| 1 | ******************************************************************************** |
|---|
| 2 | General Structure Analysis System-II Crystal Structure Refinement |
|---|
| 3 | by Robert B. Von Dreele & Brian H. Toby |
|---|
| 4 | Argonne National Laboratory(C), 2010 |
|---|
| 5 | This product includes software developed by the UChicago Argonne, LLC, |
|---|
| 6 | as Operator of Argonne National Laboratory. |
|---|
| 7 | Please cite: |
|---|
| 8 | B.H. Toby & R.B. Von Dreele, J. Appl. Cryst. 46, 544-549 (2013) |
|---|
| 9 | ******************************************************************************** |
|---|
| 10 | Least squares controls: |
|---|
| 11 | Refinement type: analytic Hessian |
|---|
| 12 | Maximum number of cycles: 3 |
|---|
| 13 | Regularize hydrogens (if any): False |
|---|
| 14 | Initial shift factor: 1.000 |
|---|
| 15 | |
|---|
| 16 | Phases: |
|---|
| 17 | |
|---|
| 18 | Phase name: B2 |
|---|
| 19 | ======================================================================================================================================= |
|---|
| 20 | |
|---|
| 21 | X-ray scattering factors: |
|---|
| 22 | Symbol fa fb fc |
|---|
| 23 | --------------------------------------------------------------------------------------------------- |
|---|
| 24 | Ni 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630 66.34210 1.03410 |
|---|
| 25 | Ti 9.75950 7.35580 1.69910 1.90210 7.85080 0.50000 35.63380 116.10500 1.28070 |
|---|
| 26 | |
|---|
| 27 | Neutron scattering factors: |
|---|
| 28 | Symbol isotope mass b resonant terms |
|---|
| 29 | --------------------------------------------------------------------------------------------------- |
|---|
| 30 | Ni Nat. Abund. 58.700 1.030 |
|---|
| 31 | Ti Nat. Abund. 47.900 -0.337 |
|---|
| 32 | |
|---|
| 33 | Space Group: P m 3 m |
|---|
| 34 | The lattice is centrosymmetric primitive cubic |
|---|
| 35 | The Laue symmetry is m3m |
|---|
| 36 | The lattice point group is m3m |
|---|
| 37 | Multiplicity of a general site is 48 |
|---|
| 38 | The inversion center is located at 0,0,0 |
|---|
| 39 | |
|---|
| 40 | The equivalent positions are: |
|---|
| 41 | |
|---|
| 42 | ( 1) X, Y, Z |
|---|
| 43 | ( 2) Z, X, Y |
|---|
| 44 | ( 3) Y, Z, X |
|---|
| 45 | ( 4) X, Y, -Z |
|---|
| 46 | ( 5) -Z, X, Y |
|---|
| 47 | ( 6) Y, -Z, X |
|---|
| 48 | ( 7) -Z, X, -Y |
|---|
| 49 | ( 8) -Y, -Z, X |
|---|
| 50 | ( 9) Y, -Z, -X |
|---|
| 51 | (10) -X, Y, -Z |
|---|
| 52 | (11) -Z, -X, Y |
|---|
| 53 | (12) X, -Y, -Z |
|---|
| 54 | (13) Y, X, Z |
|---|
| 55 | (14) Z, Y, X |
|---|
| 56 | (15) X, Z, Y |
|---|
| 57 | (16) Y, X, -Z |
|---|
| 58 | (17) -Z, Y, X |
|---|
| 59 | (18) X, -Z, Y |
|---|
| 60 | (19) -Z, Y, -X |
|---|
| 61 | (20) -X, -Z, Y |
|---|
| 62 | (21) X, -Z, -Y |
|---|
| 63 | (22) -Y, X, -Z |
|---|
| 64 | (23) -Z, -Y, X |
|---|
| 65 | (24) Y, -X, -Z |
|---|
| 66 | |
|---|
| 67 | Atoms: |
|---|
| 68 | name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23 |
|---|
| 69 | --------------------------------------------------------------------------------------------------------------------------------------- |
|---|
| 70 | Ni1 Ni U 0.00000 0.00000 0.00000 1.000 m3m 1 I 0.03394 |
|---|
| 71 | Ti2 Ti U 0.50000 0.50000 0.50000 1.000 m3m 1 I 0.01189 |
|---|
| 72 | |
|---|
| 73 | Unit cell: a = 3.01000 b = 3.01000 c = 3.01000 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 27.271 Refine? False |
|---|
| 74 | |
|---|
| 75 | Spherical harmonics texture: Order:12 Refine? True |
|---|
| 76 | |
|---|
| 77 | SH omega: 0.0000 Refine? False SH chi: 0.0000 Refine? False SH phi: 0.0000 Refine? False |
|---|
| 78 | |
|---|
| 79 | Texture coefficients: |
|---|
| 80 | names : C(4,0,1) C(6,0,1) C(8,0,1) C(10,0,1) C(12,0,1) C(12,0,2) |
|---|
| 81 | values: -3.1876 -3.0199 1.7749 2.4519 0.0000 0.0000 |
|---|
| 82 | |
|---|
| 83 | Phase name: B19' |
|---|
| 84 | ======================================================================================================================================= |
|---|
| 85 | |
|---|
| 86 | X-ray scattering factors: |
|---|
| 87 | Symbol fa fb fc |
|---|
| 88 | --------------------------------------------------------------------------------------------------- |
|---|
| 89 | Ni 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630 66.34210 1.03410 |
|---|
| 90 | Ti 9.75950 7.35580 1.69910 1.90210 7.85080 0.50000 35.63380 116.10500 1.28070 |
|---|
| 91 | |
|---|
| 92 | Neutron scattering factors: |
|---|
| 93 | Symbol isotope mass b resonant terms |
|---|
| 94 | --------------------------------------------------------------------------------------------------- |
|---|
| 95 | Ni Nat. Abund. 58.700 1.030 |
|---|
| 96 | Ti Nat. Abund. 47.900 -0.337 |
|---|
| 97 | |
|---|
| 98 | Space Group: P 1 1 21/m |
|---|
| 99 | The lattice is centrosymmetric primitive monoclinic |
|---|
| 100 | The Laue symmetry is 2/m |
|---|
| 101 | The lattice point group is 2/m |
|---|
| 102 | Multiplicity of a general site is 4 |
|---|
| 103 | The unique monoclinic axis is c |
|---|
| 104 | The inversion center is located at 0,0,0 |
|---|
| 105 | |
|---|
| 106 | The equivalent positions are: |
|---|
| 107 | |
|---|
| 108 | ( 1) X, Y, Z |
|---|
| 109 | ( 2) -X, -Y, 1/2+Z |
|---|
| 110 | |
|---|
| 111 | Atoms: |
|---|
| 112 | name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23 |
|---|
| 113 | --------------------------------------------------------------------------------------------------------------------------------------- |
|---|
| 114 | Ni1 Ni XU 0.96718 0.81929 0.25000 1.000 m(z) 2 I 0.01075 |
|---|
| 115 | Ti2 Ti XU 0.57864 0.28654 0.25000 1.000 m(z) 2 I 0.00658 |
|---|
| 116 | |
|---|
| 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 |
|---|
| 118 | |
|---|
| 119 | Spherical harmonics texture: Order:10 Refine? True |
|---|
| 120 | |
|---|
| 121 | SH omega: 0.0000 Refine? False SH chi: 0.0000 Refine? False SH phi: 0.0000 Refine? False |
|---|
| 122 | |
|---|
| 123 | Texture coefficients: |
|---|
| 124 | names : C(2,0,-2) C(2,0,0) C(2,0,2) C(4,0,-4) C(4,0,-2) C(4,0,0) C(4,0,2) C(4,0,4) C(6,0,-6) C(6,0,-4) |
|---|
| 125 | values: -0.4110 -2.3377 -2.3211 -0.9089 0.2399 2.4046 2.1383 1.6210 1.8319 0.3496 |
|---|
| 126 | names : C(6,0,-2) C(6,0,0) C(6,0,2) C(6,0,4) C(6,0,6) C(8,0,-8) C(8,0,-6) C(8,0,-4) C(8,0,-2) C(8,0,0) |
|---|
| 127 | values: -0.0296 -1.9407 -0.3270 -1.2914 -0.9244 -0.1800 -0.8314 -0.6268 1.0222 0.9875 |
|---|
| 128 | names : C(8,0,2) C(8,0,4) C(8,0,6) C(8,0,8) C(10,0,-10) C(10,0,-8) C(10,0,-6) C(10,0,-4) C(10,0,-2) C(10,0,0) |
|---|
| 129 | values: 1.8160 0.5266 0.1542 -1.6975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 |
|---|
| 130 | names : C(10,0,2) C(10,0,4) C(10,0,6) C(10,0,8) C(10,0,10) |
|---|
| 131 | values: 0.0000 0.0000 0.0000 0.0000 0.0000 |
|---|
| 132 | |
|---|
| 133 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 |
|---|
| 134 | ======================================================================================================================================= |
|---|
| 135 | Phase fraction : 0.06183 Refine? True |
|---|
| 136 | Extinction coeff: 0.0000 Refine? False |
|---|
| 137 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 138 | |
|---|
| 139 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 140 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 141 | |
|---|
| 142 | Mustrain model: isotropic equatorial: 14444.8 Refine? True |
|---|
| 143 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 144 | |
|---|
| 145 | Hydrostatic/elastic strain: |
|---|
| 146 | names : D11 eA |
|---|
| 147 | values: 0.0005492 0 |
|---|
| 148 | refine: True False |
|---|
| 149 | Layer Displacement: 0.000 Refine? False |
|---|
| 150 | |
|---|
| 151 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 |
|---|
| 152 | ======================================================================================================================================= |
|---|
| 153 | Phase fraction : 0.0476 Refine? True |
|---|
| 154 | Extinction coeff: 0.0000 Refine? False |
|---|
| 155 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 156 | |
|---|
| 157 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 158 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 159 | |
|---|
| 160 | Mustrain model: isotropic equatorial: 13753.3 Refine? True |
|---|
| 161 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 162 | |
|---|
| 163 | Hydrostatic/elastic strain: |
|---|
| 164 | names : D11 eA |
|---|
