Changeset 1037
- Timestamp:
- Aug 15, 2013 2:13:11 PM (9 years ago)
- Location:
- trunk
- Files:
-
- 2 edited
-
Exercises/single crystal/IB3.cif (modified) (21 diffs)
-
exports/G2cif.py (modified) (4 diffs)
Legend:
- Unmodified
- Added
- Removed
-
trunk/Exercises/single crystal/IB3.cif
r1030 r1037 1 1 data_Ib3 2 _pd_block_id 2013-08-1 3T09:27|Ib3|VonDreeleRobert|CAD-42 _pd_block_id 2013-08-15T12:35|Ib3|VonDreeleRobert|CAD-4 3 3 _audit_creation_method "created in GSAS-II" 4 _audit_creation_date 2013-08-1 3T09:274 _audit_creation_date 2013-08-15T12:35 5 5 _audit_author_name "Von Dreele, Robert" 6 6 _audit_update_record 7 "2013-08-1 3T09:27Initial software-generated CIF"8 _pd_proc_info_datetime 2013-08-1 3T09:277 "2013-08-15T12:35 Initial software-generated CIF" 8 _pd_proc_info_datetime 2013-08-15T12:35 9 9 _pd_calc_method "Rietveld Refinement" 10 10 _computing_structure_refinement "GSAS-II (Toby & Von Dreele, 2013)" 11 11 _refine_ls_number_parameters 10 12 _refine_ls_goodness_of_fit_all 4 2.04712 _refine_ls_goodness_of_fit_all 41.912 13 13 _refine_ls_matrix_type full 14 14 … … 92 92 93 93 loop_ _atom_type_symbol _atom_type_number_in_cell 94 F 48.4 1894 F 48.42 95 95 O 8 96 96 Sb 8 … … 98 98 # Note that Z affects _cell_formula_sum and _weight 99 99 _cell_formula_units_Z 8 100 _chemical_formula_sum "F6.05 2O Sb"100 _chemical_formula_sum "F6.053 O Sb" 101 101 _chemical_formula_weight 252.73 102 102 … … 151 151 _refln_F_squared_calc 152 152 _refln_phase_calc 153 2 0 0 1.2696e5 1.44e3 1.741 3e5 0.0153 2 0 0 1.2696e5 1.44e3 1.7414e5 0.0 154 154 2 1 1 230.9 12.3 118.0 0.0 155 155 2 2 0 1.3504e5 1.65e3 1.5594e5 0.0 … … 159 159 3 3 2 14045 170 12657 180.0 160 160 4 0 0 2.999e4 3.2e2 3.116e4 0.0 161 4 0 2 4.020e4 4.4e2 4.5 10e4 0.0162 4 1 1 7635 103 796 70.0161 4 0 2 4.020e4 4.4e2 4.509e4 0.0 162 4 1 1 7635 103 7966 0.0 163 163 4 1 3 1080 25 859 180.0 164 164 4 2 0 3.069e4 3.4e2 3.132e4 0.0 165 4 2 2 9.844e4 1.04e3 9.67 6e4 0.0165 4 2 2 9.844e4 1.04e3 9.675e4 0.0 166 166 4 3 1 6015 93 6319 0.0 167 167 4 3 3 1134 29 902 180.0 168 4 4 0 9.839e4 1.08e3 1.14 90e5 0.0168 4 4 0 9.839e4 1.08e3 1.1489e5 0.0 169 169 4 4 2 6.941e4 7.4e2 7.005e4 0.0 170 170 4 4 4 6.752e4 8.1e2 6.535e4 0.0 171 171 5 1 2 255 20 224 0.0 172 172 5 1 4 1433 34 926 180.0 173 5 2 1 1507 30 112 2180.0173 5 2 1 1507 30 1123 180.0 174 174 5 2 3 645 28 414 180.0 175 175 5 3 2 1216 33 1029 180.0 … … 180 180 5 5 4 980 36 1138 0.0 