VERSION JANUARY 1990 Tetragonal Li2TiF6 PDF 24-662 a = 4.630 c = 8.935 P42/mnm 4.460000 4.100000 3.270000 2.637000 2.500000 2.315000 2.202000 2.070000 2.016000 1.844000 1.700000 1.667000 1.637000 1.607000 1.537000 1.518000 1.489000 1.392000 1.371000 1.315000 STOP LIMITS FIGURE OF MERIT REQUIRED= 4 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= 1000.0 D1= 0.000200 SSQTL= 0.050000 D2= 0.000400 WAVE= 1.540598 NUMBER OF TEST LINES= 19 IQ REQUIRED= 16 ** CUBIC TEST ********************* MAX. VOLUME= 1000. SELECTED BASE LINES (1) (2) BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 ** TETRAGONAL TEST **************** MAX. VOLUME= 1000. 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 NUMBER OF SINGLE INDEXED LINES = 15 TOTAL NUMBER OF LINES = 20 A = 6.546642 0.001565 A ALFA = 90.000000 0.000000 DEG B = 6.546642 0.001565 A BETA = 90.000000 0.000000 DEG C = 17.833511 0.005171 A GAMMA = 90.000000 0.000000 DEG UNIT CELL VOLUME = 764.32 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 0 4 0.029830 0.029851 -0.000022 19.891 19.898 4.4600 1 1 2 0.035298 0.035152 0.000146 21.658 21.613 4.1000 2 0 0 0.055491 0.055379 0.000113 27.250 27.222 3.2700 2 0 4 0.085329 0.085230 0.000099 33.969 33.948 2.6370 1 1 6 0.094938 0.094855 0.000083 35.892 35.876 2.5000 2 2 0 0.110718 0.110757 -0.000039 38.871 38.878 2.3150 2 0 6 0.122373 0.122544 -0.000172 40.952 40.982 2.2020 3 1 0 0.138477 0.138446 0.000031 43.693 43.688 2.0700 3 1 2 0.145995 0.145909 0.000086 44.927 44.913 2.0160 2 0 8 0.174501 0.174784 -0.000284 49.383 49.426 1.8440 3 1 6 0.205315 0.205612 -0.000297 53.888 53.930 1.7000 0.213524 55.044 1.6670 4 0 0 0.221422 0.221514 -0.000092 56.141 56.153 1.6370 3 1 7 0.229767 0.229866 -0.000100 57.285 57.298 1.6070 2 2 8 0.230163 57.339 3 3 1 0.251172 0.251069 0.000103 60.155 60.141 1.5370 4 0 4 0.251366 60.181 3 1 8 0.257499 0.257852 -0.000353 60.987 61.034 1.5180 0.267627 62.306 1.4890 0.306225 67.198 1.3920 0 0 13 0.315678 0.315306 0.000372 68.368 68.322 1.3710 1 1 13 0.343137 0.342995 0.000142 71.716 71.699 1.3150 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 19 M( 20)= 8 AV.EPS.= 0.0001489 F 20 = 6.(0.023979, 142) M( 20)= 8 AV.EPS.= 0.0001489 F 20 = 6.(0.023979, 142) 3 LINES ARE UNINDEXED M-TEST= 8 UNINDEXED IN THE TEST= 3 ** HEXAGONAL TEST ***************** MAX. VOLUME= 1000. 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= 1000. 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 = 15 TOTAL NUMBER OF LINES = 20 A = 9.268817 0.001984 A ALFA = 90.000000 0.000000 DEG B = 8.921678 0.003193 A BETA = 90.000000 0.000000 DEG C = 4.615807 0.005512 A GAMMA = 90.000000 0.000000 DEG UNIT CELL VOLUME = 381.70 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 2 0 0.029830 0.029818 0.000011 19.891 19.887 4.4600 0 1 1 0.035298 0.035305 -0.000006 21.658 21.660 4.1000 2 0 1 0.055491 0.055477 0.000014 27.250 27.246 3.2700 2 2 1 0.085329 0.085295 0.000034 33.969 33.962 2.6370 2 3 0 0.094718 35.849 0 3 1 0.094938 0.094941 -0.000004 35.892 35.893 2.5000 4 0 0 0.110718 0.110507 0.000211 38.871 38.832 2.3150 2 3 1 0.122373 0.122568 -0.000196 40.952 40.987 2.2020 4 0 1 0.138477 0.138357 0.000120 43.693 43.674 2.0700 4 1 1 0.145995 0.145812 0.000183 44.927 44.897 2.0160 2 4 1 0.174501 0.174751 -0.000250 49.383 49.421 1.8440 4 3 1 0.205315 0.205449 -0.000133 53.888 53.907 1.7000 0.213524 55.044 1.6670 1 5 1 0.221422 0.221122 0.000300 56.141 56.099 1.6370 4 4 0 0.229767 0.229781 -0.000014 57.285 57.287 1.6070 0.251172 60.155 1.5370 1 0 3 0.257499 0.257556 -0.000057 60.987 60.995 1.5180 4 4 1 0.257631 61.005 5 3 1 0.267627 0.267609 0.000018 62.306 62.304 1.4890 6 2 1 0.306225 0.306309 -0.000085 67.198 67.208 1.3920 6 3 0 0.315678 0.315733 -0.000055 68.368 68.375 1.3710 0.343137 68.368 1.3150 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 19 M( 20)= 13 AV.EPS.