 | Background function: chebyschev Refine? False
|
|---|
| 791 | Coefficients: 99.238 -10.303 -19.293
|
|---|
| 792 |
|
|---|
| 793 | Refinement results:
|
|---|
| 794 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 795 | Number of function calls: 7 No. of observations: 14990 No. of parameters: 69 User rejected: 0 Sp. gp. extinct: 0
|
|---|
| 796 | Refinement time = 66.051s, 22.017s/cycle, for 3 cycles
|
|---|
| 797 | wR = 7.04%, chi**2 = 10238.9, GOF = 0.83
|
|---|
| 798 |
|
|---|
| 799 | Phases:
|
|---|
| 800 | Result for phase: B2
|
|---|
| 801 |
|
|---|
| 802 | Atoms:
|
|---|
| 803 | name x y z frac Uiso U11 U22 U33 U12 U13 U23
|
|---|
| 804 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 805 | Ni(1) Ni:
|
|---|
| 806 | values: 0.00000 0.00000 0.00000 1.000 0.03217
|
|---|
| 807 | sig : 0.00118
|
|---|
| 808 | Ti(2) Ti:
|
|---|
| 809 | values: 0.50000 0.50000 0.50000 1.000 0.01120
|
|---|
| 810 | sig : 0.00105
|
|---|
| 811 |
|
|---|
| 812 | Spherical harmonics texture: Order:12
|
|---|
| 813 | names : omega chi phi
|
|---|
| 814 | values: 0.000 0.000 0.000
|
|---|
| 815 | esds :
|
|---|
| 816 |
|
|---|
| 817 | Texture coefficients:
|
|---|
| 818 | 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)
|
|---|
| 819 | values: -3.218 -0.474 0.866 2.209 1.647 -3.313
|
|---|
| 820 | esds : 0.030 0.059 0.075 0.085 0.032 0.030
|
|---|
| 821 | Result for phase: B19'
|
|---|
| 822 |
|
|---|
| 823 | Atoms:
|
|---|
| 824 | name x y z frac Uiso U11 U22 U33 U12 U13 U23
|
|---|
| 825 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 826 | Ti(1) Ti:
|
|---|
| 827 | values: 0.57859 0.28368 0.25000 1.000 0.00432
|
|---|
| 828 | sig : 0.00053 0.00027 0.00056
|
|---|
| 829 | Ni(2) Ni:
|
|---|
| 830 | values: 0.97056 0.82139 0.25000 1.000 0.00606
|
|---|
| 831 | sig : 0.00048 0.00017 0.00040
|
|---|
| 832 |
|
|---|
| 833 | Spherical harmonics texture: Order:10
|
|---|
| 834 | names : omega chi phi
|
|---|
| 835 | values: 0.000 0.000 0.000
|
|---|
| 836 | esds :
|
|---|
| 837 |
|
|---|
| 838 | Texture coefficients:
|
|---|
| 839 | 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)
|
|---|
| 840 | values: 0.719 -0.378 2.163 -0.624 -1.149 -0.292 -1.367 -0.429 0.222 -1.108
|
|---|
| 841 | esds : 0.061 0.047 0.040 0.061 0.058 0.058 0.059 0.049 0.022 0.028
|
|---|
| 842 | 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)
|
|---|
| 843 | values: 2.059 1.249 -2.275 -1.973 0.827 0.183 -0.411 -0.393 -0.926 -1.438
|
|---|
| 844 | esds : 0.059 0.103 0.012 0.020 0.114 0.048 0.112 0.010 0.061 0.117
|
|---|
| 845 | 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)
|
|---|
| 846 | values: -0.405 -2.364 -1.288 1.662 0.547 -0.147 2.541 1.586 -0.382 -0.932
|
|---|
| 847 | esds : 0.061 0.019 0.028 0.026 0.040 0.028 0.017 0.075 0.095 0.025
|
|---|
| 848 | names : C(8,0,0) C(10,0,-10) C(8,0,6) C(8,0,4) C(10,0,-2)
|
|---|
| 849 | values: 1.539 -0.083 0.136 0.717 0.497
|
|---|
| 850 | esds : 0.028 0.116 0.066 0.052 0.087
|
|---|
| 851 |
|
|---|
| 852 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00
|
|---|
| 853 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 854 | Final refinement RF, RF^2 = 7.22%, 7.69% on 9 reflections
|
|---|
| 855 | Bragg intensity sum = 2.96e+04
|
|---|
| 856 | Phase fraction : 0.08837, sig 0.00078 Weight fraction : 0.31575, sig 0.00280
|
|---|
| 857 |
|
|---|
| 858 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 859 | names :
|
|---|
| 860 | values:
|
|---|
| 861 | sig :
|
|---|
| 862 |
|
|---|
| 863 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00
|
|---|
| 864 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 865 | Final refinement RF, RF^2 = 3.30%, 3.10% on 9 reflections
