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 NIX=10,IDIV=0,MONOSET=7,MONO=130, CEM=20.0,D2=0.0006,D1=0.0003, 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= 10 CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY MAX CELL EDGE= 20.0 MAX CELL VOLUME= 2000.0 D1= .000300 SSQTL= .050000 D2= .000600 WAVE= 1.540598 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 = 9 TOTAL NUMBER OF LINES = 20 A = 11.650499 .007535 A ALFA = 90.000000 .000000 DEG B = 16.370581 .018158 A BETA = 99.511009 .106173 DEG C = 9.085155 .010679 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1708.95 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 1 0 1 .013817 .013789 .000028 13.501 13.487 6.5532 1 1 1 .016003 14.535 0 2 1 .016271 .016247 .000024 14.657 14.646 6.0388 2 0 0 .017934 .017977 -.000043 15.392 15.411 5.7521 2 1 0 .020252 .020191 .000061 16.363 16.338 5.4128 1 2 1 .022669 .022646 .000023 17.319 17.310 5.1162 2 2 0 .026746 .026833 -.000087 18.825 18.856 4.7101 2 0 1 .029059 .029176 -.000117 19.630 19.670 4.5187 -1 0 2 .030246 .030247 -.000001 20.031 20.031 4.4292 -2 2 1 .030414 20.087 -1 1 2 .032405 .032461 -.000057 20.741 20.759 4.2791 1 0 2 .037754 .037866 -.000112 22.408 22.442 3.9644 2 3 0 .037903 22.453 2 2 1 .038033 22.492 1 4 0 .039919 23.050 -2 0 2 .039921 23.051 1 1 2 .040171 .040080 .000092 23.124 23.097 3.8433 3 0 0 .040448 23.204 -2 3 1 .041519 .041485 .000034 23.514 23.504 3.7804 3 1 0 .042662 23.840 0 4 1 .042799 .042816 -.000017 23.879 23.884 3.7234 1 2 2 .046791 .046722 .000069 24.985 24.966 3.5611 -2 2 2 .048895 .048777 .000118 25.550 25.519 3.4836 2 3 1 .049103 25.605 2 4 0 .053299 .053402 -.000103 26.696 26.722 3.3366 3 0 1 .053552 26.761 2 0 2 .055157 27.166 0 5 0 .055352 27.215 3 1 1 .055719 .055766 -.000047 27.307 27.319 3.2633 .059192 28.162 3.1661 0 4 2 .064987 29.538 -1 0 3 .065295 29.610 -1 5 1 .065356 .065332 .000024 29.624 29.618 3.0131 -1 4 2 .065672 29.697 -4 0 1 .071679 31.058 4 0 0 .071957 .071907 .000049 31.120 31.109 2.8716 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 35 M( 20)= 7 AV.EPS.= .0000583 F 20 = 13.( .018232, 85) M( 20)= 7 AV.EPS.= .0000583 F 20 = 13.( .018232, 85) 1 LINES ARE UNINDEXED M-TEST= 7 UNINDEXED IN THE TEST= 1 NUMBER OF SINGLE INDEXED LINES = 13 TOTAL NUMBER OF LINES = 20 A = 8.887910 .007073 A ALFA = 90.000000 .000000 DEG B = 16.429058 .015307 A BETA = 93.756943 .082430 DEG C = 7.150456 .005427 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1041.87 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 1 1 .013817 .013854 -.000036 13.501 13.519 6.5532 1 2 0 .016271 .016337 -.000066 14.657 14.687 6.0388 -1 0 1 .017934 .017970 -.000036 15.392 15.408 5.7521 -1 1 1 .020252 .020169 .000083 16.363 16.329 5.4128 1 0 1 .020428 16.434 0 2 1 .020449 16.443 1 1 1 .022669 .022626 .000043 17.319 17.302 5.1162 -1 2 1 .026746 .026764 -.000018 18.825 18.831 4.7101 1 2 1 .029059 .029221 -.000162 19.630 19.685 4.5187 2 0 0 .030246 .030175 .000071 20.031 20.007 4.4292 2 1 0 .032405 .032373 .000031 20.741 20.731 4.2791 -1 3 1 .037754 .037755 -.000002 22.408 22.408 3.9644 1 3 1 .040171 .040213 -.000041 23.124 23.136 3.8433 -2 1 1 .041519 .041571 -.000052 23.514 23.529 3.7804 1 4 0 .042799 .042717 .000082 23.879 23.856 3.7234 0 0 2 .046621 24.939 0 4 1 .046791 .046829 -.000038 24.985 24.995 3.5611 0 1 2 .048895 .048819 .000076 25.550 25.530 3.4836 2 2 1 .053081 26.640 -1 4 1 .053299 .053143 .000155 26.696 26.656 3.3366 0 2 2 .055414 27.231 1 4 1 .055719 .055601 .000118 27.307 27.277 3.2633 1 1 2 .058820 28.072 -2 3 1 .059192 .059158 .000034 28.162 28.154 3.1661 2 4 0 .065356 .065348 .000008 29.624 29.622 3.0131 1 2 2 .065415 29.638 -1 3 2 .071492 31.017 -2 0 2 .071957 .071881 .000076 31.120 31.103 2.8716 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 28 M( 20)= 11 AV.EPS.