= 0.0000995 F 20 = 10.(0.015684, 129) M( 20)= 13 AV.EPS.= 0.0000995 F 20 = 10.(0.015684, 129) 3 LINES ARE UNINDEXED M-TEST= 13 UNINDEXED IN THE TEST= 3 NUMBER OF SINGLE INDEXED LINES = 13 TOTAL NUMBER OF LINES = 20 A = 10.522429 0.002413 A ALFA = 90.000000 0.000000 DEG B = 8.931113 0.001295 A BETA = 90.000000 0.000000 DEG C = 6.534542 0.000966 A GAMMA = 90.000000 0.000000 DEG UNIT CELL VOLUME = 614.10 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 0 2 0 0.029830 0.029756 0.000074 19.891 19.866 4.4600 1 2 0 0.035115 21.601 2 0 1 0.035298 0.035332 -0.000034 21.658 21.668 4.1000 0 0 2 0.055491 0.055584 -0.000093 27.250 27.273 3.2700 3 1 0 0.055670 27.295 0 2 2 0.085329 0.085339 -0.000010 33.969 33.971 2.6370 0.094938 35.892 2.5000 0.110718 38.871 2.3150 0 3 2 0.122373 0.122534 -0.000161 40.952 40.981 2.2020 1 4 1 0.138477 0.138277 0.000200 43.693 43.660 2.0700 0.145995 44.927 2.0160 0 4 2 0.174501 0.174606 -0.000105 49.383 49.399 1.8440 1 5 1 0.205315 0.205227 0.000088 53.888 53.875 1.7000 2 3 3 0.213524 0.213450 0.000075 55.044 55.033 1.6670 2 5 1 0.221422 0.221304 0.000118 56.141 56.124 1.6370 0 1 4 0.229767 0.229774 -0.000008 57.285 57.286 1.6070 2 1 4 0.251172 0.251210 -0.000038 60.155 60.160 1.5370 1 2 4 0.257499 0.257450 0.000049 60.987 60.981 1.5180 0 6 0 0.267627 0.267800 -0.000173 62.306 62.329 1.4890 7 2 1 0.306225 0.306244 -0.000020 67.198 67.200 1.3920 6 3 2 0.315459 68.341 4 1 4 0.315678 0.315519 0.000159 68.368 68.348 1.3710 3 6 0 0.316031 68.411 8 0 0 0.343137 0.342978 0.000158 71.716 71.697 1.3150 7 3 1 0.343439 71.752 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 22 M( 20)= 10 AV.EPS.= 0.0000920 F 20 = 7.(0.014905, 194) M( 20)= 10 AV.EPS.= 0.0000920 F 20 = 7.(0.014905, 194) 3 LINES ARE UNINDEXED M-TEST= 10 UNINDEXED IN THE TEST= 3 NUMBER OF SINGLE INDEXED LINES = 14 TOTAL NUMBER OF LINES = 20 A = 16.375473 0.003478 A ALFA = 90.000000 0.000000 DEG B = 13.904997 0.003801 A BETA = 90.000000 0.000000 DEG C = 3.153910 0.000748 A GAMMA = 90.000000 0.000000 DEG UNIT CELL VOLUME = 718.15 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 1 3 0 0.029830 0.029832 -0.000003 19.891 19.892 4.4600 4 0 0 0.035298 0.035404 -0.000106 21.658 21.691 4.1000 5 0 0 0.055491 0.055319 0.000173 27.250 27.207 3.2700 2 5 0 0.085329 0.085572 -0.000243 33.969 34.019 2.6370 4 0 1 0.094938 0.095055 -0.000118 35.892 35.915 2.5000 0 6 0 0.110718 0.110479 0.000239 38.871 38.827 2.3150 1 4 1 0.110966 38.916 4 3 1 0.122373 0.122675 -0.000302 40.952 41.005 2.2020 1 5 1 0.138477 0.138586 -0.000108 43.693 43.711 2.0700 4 6 0 0.145995 0.145883 0.000112 44.927 44.909 2.0160 0.174501 49.383 1.8440 2 8 0 0.205315 0.205258 0.000057 53.888 53.880 1.7000 4 6 1 0.205534 53.919 5 7 0 0.205693 53.941 8 2 1 0.213524 0.213542 -0.000018 55.044 55.046 1.6670 10 0 0 0.221422 0.221274 0.000148 56.141 56.120 1.6370 3 7 1 0.229767 