|
|---|
| 866 | Bragg intensity sum = 1.75e+04
|
|---|
| 867 | Phase fraction : 0.07791, sig 0.00086 Weight fraction : 0.33222, sig 0.00369
|
|---|
| 868 |
|
|---|
| 869 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 870 | names :
|
|---|
| 871 | values:
|
|---|
| 872 | sig :
|
|---|
| 873 |
|
|---|
| 874 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00
|
|---|
| 875 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 876 | Final refinement RF, RF^2 = 5.00%, 7.96% on 9 reflections
|
|---|
| 877 | Bragg intensity sum = 9.82e+03
|
|---|
| 878 | Phase fraction : 0.09327, sig 0.00197 Weight fraction : 0.41324, sig 0.00872
|
|---|
| 879 |
|
|---|
| 880 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 881 | names :
|
|---|
| 882 | values:
|
|---|
| 883 | sig :
|
|---|
| 884 |
|
|---|
| 885 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00
|
|---|
| 886 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 887 | Final refinement RF, RF^2 = 5.54%, 9.60% on 9 reflections
|
|---|
| 888 | Bragg intensity sum = 9.91e+03
|
|---|
| 889 | Phase fraction : 0.07622, sig 0.00156 Weight fraction : 0.34829, sig 0.00712
|
|---|
| 890 |
|
|---|
| 891 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 892 | names :
|
|---|
| 893 | values:
|
|---|
| 894 | sig :
|
|---|
| 895 |
|
|---|
| 896 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00
|
|---|
| 897 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 898 | Final refinement RF, RF^2 = 3.20%, 4.96% on 9 reflections
|
|---|
| 899 | Bragg intensity sum = 1.6e+04
|
|---|
| 900 | Phase fraction : 0.08760, sig 0.00146 Weight fraction : 0.36636, sig 0.00611
|
|---|
| 901 |
|
|---|
| 902 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 903 | names :
|
|---|
| 904 | values:
|
|---|
| 905 | sig :
|
|---|
| 906 |
|
|---|
| 907 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00
|
|---|
| 908 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 909 | Final refinement RF, RF^2 = 3.81%, 5.78% on 9 reflections
|
|---|
| 910 | Bragg intensity sum = 2.05e+04
|
|---|
| 911 | Phase fraction : 0.08085, sig 0.00078 Weight fraction : 0.35169, sig 0.00338
|
|---|
| 912 |
|
|---|
| 913 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 914 | names :
|
|---|
| 915 | values:
|
|---|
| 916 | sig :
|
|---|
| 917 |
|
|---|
| 918 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00
|
|---|
| 919 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 920 | Final refinement RF, RF^2 = 5.97%, 6.16% on 9 reflections
|
|---|
| 921 | Bragg intensity sum = 1.79e+04
|
|---|
| 922 | Phase fraction : 0.06632, sig 0.00076 Weight fraction : 0.31541, sig 0.00362
|
|---|
| 923 |
|
|---|
| 924 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 925 | names :
|
|---|
| 926 | values:
|
|---|
| 927 | sig :
|
|---|
| 928 |
|
|---|
| 929 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00
|
|---|
| 930 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 931 | Final refinement RF, RF^2 = 18.29%, 33.25% on 9 reflections
|
|---|
| 932 | Bragg intensity sum = 1.34e+04
|
|---|
| 933 | Phase fraction : 0.08070, sig 0.00138 Weight fraction : 0.44080, sig 0.00756
|
|---|
| 934 |
|
|---|
| 935 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 936 | names :
|
|---|
| 937 | values:
|
|---|
| 938 | sig :
|
|---|
| 939 |
|
|---|
| 940 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00
|
|---|
| 941 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 942 | Final refinement RF, RF^2 = 12.92%, 30.16% on 9 reflections
|
|---|
| 943 | Bragg intensity sum = 1.03e+04
|
|---|
| 944 | Phase fraction : 0.07715, sig 0.00169 Weight fraction : 0.39997, sig 0.00875
|
|---|
| 945 |
|
