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 MONO=130.0,WAVE=1.5418, 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= 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 NUMBER OF SINGLE INDEXED LINES = 12 TOTAL NUMBER OF LINES = 20 A = 15.558342 .019230 A ALFA = 90.000000 .000000 DEG B = 12.004848 .013313 A BETA =100.089653 .112484 DEG C = 7.924628 .008452 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1457.24 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 1 1 .013886 13.535 1 0 1 .014030 .014038 -.000008 13.605 13.609 6.5083 -2 0 1 .016447 .016410 .000037 14.736 14.720 6.0111 0 2 0 .016495 14.758 1 1 1 .018102 .018162 -.000060 15.465 15.490 5.7297 -2 1 1 .020499 .020533 -.000035 16.463 16.477 5.3844 3 0 0 .022929 .022796 .000134 17.419 17.368 5.0910 3 1 0 .026919 18.887 -1 2 1 .027028 .027048 -.000020 18.925 18.932 4.6891 .029353 19.730 4.4996 1 2 1 .030546 .030533 .000013 20.131 20.127 4.4108 -2 2 1 .032714 .032904 -.000190 20.841 20.902 4.2622 -1 0 2 .038087 .038100 -.000013 22.508 22.512 3.9501 4 0 0 .040515 .040525 -.000011 23.224 23.227 3.8299 3 1 1 .041868 .041909 -.000041 23.614 23.626 3.7676 0 1 2 .043153 .043175 -.000022 23.979 23.985 3.7110 -4 0 1 .043319 24.026 2 3 0 .047160 .047244 -.000084 25.085 25.108 3.5499 1 1 2 .049272 .049192 .000080 25.650 25.629 3.4729 -2 3 1 .053691 .053522 .000169 26.796 26.753 3.3269 2 0 2 .056120 .056152 -.000032 27.407 27.415 3.2542 -4 2 1 .059604 .059814 -.000209 28.262 28.313 3.1576 3 3 0 .059908 28.336 -4 0 2 .065788 .065638 .000150 29.724 29.689 3.0056 0 4 0 .065979 29.768 3 0 2 .072408 .072301 .000108 31.220 31.196 2.8649 2 2 2 .072647 31.273 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 26 M( 20)= 6 AV.EPS.= .0000745 F 20 = 13.( .021733, 76) M( 20)= 6 AV.EPS.= .0000745 F 20 = 13.( .021733, 76) 1 LINES ARE UNINDEXED M-TEST= 6 UNINDEXED IN THE TEST= 1 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 = 12 TOTAL NUMBER OF LINES = 20 A = 16.416443 .015747 A ALFA = 90.000000 .000000 DEG B = 7.906144 .009008 A BETA =102.064568 .064767 DEG C = 11.722775 .006656 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1487.90 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 1 1 .014030 .014030 .000001 13.605 13.605 6.5083 2 0 1 .016447 .016445 .000002 14.736 14.736 6.0111 0 0 2 .018102 .018088 .000014 15.465 15.459 5.7297 -2 1 1 .020499 .020553 -.000055 16.463 16.485 5.3844 1 0 2 .022929 .023094 -.000164 17.419 17.482 5.0910 -1 1 2 .027028 .027202 -.000174 18.925 18.986 4.6891 3 0 1 .029353 .029325 .000028 19.730 19.720 4.4996 -3 1 1 .030546 .030733 -.000187 20.131 20.193 4.4108 -3 0 2 .030742 20.196 1 1 2 .032601 20.805 2 0 2 .032714 .032711 .000003 20.841 20.840 4.2622 0 2 0 .038087 .038030 .000057 22.508 22.491 3.9501 1 2 0 .040515 .040336 .000179 23.224 