Operator: A. Le Bail February 2004 Program: TREOR90 ICDD 46-1964 Indexing benchmark B-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,WAVE=1.5418, CEM=20.0,D2=0.0006,D1=0.0003, CHOICE=3, END* 0.0 VERSION JANUARY 1990 ICDD 46-1964 Indexing benchmark B-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= 1.541800 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 NUMBER OF SINGLE INDEXED LINES = 10 TOTAL NUMBER OF LINES = 20 A = 15.020203 .032905 A ALFA = 90.000000 .000000 DEG B = 13.068439 .029360 A BETA = 90.000000 .000000 DEG C = 9.463422 .010884 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1857.58 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 2 0 .013919 13.551 2 1 0 .014022 .014016 .000005 13.601 13.599 6.5103 1 2 0 .016493 .016553 -.000061 14.757 14.784 6.0028 .018166 15.492 5.7196 0 2 1 .020499 .020555 -.000056 16.463 16.486 5.3844 2 1 1 .020652 16.525 1 2 1 .022929 .023189 -.000260 17.419 17.518 5.0910 3 1 0 .027028 .027187 -.000159 18.925 18.981 4.6891 1 0 2 .029353 .029178 .000175 19.730 19.670 4.4996 3 0 1 .030546 .030343 .000202 20.131 20.063 4.4108 1 1 2 .032714 .032658 .000057 20.841 20.823 4.2622 0 3 1 .038087 .037954 .000133 22.508 22.468 3.9501 0 2 2 .040463 23.209 2 1 2 .040515 .040560 -.000045 23.224 23.237 3.8299 1 3 1 .040588 23.245 2 3 0 .041868 .041854 .000013 23.614 23.610 3.7676 4 0 0 .042147 23.694 1 2 2 .043153 .043097 .000056 23.979 23.963 3.7110 .047160 25.085 3.5499 .049272 25.650 3.4729 3 1 2 .053691 .053731 -.000040 26.796 26.806 3.3269 0 4 0 .055676 27.296 4 2 0 .056120 .056066 .000055 27.407 27.393 3.2542 0 0 3 .059604 .059723 -.000119 28.262 28.291 3.1576 1 1 3 .065788 .065837 -.000049 29.724 29.735 3.0056 5 0 0 .065854 29.739 2 4 0 .066213 29.822 4 1 2 .072170 31.167 5 0 1 .072408 .072490 -.000082 31.220 31.238 2.8649 2 4 1 .072849 31.317 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 27 M( 20)= 6 AV.EPS.= .0000922 F 20 = 11.( .029861, 66) M( 20)= 6 AV.EPS.= .0000922 F 20 = 11.( .029861, 66) 3 LINES ARE UNINDEXED M-TEST= 6 UNINDEXED IN THE TEST= 3 ** 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 = 17.772438 .043244 A ALFA = 90.000000 .000000 DEG B = 11.320868 .014735 A BETA = 94.110733 .118122 DEG C = 7.989870 .007260 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1603.42 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 1 1 .014022 .013994 .000027 13.601 13.588 6.5103 1 1 1 .016493 .016489 .000004 14.757 14.755 6.0028 2 0 1 .018166 .018128 .000038 15.492 15.476 5.7196 -2 1 1 .020353 16.404 1 2 0 .020499 .020439 .000059 16.463 16.439 5.3844 2 1 1 .022929 .022765 .000164 17.419 17.356 5.0910 .027028 18.925 4.6891 -1 2 1 .029193 19.676 -3 1 1 .029353 .029206 .000147 19.730 19.680 4.4996 4 0 0 .030259 20.035 1 2 1 .030546 .030400 .000146 20.131 20.082 4.4108 3 1 1 .032714 .032825 -.000110 20.841 20.876 