|---|
| 946 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 947 | names :
|
|---|
| 948 | values:
|
|---|
| 949 | sig :
|
|---|
| 950 |
|
|---|
| 951 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00
|
|---|
| 952 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 953 | Final refinement RF, RF^2 = 4.13%, 7.95% on 9 reflections
|
|---|
| 954 | Bragg intensity sum = 1.21e+04
|
|---|
| 955 | Phase fraction : 0.07116, sig 0.00179 Weight fraction : 0.32831, sig 0.00828
|
|---|
| 956 |
|
|---|
| 957 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 958 | names :
|
|---|
| 959 | values:
|
|---|
| 960 | sig :
|
|---|
| 961 |
|
|---|
| 962 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00
|
|---|
| 963 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 964 | Final refinement RF, RF^2 = 16.95%, 52.40% on 74 reflections
|
|---|
| 965 | Bragg intensity sum = 5.87e+04
|
|---|
| 966 | Phase fraction : 0.09575, sig 0.00064 Weight fraction : 0.68425, sig 0.00459
|
|---|
| 967 |
|
|---|
| 968 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 969 | names :
|
|---|
| 970 | values:
|
|---|
| 971 | sig :
|
|---|
| 972 |
|
|---|
| 973 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00
|
|---|
| 974 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 975 | Final refinement RF, RF^2 = 8.48%, 14.59% on 74 reflections
|
|---|
| 976 | Bragg intensity sum = 4.19e+04
|
|---|
| 977 | Phase fraction : 0.07831, sig 0.00055 Weight fraction : 0.66778, sig 0.00468
|
|---|
| 978 |
|
|---|
| 979 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 980 | names :
|
|---|
| 981 | values:
|
|---|
| 982 | sig :
|
|---|
| 983 |
|
|---|
| 984 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00
|
|---|
| 985 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 986 | Final refinement RF, RF^2 = 11.00%, 21.69% on 74 reflections
|
|---|
| 987 | Bragg intensity sum = 2.81e+04
|
|---|
| 988 | Phase fraction : 0.06622, sig 0.00069 Weight fraction : 0.58676, sig 0.00610
|
|---|
| 989 |
|
|---|
| 990 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 991 | names :
|
|---|
| 992 | values:
|
|---|
| 993 | sig :
|
|---|
| 994 |
|
|---|
| 995 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00
|
|---|
| 996 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 997 | Final refinement RF, RF^2 = 9.41%, 38.08% on 74 reflections
|
|---|
| 998 | Bragg intensity sum = 3.1e+04
|
|---|
| 999 | Phase fraction : 0.07132, sig 0.00068 Weight fraction : 0.65171, sig 0.00624
|
|---|
| 1000 |
|
|---|
| 1001 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 1002 | names :
|
|---|
| 1003 | values:
|
|---|
| 1004 | sig :
|
|---|
| 1005 |
|
|---|
| 1006 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00
|
|---|
| 1007 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1008 | Final refinement RF, RF^2 = 5.83%, 9.54% on 74 reflections
|
|---|
| 1009 | Bragg intensity sum = 4.12e+04
|
|---|
| 1010 | Phase fraction : 0.07576, sig 0.00060 Weight fraction : 0.63364, sig 0.00502
|
|---|
| 1011 |
|
|---|
| 1012 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 1013 | names :
|
|---|
| 1014 | values:
|
|---|
| 1015 | sig :
|
|---|
| 1016 |
|
|---|
| 1017 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00
|
|---|
| 1018 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1019 | Final refinement RF, RF^2 = 9.54%, 26.43% on 74 reflections
|
|---|
| 1020 | Bragg intensity sum = 4.62e+04
|
|---|
| 1021 | Phase fraction : 0.07452, sig 0.00055 Weight fraction : 0.64831, sig 0.00474
|
|---|
| 1022 |
|
|---|
| 1023 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 1024 | names :
|
|---|
| 1025 | values:
|
|---|
| 1026 | sig :
|