23.172 3.8299 0 0 3 .040698 23.277 -2 0 3 .041868 .041823 .000045 23.614 23.601 3.7676 .043153 23.979 3.7110 1 0 3 .047054 25.056 2 2 0 .047160 .047254 -.000093 25.085 25.110 3.5499 -2 2 1 .049076 25.598 -3 0 3 .049272 .049303 -.000030 25.650 25.658 3.4729 -4 1 2 .053691 .053691 .000000 26.796 26.796 3.3269 -1 2 2 .055724 27.308 0 2 2 .056120 .056118 .000002 27.407 27.406 3.2542 4 1 1 .056323 27.457 3 1 2 .056448 27.488 -3 2 1 .059255 28.177 -2 2 2 .059604 .059942 -.000338 28.262 28.344 3.1576 4 0 2 .065788 .065781 .000007 29.724 29.722 3.0056 0 0 4 .072408 .072353 .000056 31.220 31.208 2.8649 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 28 M( 20)= 6 AV.EPS.= .0000755 F 20 = 11.( .023028, 85) M( 20)= 6 AV.EPS.= .0000755 F 20 = 11.( .023028, 85) 1 LINES ARE UNINDEXED M-TEST= 6 UNINDEXED IN THE TEST= 1 NUMBER OF SINGLE INDEXED LINES = 13 TOTAL NUMBER OF LINES = 20 A = 13.222893 .010157 A ALFA = 90.000000 .000000 DEG B = 9.524724 .028269 A BETA = 92.776703 .048944 DEG C = 13.036428 .006347 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1639.94 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 0 2 .014030 .014020 .000010 13.605 13.600 6.5083 -2 0 1 .016447 .016463 -.000016 14.736 14.744 6.0111 1 0 2 .018102 .018097 .000005 15.465 15.462 5.7297 0 1 2 .020499 .020571 -.000073 16.463 16.492 5.3844 -2 1 1 .022929 .023014 -.000085 17.419 17.451 5.0910 .027028 18.925 4.6891 .029353 19.730 4.4996 3 0 0 .030546 .030662 -.000116 20.131 20.170 4.4108 -1 2 1 .032714 .032780 -.000066 20.841 20.862 4.2622 -2 1 2 .032860 20.888 0 1 3 .038087 .038097 -.000010 22.508 22.511 3.9501 -1 1 3 .040515 .040499 .000016 23.224 23.219 3.8299 3 1 1 .041868 .041723 .000145 23.614 23.573 3.7676 -1 2 2 .042961 23.925 -2 0 3 .043153 .043165 -.000012 23.979 23.982 3.7110 2 0 3 .047160 .047182 -.000022 25.085 25.091 3.5499 -3 1 2 .049272 .049225 .000048 25.650 25.637 3.4729 2 1 3 .053691 .053733 -.000042 26.796 26.807 3.3269 0 0 4 .056120 .056081 .000039 27.407 27.397 3.2542 4 0 1 .059355 28.202 -3 2 1 .059604 .059366 .000238 28.262 28.204 3.1576 -1 3 1 .065534 29.665 -3 1 3 .065788 .065746 .000042 29.724 29.714 3.0056 -4 0 2 .065853 29.739 4 1 1 .065906 29.751 2 0 4 .072388 31.215 -4 1 2 .072408 .072404 .000005 31.220 31.219 2.8649 2 3 0 .072585 31.259 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 26 M( 20)= 7 AV.EPS.= .0000549 F 20 = 14.( .016428, 92) M( 20)= 7 AV.EPS.= .0000549 F 20 = 14.