| 165 | values: 0.0002609 0 |
|---|
| 166 | refine: True False |
|---|
| 167 | Layer Displacement: 0.000 Refine? False |
|---|
| 168 | |
|---|
| 169 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 |
|---|
| 170 | ======================================================================================================================================= |
|---|
| 171 | Phase fraction : 0.05378 Refine? True |
|---|
| 172 | Extinction coeff: 0.0000 Refine? False |
|---|
| 173 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 174 | |
|---|
| 175 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 176 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 177 | |
|---|
| 178 | Mustrain model: isotropic equatorial: 16822.4 Refine? True |
|---|
| 179 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 180 | |
|---|
| 181 | Hydrostatic/elastic strain: |
|---|
| 182 | names : D11 eA |
|---|
| 183 | values: -8.972e-05 0 |
|---|
| 184 | refine: True False |
|---|
| 185 | Layer Displacement: 0.000 Refine? False |
|---|
| 186 | |
|---|
| 187 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 |
|---|
| 188 | ======================================================================================================================================= |
|---|
| 189 | Phase fraction : 0.05724 Refine? True |
|---|
| 190 | Extinction coeff: 0.0000 Refine? False |
|---|
| 191 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 192 | |
|---|
| 193 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 194 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 195 | |
|---|
| 196 | Mustrain model: isotropic equatorial: 16745.7 Refine? True |
|---|
| 197 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 198 | |
|---|
| 199 | Hydrostatic/elastic strain: |
|---|
| 200 | names : D11 eA |
|---|
| 201 | values: -0.0004267 0 |
|---|
| 202 | refine: True False |
|---|
| 203 | Layer Displacement: 0.000 Refine? False |
|---|
| 204 | |
|---|
| 205 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 |
|---|
| 206 | ======================================================================================================================================= |
|---|
| 207 | Phase fraction : 0.05464 Refine? True |
|---|
| 208 | Extinction coeff: 0.0000 Refine? False |
|---|
| 209 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 210 | |
|---|
| 211 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 212 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 213 | |
|---|
| 214 | Mustrain model: isotropic equatorial: 19491.3 Refine? True |
|---|
| 215 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 216 | |
|---|
| 217 | Hydrostatic/elastic strain: |
|---|
| 218 | names : D11 eA |
|---|
| 219 | values: -0.00115 0 |
|---|
| 220 | refine: True False |
|---|
| 221 | Layer Displacement: 0.000 Refine? False |
|---|
| 222 | |
|---|
| 223 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 |
|---|
| 224 | ======================================================================================================================================= |
|---|
| 225 | Phase fraction : 0.05346 Refine? True |
|---|
| 226 | Extinction coeff: 0.0000 Refine? False |
|---|
| 227 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 228 | |
|---|
| 229 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 230 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 231 | |
|---|
| 232 | Mustrain model: isotropic equatorial: 13800.6 Refine? True |
|---|
| 233 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 234 | |
|---|
| 235 | Hydrostatic/elastic strain: |
|---|
| 236 | names : D11 eA |
|---|
| 237 | values: -0.00191 0 |
|---|
| 238 | refine: True False |
|---|
| 239 | Layer Displacement: 0.000 Refine? False |
|---|
| 240 | |
|---|
| 241 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 |
|---|
| 242 | ======================================================================================================================================= |
|---|
| 243 | Phase fraction : 0.04982 Refine? True |
|---|
| 244 | Extinction coeff: 0.0000 Refine? False |
|---|
| 245 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 246 | |
|---|
| 247 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 248 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 249 | |
|---|
| 250 | Mustrain model: isotropic equatorial: 12208.2 Refine? True |
|---|
| 251 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 252 | |
|---|
| 253 | Hydrostatic/elastic strain: |
|---|
| 254 | names : D11 eA |
|---|
| 255 | values: -0.002231 0 |
|---|
| 256 | refine: True False |
|---|
| 257 | Layer Displacement: 0.000 Refine? False |
|---|
| 258 | |
|---|
| 259 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 |
|---|
| 260 | ======================================================================================================================================= |
|---|
| 261 | Phase fraction : 0.04597 Refine? True |
|---|
| 262 | Extinction coeff: 0.0000 Refine? False |
|---|
| 263 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 264 | |
|---|
| 265 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 266 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 267 | |
|---|
| 268 | Mustrain model: isotropic equatorial: 13239.9 Refine? True |
|---|
| 269 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 270 | |
|---|
| 271 | Hydrostatic/elastic strain: |
|---|
| 272 | names : D11 eA |
|---|
| 273 | values: -0.002362 0 |
|---|
| 274 | refine: True False |
|---|
| 275 | Layer Displacement: 0.000 Refine? False |
|---|
| 276 | |
|---|
| 277 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 |
|---|
| 278 | ======================================================================================================================================= |
|---|
| 279 | Phase fraction : 0.04417 Refine? True |
|---|
| 280 | Extinction coeff: 0.0000 Refine? False |
|---|
| 281 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 282 | |
|---|
| 283 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 284 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 285 | |
|---|
| 286 | Mustrain model: isotropic equatorial: 12849.8 Refine? True |
|---|
| 287 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 288 | |
|---|
| 289 | Hydrostatic/elastic strain: |
|---|
| 290 | names : D11 eA |
|---|
| 291 | values: -0.002701 0 |
|---|
| 292 | refine: True False |
|---|
| 293 | Layer Displacement: 0.000 Refine? False |
|---|
| 294 | |
|---|
| 295 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 |
|---|
| 296 | ======================================================================================================================================= |
|---|
| 297 | Phase fraction : 0.06637 Refine? True |
|---|
| 298 | Extinction coeff: 0.0000 Refine? False |
|---|
| 299 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 300 | |
|---|
| 301 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 302 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 303 | |
|---|
| 304 | Mustrain model: isotropic equatorial: 12849.8 Refine? True |
|---|
| 305 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 306 | |
|---|
| 307 | Hydrostatic/elastic strain: |
|---|
| 308 | names : D11 eA |
|---|
| 309 | values: -0.002891 0 |
|---|
| 310 | refine: True False |
|---|
| 311 | Layer Displacement: 0.000 Refine? False |
|---|
| 312 | |
|---|
| 313 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 |
|---|
| 314 | ======================================================================================================================================= |
|---|
| 315 | Phase fraction : 0.06556 Refine? True |
|---|
| 316 | Extinction coeff: 0.0000 Refine? False |
|---|
| 317 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 318 | |
|---|
| 319 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 320 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 321 | |
|---|
| 322 | Mustrain model: isotropic equatorial: 22775.0 Refine? True |
|---|
| 323 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 324 | |
|---|
| 325 | Hydrostatic/elastic strain: |
|---|
| 326 | names : D11 D22 D33 D12 |
|---|
| 327 | values: 1.668e-05 -0.0003612 3.041e-05 6.374e-05 |
|---|
| 328 | refine: True True True True |
|---|
| 329 | Layer Displacement: 0.000 Refine? False |
|---|
| 330 | |
|---|
| 331 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 |
|---|
| 332 | ======================================================================================================================================= |
