next up previous contents
Next: No cells were Up: TRCELL: Construction of Previous: TRCELL: Construction of

How to run TRCELL?

Continue with TRCELL if you are content with the results of NODIRAX.

If TRCELL was successful, you can check the solutions using INDXPAT. The output of TRCELL should look like:


Number of conics used by the program: 50 Total number of direct lattice planes found: 314

Start of uniqueplane : number of planes: 314 End of uniqueplane : number of (deleted) planes: ( 224) 90 Start of combineplane: number of planes: 90 End of combineplane: number of (deleted) planes: ( 16) 74 Start of combineplane: number of planes: 74 End of combineplane: number of (deleted) planes: ( 0) 74

plane 1 2 4 5 9 11 20 23 34 38 40 nrlv 1 -0.562148 0.826863 -0.016960 97.54 10 plane 2 1 6 8 29 30 32 39 41 nrlv 2 0.895589 0.417328 0.154136 40.77 8 plane 3 10 14 21 22 25 27 42 43 nrlv 3 0.289453 0.950991 0.108778 52.40 8 plane 4 1 4 10 13 15 19 35 nrlv 4 -0.429507 0.702546 0.567409 33.17 7 plane 5 3 8 9 12 14 17 31 nrlv 5 -0.020984 0.910094 -0.413870 33.50 7 plane 6 3 4 6 18 25 33 36 nrlv 6 0.545183 -0.762670 0.348008 33.03 7 plane 7 7 20 21 30 36 50 nrlv 7 0.901230 0.263257 0.344208 16.90 6 plane 8 4 14 30 37 44 46 nrlv 8 0.367795 -0.436171 0.821269 8.60 6 plane 9 1 40 43 44 47 49 nrlv 9 -0.747250 0.479404 0.460206 8.55 6 plane 10 5 6 16 21 31 46 nrlv 10 0.881916 -0.329590 0.337037 18.17 6 ....... plane 70 4 31 41 nrlv 70 0.530482 -0.724983 0.439305 0.05 3 plane 71 2 22 49 nrlv 71 0.923607 0.260520 -0.281211 1.05 3 plane 72 18 41 48 nrlv 72 0.640849 -0.627686 0.441953 0.11 3 plane 73 28 40 46 nrlv 73 -0.553786 -0.236564 0.798347 0.13 3 plane 74 6 27 49 nrlv 74 0.648881 0.760885 -0.002896 0.67 3 Total number of triangles found: 79

List of the cells. The volumes of the cells are always 1549.97

Refinement finished. Number of cycles: 2 Norm. direct lattice vectors indexed: 8 Chi_square: 10635.70 Cellnumber: 1 Cell number: 1 Original cellnumber: 1 cell 5.58785 3.06191 250.27988 40.4239 72.3288 105.6420 orientation -6.989 -55.105 -50.032 or 173.011 -124.895 129.968 After reduction cell 3.06191 5.58785 121.96401 89.1806 128.0651 105.6420 orientation 125.078 -8.866 25.290 or -54.922 -171.134 -154.710

Refinement finished. Number of cycles: 3 Norm. direct lattice vectors indexed: 20 Chi_square: 7822.95 Cellnumber: 2 Cell number: 2 Original cellnumber: 2 cell 14.14590 43.84749 11.68875 136.8018 139.2321 80.8188 orientation 110.454 4.431 -142.628 or -69.546 175.569 37.372 After reduction cell 9.28856 11.68875 15.49051 111.4364 92.7776 96.0265 orientation -91.522 -45.047 35.323 or 88.478 -134.953 -144.677

Refinement finished. Number of cycles: 5 Norm. direct lattice vectors indexed: 37 Chi_square: 4925.92 Cellnumber: 3 Cell number: 3 Original cellnumber: 3 cell 8.91588 21.06839 29.44917 147.5610 139.4662 31.9143 orientation -16.137 -31.137 159.204 or 163.863 -148.863 -20.796 After reduction cell 8.91588 11.13792 16.22167 90.2916 105.8026 89.7329 orientation 34.465 4.247 33.817 or -145.535 175.753 -146.183

.......

Refinement finished. Number of cycles: 7 Norm. direct lattice vectors indexed: 29 Chi_square: 6647.38 Cellnumber: 79 Cell number: 66 Original cellnumber: 79 cell 7.01659 18.46504 14.72563 104.9532 118.3397 68.0592 orientation 48.204 -18.922 103.285 or -131.796 -161.078 -76.715 After reduction cell 12.96078 7.01659 17.12803 90.3919 95.6707 89.8834 orientation 43.595 -35.080 2.153 or -136.405 -144.920 -177.847

