Operator: A. Le Bail February 2004 Program: TREOR90 ICDD 46-1964 Indexing benchmark D-2 13.601 14.757 15.492 16.463 17.419 18.925 19.730 20.131 20.841 22.508 23.224 23.614 23.979 25.085 25.650 26.796 27.407 28.262 29.724 31.220 MONO=130.0,WAVE=1.5418, CHOICE=3, END* -0.10 VERSION JANUARY 1990 ICDD 46-1964 Indexing benchmark D-2 13.601000 14.757000 15.492000 16.462999 17.419001 18.924999 19.730000 20.131001 20.841000 22.507999 23.224001 23.614000 23.979000 25.084999 25.650000 26.796000 27.407000 28.261999 29.724001 31.219999 STOP LIMITS FIGURE OF MERIT REQUIRED= 10 MAX NUMBER OF UNINDEXED LINES IN FIGURE OF MERIT TEST= 1 THE 7 FIRST LINES ADJUSTED BY THEIR HIGHER ORDERS CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY MAX CELL EDGE= 25.0 MAX CELL VOLUME= 2000.0 D1= .000200 SSQTL= .050000 D2= .000400 WAVE= 1.541800 NUMBER OF TEST LINES= 19 IQ REQUIRED= 16 ** CUBIC TEST ********************* MAX. VOLUME= 2000. SELECTED BASE LINES (1) (2) BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 6 ** TETRAGONAL TEST **************** MAX. VOLUME= 2000. SELECTED BASE LINES (1,2) (1,3) (2,3) BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 BASE LINE TWO.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 ** HEXAGONAL TEST ***************** MAX. VOLUME= 2000. SELECTED BASE LINES (1,2) (1,3) (2,3) BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 BASE LINE TWO.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 ** ORTHORHOMBIC TEST ************** MAX. VOLUME= 2000. SELECTED BASE LINES (1,2,3) (1,2,4) (1,2,5) (1,3,4) (2,3,4) (1,2,6) BASE LINE ONE.(HKL)-MAX= 2 2 2 MAX H+K+L= 3 BASE LINE TWO.(HKL)-MAX= 2 2 2 MAX H+K+L= 4 BASE LINE THREE.(HKL)-MAX= 2 2 2 MAX H+K+L= 4 ** MONOCLINIC TEST **************** MAX. VOLUME= 2000. MAX BETA ALLOWED= 130 DEG. (020)-SEARCH SELECTED BASE LINES (1,2,3,4) (1,2,3,5) (1,2,4,5) BASE LINE ONE.(HKL)-MAX= 2 2 2 MAX H+K+L= 2 BASE LINE TWO.(HKL)-MAX= 2 2 2 MAX H+K+L= 3 BASE LINE THREE.(HKL)-MAX= 2 2 2 MAX H+K+L= 3 BASE LINE FOUR.(HKL)-MAX= 2 2 2 MAX H+K+L= 4 NUMBER OF SINGLE INDEXED LINES = 8 TOTAL NUMBER OF LINES = 20 A = 16.898121 .027317 A ALFA = 90.000000 .000000 DEG B = 12.059209 .014746 A BETA =129.024872 .069703 DEG C = 12.162401 .011955 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1925.42 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 2 0 0 .013817 .013794 .000023 13.501 13.489 6.5583 -2 0 2 .016286 14.664 0 2 0 .016339 .016346 -.000007 14.688 14.691 6.0309 2 1 0 .017880 15.369 -1 0 2 .017989 .018008 -.000019 15.416 15.424 5.7477 1 1 1 .020252 .020225 .000027 16.363 16.352 5.4171 -2 1 2 .020373 16.412 -1 2 1 .020418 16.430 .022669 17.319 5.1201 0 0 2 .026746 .026627 .000119 18.825 18.783 4.7138 .029059 19.630 4.5223 2 2 0 .030246 .030140 .000106 20.031 19.995 4.4326 1 2 1 .032405 .032485 -.000080 20.741 20.767 4.2825 2 0 1 .032517 20.777 -4 1 2 .037620 22.368 -4 0 1 .037697 22.391 -3 2 2 .037754 .037807 -.000054 22.408 22.424 3.9675 1 3 0 .040171 .040227 -.000056 23.124 23.140 3.8463 -2 1 3 .041519 .041589 -.000070 23.514 23.534 3.7833 -4 0 3 .042799 .042682 .000117 23.879 23.846 3.7263 0 2 2 .042973 23.928 -4 1 3 .046791 .046769 .000022 24.985 24.979 3.5638 2 2 1 .048895 .048864 .000032 25.550 25.542 3.4863 1 3 1 .052918 26.599 -3 2 3 .052990 26.617 -2 3 2 .053299 .053065 .000233 26.696 26.636 3.3392 3 0 1 .055719 .055793 -.000074 27.307 27.325 3.2658 -4 2 3 .059028 28.122 4 1 0 .059192 .059261 -.000069 28.162 28.179 3.1686 -3 0 4 .065140 29.574 -4 0 4 .065145 29.575 0 4 0 .065356 .065385 -.000029 29.624 29.631 3.0155 -2 0 4 .071957 .072032 -.000075 31.120 31.137 2.8738 0 4 1 .072042 31.139 3 2 1 .072139 31.160 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 33 M( 20)= 6 AV.EPS.= .0000674 F 20 = 11.( .019786, 93) M( 20)= 6 AV.EPS.= .0000674 F 20 = 11.( .019786, 93) 2 LINES ARE UNINDEXED M-TEST= 6 UNINDEXED IN THE TEST= 2 NUMBER OF SINGLE INDEXED LINES = 14 TOTAL NUMBER OF LINES = 20 A = 8.893883 .006393 A ALFA = 90.000000 .000000 DEG B = 16.441160 .013768 A BETA = 93.724144 .057386 DEG C = 7.154715 .004346 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1043.99 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 1 1 .013817 .013857 -.000040 13.501 13.521 6.5583 1 2 0 .016339 .016339 .000000 14.688 14.688 6.0309 -1 0 1 .017989 .017985 .000004 15.416 15.414 5.7477 -1 1 1 .020252 .020184 .000068 16.363 16.335 5.4171 1 0 1 .020422 16.432 1 1 1 .022669 .022620 .000049 17.319 17.300 5.1201 -1 2 1 .026746 .026779 -.000033 18.825 18.837 4.7138 1 2 1 .029059 .029216 -.000157 19.630 19.683 4.5223 2 0 0 .030246 .030179 .000067 20.031 20.009 4.4326 2 1 0 .032405 .032378 .000027 20.741 20.732 4.2825 -1 3 1 .037754 .037772 -.000018 22.408 22.413 3.9675 1 3 1 .040171 .040209 -.000037 23.124 23.135 3.8463 -2 1 1 .041519 .041600 -.000081 23.514 23.537 3.7833 1 4 0 .042799 .042721 .000078 23.879 23.857 3.7263 0 0 2 .046635 24.943 0 4 1 .046791 .046835 -.000044 24.985 24.997 3.5638 0 1 2 .048895 .048833 .000062 25.550 25.533 3.4863 2 2 1 .053069 26.637 -1 4 1 .053299 .053161 .000137 26.696 26.661 3.3392 0 2 2 .055429 27.234 1 4 1 .055719 .055598 .000121 27.307 27.277 3.2658 1 1 2 .058815 28.070 -2 3 1 .059192 .059188 .000004 28.162 28.161 3.1686 2 4 0 .065356 .065356 .000000 29.624 29.624 3.0155 1 2 2 .065410 29.637 -2 0 2 .071957 .071940 .000016 31.120 31.116 2.8738 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 26 M( 20)= 13 AV.EPS.= .0000522 F 20 = 23.( .016214, 54) M( 20)= 13 AV.EPS.= .0000522 F 20 = 23.