|---|
| 1027 |
|
|---|
| 1028 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00
|
|---|
| 1029 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1030 | Final refinement RF, RF^2 = 12.47%, 41.39% on 74 reflections
|
|---|
| 1031 | Bragg intensity sum = 4.42e+04
|
|---|
| 1032 | Phase fraction : 0.07198, sig 0.00050 Weight fraction : 0.68459, sig 0.00480
|
|---|
| 1033 |
|
|---|
| 1034 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 1035 | names :
|
|---|
| 1036 | values:
|
|---|
| 1037 | sig :
|
|---|
| 1038 |
|
|---|
| 1039 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00
|
|---|
| 1040 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1041 | Final refinement RF, RF^2 = 17.07%, 34.77% on 74 reflections
|
|---|
| 1042 | Bragg intensity sum = 3.08e+04
|
|---|
| 1043 | Phase fraction : 0.05119, sig 0.00046 Weight fraction : 0.55920, sig 0.00498
|
|---|
| 1044 |
|
|---|
| 1045 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 1046 | names :
|
|---|
| 1047 | values:
|
|---|
| 1048 | sig :
|
|---|
| 1049 |
|
|---|
| 1050 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00
|
|---|
| 1051 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1052 | Final refinement RF, RF^2 = 23.88%, 49.00% on 74 reflections
|
|---|
| 1053 | Bragg intensity sum = 3.62e+04
|
|---|
| 1054 | Phase fraction : 0.05787, sig 0.00051 Weight fraction : 0.60003, sig 0.00528
|
|---|
| 1055 |
|
|---|
| 1056 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 1057 | names :
|
|---|
| 1058 | values:
|
|---|
| 1059 | sig :
|
|---|
| 1060 |
|
|---|
| 1061 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00
|
|---|
| 1062 | ----------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1063 | Final refinement RF, RF^2 = 17.61%, 68.62% on 74 reflections
|
|---|
| 1064 | Bragg intensity sum = 4.71e+04
|
|---|
| 1065 | Phase fraction : 0.07279, sig 0.00070 Weight fraction : 0.67169, sig 0.00650
|
|---|
| 1066 |
|
|---|
| 1067 | Spherical harmonics preferred orientation: Order:0
|
|---|
| 1068 | names :
|
|---|
| 1069 | values:
|
|---|
| 1070 | sig :
|
|---|
| 1071 |
|
|---|
| 1072 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 histogram Id: 0
|
|---|
| 1073 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1074 | PWDR histogram weight factor = 1.000
|
|---|
| 1075 | Final refinement wR = 7.80% on 1499 observations in this histogram
|
|---|
| 1076 | Other residuals: R = 5.45%, Rb = 7.23%, wRb = 10.00% wRmin = 7.80%
|
|---|
| 1077 | Instrument type: Debye-Scherrer
|
|---|
| 1078 | Background sums: empirical 1.55e+05, Debye 0, peaks 0, Total 1.55e+05
|
|---|
| 1079 |
|
|---|
| 1080 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 histogram Id: 1
|
|---|
| 1081 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1082 | PWDR histogram weight factor = 1.000
|
|---|
| 1083 | Final refinement wR = 5.22% on 1499 observations in this histogram
|
|---|
| 1084 | Other residuals: R = 3.67%, Rb = 5.26%, wRb = 6.86% wRmin = 8.28%
|
|---|
| 1085 | Instrument type: Debye-Scherrer
|
|---|
| 1086 | Background sums: empirical 1.58e+05, Debye 0, peaks 0, Total 1.58e+05
|
|---|
| 1087 |
|
|---|
| 1088 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 histogram Id: 2
|
|---|
| 1089 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1090 | PWDR histogram weight factor = 1.000
|
|---|
| 1091 | Final refinement wR = 6.41% on 1499 observations in this histogram
|
|---|
| 1092 | Other residuals: R = 4.23%, Rb = 6.99%, wRb = 10.41% wRmin = 8.72%
|
|---|
| 1093 | Instrument type: Debye-Scherrer
|
|---|
| 1094 | Background sums: empirical 1.58e+05, Debye 0, peaks 0, Total 1.58e+05
|
|---|
| 1095 |
|
|---|