|---|
| 333 | Phase fraction : 0.05181 Refine? True |
|---|
| 334 | Extinction coeff: 0.0000 Refine? False |
|---|
| 335 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 336 | |
|---|
| 337 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 338 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 339 | |
|---|
| 340 | Mustrain model: isotropic equatorial: 23312.9 Refine? True |
|---|
| 341 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 342 | |
|---|
| 343 | Hydrostatic/elastic strain: |
|---|
| 344 | names : D11 D22 D33 D12 |
|---|
| 345 | values: -0.0001575 -0.0003048 -0.0001518 -2.861e-05 |
|---|
| 346 | refine: True True True True |
|---|
| 347 | Layer Displacement: 0.000 Refine? False |
|---|
| 348 | |
|---|
| 349 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 |
|---|
| 350 | ======================================================================================================================================= |
|---|
| 351 | Phase fraction : 0.04334 Refine? True |
|---|
| 352 | Extinction coeff: 0.0000 Refine? False |
|---|
| 353 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 354 | |
|---|
| 355 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 356 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 357 | |
|---|
| 358 | Mustrain model: isotropic equatorial: 23285.8 Refine? True |
|---|
| 359 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 360 | |
|---|
| 361 | Hydrostatic/elastic strain: |
|---|
| 362 | names : D11 D22 D33 D12 |
|---|
| 363 | values: -0.0005502 6.398e-05 -0.0002943 -0.0002759 |
|---|
| 364 | refine: True True True True |
|---|
| 365 | Layer Displacement: 0.000 Refine? False |
|---|
| 366 | |
|---|
| 367 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 |
|---|
| 368 | ======================================================================================================================================= |
|---|
| 369 | Phase fraction : 0.05073 Refine? True |
|---|
| 370 | Extinction coeff: 0.0000 Refine? False |
|---|
| 371 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 372 | |
|---|
| 373 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 374 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 375 | |
|---|
| 376 | Mustrain model: isotropic equatorial: 25476.2 Refine? True |
|---|
| 377 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 378 | |
|---|
| 379 | Hydrostatic/elastic strain: |
|---|
| 380 | names : D11 D22 D33 D12 |
|---|
| 381 | values: -0.0006785 -4.666e-05 -9.145e-05 -0.0005366 |
|---|
| 382 | refine: True True True True |
|---|
| 383 | Layer Displacement: 0.000 Refine? False |
|---|
| 384 | |
|---|
| 385 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 |
|---|
| 386 | ======================================================================================================================================= |
|---|
| 387 | Phase fraction : 0.05108 Refine? True |
|---|
| 388 | Extinction coeff: 0.0000 Refine? False |
|---|
| 389 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 390 | |
|---|
| 391 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 392 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 393 | |
|---|
| 394 | Mustrain model: isotropic equatorial: 20908.7 Refine? True |
|---|
| 395 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 396 | |
|---|
| 397 | Hydrostatic/elastic strain: |
|---|
| 398 | names : D11 D22 D33 D12 |
|---|
| 399 | values: -0.0003483 -6.345e-05 -0.0004969 0.0001948 |
|---|
| 400 | refine: True True True True |
|---|
| 401 | Layer Displacement: 0.000 Refine? False |
|---|
| 402 | |
|---|
| 403 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 |
|---|
| 404 | ======================================================================================================================================= |
|---|
| 405 | Phase fraction : 0.05155 Refine? True |
|---|
| 406 | Extinction coeff: 0.0000 Refine? False |
|---|
| 407 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 408 | |
|---|
| 409 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 410 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 411 | |
|---|
| 412 | Mustrain model: isotropic equatorial: 20588.8 Refine? True |
|---|
| 413 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 414 | |
|---|
| 415 | Hydrostatic/elastic strain: |
|---|
| 416 | names : D11 D22 D33 D12 |
|---|
| 417 | values: -0.0001578 -0.0002164 -0.0008214 0.0006683 |
|---|
| 418 | refine: True True True True |
|---|
| 419 | Layer Displacement: 0.000 Refine? False |
|---|
| 420 | |
|---|
| 421 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 |
|---|
| 422 | ======================================================================================================================================= |
|---|
| 423 | Phase fraction : 0.04879 Refine? True |
|---|
| 424 | Extinction coeff: 0.0000 Refine? False |
|---|
| 425 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 426 | |
|---|
| 427 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 428 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 429 | |
|---|
| 430 | Mustrain model: isotropic equatorial: 20311.4 Refine? True |
|---|
| 431 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 432 | |
|---|
| 433 | Hydrostatic/elastic strain: |
|---|
| 434 | names : D11 D22 D33 D12 |
|---|
| 435 | values: -0.0008132 -0.0003545 -0.0008455 9.326e-05 |
|---|
| 436 | refine: True True True True |
|---|
| 437 | Layer Displacement: 0.000 Refine? False |
|---|
| 438 | |
|---|
| 439 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 |
|---|
| 440 | ======================================================================================================================================= |
|---|
| 441 | Phase fraction : 0.03169 Refine? True |
|---|
| 442 | Extinction coeff: 0.0000 Refine? False |
|---|
| 443 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 444 | |
|---|
| 445 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 446 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 447 | |
|---|
| 448 | Mustrain model: isotropic equatorial: 20154.2 Refine? True |
|---|
| 449 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 450 | |
|---|
| 451 | Hydrostatic/elastic strain: |
|---|
| 452 | names : D11 D22 D33 D12 |
|---|
| 453 | values: -0.001176 -0.0004312 -0.001897 -0.0008723 |
|---|
| 454 | refine: True True True True |
|---|
| 455 | Layer Displacement: 0.000 Refine? False |
|---|
| 456 | |
|---|
| 457 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 |
|---|
| 458 | ======================================================================================================================================= |
|---|
| 459 | Phase fraction : 0.03989 Refine? True |
|---|
| 460 | Extinction coeff: 0.0000 Refine? False |
|---|
| 461 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 462 | |
|---|
| 463 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 464 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 465 | |
|---|
| 466 | Mustrain model: isotropic equatorial: 20442.5 Refine? True |
|---|
| 467 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 468 | |
|---|
| 469 | Hydrostatic/elastic strain: |
|---|
| 470 | names : D11 D22 D33 D12 |
|---|
| 471 | values: 0.001173 -0.0005309 -0.0009311 0.0002341 |
|---|
| 472 | refine: True True True True |
|---|
| 473 | Layer Displacement: 0.000 Refine? False |
|---|
| 474 | |
|---|
| 475 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 |
|---|
| 476 | ======================================================================================================================================= |
|---|
| 477 | Phase fraction : 0.05199 Refine? True |
|---|
| 478 | Extinction coeff: 0.0000 Refine? False |
|---|
| 479 | March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 |
|---|
| 480 | |
|---|
| 481 | Size model : isotropic equatorial: 1.000 Refine? False |
|---|
| 482 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 483 | |
|---|
| 484 | Mustrain model: isotropic equatorial: 21588.5 Refine? True |
|---|
| 485 | LG mixing coeff.: 1.0000 Refine? False |
|---|
| 486 | |
|---|
| 487 | Hydrostatic/elastic strain: |
|---|
| 488 | names : D11 D22 D33 D12 |
|---|
| 489 | values: 0.0002053 -0.0005428 0.001031 0.0003142 |
|---|
| 490 | refine: True True True True |
|---|
| 491 | Layer Displacement: 0.000 Refine? False |
|---|
| 492 | |
|---|