181 181 6 0 0 3.073e4 3.4e2 2.959e4 0.0 182 6 0 2 7.648e4 8.2e2 8.36 2e4 0.0183 6 0 4 6.017e4 6.8e2 6.94 2e4 0.0184 6 1 1 2121 39 256 60.0182 6 0 2 7.648e4 8.2e2 8.360e4 0.0 183 6 0 4 6.017e4 6.8e2 6.941e4 0.0 184 6 1 1 2121 39 2567 0.0 185 185 6 1 3 201 26 153 0.0 186 186 6 1 5 1005 35 858 180.0 187 6 2 0 5.631e4 6.3e2 6.28 4e4 0.0187 6 2 0 5.631e4 6.3e2 6.283e4 0.0 188 188 6 2 2 4.902e4 5.5e2 5.078e4 0.0 189 6 2 4 5.981e4 6.6e2 6.17 5e4 0.0190 6 3 1 917 31 115 60.0191 6 3 3 715 31 140 90.0189 6 2 4 5.981e4 6.6e2 6.174e4 0.0 190 6 3 1 917 31 1157 0.0 191 6 3 3 715 31 1408 0.0 192 192 6 3 5 299 29 254 180.0 193 193 6 4 0 4.118e4 4.9e2 4.162e4 0.0 … … 199 199 6 6 0 3.406e4 4.1e2 3.676e4 0.0 200 200 6 6 2 2.355e4 3.0e2 2.366e4 0.0 201 6 6 4 2.894e4 3.5e2 3.07 3e4 0.0201 6 6 4 2.894e4 3.5e2 3.072e4 0.0 202 202 6 6 6 2.613e4 4.5e2 2.451e4 0.0 203 203 7 1 2 2831 60 3206 0.0 204 204 7 1 4 879 39 140 180.0 205 205 7 1 6 1853 54 1143 180.0 206 7 2 1 1384 43 164 90.0207 7 2 3 4434 92 508 70.0206 7 2 1 1384 43 1648 0.0 207 7 2 3 4434 92 5086 0.0 208 208 7 2 5 1255 49 922 0.0 209 209 7 3 2 267 40 3 0.0 … … 222 222 7 7 4 357 59 167 0.0 223 223 7 7 6 485 66 53 0.0 224 8 0 0 4.921e4 5.7e2 5.11 3e4 0.0224 8 0 0 4.921e4 5.7e2 5.112e4 0.0 225 225 8 0 2 3.717e4 4.6e2 3.472e4 0.0 226 226 8 0 4 3.914e4 4.9e2 4.203e4 0.0 227 8 0 6 2.419e4 3.4e2 2.54 6e4 0.0227 8 0 6 2.419e4 3.4e2 2.545e4 0.0 228 228 8 1 1 547 34 454 180.0 229 229 8 1 3 53 49 5 0.0 230 230 8 1 5 6 51 15 0.0 231 231 8 1 7 68 81 1 0.0 232 8 2 0 4.248e4 5.0e2 4.37 8e4 0.0233 8 2 2 4.253e4 5.1e2 4.26 3e4 0.0232 8 2 0 4.248e4 5.0e2 4.377e4 0.0 233 8 2 2 4.253e4 5.1e2 4.262e4 0.0 234 234 8 2 4 2.213e4 3.1e2 2.106e4 0.0 235 8 2 6 2.707e4 3.7e2 2.54 7e4 0.0236 8 3 1 2338 58 146 9180.0235 8 2 6 2.707e4 3.7e2 2.546e4 0.0 236 8 3 1 2338 58 1468 180.0 237 237 8 3 3 203 40 164 0.0 238 238 8 3 5 41 42 102 0.0 239 239 8 3 7 62 60 21 180.0 240 8 4 0 3.982e4 5.0e2 4.05 4e4 0.0241 8 4 2 2.292e4 3.3e2 2.36 6e4 0.0240 8 4 0 3.982e4 5.0e2 4.053e4 0.0 241 8 4 2 2.292e4 3.3e2 2.365e4 0.0 242 242 8 4 4 2.315e4 3.4e2 2.114e4 0.0 243 8 4 6 1.916e4 3.0e2 1.63 7e4 0.0244 8 5 1 652 42 24 7180.0243 8 4 6 1.916e4 3.0e2 1.636e4 0.0 244 8 5 1 652 42 248 180.0 245 245 8 5 3 229 48 477 0.0 246 246 8 5 5 14 64 59 0.0 247 247 8 5 7 506 70 238 180.0 248 248 8 6 0 1.377e4 2.4e2 1.204e4 0.0 249 8 6 2 2.275e4 3.4e2 2.23 6e4 0.0250 8 6 4 2.128e4 3.2e2 2.22 5e4 0.0251 8 6 