4.2622 -1 0 2 .038087 .038114 -.000028 22.508 22.516 3.9501 1 0 2 .040515 .040527 -.000012 23.224 23.228 3.8299 0 3 0 .041733 23.575 -4 1 1 .041868 .041841 .000026 23.614 23.606 3.7676 4 0 1 .042029 23.660 0 1 2 .042067 23.671 -3 2 1 .043153 .043117 .000036 23.979 23.969 3.7110 -2 1 2 .047160 .047219 -.000059 25.085 25.101 3.5499 5 0 0 .047280 25.117 2 0 2 .047407 25.152 2 3 0 .049272 .049298 -.000025 25.650 25.657 3.4729 1 3 1 .053585 26.769 -5 0 1 .053691 .053622 .000069 26.796 26.778 3.3269 -4 2 1 .055752 27.315 0 2 2 .056120 .055977 .000143 27.407 27.371 3.2542 -1 2 2 .056662 27.542 1 2 2 .059075 28.134 5 0 1 .059604 .059653 -.000049 28.262 28.274 3.1576 2 3 1 .059861 28.324 5 2 0 .065788 .065828 -.000040 29.724 29.733 3.0056 2 2 2 .065955 29.763 -3 3 1 .066302 29.843 4 3 0 .071992 31.128 -5 2 1 .072170 31.167 4 0 2 .072408 .072514 -.000105 31.220 31.243 2.8649 6 1 0 .072721 31.289 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 37 M( 20)= 6 AV.EPS.= .0000678 F 20 = 12.( .021154, 84) M( 20)= 6 AV.EPS.= .0000678 F 20 = 12.( .021154, 84) 1 LINES ARE UNINDEXED M-TEST= 6 UNINDEXED IN THE TEST= 1 NUMBER OF SINGLE INDEXED LINES = 13 TOTAL NUMBER OF LINES = 20 A = 8.850837 .006649 A ALFA = 90.000000 .000000 DEG B = 16.371489 .014420 A BETA = 93.776657 .077861 DEG C = 7.124898 .005112 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1030.17 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 1 1 .014022 .013975 .000046 13.601 13.578 6.5103 1 2 0 .016493 .016488 .000004 14.757 14.755 6.0028 -1 0 1 .018166 .018130 .000036 15.492 15.477 5.7196 -1 1 1 .020348 16.402 1 0 1 .020499 .020624 -.000125 16.463 16.514 5.3844 0 2 1 .020627 16.515 1 1 1 .022929 .022841 .000088 17.419 17.385 5.0910 -1 2 1 .027028 .026999 .000029 18.925 18.915 4.6891 1 2 1 .029353 .029493 -.000140 19.730 19.777 4.4996 2 0 0 .030546 .030477 .000069 20.131 20.108 4.4108 2 1 0 .032714 .032695 .000020 20.841 20.835 4.2622 -1 3 1 .038087 .038086 .000001 22.508 22.508 3.9501 1 3 1 .040515 .040579 -.000065 23.224 23.243 3.8299 -2 1 1 .041868 .041959 -.000091 23.614 23.640 3.7676 1 4 0 .043153 .043096 .000057 23.979 23.963 3.7110 2 1 1 .046946 25.027 0 0 2 .047031 25.050 0 4 1 .047160 .047234 -.000074 25.085 25.105 3.5499 0 1 2 .049272 .049249 .000024 25.650 25.644 3.4729 2 2 1 .053598 26.772 -1 4 1 .053691 .053607 .000085 26.796 26.774 3.3269 0 2 2 .055900 27.352 1 4 1 .056120 .056100 .000020 27.407 27.402 3.2542 1 1 2 .059362 28.203 -2 3 1 .059604 .059697 -.000093 28.262 28.284 3.1576 2 4 0 .065788 .065954 -.000166 29.724 29.762 3.0056 1 2 2 .066013 29.776 -1 3 2 .072112 31.155 -2 0 2 .072408 .072521 -.000113 31.220 31.245 2.8649 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 29 M( 20)= 10 AV.EPS.= .0000672 F 20 = 19.( .020547, 53) M( 20)= 10 AV.EPS.= .0000672 F 20 = 19.