| 1096 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 histogram Id: 3
|
|---|
| 1097 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1098 | PWDR histogram weight factor = 1.000
|
|---|
| 1099 | Final refinement wR = 7.33% on 1499 observations in this histogram
|
|---|
| 1100 | Other residuals: R = 5.11%, Rb = 8.30%, wRb = 11.63% wRmin = 8.71%
|
|---|
| 1101 | Instrument type: Debye-Scherrer
|
|---|
| 1102 | Background sums: empirical 1.55e+05, Debye 0, peaks 0, Total 1.55e+05
|
|---|
| 1103 |
|
|---|
| 1104 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 histogram Id: 4
|
|---|
| 1105 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1106 | PWDR histogram weight factor = 1.000
|
|---|
| 1107 | Final refinement wR = 6.58% on 1499 observations in this histogram
|
|---|
| 1108 | Other residuals: R = 4.72%, Rb = 6.54%, wRb = 9.02% wRmin = 8.51%
|
|---|
| 1109 | Instrument type: Debye-Scherrer
|
|---|
| 1110 | Background sums: empirical 1.48e+05, Debye 0, peaks 0, Total 1.48e+05
|
|---|
| 1111 |
|
|---|
| 1112 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 histogram Id: 5
|
|---|
| 1113 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1114 | PWDR histogram weight factor = 1.000
|
|---|
| 1115 | Final refinement wR = 6.83% on 1499 observations in this histogram
|
|---|
| 1116 | Other residuals: R = 5.07%, Rb = 6.15%, wRb = 7.95% wRmin = 8.36%
|
|---|
| 1117 | Instrument type: Debye-Scherrer
|
|---|
| 1118 | Background sums: empirical 1.46e+05, Debye 0, peaks 0, Total 1.46e+05
|
|---|
| 1119 |
|
|---|
| 1120 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 histogram Id: 6
|
|---|
| 1121 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1122 | PWDR histogram weight factor = 1.000
|
|---|
| 1123 | Final refinement wR = 8.31% on 1499 observations in this histogram
|
|---|
| 1124 | Other residuals: R = 5.81%, Rb = 8.22%, wRb = 11.42% wRmin = 8.49%
|
|---|
| 1125 | Instrument type: Debye-Scherrer
|
|---|
| 1126 | Background sums: empirical 1.44e+05, Debye 0, peaks 0, Total 1.44e+05
|
|---|
| 1127 |
|
|---|
| 1128 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 histogram Id: 7
|
|---|
| 1129 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1130 | PWDR histogram weight factor = 1.000
|
|---|
| 1131 | Final refinement wR = 6.42% on 1499 observations in this histogram
|
|---|
| 1132 | Other residuals: R = 4.51%, Rb = 5.39%, wRb = 6.85% wRmin = 8.91%
|
|---|
| 1133 | Instrument type: Debye-Scherrer
|
|---|
| 1134 | Background sums: empirical 1.44e+05, Debye 0, peaks 0, Total 1.44e+05
|
|---|
| 1135 |
|
|---|
| 1136 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 histogram Id: 8
|
|---|
| 1137 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1138 | PWDR histogram weight factor = 1.000
|
|---|
| 1139 | Final refinement wR = 6.91% on 1499 observations in this histogram
|
|---|
| 1140 | Other residuals: R = 5.38%, Rb = 6.17%, wRb = 7.54% wRmin = 8.90%
|
|---|
| 1141 | Instrument type: Debye-Scherrer
|
|---|
| 1142 | Background sums: empirical 1.42e+05, Debye 0, peaks 0, Total 1.42e+05
|
|---|
| 1143 |
|
|---|
| 1144 | Histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 histogram Id: 9
|
|---|
| 1145 | ---------------------------------------------------------------------------------------------------------------------------------------
|
|---|
| 1146 | PWDR histogram weight factor = 1.000
|
|---|
| 1147 | Final refinement wR = 7.93% on 1499 observations in this histogram
|
|---|
| 1148 | Other residuals: R = 6.08%, Rb = 7.80%, wRb = 9.55% wRmin = 8.66%
|
|---|
| 1149 | Instrument type: Debye-Scherrer
|
|---|
| 1150 | Background sums: empirical 1.39e+05, Debye 0, peaks 0, Total 1.39e+05
|
|---|