6 2.189e4 3.4e2 1.98 1e4 0.0249 8 6 2 2.275e4 3.4e2 2.235e4 0.0 250 8 6 4 2.128e4 3.2e2 2.224e4 0.0 251 8 6 6 2.189e4 3.4e2 1.980e4 0.0 252 252 8 7 1 -25 82 66 0.0 253 253 8 7 3 30 82 187 0.0 254 254 8 7 5 287 66 1 180.0 255 8 8 0 1.759e4 3.7e2 1.47 2e4 0.0256 8 8 2 1.695e4 3.6e2 1.5 60e4 0.0255 8 8 0 1.759e4 3.7e2 1.471e4 0.0 256 8 8 2 1.695e4 3.6e2 1.559e4 0.0 257 257 8 8 4 2.167e4 4.2e2 2.074e4 0.0 258 258 8 8 6 1.144e4 2.7e2 1.049e4 0.0 259 9 1 2 491 38 51 70.0259 9 1 2 491 38 518 0.0 260 260 9 1 4 326 43 253 0.0 261 261 9 1 6 462 50 89 0.0 … … 292 292 10 0 0 1.630e4 2.5e2 1.649e4 0.0 293 293 10 0 2 1.801e4 2.7e2 1.847e4 0.0 294 10 0 4 1.556e4 2.5e2 1.62 9e4 0.0295 10 0 6 2.668e4 4.9e2 2.56 3e4 0.0294 10 0 4 1.556e4 2.5e2 1.628e4 0.0 295 10 0 6 2.668e4 4.9e2 2.562e4 0.0 296 296 10 0 8 1.332e4 3.4e2 1.378e4 0.0 297 297 10 1 1 366 35 259 180.0 … … 300 300 10 1 7 -41 104 52 0.0 301 301 10 1 9 -201 108 1 180.0 302 10 2 0 2.880e4 3.8e2 3.13 6e4 0.0302 10 2 0 2.880e4 3.8e2 3.135e4 0.0 303 303 10 2 2 1.719e4 2.6e2 1.777e4 0.0 304 10 2 4 1.630e4 2.6e2 1.64 1e4 0.0305 10 2 6 1.748e4 3.8e2 1.51 7e4 0.0304 10 2 4 1.630e4 2.6e2 1.640e4 0.0 305 10 2 6 1.748e4 3.8e2 1.516e4 0.0 306 306 10 2 8 1.586e4 3.8e2 1.445e4 0.0 307 307 10 3 1 381 40 174 180.0 … … 311 311 10 3 9 47 102 7 0.0 312 312 10 4 0 2.737e4 3.8e2 2.771e4 0.0 313 10 4 2 2.500e4 3.6e2 2.54 9e4 0.0313 10 4 2 2.500e4 3.6e2 2.548e4 0.0 314 314 10 4 4 1.324e4 2.4e2 1.188e4 0.0 315 10 4 6 1.349e4 3.3e2 1.11 3e4 0.0316 10 4 8 8.95e3 2.3e2 8.3 9e3 0.0315 10 4 6 1.349e4 3.3e2 1.112e4 0.0 316 10 4 8 8.95e3 2.3e2 8.38e3 0.0 317 317 10 5 1 105 64 186 0.0 318 10 5 3 132 51 5 8180.0318 10 5 3 132 51 57 180.0 319 319 10 5 5 444 52 105 180.0 320 320 10 5 7 123 99 3 0.0 … … 322 322 10 6 0 1.585e4 2.7e2 1.510e4 0.0 323 323 10 6 2 1.604e4 2.8e2 1.523e4 0.0 324 10 6 4 1.963e4 3.3e2 1.8 20e4 0.0325 10 6 6 8.94e3 2.5e2 8.7 8e3 0.0326 10 6 8 7337 183 652 80.0324 10 6 4 1.963e4 3.3e2 1.819e4 0.0 325 10 6 6 8.94e3 2.5e2 8.77e3 0.0 326 10 6 8 7337 183 6524 0.0 327 327 10 7 1 129 108 112 0.0 328 328 10 7 3 65 115 2 0.0 … … 330 330 10 8 0 8.05e3 2.2e2 5.75e3 0.0 331 331 10 8 2 1.377e4 3.6e2 1.127e4 0.0 332 10 8 4 1.160e4 2.9e2 1.23 2e4 0.0332 10 8 4 1.160e4 2.9e2 1.231e4 0.0 333 333 10 9 1 226 76 13 180.0 334 334 10 9 3 -7 114 17 0.0 335 335 10 9 5 209 122 26 0.0 336 336 10 10 0 7.76e3 2.2e2 7.07e3 0.0 337 10 10 2 6786 178 674 40.0337 10 10 2 6786 178 