= .0000615 F 20 = 20.( .019329, 54) M( 20)= 11 AV.EPS.= .0000615 F 20 = 20.( .019329, 54) 0 LINES ARE UNINDEXED M-TEST= 11 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 .007544 .002198 .011655 .001229 .000000 .000000 .007544 .002198 .011655 .001229 .000000 .000000 .007544 .002198 .011655 .001229 .000000 .000000 NUMBER OF SINGLE INDEXED LINES = 13 TOTAL NUMBER OF LINES = 20 A = 8.887910 .007073 A ALFA = 90.000000 .000000 DEG B = 16.429058 .015307 A BETA = 93.756943 .082430 DEG C = 7.150456 .005427 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1041.87 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 1 1 .013817 .013854 -.000036 13.501 13.519 6.5532 1 2 0 .016271 .016337 -.000066 14.657 14.687 6.0388 -1 0 1 .017934 .017970 -.000036 15.392 15.408 5.7521 -1 1 1 .020252 .020169 .000083 16.363 16.329 5.4128 1 0 1 .020428 16.434 0 2 1 .020449 16.443 1 1 1 .022669 .022626 .000043 17.319 17.302 5.1162 -1 2 1 .026746 .026764 -.000018 18.825 18.831 4.7101 1 2 1 .029059 .029221 -.000162 19.630 19.685 4.5187 2 0 0 .030246 .030175 .000071 20.031 20.007 4.4292 2 1 0 .032405 .032373 .000031 20.741 20.731 4.2791 -1 3 1 .037754 .037755 -.000002 22.408 22.408 3.9644 1 3 1 .040171 .040213 -.000041 23.124 23.136 3.8433 -2 1 1 .041519 .041571 -.000052 23.514 23.529 3.7804 1 4 0 .042799 .042717 .000082 23.879 23.856 3.7234 0 0 2 .046621 24.939 0 4 1 .046791 .046829 -.000038 24.985 24.995 3.5611 0 1 2 .048895 .048819 .000076 25.550 25.530 3.4836 2 2 1 .053081 26.640 -1 4 1 .053299 .053143 .000155 26.696 26.656 3.3366 0 2 2 .055414 27.231 1 4 1 .055719 .055601 .000118 27.307 27.277 3.2633 1 1 2 .058820 28.072 -2 3 1 .059192 .059158 .000034 28.162 28.154 3.1661 2 4 0 .065356 .065348 .000008 29.624 29.622 3.0131 1 2 2 .065415 29.638 -1 3 2 .071492 31.017 -2 0 2 .071957 .071881 .000076 31.120 31.103 2.8716 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 28 M( 20)= 11 AV.EPS.= .0000615 F 20 = 20.( .019329, 54) M( 20)= 11 AV.EPS.= .0000615 F 20 = 20.( .019329, 54) M CF. J.APPL.CRYST. 1(1968)108 F CF. J.APPL.CRYST. 12(1979)60 0 LINES ARE UNINDEXED M-TEST= 11 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= 8.88791 B= 16.42906 C= 7.15046 ALFA= 90.000 BETA= 93.757 GAMMA= 90.000 TOLERANCE= .0500 VOLUME OF INPUT CELL= 1041.87 A3 *** REDUCED-CELL *** A= 7.15046 B= 8.88791 C= 16.42906 ALFA= 90.0000 BETA= 90.0000 GAMMA= 93.7570 VOLUME OF THE REDUCED CELL= 1041.87 A3 REDUCED FORM NUMBER = 34 INT.TAB.1,SECT. 5.1 *** CONVENTIONAL CELL (METRIC SYMMETRY) *** MONOCLINIC P A= 8.88791 B= 16.42906 C= 7.15046 ALFA= 90.0000 BETA= 93.7570 GAMMA= 90.0000 VOLUME OF THE CONVENTIONAL CELL= 1041.87 A3 IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE 11 ....OR PERHAPS THIS WAS THE BEST SOLUTION... NUMBER OF CELLS WITH 16 OR MORE INDEXABLE LINES IN MONOCLINIC (020)-TESTS 138 SOLUTIONS IN MONOCLINIC DOMINANT ZONE TESTS 0 SOLUTIONS IN MONOCLINIC GENERAL TESTS 687 SOLUTIONS IN TRICLINIC TESTS 0 SOLUTIONS