0.229940 -0.000173 57.285 57.308 1.6070 6 7 0 0.230033 57.321 1 9 0 0.250790 60.105 0 2 2 0.250881 60.116 9 2 1 0.251172 0.251159 0.000013 60.155 60.153 1.5370 2 9 0 0.257499 0.257429 0.000070 60.987 60.978 1.5180 11 0 0 0.267627 0.267742 -0.000115 62.306 62.321 1.4890 5 2 2 0.306225 0.306199 0.000025 67.198 67.195 1.3920 0 5 2 0.315327 68.325 9 5 1 0.315605 68.359 2 10 0 0.315678 0.315737 -0.000059 68.368 68.375 1.3710 5 4 2 0.343137 0.343026 0.000111 71.716 71.703 1.3150 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 27 M( 20)= 6 AV.EPS.= 0.0001155 F 20 = 4.(0.020353, 248) M( 20)= 6 AV.EPS.= 0.0001155 F 20 = 4.(0.020353, 248) 1 LINES ARE UNINDEXED M-TEST= 6 UNINDEXED IN THE TEST= 1 THIS MAY BE THE SOLUTION !!! THE REFINEMENT OF THE CELL WILL NOW BE REPEATED THREE CYCLES MORE. --- GOOD LUCK ! CYCLE RESULTS 0.002213 0.003069 0.059651 0.000000 0.000000 0.000000 0.002213 0.003069 0.059651 0.000000 0.000000 0.000000 0.002213 0.003069 0.059651 0.000000 0.000000 0.000000 NUMBER OF SINGLE INDEXED LINES = 14 TOTAL NUMBER OF LINES = 20 A = 16.375473 0.003478 A ALFA = 90.000000 0.000000 DEG B = 13.904997 0.003801 A BETA = 90.000000 0.000000 DEG C = 3.153910 0.000748 A GAMMA = 90.000000 0.000000 DEG UNIT CELL VOLUME = 718.15 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 1 3 0 0.029830 0.029832 -0.000003 19.891 19.892 4.4600 4 0 0 0.035298 0.035404 -0.000106 21.658 21.691 4.1000 5 0 0 0.055491 0.055319 0.000173 27.250 27.207 3.2700 2 5 0 0.085329 0.085572 -0.000243 33.969 34.019 2.6370 4 0 1 0.094938 0.095055 -0.000118 35.892 35.915 2.5000 0 6 0 0.110718 0.110479 0.000239 38.871 38.827 2.3150 1 4 1 0.110966 38.916 4 3 1 0.122373 0.122675 -0.000302 40.952 41.005 2.2020 1 5 1 0.138477 0.138586 -0.000108 43.693 43.711 2.0700 4 6 0 0.145995 0.145883 0.000112 44.927 44.909 2.0160 0.174501 49.383 1.8440 2 8 0 0.205315 0.205258 0.000057 53.888 53.880 1.7000 4 6 1 0.205534 53.919 5 7 0 0.205693 53.941 8 2 1 0.213524 0.213542 -0.000018 55.044 55.046 1.6670 10 0 0 0.221422 0.221274 0.000148 56.141 56.120 1.6370 3 7 1 0.229767 0.229940 -0.000173 57.285 57.308 1.6070 6 7 0 0.230033 57.321 1 9 0 0.250790 60.105 0 2 2 0.250881 60.116 9 2 1 0.251172 0.251159 0.000013 60.155 60.153 1.5370 2 9 0 0.257499 0.257429 0.000070 60.987 60.978 1.5180 11 0 0 0.267627 0.267742 -0.000115 62.306 62.321 1.4890 5 2 2 0.306225 0.306199 0.000025 67.198 67.195 1.3920 0 5 2 0.315327 68.325 9 5 1 0.315605 68.359 2 10 0 0.315678 0.315737 -0.000059 68.368 68.375 1.3710 5 4 2 0.343137 0.343026 0.000111 71.716 71.703 1.3150 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 27 M( 20)= 6 AV.EPS.= 0.0001155 F 20 = 4.(0.020353, 248) M( 20)= 6 AV.EPS.= 0.0001155 F 20 = 4.(0.020353, 248) M CF. J.APPL.CRYST. 1(1968)108 F CF. J.APPL.CRYST. 12(1979)60 1 LINES ARE UNINDEXED M-TEST= 6 UNINDEXED IN THE TEST= 1 ANY COMMON FACTOR IN THE QUADRATIC FORMS ? ? CHECK CONVERGENCE IN THE REFINEMENT (EV. USE PROGRAM PIRUM OR PURUM) END OF INDEXING CALCULATIONS AS A TEST YOU MAY DECREASE THE PARAMETER NIX (UNLESS IT IS ALREADY 0) OR INCREASE THE PARAMETER MERIT ABOVE 6 ....OR PERHAPS THIS WAS THE BEST SOLUTION... NUMBER OF CELLS WITH 16 OR MORE INDEXABLE LINES IN MONOCLINIC (020)-TESTS 0 SOLUTIONS IN MONOCLINIC DOMINANT ZONE TESTS 0 SOLUTIONS IN MONOCLINIC GENERAL TESTS 0 SOLUTIONS IN TRICLINIC TESTS 0 SOLUTIONS USED CPU-TIME= 26.45 SEC.