| 493 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 histogram Id: 0 |
|---|
| 494 | ======================================================================================================================================= |
|---|
| 495 | Instrument type: Debye-Scherrer |
|---|
| 496 | Histogram limits: 2.00 deg to 10.59 deg |
|---|
| 497 | |
|---|
| 498 | Sample Parameters: |
|---|
| 499 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00 |
|---|
| 500 | name : Scale Absorption DisplaceX DisplaceY |
|---|
| 501 | value : 1.0000 0.0000 0.0000 0.0000 |
|---|
| 502 | refine: False False False False |
|---|
| 503 | |
|---|
| 504 | Instrument Parameters: |
|---|
| 505 | name : Azimuth Lam Polariz. SH/L U V W X |
|---|
| 506 | value : 0.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 |
|---|
| 507 | refine: False False False False False False False |
|---|
| 508 | |
|---|
| 509 | name : Y Z Zero |
|---|
| 510 | value : 1.000000 0.000000 0.000000 |
|---|
| 511 | refine: False False False |
|---|
| 512 | |
|---|
| 513 | Background function: chebyschev-1 Refine? 1 |
|---|
| 514 | Coefficients: 121.385 0.325 5.801 |
|---|
| 515 | Fixed background file: ; mult: 1.000 Refine? False |
|---|
| 516 | |
|---|
| 517 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 histogram Id: 1 |
|---|
| 518 | ======================================================================================================================================= |
|---|
| 519 | Instrument type: Debye-Scherrer |
|---|
| 520 | Histogram limits: 2.00 deg to 10.59 deg |
|---|
| 521 | |
|---|
| 522 | Sample Parameters: |
|---|
| 523 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00 |
|---|
| 524 | name : Scale Absorption DisplaceX DisplaceY |
|---|
| 525 | value : 1.0000 0.0000 0.0000 0.0000 |
|---|
| 526 | refine: False False False False |
|---|
| 527 | |
|---|
| 528 | Instrument Parameters: |
|---|
| 529 | name : Azimuth Lam Polariz. SH/L U V W X |
|---|
| 530 | value : 10.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 |
|---|
| 531 | refine: False False False False False False False |
|---|
| 532 | |
|---|
| 533 | name : Y Z Zero |
|---|
| 534 | value : 1.000000 0.000000 0.000000 |
|---|
| 535 | refine: False False False |
|---|
| 536 | |
|---|
| 537 | Background function: chebyschev-1 Refine? 1 |
|---|
| 538 | Coefficients: 122.053 -0.867 2.184 |
|---|
| 539 | Fixed background file: ; mult: 1.000 Refine? False |
|---|
| 540 | |
|---|
| 541 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 histogram Id: 2 |
|---|
| 542 | ======================================================================================================================================= |
|---|
| 543 | Instrument type: Debye-Scherrer |
|---|
| 544 | Histogram limits: 2.00 deg to 10.59 deg |
|---|
| 545 | |
|---|
| 546 | Sample Parameters: |
|---|
| 547 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00 |
|---|
| 548 | name : Scale Absorption DisplaceX DisplaceY |
|---|
| 549 | value : 1.0000 0.0000 0.0000 0.0000 |
|---|
| 550 | refine: False False False False |
|---|
| 551 | |
|---|
| 552 | Instrument Parameters: |
|---|
| 553 | name : Azimuth Lam Polariz. SH/L U V W X |
|---|
| 554 | value : 20.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 |
|---|
| 555 | refine: False False False False False False False |
|---|
| 556 | |
|---|
| 557 | name : Y Z Zero |
|---|
| 558 | value : 1.000000 0.000000 0.000000 |
|---|
| 559 | refine: False False False |
|---|
| 560 | |
|---|
| 561 | Background function: chebyschev-1 Refine? 1 |
|---|
| 562 | Coefficients: 121.288 -0.204 0.745 |
|---|
| 563 | Fixed background file: ; mult: 1.000 Refine? False |
|---|
| 564 | |
|---|
| 565 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 histogram Id: 3 |
|---|
| 566 | ======================================================================================================================================= |
|---|
| 567 | Instrument type: Debye-Scherrer |
|---|
| 568 | Histogram limits: 2.00 deg to 10.59 deg |
|---|
| 569 | |
|---|
| 570 | Sample Parameters: |
|---|
| 571 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00 |
|---|
| 572 | name : Scale Absorption DisplaceX DisplaceY |
|---|
| 573 | value : 1.0000 0.0000 0.0000 0.0000 |
|---|
| 574 | refine: False False False False |
|---|
| 575 | |
|---|
| 576 | Instrument Parameters: |
|---|
| 577 | name : Azimuth Lam Polariz. SH/L U V W X |
|---|
| 578 | value : 30.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 |
|---|
| 579 | refine: False False False False False False False |
|---|
| 580 | |
|---|
| 581 | name : Y Z Zero |
|---|
| 582 | value : 1.000000 0.000000 0.000000 |
|---|
| 583 | refine: False False False |
|---|
| 584 | |
|---|
| 585 | Background function: chebyschev-1 Refine? 1 |
|---|
| 586 | Coefficients: 117.458 -4.257 0.684 |
|---|
| 587 | Fixed background file: ; mult: 1.000 Refine? False |
|---|
| 588 | |
|---|
| 589 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 histogram Id: 4 |
|---|
| 590 | ======================================================================================================================================= |
|---|
| 591 | Instrument type: Debye-Scherrer |
|---|
| 592 | Histogram limits: 2.00 deg to 10.59 deg |
|---|
| 593 | |
|---|
| 594 | Sample Parameters: |
|---|
| 595 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00 |
|---|
| 596 | name : Scale Absorption DisplaceX DisplaceY |
|---|
| 597 | value : 1.0000 0.0000 0.0000 0.0000 |
|---|
| 598 | refine: False False False False |
|---|
| 599 | |
|---|
| 600 | Instrument Parameters: |
|---|
| 601 | name : Azimuth Lam Polariz. SH/L U V W X |
|---|
| 602 | value : 40.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 |
|---|
| 603 | refine: False False False False False False False |
|---|
| 604 | |
|---|
| 605 | name : Y Z Zero |
|---|
| 606 | value : 1.000000 0.000000 0.000000 |
|---|
| 607 | refine: False False False |
|---|
| 608 | |
|---|
| 609 | Background function: chebyschev-1 Refine? 1 |
|---|
| 610 | Coefficients: 114.023 -5.656 2.151 |
|---|
| 611 | Fixed background file: ; mult: 1.000 Refine? False |
|---|
| 612 | |
|---|
| 613 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 histogram Id: 5 |
|---|
| 614 | ======================================================================================================================================= |
|---|
| 615 | Instrument type: Debye-Scherrer |
|---|
| 616 | Histogram limits: 2.00 deg to 10.59 deg |
|---|
| 617 | |
|---|
| 618 | Sample Parameters: |
|---|
| 619 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00 |
|---|
| 620 | name : Scale Absorption DisplaceX DisplaceY |
|---|
| 621 | value : 1.0000 0.0000 0.0000 0.0000 |
|---|
| 622 | refine: False False False False |
|---|
| 623 | |
|---|
| 624 | Instrument Parameters: |
|---|
| 625 | name : Azimuth Lam Polariz. SH/L U V W X |
|---|
| 626 | value : 50.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 |
|---|
| 627 | refine: False False False False False False False |
|---|
| 628 | |
|---|
| 629 | name : Y Z Zero |
|---|
| 630 | value : 1.000000 0.000000 0.000000 |
|---|
| 631 | refine: False False False |
|---|
| 632 | |
|---|
| 633 | Background function: chebyschev-1 Refine? 1 |
|---|
| 634 | Coefficients: 111.857 -6.654 4.183 |
|---|
| 635 | Fixed background file: ; mult: 1.000 Refine? False |
|---|
| 636 | |
|---|
| 637 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 histogram Id: 6 |
|---|
| 638 | ======================================================================================================================================= |
|---|
| 639 | Instrument type: Debye-Scherrer |
|---|
| 640 | Histogram limits: 2.00 deg to 10.59 deg |
|---|
| 641 | |
|---|
| 642 | Sample Parameters: |
|---|
| 643 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00 |
|---|
| 644 | name : Scale Absorption DisplaceX DisplaceY |
|---|
| 645 | value : 1.0000 0.0000 0.0000 0.0000 |
|---|
| 646 | refine: False False False False |
|---|
| 647 | |
|---|
| 648 | Instrument Parameters: |
|---|
| 649 | name : Azimuth Lam Polariz. SH/L U V W X |
|---|
| 650 | value : 60.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 |
|---|
| 651 | refine: False False False False False False False |
|---|
| 652 | |
|---|
| 653 | name : Y Z Zero |
|---|
| 654 | value : 1.000000 0.000000 0.000000 |
|---|
| 655 | refine: False False False |
|---|
| 656 | |
|---|
| 657 | Background function: chebyschev-1 Refine? 1 |
|---|