6741 0.0 338 338 10 10 4 7.16e3 2.0e2 7.56e3 0.0 339 339 11 1 2 834 48 765 180.0 … … 368 368 11 6 9 125 128 11 0.0 369 369 11 7 2 428 88 1 180.0 370 11 7 4 582 92 5 3180.0370 11 7 4 582 92 52 180.0 371 371 11 8 1 -109 129 44 0.0 372 372 11 8 3 142 117 140 0.0 … … 381 381 12 0 0 1.158e4 2.2e2 1.322e4 0.0 382 382 12 0 2 1.118e4 2.2e2 1.121e4 0.0 383 12 0 4 1.365e4 2.5e2 1.36 9e4 0.0383 12 0 4 1.365e4 2.5e2 1.368e4 0.0 384 384 12 0 6 1.133e4 2.9e2 9.86e3 0.0 385 385 12 0 8 8.46e3 2.4e2 8.51e3 0.0 386 12 0 10 4752 161 517 80.0386 12 0 10 4752 161 5175 0.0 387 387 12 1 1 -22 61 6 0.0 388 388 12 1 3 37 61 10 0.0 … … 391 391 12 1 9 171 114 106 180.0 392 392 12 1 11 113 115 43 180.0 393 12 2 0 1.174e4 2.2e2 1.2 10e4 0.0394 12 2 2 1.309e4 2.4e2 1.41 4e4 0.0395 12 2 4 10177 190 1046 90.0393 12 2 0 1.174e4 2.2e2 1.209e4 0.0 394 12 2 2 1.309e4 2.4e2 1.413e4 0.0 395 12 2 4 10177 190 10465 0.0 396 396 12 2 6 1.190e4 3.0e2 1.026e4 0.0 397 12 2 8 6709 195 68 100.0398 12 2 10 5657 176 56 310.0397 12 2 8 6709 195 6807 0.0 398 12 2 10 5657 176 5627 0.0 399 399 12 3 1 120 50 216 0.0 400 400 12 3 3 118 65 12 180.0 … … 402 402 12 3 7 -279 124 5 0.0 403 403 12 3 9 256 83 100 180.0 404 12 4 0 1.384e4 2.6e2 1.49 6e4 0.0404 12 4 0 1.384e4 2.6e2 1.495e4 0.0 405 405 12 4 2 1.106e4 2.0e2 1.141e4 0.0 406 406 12 4 4 1.089e4 2.1e2 1.074e4 0.0 407 12 4 6 7255 194 707 70.0407 12 4 6 7255 194 7074 0.0 408 408 12 4 8 6.89e3 2.0e2 6.50e3 0.0 409 12 4 10 4279 155 425 50.0409 12 4 10 4279 155 4252 0.0 410 410 12 5 1 43 67 251 0.0 411 411 12 5 3 555 52 228 180.0 … … 413 413 12 5 7 -53 118 67 0.0 414 414 12 5 9 41 115 39 0.0 415 12 6 0 8164 168 944 90.0416 12 6 2 1.073e4 2.1e2 1.06 2e4 0.0417 12 6 4 8373 171 787 70.0415 12 6 0 8164 168 9445 0.0 416 12 6 2 1.073e4 2.1e2 1.061e4 0.0 417 12 6 4 8373 171 7873 0.0 418 418 12 6 6 7.44e3 2.0e2 7.25e3 0.0 419 12 6 8 5044 164 467 60.0419 12 6 8 5044 164 4673 0.0 420 420 12 7 1 256 139 21 180.0 421 421 12 7 3 203 149 71 180.0 … … 423 423 12 8 0 8.89e3 2.6e2 7.47e3 0.0 424 424 12 8 2 7.54e3 2.1e2 6.36e3 0.0 425 12 8 4 7.69e3 2.2e2 6.9 8e3 0.0425 12 8 4 7.69e3 2.2e2 6.97e3 0.0 426 426 12 9 1 512 102 101 180.0 427 427 12 9 3 202 131 12 0.0 428 428 12 9 5 16 132 60 0.0 429 12 10 0 5677 183 477 90.0430 12 10 2 5669 183 523 40.0431 12 10 4 4182 154 420 70.0429 12 10 0 5677 183 4776 0.0 430 12 10 2 5669 183 5230 0.0 431 12 10 4 4182 154 4205 0.0 432 432 12 11 1 62 137 4 0.0 433 433 13 