Total number of calculated cells: 66

List of the combined cells Cells marked with an asterisk (*) are not included in the averaging of the cells Combined cell nr. 1 formed with 14 cells Cell nr. Cellparamaters Orientation or 3 8.9159 11.1379 16.2217 90.292 105.803 89.733 34.465 4.247 33.817 -145.535 175.753 -146.183 4 8.9278 11.1389 16.2055 90.009 105.892 89.853 -34.566 -4.348 -146.094 145.434 -175.652 33.906 13 8.9174 11.1478 16.2026 89.816 105.781 90.210 -145.378 4.334 33.916 34.622 175.666 -146.084 15 8.9508 11.1433 16.1554 90.032 105.864 89.776 -145.299 4.459 34.179 34.701 175.541 -145.821 33 8.9237 11.1229 16.2241 90.246 105.739 89.680 34.491 4.218 33.849 -145.509 175.782 -146.151 38 8.9348 11.0983 16.2308 90.577 105.615 89.647 -34.552 -4.406 -146.087 145.448 -175.594 33.913 40 8.9141 11.1312 16.2173 90.431 105.579 89.596 -34.584 -4.390 -146.149 145.416 -175.610 33.851 41 8.9186 11.1401 16.2122 90.173 105.787 89.752 -34.580 -4.337 -146.117 145.420 -175.663 33.883 43 8.9832 11.2044 16.0375 89.956 106.212 90.389 -35.043 -4.538 -145.566 144.957 -175.462 34.434 47 8.9312 11.1400 16.2017 90.419 105.935 89.780 -34.693 -4.298 -145.995 145.307 -175.702 34.005 54 8.9176 11.1334 16.2097 90.285 105.608 89.730 -34.576 -4.410 -146.119 145.424 -175.590 33.881 57 8.9253 11.1576 16.1762 90.076 105.808 89.932 34.642 4.186 33.984 -145.358 175.814 -146.016 59 8.9188 11.1461 16.2007 90.151 105.757 89.776 -34.600 -4.365 -146.103 145.400 -175.635 33.897 63 8.9406 11.2010 16.0784 89.680 105.712 90.173 -34.828 -4.574 -145.897 145.172 -175.426 34.103 The average cell of this group: 1 8.9300 11.1459 16.2110 89.962 106.129 89.861 34.639 4.366 33.973 -145.361 175.634 -146.027

Combined cell nr. 2 formed with 12 cells Cell nr. Cellparamaters Orientation or 9 12.8911 8.8435 14.1525 89.728 106.120 89.961 -105.342 54.064 102.184 74.658 125.936 -77.816 10 12.8880 8.8424 14.1564 89.758 106.103 89.966 -105.338 54.065 102.193 74.662 125.935 -77.807 11 12.9143 8.8396 14.1438 89.606 106.260 89.825 -105.452 54.044 101.969 74.548 125.956 -78.031 * 19 12.6476 8.9663 14.2617 90.315 106.582 90.292 -105.040 53.345 102.518 74.960 126.655 -77.482 21 12.8913 8.8435 14.1525 89.731 106.122 89.957 -105.343 54.061 102.183 74.657 125.939 -77.817 22 12.9309 8.8336 14.1386 89.533 106.304 89.764 -105.504 54.062 101.872 74.496 125.938 -78.128 45 12.7206 8.9354 14.2041 90.318 106.246 90.225 -105.082 53.570 102.711 74.918 126.430 -77.289 46 12.8894 8.8353 14.1620 89.761 106.041 90.115 -105.283 54.155 102.258 74.717 125.845 -77.742 48 12.8037 8.8843 14.1837 89.911 106.121 89.823 -105.152 53.764 102.516 74.848 126.236 -77.484 53 12.8915 8.8434 14.1525 89.732 106.124 89.955 -105.344 54.061 102.182 74.656 125.939 -77.818 61 12.8905 8.8437 14.1527 89.723 106.117 89.962 -105.338 54.064 102.185 74.662 125.936 -77.815 62 12.8591 8.8465 14.1846 90.117 106.142 90.064 -105.251 54.047 102.399 74.749 125.953 -77.601 The average cell of this group: 2 12.8700 8.8538 14.1621 89.811 106.156 89.963 -105.311 53.996 102.242 74.689 126.004 -77.758

.......

Combined cell nr. 7 formed with 3 cells Cell nr. Cellparamaters Orientation or 26 9.8694 11.2983 14.6068 76.230 83.362 79.274 -97.985 -39.111 168.036 82.015 -140.889 -11.964 34 9.8702 11.2666 14.6196 76.317 83.502 79.721 -97.988 -39.131 168.004 82.012 -140.869 -11.996 58 9.8643 11.2629 14.6133 76.423 83.547 80.031 -98.006 -39.111 168.065 81.994 -140.889 -11.935 The average cell of this group: 7 9.8679 11.2759 14.6132 76.323 83.471 79.675 -97.993 -39.118 168.035 82.007 -140.882 -11.965

List of averaged double cells spindle 0.00

cell 8.92999 11.14592 16.21104 89.9621 106.1292 89.8611 orientation 34.639 4.366 33.973 cell 12.87002 8.85375 14.16213 89.8110 106.1556 89.9634 orientation -105.311 53.996 102.242 cell 11.15324 11.69415 14.63703 74.9732 68.0112 61.6413 orientation -21.803 -50.353 88.558 cell 12.95404 7.02458 17.11679 90.4023 95.6371 90.0490 orientation 43.509 -35.166 2.314 cell 7.12258 14.30267 16.20471 99.8708 99.7146 102.6403 orientation -25.725 -24.352 179.614 cell 7.07774 8.83986 24.77423 90.1901 90.3111 90.3089 orientation 145.421 -4.394 -146.130 cell 9.86795 11.27595 14.61322 76.3233 83.4709 79.6752 orientation -97.993 -39.118 168.035



next up previous contents
Next: No cells were Up: TRCELL: Construction of Previous: TRCELL: Construction of



Home Page Crystal and Structural Chemistry