| 658 | Coefficients: 109.252 -8.052 3.291 |
|---|
| 659 | Fixed background file: ; mult: 1.000 Refine? False |
|---|
| 660 | |
|---|
| 661 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 histogram Id: 7 |
|---|
| 662 | ======================================================================================================================================= |
|---|
| 663 | Instrument type: Debye-Scherrer |
|---|
| 664 | Histogram limits: 2.00 deg to 10.59 deg |
|---|
| 665 | |
|---|
| 666 | Sample Parameters: |
|---|
| 667 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00 |
|---|
| 668 | name : Scale Absorption DisplaceX DisplaceY |
|---|
| 669 | value : 1.0000 0.0000 0.0000 0.0000 |
|---|
| 670 | refine: False False False False |
|---|
| 671 | |
|---|
| 672 | Instrument Parameters: |
|---|
| 673 | name : Azimuth Lam Polariz. SH/L U V W X |
|---|
| 674 | value : 70.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 |
|---|
| 675 | refine: False False False False False False False |
|---|
| 676 | |
|---|
| 677 | name : Y Z Zero |
|---|
| 678 | value : 1.000000 0.000000 0.000000 |
|---|
| 679 | refine: False False False |
|---|
| 680 | |
|---|
| 681 | Background function: chebyschev-1 Refine? 1 |
|---|
| 682 | Coefficients: 108.973 -4.780 -1.920 |
|---|
| 683 | Fixed background file: ; mult: 1.000 Refine? False |
|---|
| 684 | |
|---|
| 685 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 histogram Id: 8 |
|---|
| 686 | ======================================================================================================================================= |
|---|
| 687 | Instrument type: Debye-Scherrer |
|---|
| 688 | Histogram limits: 2.00 deg to 10.59 deg |
|---|
| 689 | |
|---|
| 690 | Sample Parameters: |
|---|
| 691 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00 |
|---|
| 692 | name : Scale Absorption DisplaceX DisplaceY |
|---|
| 693 | value : 1.0000 0.0000 0.0000 0.0000 |
|---|
| 694 | refine: False False False False |
|---|
| 695 | |
|---|
| 696 | Instrument Parameters: |
|---|
| 697 | name : Azimuth Lam Polariz. SH/L U V W X |
|---|
| 698 | value : 80.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 |
|---|
| 699 | refine: False False False False False False False |
|---|
| 700 | |
|---|
| 701 | name : Y Z Zero |
|---|
| 702 | value : 1.000000 0.000000 0.000000 |
|---|
| 703 | refine: False False False |
|---|
| 704 | |
|---|
| 705 | Background function: chebyschev-1 Refine? 1 |
|---|
| 706 | Coefficients: 103.750 -7.169 -8.691 |
|---|
| 707 | Fixed background file: ; mult: 1.000 Refine? False |
|---|
| 708 | |
|---|
| 709 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 histogram Id: 9 |
|---|
| 710 | ======================================================================================================================================= |
|---|
| 711 | Instrument type: Debye-Scherrer |
|---|
| 712 | Histogram limits: 2.00 deg to 10.59 deg |
|---|
| 713 | |
|---|
| 714 | Sample Parameters: |
|---|
| 715 | Goniometer omega = 0.00, chi = 90.00, phi = 0.00 |
|---|
| 716 | name : Scale Absorption DisplaceX DisplaceY |
|---|
| 717 | value : 1.0000 0.0000 0.0000 0.0000 |
|---|
| 718 | refine: False False False False |
|---|
| 719 | |
|---|
| 720 | Instrument Parameters: |
|---|
| 721 | name : Azimuth Lam Polariz. SH/L U V W X |
|---|
| 722 | value : 90.000000 0.177000 0.990000 0.000500 1.000000 -0.100000 0.400000 0.300000 |
|---|
| 723 | refine: False False False False False False False |
|---|
| 724 | |
|---|
| 725 | name : Y Z Zero |
|---|
| 726 | value : 1.000000 0.000000 0.000000 |
|---|
| 727 | refine: False False False |
|---|
| 728 | |
|---|
| 729 | Background function: chebyschev-1 Refine? 1 |
|---|
| 730 | Coefficients: 100.398 -10.466 -8.668 |
|---|
| 731 | Fixed background file: ; mult: 1.000 Refine? False |
|---|
| 732 | |
|---|
| 733 | Refinement results: |
|---|
| 734 | --------------------------------------------------------------------------------------------------------------------------------------- |
|---|
| 735 | Number of function calls: 7 No. of observations: 15000 No. of parameters: 169 User rejected: 0 Sp. gp. extinct: 0 |
|---|
| 736 | Refinement time = 31.824s, 7.956s/cycle, for 4 cycles |
|---|
| 737 | wR = 7.96%, chi**2 = 14802.8, GOF = 1.00 |
|---|
| 738 | |
|---|
| 739 | Phases: |
|---|
| 740 | Result for phase: B2 |
|---|
| 741 | ======================================================================================================================================= |
|---|
| 742 | |
|---|
| 743 | Atoms: |
|---|
| 744 | name x y z frac Uiso U11 U22 U33 U12 U13 U23 |
|---|
| 745 | --------------------------------------------------------------------------------------------------------------------------------------- |
|---|
| 746 | Ni1 Ni: |
|---|
| 747 | values: 0.00000 0.00000 0.00000 1.000 0.03542 |
|---|
| 748 | sig : 0.00141 |
|---|
| 749 | Ti2 Ti: |
|---|
| 750 | values: 0.50000 0.50000 0.50000 1.000 0.01292 |
|---|
| 751 | sig : 0.00120 |
|---|
| 752 | |
|---|
| 753 | Density: 6.4909 g/cm**3 |
|---|
| 754 | |
|---|
| 755 | Spherical harmonics texture: Order: 12 |
|---|
| 756 | names : omega chi phi |
|---|
| 757 | values: 0.000 0.000 0.000 |
|---|
| 758 | esds : |
|---|
| 759 | |
|---|
| 760 | Texture coefficients: |
|---|
| 761 | names : C(4,0,1) C(6,0,1) C(8,0,1) C(10,0,1) C(12,0,1) C(12,0,2) |
|---|
| 762 | values: -3.199 -3.404 1.650 2.109 -0.526 0.848 |
|---|
| 763 | esds : 0.034 0.035 0.036 0.098 0.065 0.085 |
|---|
| 764 | Texture index J = 3.440(37) Result for phase: B19' |
|---|
| 765 | ======================================================================================================================================= |
|---|
| 766 | |
|---|
| 767 | Atoms: |
|---|
| 768 | name x y z frac Uiso U11 U22 U33 U12 U13 U23 |
|---|
| 769 | --------------------------------------------------------------------------------------------------------------------------------------- |
|---|
| 770 | Ni1 Ni: |
|---|
| 771 | values: 0.96901 0.81931 0.25000 1.000 0.00842 |
|---|
| 772 | sig : 0.00058 0.00022 0.00054 |
|---|
| 773 | Ti2 Ti: |
|---|
| 774 | values: 0.58029 0.28592 0.25000 1.000 0.00623 |
|---|
| 775 | sig : 0.00063 0.00034 0.00069 |
|---|
| 776 | |
|---|
| 777 | Density: 6.4445 g/cm**3 |
|---|
| 778 | |
|---|
| 779 | Spherical harmonics texture: Order: 10 |
|---|
| 780 | names : omega chi phi |
|---|
| 781 | values: 0.000 0.000 0.000 |
|---|
| 782 | esds : |
|---|
| 783 | |
|---|
| 784 | Texture coefficients: |
|---|
| 785 | names : C(2,0,-2) C(2,0,0) C(2,0,2) C(4,0,-4) C(4,0,-2) C(4,0,0) C(4,0,2) C(4,0,4) C(6,0,-6) C(6,0,-4) |
|---|
| 786 | values: -0.402 -2.279 -2.310 -1.024 0.179 2.505 2.019 1.563 1.877 0.529 |
|---|
| 787 | esds : 0.013 0.015 0.026 0.036 0.026 0.020 0.051 0.030 0.067 0.048 |
|---|
| 788 | names : C(6,0,-2) C(6,0,0) C(6,0,2) C(6,0,4) C(6,0,6) C(8,0,-8) C(8,0,-6) C(8,0,-4) C(8,0,-2) C(8,0,0) |
|---|
| 789 | values: -0.082 -1.964 -0.479 -1.283 -0.845 -0.183 -0.846 -0.773 0.927 1.574 |
|---|
| 790 | esds : 0.036 0.023 0.063 0.034 0.069 0.060 0.074 0.077 0.071 0.032 |
|---|
| 791 | names : C(8,0,2) C(8,0,4) C(8,0,6) C(8,0,8) C(10,0,-10) C(10,0,-8) C(10,0,-6) C(10,0,-4) C(10,0,-2) C(10,0,0) |
|---|
| 792 | values: 1.417 0.638 0.201 -1.887 0.466 0.164 0.837 1.420 0.558 -0.910 |
|---|
| 793 | esds : 0.090 0.063 0.079 0.077 0.138 0.056 0.127 0.119 0.095 0.029 |
|---|
| 794 | names : C(10,0,2) C(10,0,4) C(10,0,6) C(10,0,8) C(10,0,10) |
|---|
| 795 | values: -1.659 -0.761 -0.722 -0.596 -0.524 |
|---|
| 796 | esds : 0.136 0.070 0.131 0.071 0.102 |
|---|
| 797 | Texture index J = 6.507(62) |
|---|
| 798 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 |
|---|
| 799 | ======================================================================================================================================= |
|---|
| 800 | Final refinement RF, RF^2 = 7.28%, 8.25% on 9 reflections |
|---|
| 801 | Durbin-Watson statistic = 0.255 |
|---|
| 802 | Bragg intensity sum = 1.92e+04 |
|---|
| 803 | Phase fraction : 0.057097, sig 0.00063205 Weight fraction : 0.30561, sig 0.00338 |
|---|
| 804 | |
|---|
| 805 | Mustrain model: isotropic |
|---|
| 806 | equatorial: 14179.3, sig: 208.7 LG mix coeff.: 1.0000 |
|---|
| 807 | |
|---|
| 808 | Hydrostatic/elastic strain: |
|---|
| 809 | name : D11 eA |
|---|
| 810 | value : 0.0005425 0 |
|---|
| 811 | sig : 9.11e-06 |
|---|
| 812 | |
|---|
| 813 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 |