1 2 594 54 505 180.0 … … 464 464 13 9 2 77 99 2 0.0 465 465 13 9 4 370 90 42 180.0 466 14 0 0 7634 156 869 90.0466 14 0 0 7634 156 8695 0.0 467 467 14 0 2 9.96e3 2.0e2 1.068e4 0.0 468 14 0 4 6932 141 74 100.0469 14 0 6 5123 167 463 40.0470 14 0 8 3000 139 32 800.0468 14 0 4 6932 141 7407 0.0 469 14 0 6 5123 167 4631 0.0 470 14 0 8 3000 139 3278 0.0 471 471 14 1 1 52 68 11 180.0 472 472 14 1 3 51 74 5 0.0 473 473 14 1 5 -41 77 23 0.0 474 474 14 1 7 9 116 0 0.0 475 14 2 0 7183 144 764 90.0476 14 2 2 6745 136 763 40.0477 14 2 4 7365 153 860 70.0478 14 2 6 4694 166 485 70.0479 14 2 8 4386 167 409 60.0475 14 2 0 7183 144 7645 0.0 476 14 2 2 6745 136 7630 0.0 477 14 2 4 7365 153 8602 0.0 478 14 2 6 4694 166 4855 0.0 479 14 2 8 4386 167 4093 0.0 480 480 14 3 1 50 71 0 0.0 481 481 14 3 3 174 70 0 0.0 482 482 14 3 5 -21 79 5 0.0 483 483 14 3 7 137 125 0 0.0 484 14 4 0 4379 105 473 70.0485 14 4 2 5772 124 634 80.0486 14 4 4 5792 126 62 920.0487 14 4 6 6547 183 638 60.0484 14 4 0 4379 105 4735 0.0 485 14 4 2 5772 124 6344 0.0 486 14 4 4 5792 126 6289 0.0 487 14 4 6 6547 183 6382 0.0 488 488 14 5 1 -162 78 39 0.0 489 489 14 5 3 47 83 17 180.0 490 490 14 5 5 164 83 35 180.0 491 14 6 0 5885 129 66 530.0492 14 6 2 4648 116 478 70.0493 14 6 4 5479 124 464 50.0494 14 6 6 4724 163 450 60.0491 14 6 0 5885 129 6648 0.0 492 14 6 2 4648 116 4784 0.0 493 14 6 4 5479 124 4642 0.0 494 14 6 6 4724 163 4503 0.0 495 495 14 7 1 125 87 0 180.0 496 496 14 7 3 212 124 2 180.0 497 497 14 8 0 6.59e3 2.0e2 6.02e3 0.0 498 14 8 2 5797 192 49 900.0498 14 8 2 5797 192 4986 0.0 499 499 15 1 2 241 60 7 0.0 500 500 15 1 4 130 62 1 0.0 … … 511 511 15 5 4 -50 94 7 180.0 512 512 15 6 1 105 74 4 180.0 513 16 0 0 4355 110 562 50.0514 16 0 2 4004 105 466 80.0513 16 0 0 4355 110 5621 0.0 514 16 0 2 4004 105 4666 0.0 515 515 16 1 1 130 60 35 180.0 516 516 16 1 3 86 77 0 0.0 517 16 2 0 3330 98 394 30.0518 16 2 2 4023 107 477 50.0517 16 2 0 3330 98 3941 0.0 518 16 2 2 4023 107 4771 0.0 519 519 16 3 1 193 80 77 180.0 520 520 _reflns_number_total 367 -
trunk/exports/G2cif.py