( .016428, 92) 2 LINES ARE UNINDEXED M-TEST= 7 UNINDEXED IN THE TEST= 2 NUMBER OF SINGLE INDEXED LINES = 12 TOTAL NUMBER OF LINES = 20 A = 11.461988 .007297 A ALFA = 90.000000 .000000 DEG B = 19.144548 .018613 A BETA = 91.920059 .076411 DEG C = 7.756546 .008936 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1701.10 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. -1 0 1 .014030 .013969 .000061 13.605 13.575 6.5083 0 2 1 .016375 14.704 1 1 1 .016447 .016487 -.000040 14.736 14.755 6.0111 2 0 0 .018102 .018114 -.000012 15.465 15.470 5.7297 -1 2 1 .020499 .020455 .000044 16.463 16.445 5.3844 .022929 17.419 5.0910 -2 0 1 .027028 .027106 -.000078 18.925 18.953 4.6891 1 3 1 .029353 .029459 -.000106 19.730 19.766 4.4996 1 4 0 .030472 20.106 2 1 1 .030546 .030522 .000024 20.131 20.123 4.4108 2 3 0 .032714 .032708 .000007 20.841 20.839 4.2622 .038087 22.508 3.9501 0 5 0 .040515 .040536 -.000022 23.224 23.230 3.8299 -2 3 1 .041868 .041700 .000168 23.614 23.566 3.7676 -1 0 2 .043153 .043187 -.000035 23.979 23.989 3.7110 3 2 0 .047160 .047243 -.000083 25.085 25.107 3.5499 -3 0 1 .049272 .049301 -.000029 25.650 25.658 3.4729 3 1 1 .053691 .053613 .000078 26.796 26.776 3.3269 -3 2 1 .055787 27.324 -2 0 2 .056120 .055876 .000244 27.407 27.346 3.2542 2 0 2 .059464 28.228 1 3 2 .059604 .059574 .000030 28.262 28.255 3.1576 0 4 2 .065499 29.657 2 2 2 .065788 .065949 -.000161 29.724 29.761 3.0056 -1 6 1 .072342 31.205 4 0 0 .072408 .072458 -.000049 31.220 31.231 2.8649 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 24 M( 20)= 6 AV.EPS.= .0000707 F 20 = 12.( .020843, 86) M( 20)= 6 AV.EPS.= .0000707 F 20 = 12.( .020843, 86) 2 LINES ARE UNINDEXED M-TEST= 6 UNINDEXED IN THE TEST= 2 NUMBER OF SINGLE INDEXED LINES = 13 TOTAL NUMBER OF LINES = 20 A = 8.851457 .006745 A ALFA = 90.000000 .000000 DEG B = 16.372143 .014629 A BETA = 93.793785 .078985 DEG C = 7.125430 .005186 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1030.34 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 1 1 .014030 .013974 .000056 13.605 13.578 6.5083 1 2 0 .016447 .016487 -.000040 14.736 14.754 6.0111 -1 0 1 .018102 .018123 -.000021 15.465 15.473 5.7297 -1 1 1 .020340 16.399 0 2 1 .020499 .020625 -.000126 16.463 16.514 5.3844 1 0 1 .020627 16.515 1 1 1 .022929 .022845 .000085 17.419 17.386 5.0910 -1 2 1 .027028 .026991 .000037 18.925 18.912 4.6891 1 2 1 .029353 .029496 -.000143 19.730 19.778 4.4996 2 0 0 .030546 .030474 .000072 20.131 20.107 4.4108 2 1 0 .032714 .032691 .000023 20.841 20.834 4.2622 -1 3 1 .038087 .038077 .000010 22.508 22.505 3.9501 1 3 1 .040515 .040581 -.000066 23.224 23.243 3.8299 -2 1 1 .041868 .041943 -.000076 23.614 23.636 3.7676 1 4 0 .043153 .043092 .000061 23.979 23.962 3.7110 0 0 2 .047026 25.049 0 4 1 .047160 .047230 -.000070 25.085 25.104 3.5499 0 1 2 .049272 .049243 .000029 25.650 25.642 3.4729 -1 4 1 .053596 26.772 2 2 1 .053691 .053604 .000087 26.796 26.774 3.3269 0 2 2 .055895 27.351 1 4 1 .056120 .056101 .000019 27.407 27.402 3.2542 1 1 2 .059367 28.204 -2 3 1 .059604 .059680 -.000076 28.262 28.280 3.1576 2 4 0 .065788 .065948 -.000160 29.724 29.761 3.0056 1 2 2 .066018 29.777 -1 3 2 .072094 31.150 -2 0 2 .072408 .072491 -.000083 31.220 31.238 2.8649 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 28 M( 20)= 10 AV.EPS.