|---|
| 814 | ======================================================================================================================================= |
|---|
| 815 | Final refinement RF, RF^2 = 4.85%, 7.09% on 9 reflections |
|---|
| 816 | Durbin-Watson statistic = 0.125 |
|---|
| 817 | Bragg intensity sum = 1.11e+04 |
|---|
| 818 | Phase fraction : 0.04991, sig 0.00069969 Weight fraction : 0.32788, sig 0.00460 |
|---|
| 819 | |
|---|
| 820 | Mustrain model: isotropic |
|---|
| 821 | equatorial: 13755.6, sig: 289.2 LG mix coeff.: 1.0000 |
|---|
| 822 | |
|---|
| 823 | Hydrostatic/elastic strain: |
|---|
| 824 | name : D11 eA |
|---|
| 825 | value : 0.0002611 0 |
|---|
| 826 | sig : 1.216e-05 |
|---|
| 827 | |
|---|
| 828 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 |
|---|
| 829 | ======================================================================================================================================= |
|---|
| 830 | Final refinement RF, RF^2 = 5.99%, 8.08% on 9 reflections |
|---|
| 831 | Durbin-Watson statistic = 0.050 |
|---|
| 832 | Bragg intensity sum = 6.51e+03 |
|---|
| 833 | Phase fraction : 0.065028, sig 0.0019021 Weight fraction : 0.42480, sig 0.01243 |
|---|
| 834 | |
|---|
| 835 | Mustrain model: isotropic |
|---|
| 836 | equatorial: 18072.1, sig: 649.5 LG mix coeff.: 1.0000 |
|---|
| 837 | |
|---|
| 838 | Hydrostatic/elastic strain: |
|---|
| 839 | name : D11 eA |
|---|
| 840 | value : -4.972e-05 0 |
|---|
| 841 | sig : 2.441e-05 |
|---|
| 842 | |
|---|
| 843 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 |
|---|
| 844 | ======================================================================================================================================= |
|---|
| 845 | Final refinement RF, RF^2 = 6.97%, 10.54% on 9 reflections |
|---|
| 846 | Durbin-Watson statistic = 0.051 |
|---|
| 847 | Bragg intensity sum = 6.72e+03 |
|---|
| 848 | Phase fraction : 0.055424, sig 0.0015704 Weight fraction : 0.35969, sig 0.01019 |
|---|
| 849 | |
|---|
| 850 | Mustrain model: isotropic |
|---|
| 851 | equatorial: 17378.5, sig: 628.6 LG mix coeff.: 1.0000 |
|---|
| 852 | |
|---|
| 853 | Hydrostatic/elastic strain: |
|---|
| 854 | name : D11 eA |
|---|
| 855 | value : -0.0004546 0 |
|---|
| 856 | sig : 2.376e-05 |
|---|
| 857 | |
|---|
| 858 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 |
|---|
| 859 | ======================================================================================================================================= |
|---|
| 860 | Final refinement RF, RF^2 = 2.86%, 4.06% on 9 reflections |
|---|
| 861 | Durbin-Watson statistic = 0.126 |
|---|
| 862 | Bragg intensity sum = 1.06e+04 |
|---|
| 863 | Phase fraction : 0.060502, sig 0.001342 Weight fraction : 0.36836, sig 0.00817 |
|---|
| 864 | |
|---|
| 865 | Mustrain model: isotropic |
|---|
| 866 | equatorial: 18192.6, sig: 465.4 LG mix coeff.: 1.0000 |
|---|
| 867 | |
|---|
| 868 | Hydrostatic/elastic strain: |
|---|
| 869 | name : D11 eA |
|---|
| 870 | value : -0.001116 0 |
|---|
| 871 | sig : 1.775e-05 |
|---|
| 872 | |
|---|
| 873 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 |
|---|
| 874 | ======================================================================================================================================= |
|---|
| 875 | Final refinement RF, RF^2 = 4.05%, 4.95% on 9 reflections |
|---|
| 876 | Durbin-Watson statistic = 0.100 |
|---|
| 877 | Bragg intensity sum = 1.34e+04 |
|---|
| 878 | Phase fraction : 0.053625, sig 0.00066781 Weight fraction : 0.35361, sig 0.00440 |
|---|
| 879 | |
|---|
| 880 | Mustrain model: isotropic |
|---|
| 881 | equatorial: 14279.1, sig: 271.4 LG mix coeff.: 1.0000 |
|---|
| 882 | |
|---|
| 883 | Hydrostatic/elastic strain: |
|---|
| 884 | name : D11 eA |
|---|
| 885 | value : -0.001913 0 |
|---|
| 886 | sig : 1.121e-05 |
|---|
| 887 | |
|---|
| 888 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 |
|---|
| 889 | ======================================================================================================================================= |
|---|
| 890 | Final refinement RF, RF^2 = 7.13%, 8.46% on 9 reflections |
|---|
| 891 | Durbin-Watson statistic = 0.075 |
|---|
| 892 | Bragg intensity sum = 1.14e+04 |
|---|
| 893 | Phase fraction : 0.043266, sig 0.0006113 Weight fraction : 0.31370, sig 0.00443 |
|---|
| 894 | |
|---|
| 895 | Mustrain model: isotropic |
|---|
| 896 | equatorial: 12229.0, sig: 242.1 LG mix coeff.: 1.0000 |
|---|
| 897 | |
|---|
| 898 | Hydrostatic/elastic strain: |
|---|
| 899 | name : D11 eA |
|---|
| 900 | value : -0.002238 0 |
|---|
| 901 | sig : 1.029e-05 |
|---|
| 902 | |
|---|
| 903 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 |
|---|
| 904 | ======================================================================================================================================= |
|---|
| 905 | Final refinement RF, RF^2 = 14.26%, 22.29% on 9 reflections |
|---|
| 906 | Durbin-Watson statistic = 0.095 |
|---|
| 907 | Bragg intensity sum = 8.79e+03 |
|---|
| 908 | Phase fraction : 0.055538, sig 0.0011673 Weight fraction : 0.45134, sig 0.00949 |
|---|
| 909 | |
|---|
| 910 | Mustrain model: isotropic |
|---|
| 911 | equatorial: 12884.2, sig: 300.4 LG mix coeff.: 1.0000 |
|---|
| 912 | |
|---|
| 913 | Hydrostatic/elastic strain: |
|---|
| 914 | name : D11 eA |
|---|
| 915 | value : -0.00235 0 |
|---|
| 916 | sig : 1.238e-05 |
|---|
| 917 | |
|---|
| 918 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 |
|---|
| 919 | ======================================================================================================================================= |
|---|
| 920 | Final refinement RF, RF^2 = 13.94%, 25.43% on 9 reflections |
|---|
| 921 | Durbin-Watson statistic = 0.122 |
|---|
| 922 | Bragg intensity sum = 6.64e+03 |
|---|
| 923 | Phase fraction : 0.052074, sig 0.0014434 Weight fraction : 0.39622, sig 0.01098 |
|---|
| 924 | |
|---|
| 925 | Mustrain model: isotropic |
|---|
| 926 | equatorial: 13206.4, sig: 380.2 LG mix coeff.: 1.0000 |
|---|
| 927 | |
|---|
| 928 | Hydrostatic/elastic strain: |
|---|
| 929 | name : D11 eA |
|---|
| 930 | value : -0.002691 0 |
|---|
| 931 | sig : 1.529e-05 |
|---|
| 932 | |
|---|
| 933 | Phase: B2 in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 |
|---|
| 934 | ======================================================================================================================================= |
|---|
| 935 | Final refinement RF, RF^2 = 3.46%, 6.80% on 9 reflections |
|---|
| 936 | Durbin-Watson statistic = 0.150 |
|---|
| 937 | Bragg intensity sum = 7.68e+03 |
|---|
| 938 | Phase fraction : 0.046479, sig 0.0015113 Weight fraction : 0.31498, sig 0.01024 |
|---|
| 939 | |
|---|
| 940 | Mustrain model: isotropic |
|---|
| 941 | equatorial: 12504.6, sig: 345.2 LG mix coeff.: 1.0000 |
|---|
| 942 | |
|---|
| 943 | Hydrostatic/elastic strain: |
|---|
| 944 | name : D11 eA |
|---|
| 945 | value : -0.002902 0 |
|---|
| 946 | sig : 1.351e-05 |
|---|
| 947 | |
|---|
| 948 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 |
|---|
| 949 | ======================================================================================================================================= |
|---|
| 950 | Final refinement RF, RF^2 = 11.99%, 47.47% on 74 reflections |
|---|
| 951 | Durbin-Watson statistic = 0.255 |
|---|
| 952 | Bragg intensity sum = 3.83e+04 |
|---|
| 953 | Phase fraction : 0.064867, sig 0.00059784 Weight fraction : 0.69439, sig 0.00640 |
|---|
| 954 | |
|---|
| 955 | Mustrain model: isotropic |
|---|
| 956 | equatorial: 23064.6, sig: 272.8 LG mix coeff.: 1.0000 |
|---|
| 957 | |
|---|
| 958 | Hydrostatic/elastic strain: |
|---|
| 959 | name : D11 D22 D33 D12 |
|---|
| 960 | value : 0.0001873 -0.0009977 4.585e-05 0.0004763 |
|---|
| 961 | sig : 7.468e-05 8.088e-05 9.309e-06 7.909e-05 |
|---|
| 962 | |
|---|
| 963 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 |
|---|
| 964 | ======================================================================================================================================= |
|---|
| 965 | Final refinement RF, RF^2 = 11.58%, 16.08% on 74 reflections |
|---|
| 966 | Durbin-Watson statistic = 0.125 |
|---|
| 967 | Bragg intensity sum = 2.67e+04 |
|---|
| 968 | Phase fraction : 0.051155, sig 0.00051637 Weight fraction : 0.67212, sig 0.00678 |
|---|
| 969 | |
|---|
| 970 | Mustrain model: isotropic |
|---|