( .020547, 53) 0 LINES ARE UNINDEXED M-TEST= 10 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 .007619 .002217 .011758 .001247 .000000 .000000 .007619 .002217 .011758 .001247 .000000 .000000 .007619 .002217 .011758 .001247 .000000 .000000 NUMBER OF SINGLE INDEXED LINES = 13 TOTAL NUMBER OF LINES = 20 A = 8.850837 .006649 A ALFA = 90.000000 .000000 DEG B = 16.371489 .014420 A BETA = 93.776657 .077861 DEG C = 7.124898 .005112 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1030.17 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 1 1 .014022 .013975 .000046 13.601 13.578 6.5103 1 2 0 .016493 .016488 .000004 14.757 14.755 6.0028 -1 0 1 .018166 .018130 .000036 15.492 15.477 5.7196 -1 1 1 .020348 16.402 1 0 1 .020499 .020624 -.000125 16.463 16.514 5.3844 0 2 1 .020627 16.515 1 1 1 .022929 .022841 .000088 17.419 17.385 5.0910 -1 2 1 .027028 .026999 .000029 18.925 18.915 4.6891 1 2 1 .029353 .029493 -.000140 19.730 19.777 4.4996 2 0 0 .030546 .030477 .000069 20.131 20.108 4.4108 2 1 0 .032714 .032695 .000020 20.841 20.835 4.2622 -1 3 1 .038087 .038086 .000001 22.508 22.508 3.9501 1 3 1 .040515 .040579 -.000065 23.224 23.243 3.8299 -2 1 1 .041868 .041959 -.000091 23.614 23.640 3.7676 1 4 0 .043153 .043096 .000057 23.979 23.963 3.7110 2 1 1 .046946 25.027 0 0 2 .047031 25.050 0 4 1 .047160 .047234 -.000074 25.085 25.105 3.5499 0 1 2 .049272 .049249 .000024 25.650 25.644 3.4729 2 2 1 .053598 26.772 -1 4 1 .053691 .053607 .000085 26.796 26.774 3.3269 0 2 2 .055900 27.352 1 4 1 .056120 .056100 .000020 27.407 27.402 3.2542 1 1 2 .059362 28.203 -2 3 1 .059604 .059697 -.000093 28.262 28.284 3.1576 2 4 0 .065788 .065954 -.000166 29.724 29.762 3.0056 1 2 2 .066013 29.776 -1 3 2 .072112 31.155 -2 0 2 .072408 .072521 -.000113 31.220 31.245 2.8649 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 29 M( 20)= 10 AV.EPS.= .0000672 F 20 = 19.( .020547, 53) M( 20)= 10 AV.EPS.= .0000672 F 20 = 19.( .020547, 53) M CF. J.APPL.CRYST. 1(1968)108 F CF. J.APPL.CRYST. 12(1979)60 0 LINES ARE UNINDEXED M-TEST= 10 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= 8.85084 B= 16.37149 C= 7.12490 ALFA= 90.000 BETA= 93.777 GAMMA= 90.000 TOLERANCE= .0500 VOLUME OF INPUT CELL= 1030.17 A3 *** REDUCED-CELL *** A= 7.12490 B= 8.85084 C= 16.37149 ALFA= 90.0000 BETA= 90.0000 GAMMA= 93.7767 VOLUME OF THE REDUCED CELL= 1030.17 A3 REDUCED FORM NUMBER = 34 INT.TAB.1,SECT. 5.1 *** CONVENTIONAL CELL (METRIC SYMMETRY) *** MONOCLINIC P A= 8.85084 B= 16.37149 C= 7.12490 ALFA= 90.0000 BETA= 93.7767 GAMMA= 90.0000 VOLUME OF THE CONVENTIONAL CELL= 1030.17 A3 IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE 10 ....OR PERHAPS THIS WAS THE BEST SOLUTION... NUMBER OF CELLS WITH 16 OR MORE INDEXABLE LINES IN MONOCLINIC (020)-TESTS 145 SOLUTIONS IN MONOCLINIC DOMINANT ZONE TESTS 0 SOLUTIONS IN MONOCLINIC GENERAL TESTS 591 SOLUTIONS IN TRICLINIC TESTS 0 SOLUTIONS