r1036 r1037 132 132 # print j 133 133 #WriteCIFitem('_refine_ls_number_restraints',TEXT) 134 135 134 # other things to consider reporting 136 135 # _refine_ls_number_reflns 137 136 # _refine_ls_goodness_of_fit_obs 138 # _refine_ls_R_factor_all139 # _refine_ls_R_factor_obs140 # _refine_ls_wR_factor_all141 137 # _refine_ls_wR_factor_obs 142 138 # _refine_ls_restrained_S_all … … 144 140 145 141 # include an overall profile r-factor, if there is more than one powder histogram 142 R = '%.5f'%(self.OverallParms['Covariance']['Rvals']['Rwp']/100.) 143 WriteCIFitem('\n# OVERALL WEIGHTED R-FACTOR') 146 144 if len(self.powderDict) > 1: 147 WriteCIFitem('\n# OVERALL WEIGHTED R-FACTOR')148 try:149 R = '%.3f'%(self.OverallParms['Covariance']['Rvals']['Rwp'])150 except:151 R = '?'152 145 WriteCIFitem('_pd_proc_ls_prof_wR_factor',R) 153 146 #WriteCIFitem('_pd_proc_ls_prof_R_factor',TEXT(11:20)) # who cares! 147 if len(self.xtalDict) > 1: 148 WriteCIFitem('_refine_ls_wR_factor_all',R) 149 # _refine_ls_R_factor_all 150 # _refine_ls_R_factor_obs 154 151 WriteCIFitem('_refine_ls_matrix_type','full') 155 152 #WriteCIFitem('_refine_ls_matrix_type','userblocks') … … 873 870 '\n\t_pd_phase_id' + 874 871 '\n\t_pd_phase_block_id' + 875 '\n\t_pd_phase_mass_%' + 876 '\n\t_refine_ls_R_F_factor' + 877 '\n\t_refine_ls_R_Fsqd_factor') 872 '\n\t_pd_phase_mass_%') 878 873 wtFrSum = 0. 879 874 for phasenam in phasebyhistDict.get(histlbl): … … 895 890 str(self.Phases[phasenam]['pId']) + 896 891 ' '+datablockidDict[phasenam]+ 897 ' '+G2mth.ValEsd(wtFr,sig) + 898 ' '+G2mth.ValEsd(histblk[pfx+'Rf'],-.009) + 899 ' '+G2mth.ValEsd(histblk[pfx+'Rf^2'],-.009) 892 ' '+G2mth.ValEsd(wtFr,sig) 900 893 ) 901 902 # TODO: this will need help from Bob 894 WriteCIFitem('loop_' + 895 '\n\t_pd_phase_id' + 896 '\n\t_refine_ls_R_F_factor' + 897 '\n\t_refine_ls_R_Fsqd_factor') 898 for phasenam in phasebyhistDict.get(histlbl): 899 pfx = str(self.Phases[phasenam]['pId'])+':'+str(hId)+':' 900 WriteCIFitem( 901 ' '+ 902 str(self.Phases[phasenam]['pId']) + 903 ' '+G2mth.ValEsd(histblk[pfx+'Rf']/100.,-.00009) + 904 ' '+G2mth.ValEsd(histblk[pfx+'Rf^2']/100.,-.00009) 905 ) 906 else: 907 pfx = '0:'+str(hId)+':' 908 WriteCIFitem('_refine_ls_R_F_factor','%.5f'%(histblk[pfx+'Rf']/100.)) 909 WriteCIFitem('_refine_ls_R_Fsqd_factor','%.5f'%(histblk[pfx+'Rf^2']/100.)) 910 903 911 # WriteCIFitem('_pd_proc_ls_prof_R_factor','?') 904 WriteCIFitem('_pd_proc_ls_prof_wR_factor','%. 3f'%(histblk['wR']))905 WriteCIFitem('_pd_proc_ls_prof_wR_expected','?')912 WriteCIFitem('_pd_proc_ls_prof_wR_factor','%.5f'%(histblk['wR']/100.)) 913 # WriteCIFitem('_pd_proc_ls_prof_wR_expected','?') 906 914 907 915 if histblk['Instrument Parameters'][0]['Type'][1][1] == 'X':
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