| 971 | equatorial: 23364.7, sig: 364.2 LG mix coeff.: 1.0000 |
|---|
| 972 | |
|---|
| 973 | Hydrostatic/elastic strain: |
|---|
| 974 | name : D11 D22 D33 D12 |
|---|
| 975 | value : -0.0002163 -0.0002575 -0.0001542 -3.22e-05 |
|---|
| 976 | sig : 8.754e-05 0.0001118 1.328e-05 8.937e-05 |
|---|
| 977 | |
|---|
| 978 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 |
|---|
| 979 | ======================================================================================================================================= |
|---|
| 980 | Final refinement RF, RF^2 = 13.29%, 18.64% on 74 reflections |
|---|
| 981 | Durbin-Watson statistic = 0.050 |
|---|
| 982 | Bragg intensity sum = 1.83e+04 |
|---|
| 983 | Phase fraction : 0.044025, sig 0.00073505 Weight fraction : 0.57520, sig 0.00960 |
|---|
| 984 | |
|---|
| 985 | Mustrain model: isotropic |
|---|
| 986 | equatorial: 23521.5, sig: 584.6 LG mix coeff.: 1.0000 |
|---|
| 987 | |
|---|
| 988 | Hydrostatic/elastic strain: |
|---|
| 989 | name : D11 D22 D33 D12 |
|---|
| 990 | value : -0.0006388 7.699e-06 -0.0002531 -0.0004265 |
|---|
| 991 | sig : 8.002e-05 7.424e-05 3.581e-05 6.009e-05 |
|---|
| 992 | |
|---|
| 993 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 |
|---|
| 994 | ======================================================================================================================================= |
|---|
| 995 | Final refinement RF, RF^2 = 10.83%, 35.27% on 74 reflections |
|---|
| 996 | Durbin-Watson statistic = 0.051 |
|---|
| 997 | Bragg intensity sum = 2.07e+04 |
|---|
| 998 | Phase fraction : 0.049331, sig 0.00076312 Weight fraction : 0.64031, sig 0.00991 |
|---|
| 999 | |
|---|
| 1000 | Mustrain model: isotropic |
|---|
| 1001 | equatorial: 23990.2, sig: 519.8 LG mix coeff.: 1.0000 |
|---|
| 1002 | |
|---|
| 1003 | Hydrostatic/elastic strain: |
|---|
| 1004 | name : D11 D22 D33 D12 |
|---|
| 1005 | value : -0.0006022 -2.063e-05 -0.0001229 -0.000385 |
|---|
| 1006 | sig : 7.72e-05 5.504e-05 5.752e-05 6.689e-05 |
|---|
| 1007 | |
|---|
| 1008 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 |
|---|
| 1009 | ======================================================================================================================================= |
|---|
| 1010 | Final refinement RF, RF^2 = 6.21%, 7.59% on 74 reflections |
|---|
| 1011 | Durbin-Watson statistic = 0.126 |
|---|
| 1012 | Bragg intensity sum = 2.72e+04 |
|---|
| 1013 | Phase fraction : 0.051872, sig 0.00061979 Weight fraction : 0.63164, sig 0.00755 |
|---|
| 1014 | |
|---|
| 1015 | Mustrain model: isotropic |
|---|
| 1016 | equatorial: 21030.3, sig: 357.3 LG mix coeff.: 1.0000 |
|---|
| 1017 | |
|---|
| 1018 | Hydrostatic/elastic strain: |
|---|
| 1019 | name : D11 D22 D33 D12 |
|---|
| 1020 | value : -0.0002152 -9.292e-05 -0.0004872 0.0002642 |
|---|
| 1021 | sig : 8.173e-05 3.252e-05 4.444e-05 7.187e-05 |
|---|
| 1022 | |
|---|
| 1023 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 |
|---|
| 1024 | ======================================================================================================================================= |
|---|
| 1025 | Final refinement RF, RF^2 = 7.99%, 18.26% on 74 reflections |
|---|
| 1026 | Durbin-Watson statistic = 0.100 |
|---|
| 1027 | Bragg intensity sum = 2.95e+04 |
|---|
| 1028 | Phase fraction : 0.049013, sig 0.0005333 Weight fraction : 0.64639, sig 0.00703 |
|---|
| 1029 | |
|---|
| 1030 | Mustrain model: isotropic |
|---|
| 1031 | equatorial: 20661.8, sig: 303.3 LG mix coeff.: 1.0000 |
|---|
| 1032 | |
|---|
| 1033 | Hydrostatic/elastic strain: |
|---|
| 1034 | name : D11 D22 D33 D12 |
|---|
| 1035 | value : -0.0001417 -0.000234 -0.0007861 0.0007096 |
|---|
| 1036 | sig : 8.82e-05 1.449e-05 4.149e-05 6.556e-05 |
|---|
| 1037 | |
|---|
| 1038 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 |
|---|
| 1039 | ======================================================================================================================================= |
|---|
| 1040 | Final refinement RF, RF^2 = 12.53%, 43.07% on 74 reflections |
|---|
| 1041 | Durbin-Watson statistic = 0.075 |
|---|
| 1042 | Bragg intensity sum = 2.82e+04 |
|---|
| 1043 | Phase fraction : 0.047327, sig 0.00048662 Weight fraction : 0.68630, sig 0.00706 |
|---|
| 1044 | |
|---|
| 1045 | Mustrain model: isotropic |
|---|
| 1046 | equatorial: 20550.9, sig: 304.8 LG mix coeff.: 1.0000 |
|---|
| 1047 | |
|---|
| 1048 | Hydrostatic/elastic strain: |
|---|
| 1049 | name : D11 D22 D33 D12 |
|---|
| 1050 | value : -0.0009978 -0.0003691 -0.0007129 3.113e-05 |
|---|
| 1051 | sig : 0.0001079 9.121e-06 5.079e-05 7.753e-05 |
|---|
| 1052 | |
|---|
| 1053 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 |
|---|
| 1054 | ======================================================================================================================================= |
|---|
| 1055 | Final refinement RF, RF^2 = 20.02%, 40.69% on 74 reflections |
|---|
| 1056 | Durbin-Watson statistic = 0.095 |
|---|
| 1057 | Bragg intensity sum = 1.93e+04 |
|---|
| 1058 | Phase fraction : 0.033757, sig 0.00043806 Weight fraction : 0.54866, sig 0.00712 |
|---|
| 1059 | |
|---|
| 1060 | Mustrain model: isotropic |
|---|
| 1061 | equatorial: 20667.0, sig: 386.8 LG mix coeff.: 1.0000 |
|---|
| 1062 | |
|---|
| 1063 | Hydrostatic/elastic strain: |
|---|
| 1064 | name : D11 D22 D33 D12 |
|---|
| 1065 | value : -0.001323 -0.0004398 -0.001863 -0.001003 |
|---|
| 1066 | sig : 0.0001633 8.569e-06 7.678e-05 9.926e-05 |
|---|
| 1067 | |
|---|
| 1068 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 |
|---|
| 1069 | ======================================================================================================================================= |
|---|
| 1070 | Final refinement RF, RF^2 = 26.13%, 58.90% on 74 reflections |
|---|
| 1071 | Durbin-Watson statistic = 0.122 |
|---|
| 1072 | Bragg intensity sum = 2.32e+04 |
|---|
| 1073 | Phase fraction : 0.039676, sig 0.00049279 Weight fraction : 0.60378, sig 0.00750 |
|---|
| 1074 | |
|---|
| 1075 | Mustrain model: isotropic |
|---|
| 1076 | equatorial: 20563.3, sig: 291.2 LG mix coeff.: 1.0000 |
|---|
| 1077 | |
|---|
| 1078 | Hydrostatic/elastic strain: |
|---|
| 1079 | name : D11 D22 D33 D12 |
|---|
| 1080 | value : 0.001101 -0.0005392 -0.0005926 0.0002219 |
|---|
| 1081 | sig : 0.0001293 6.491e-06 0.0001032 5.659e-05 |
|---|
| 1082 | |
|---|
| 1083 | Phase: B19' in histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 |
|---|
| 1084 | ======================================================================================================================================= |
|---|
| 1085 | Final refinement RF, RF^2 = 18.07%, 62.98% on 74 reflections |
|---|
| 1086 | Durbin-Watson statistic = 0.150 |
|---|
| 1087 | Bragg intensity sum = 3.04e+04 |
|---|
| 1088 | Phase fraction : 0.050541, sig 0.00070196 Weight fraction : 0.68502, sig 0.00951 |
|---|
| 1089 | |
|---|
| 1090 | Mustrain model: isotropic |
|---|
| 1091 | equatorial: 21817.7, sig: 265.4 LG mix coeff.: 1.0000 |
|---|
| 1092 | |
|---|
| 1093 | Hydrostatic/elastic strain: |
|---|
| 1094 | name : D11 D22 D33 D12 |
|---|
| 1095 | value : 0.0008145 -0.0005624 0.0001673 0.0003767 |
|---|
| 1096 | sig : 0.0001087 6.376e-06 0.0001095 4.371e-05 |
|---|
| 1097 | |
|---|
| 1098 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 histogram Id: 0 |
|---|
| 1099 | ======================================================================================================================================= |
|---|
| 1100 | PWDR histogram weight factor = 1.000 |
|---|
| 1101 | Final refinement wR = 7.74% on 1500 observations in this histogram |
|---|
| 1102 | Other residuals: R = 5.23%, R-bkg = 7.45%, wR-bkg = 7.74% wRmin = 7.32% |
|---|
| 1103 | Instrument type: Debye-Scherrer |
|---|
| 1104 | |
|---|
| 1105 | Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) |
|---|
| 1106 | Element: Ni Ti |
|---|
| 1107 | f' : 0.021 0.002 |
|---|
| 1108 | f" : 0.077 0.027 |
|---|
| 1109 | |
|---|
| 1110 | Background function: chebyschev-1 |
|---|
| 1111 | value : 121.3 -0.4379 6.124 |
|---|
| 1112 | sig : 0.3902 0.554 0.5407 |
|---|
| 1113 | Background sums: empirical 1.79e+05, Debye 0, peaks 0, Total 1.79e+05 |
|---|
| 1114 | |
|---|
| 1115 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 histogram Id: 1 |
|---|
| 1116 | ======================================================================================================================================= |