( .016214, 54) 0 LINES ARE UNINDEXED M-TEST= 13 UNINDEXED IN THE TEST= 0 THIS MAY BE THE SOLUTION !!! THE REFINEMENT OF THE CELL WILL NOW BE REPEATED THREE CYCLES MORE. --- GOOD LUCK ! CYCLE RESULTS .007545 .002199 .011659 .001218 .000000 .000000 .007545 .002199 .011659 .001218 .000000 .000000 .007545 .002199 .011659 .001218 .000000 .000000 NUMBER OF SINGLE INDEXED LINES = 14 TOTAL NUMBER OF LINES = 20 A = 8.893883 .006393 A ALFA = 90.000000 .000000 DEG B = 16.441160 .013768 A BETA = 93.724144 .057386 DEG C = 7.154715 .004346 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1043.99 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 1 1 .013817 .013857 -.000040 13.501 13.521 6.5583 1 2 0 .016339 .016339 .000000 14.688 14.688 6.0309 -1 0 1 .017989 .017985 .000004 15.416 15.414 5.7477 -1 1 1 .020252 .020184 .000068 16.363 16.335 5.4171 1 0 1 .020422 16.432 1 1 1 .022669 .022620 .000049 17.319 17.300 5.1201 -1 2 1 .026746 .026779 -.000033 18.825 18.837 4.7138 1 2 1 .029059 .029216 -.000157 19.630 19.683 4.5223 2 0 0 .030246 .030179 .000067 20.031 20.009 4.4326 2 1 0 .032405 .032378 .000027 20.741 20.732 4.2825 -1 3 1 .037754 .037772 -.000018 22.408 22.413 3.9675 1 3 1 .040171 .040209 -.000037 23.124 23.135 3.8463 -2 1 1 .041519 .041600 -.000081 23.514 23.537 3.7833 1 4 0 .042799 .042721 .000078 23.879 23.857 3.7263 0 0 2 .046635 24.943 0 4 1 .046791 .046835 -.000044 24.985 24.997 3.5638 0 1 2 .048895 .048833 .000062 25.550 25.533 3.4863 2 2 1 .053069 26.637 -1 4 1 .053299 .053161 .000137 26.696 26.661 3.3392 0 2 2 .055429 27.234 1 4 1 .055719 .055598 .000121 27.307 27.277 3.2658 1 1 2 .058815 28.070 -2 3 1 .059192 .059188 .000004 28.162 28.161 3.1686 2 4 0 .065356 .065356 .000000 29.624 29.624 3.0155 1 2 2 .065410 29.637 -2 0 2 .071957 .071940 .000016 31.120 31.116 2.8738 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 26 M( 20)= 13 AV.EPS.= .0000522 F 20 = 23.( .016214, 54) M( 20)= 13 AV.EPS.= .0000522 F 20 = 23.( .016214, 54) M CF. J.APPL.CRYST. 1(1968)108 F CF. J.APPL.CRYST. 12(1979)60 0 LINES ARE UNINDEXED M-TEST= 13 UNINDEXED IN THE TEST= 0 ANY COMMON FACTOR IN THE QUADRATIC FORMS ? ? CHECK CONVERGENCE IN THE REFINEMENT (EV. USE PROGRAM PIRUM OR PURUM) END OF INDEXING CALCULATIONS The following unit cell reduction is ONLY valid if, and ONLY IF the unit cell found is PRIMITIVE. If the unit cell found is not primitive, you have to convert the cell to a primitive one and run a cell reduction program separately. *** INPUT CELL *** A= 8.89388 B= 16.44116 C= 7.15471 ALFA= 90.000 BETA= 93.724 GAMMA= 90.000 TOLERANCE= .0500 VOLUME OF INPUT CELL= 1043.99 A3 *** REDUCED-CELL *** A= 7.15471 B= 8.89388 C= 16.44116 ALFA= 90.0000 BETA= 90.0000 GAMMA= 93.7242 VOLUME OF THE REDUCED CELL= 1043.99 A3 REDUCED FORM NUMBER = 34 INT.TAB.1,SECT. 5.1 *** CONVENTIONAL CELL (METRIC SYMMETRY) *** MONOCLINIC P A= 8.89388 B= 16.44116 C= 7.15471 ALFA= 90.0000 BETA= 93.7242 GAMMA= 90.0000 VOLUME OF THE CONVENTIONAL CELL= 1043.99 A3 IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE 13 ....OR PERHAPS THIS WAS THE BEST SOLUTION... NUMBER OF CELLS WITH 16 OR MORE INDEXABLE LINES IN MONOCLINIC (020)-TESTS 18 SOLUTIONS IN MONOCLINIC DOMINANT ZONE TESTS 0 SOLUTIONS IN MONOCLINIC GENERAL TESTS 35 SOLUTIONS IN TRICLINIC TESTS 0 SOLUTIONS