= .0000670 F 20 = 19.( .020950, 53) M( 20)= 10 AV.EPS.= .0000670 F 20 = 19.( .020950, 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 .011757 .001252 .000000 .000000 .007619 .002217 .011757 .001252 .000000 .000000 .007619 .002217 .011757 .001252 .000000 .000000 NUMBER OF SINGLE INDEXED LINES = 13 TOTAL NUMBER OF LINES = 20 A = 8.851457 .006745 A ALFA = 90.000000 .000000 DEG B = 16.372143 .014629 A BETA = 93.793785 .078985 DEG C = 7.125430 .005186 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 1030.34 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 1 1 .014030 .013974 .000056 13.605 13.578 6.5083 1 2 0 .016447 .016487 -.000040 14.736 14.754 6.0111 -1 0 1 .018102 .018123 -.000021 15.465 15.473 5.7297 -1 1 1 .020340 16.399 0 2 1 .020499 .020625 -.000126 16.463 16.514 5.3844 1 0 1 .020627 16.515 1 1 1 .022929 .022845 .000085 17.419 17.386 5.0910 -1 2 1 .027028 .026991 .000037 18.925 18.912 4.6891 1 2 1 .029353 .029496 -.000143 19.730 19.778 4.4996 2 0 0 .030546 .030474 .000072 20.131 20.107 4.4108 2 1 0 .032714 .032691 .000023 20.841 20.834 4.2622 -1 3 1 .038087 .038077 .000010 22.508 22.505 3.9501 1 3 1 .040515 .040581 -.000066 23.224 23.243 3.8299 -2 1 1 .041868 .041943 -.000076 23.614 23.636 3.7676 1 4 0 .043153 .043092 .000061 23.979 23.962 3.7110 0 0 2 .047026 25.049 0 4 1 .047160 .047230 -.000070 25.085 25.104 3.5499 0 1 2 .049272 .049243 .000029 25.650 25.642 3.4729 -1 4 1 .053596 26.772 2 2 1 .053691 .053604 .000087 26.796 26.774 3.3269 0 2 2 .055895 27.351 1 4 1 .056120 .056101 .000019 27.407 27.402 3.2542 1 1 2 .059367 28.204 -2 3 1 .059604 .059680 -.000076 28.262 28.280 3.1576 2 4 0 .065788 .065948 -.000160 29.724 29.761 3.0056 1 2 2 .066018 29.777 -1 3 2 .072094 31.150 -2 0 2 .072408 .072491 -.000083 31.220 31.238 2.8649 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 28 M( 20)= 10 AV.EPS.= .0000670 F 20 = 19.( .020950, 53) M( 20)= 10 AV.EPS.= .0000670 F 20 = 19.( .020950, 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= 8.85146 B= 16.37214 C= 7.12543 ALFA= 90.000 BETA= 93.794 GAMMA= 90.000 TOLERANCE= .0500 VOLUME OF INPUT CELL= 1030.34 A3 *** REDUCED-CELL *** A= 7.12543 B= 8.85146 C= 16.37214 ALFA= 90.0000 BETA= 90.0000 GAMMA= 93.7939 VOLUME OF THE REDUCED CELL= 1030.34 A3 REDUCED FORM NUMBER = 34 INT.TAB.1,SECT. 5.1 *** CONVENTIONAL CELL (METRIC SYMMETRY) *** MONOCLINIC P A= 8.85146 B= 16.37214 C= 7.12543 ALFA= 90.0000 BETA= 93.7939 GAMMA= 90.0000 VOLUME OF THE CONVENTIONAL CELL= 1030.34 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 24 SOLUTIONS IN MONOCLINIC DOMINANT ZONE TESTS 0 SOLUTIONS IN MONOCLINIC GENERAL TESTS 121 SOLUTIONS IN TRICLINIC TESTS 0 SOLUTIONS