|---|
| 1117 | PWDR histogram weight factor = 1.000 |
|---|
| 1118 | Final refinement wR = 5.52% on 1500 observations in this histogram |
|---|
| 1119 | Other residuals: R = 3.78%, R-bkg = 5.34%, wR-bkg = 5.52% wRmin = 7.78% |
|---|
| 1120 | Instrument type: Debye-Scherrer |
|---|
| 1121 | |
|---|
| 1122 | Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) |
|---|
| 1123 | Element: Ni Ti |
|---|
| 1124 | f' : 0.021 0.002 |
|---|
| 1125 | f" : 0.077 0.027 |
|---|
| 1126 | |
|---|
| 1127 | Background function: chebyschev-1 |
|---|
| 1128 | value : 121.7 -1.124 2.311 |
|---|
| 1129 | sig : 0.3721 0.53 0.5186 |
|---|
| 1130 | Background sums: empirical 1.81e+05, Debye 0, peaks 0, Total 1.81e+05 |
|---|
| 1131 | |
|---|
| 1132 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 histogram Id: 2 |
|---|
| 1133 | ======================================================================================================================================= |
|---|
| 1134 | PWDR histogram weight factor = 1.000 |
|---|
| 1135 | Final refinement wR = 6.66% on 1500 observations in this histogram |
|---|
| 1136 | Other residuals: R = 4.53%, R-bkg = 7.47%, wR-bkg = 6.66% wRmin = 8.18% |
|---|
| 1137 | Instrument type: Debye-Scherrer |
|---|
| 1138 | |
|---|
| 1139 | Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) |
|---|
| 1140 | Element: Ni Ti |
|---|
| 1141 | f' : 0.021 0.002 |
|---|
| 1142 | f" : 0.077 0.027 |
|---|
| 1143 | |
|---|
| 1144 | Background function: chebyschev-1 |
|---|
| 1145 | value : 120.5 -0.6217 1.168 |
|---|
| 1146 | sig : 0.3884 0.5236 0.5354 |
|---|
| 1147 | Background sums: empirical 1.8e+05, Debye 0, peaks 0, Total 1.8e+05 |
|---|
| 1148 | |
|---|
| 1149 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 histogram Id: 3 |
|---|
| 1150 | ======================================================================================================================================= |
|---|
| 1151 | PWDR histogram weight factor = 1.000 |
|---|
| 1152 | Final refinement wR = 7.15% on 1500 observations in this histogram |
|---|
| 1153 | Other residuals: R = 5.01%, R-bkg = 8.04%, wR-bkg = 7.15% wRmin = 8.18% |
|---|
| 1154 | Instrument type: Debye-Scherrer |
|---|
| 1155 | |
|---|
| 1156 | Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) |
|---|
| 1157 | Element: Ni Ti |
|---|
| 1158 | f' : 0.021 0.002 |
|---|
| 1159 | f" : 0.077 0.027 |
|---|
| 1160 | |
|---|
| 1161 | Background function: chebyschev-1 |
|---|
| 1162 | value : 117.4 -4.584 0.5242 |
|---|
| 1163 | sig : 0.3917 0.5236 0.5449 |
|---|
| 1164 | Background sums: empirical 1.76e+05, Debye 0, peaks 0, Total 1.76e+05 |
|---|
| 1165 | |
|---|
| 1166 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 histogram Id: 4 |
|---|
| 1167 | ======================================================================================================================================= |
|---|
| 1168 | PWDR histogram weight factor = 1.000 |
|---|
| 1169 | Final refinement wR = 6.54% on 1500 observations in this histogram |
|---|
| 1170 | Other residuals: R = 4.72%, R-bkg = 6.46%, wR-bkg = 6.54% wRmin = 8.00% |
|---|
| 1171 | Instrument type: Debye-Scherrer |
|---|
| 1172 | |
|---|
| 1173 | Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) |
|---|
| 1174 | Element: Ni Ti |
|---|
| 1175 | f' : 0.021 0.002 |
|---|
| 1176 | f" : 0.077 0.027 |
|---|
| 1177 | |
|---|
| 1178 | Background function: chebyschev-1 |
|---|
| 1179 | value : 113.1 -6.026 3.098 |
|---|
| 1180 | sig : 0.3813 0.5246 0.533 |
|---|
| 1181 | Background sums: empirical 1.68e+05, Debye 0, peaks 0, Total 1.68e+05 |
|---|
| 1182 | |
|---|
| 1183 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 histogram Id: 5 |
|---|
| 1184 | ======================================================================================================================================= |
|---|
| 1185 | PWDR histogram weight factor = 1.000 |
|---|
| 1186 | Final refinement wR = 7.04% on 1500 observations in this histogram |
|---|
| 1187 | Other residuals: R = 5.16%, R-bkg = 6.48%, wR-bkg = 7.04% wRmin = 7.87% |
|---|
| 1188 | Instrument type: Debye-Scherrer |
|---|
| 1189 | |
|---|
| 1190 | Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) |
|---|
| 1191 | Element: Ni Ti |
|---|
| 1192 | f' : 0.021 0.002 |
|---|
| 1193 | f" : 0.077 0.027 |
|---|
| 1194 | |
|---|
| 1195 | Background function: chebyschev-1 |
|---|
| 1196 | value : 112.1 -6.761 3.283 |
|---|
| 1197 | sig : 0.3812 0.5254 0.5235 |
|---|
| 1198 | Background sums: empirical 1.67e+05, Debye 0, peaks 0, Total 1.67e+05 |
|---|
| 1199 | |
|---|
| 1200 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 histogram Id: 6 |
|---|
| 1201 | ======================================================================================================================================= |
|---|
| 1202 | PWDR histogram weight factor = 1.000 |
|---|
| 1203 | Final refinement wR = 9.29% on 1500 observations in this histogram |
|---|
| 1204 | Other residuals: R = 6.39%, R-bkg = 9.35%, wR-bkg = 9.29% wRmin = 8.01% |
|---|
| 1205 | Instrument type: Debye-Scherrer |
|---|
| 1206 | |
|---|
| 1207 | Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) |
|---|
| 1208 | Element: Ni Ti |
|---|
| 1209 | f' : 0.021 0.002 |
|---|
| 1210 | f" : 0.077 0.027 |
|---|
| 1211 | |
|---|
| 1212 | Background function: chebyschev-1 |
|---|
| 1213 | value : 109.6 -8.476 2.447 |
|---|
| 1214 | sig : 0.3796 0.5249 0.507 |
|---|
| 1215 | Background sums: empirical 1.63e+05, Debye 0, peaks 0, Total 1.63e+05 |
|---|
| 1216 | |
|---|
| 1217 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 histogram Id: 7 |
|---|
| 1218 | ======================================================================================================================================= |
|---|
| 1219 | PWDR histogram weight factor = 1.000 |
|---|
| 1220 | Final refinement wR = 8.84% on 1500 observations in this histogram |
|---|
| 1221 | Other residuals: R = 5.89%, R-bkg = 8.33%, wR-bkg = 8.84% wRmin = 8.41% |
|---|
| 1222 | Instrument type: Debye-Scherrer |
|---|
| 1223 | |
|---|
| 1224 | Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) |
|---|
| 1225 | Element: Ni Ti |
|---|
| 1226 | f' : 0.021 0.002 |
|---|
| 1227 | f" : 0.077 0.027 |
|---|
| 1228 | |
|---|
| 1229 | Background function: chebyschev-1 |
|---|
| 1230 | value : 107.7 -5.438 -0.8601 |
|---|
| 1231 | sig : 0.3683 0.5022 0.4967 |
|---|
| 1232 | Background sums: empirical 1.62e+05, Debye 0, peaks 0, Total 1.62e+05 |
|---|
| 1233 | |
|---|
| 1234 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 histogram Id: 8 |
|---|
| 1235 | ======================================================================================================================================= |
|---|
| 1236 | PWDR histogram weight factor = 1.000 |
|---|
| 1237 | Final refinement wR = 9.31% on 1500 observations in this histogram |
|---|
| 1238 | Other residuals: R = 6.58%, R-bkg = 9.26%, wR-bkg = 9.31% wRmin = 8.40% |
|---|
| 1239 | Instrument type: Debye-Scherrer |
|---|
| 1240 | |
|---|
| 1241 | Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) |
|---|
| 1242 | Element: Ni Ti |
|---|
| 1243 | f' : 0.021 0.002 |
|---|
| 1244 | f" : 0.077 0.027 |
|---|
| 1245 | |
|---|
| 1246 | Background function: chebyschev-1 |
|---|
| 1247 | value : 103.3 -7.87 -8.193 |
|---|
| 1248 | sig : 0.3534 0.4909 0.4921 |
|---|
| 1249 | Background sums: empirical 1.59e+05, Debye 0, peaks 0, Total 1.59e+05 |
|---|
| 1250 | |
|---|
| 1251 | Histogram: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 histogram Id: 9 |
|---|
| 1252 | ======================================================================================================================================= |
|---|
| 1253 | PWDR histogram weight factor = 1.000 |
|---|
| 1254 | Final refinement wR = 10.59% on 1500 observations in this histogram |
|---|
| 1255 | Other residuals: R = 6.93%, R-bkg = 10.26%, wR-bkg = 10.59% wRmin = 8.18% |
|---|
| 1256 | Instrument type: Debye-Scherrer |
|---|
| 1257 | |
|---|
| 1258 | Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.) |
|---|
| 1259 | Element: Ni Ti |
|---|
| 1260 | f' : 0.021 0.002 |
|---|
| 1261 | f" : 0.077 0.027 |
|---|
| 1262 | |
|---|
| 1263 | Background function: chebyschev-1 |
|---|
| 1264 | value : 100.7 -10.55 -9.245 |
|---|
| 1265 | sig : 0.3692 0.5179 0.519 |
|---|
| 1266 | Background sums: empirical 1.56e+05, Debye 0, peaks 0, Total 1.56e+05 |
|---|
