lebailsh Le Bail Method 80 CYCLE(S) OF REFINEMENT OF 10 PARAMETER(S) FOR 1 PATTERNS STOP WHEN SHIFTS LESS THAN 0.03 * E.S.D. RELAXATION FACTORS FOR: ATOMIC PARAMETERS 0.50 TEMPERATURE FACTORS 0.50 SCALE,OCCUPATION,MAGNETIC 0.50 ZEROPOINT,HALFWIDTHS,CELL 0.10 OPTIONS CALLED: LINEPRINTER O/P OF OBS. & CALC. INTENS. FILE FOR FOUR. PROG. CREATED FOR PATTERN 1 (LINE 5 CONTAINS: 0 0 1 0 0 0 1 0 0 0 0) 0X-RAY WAVELENGTHS: ALPHA 1 1.54056; ALPHA 2 1.54439 ****************************** *PATTERN 1 Phase 1 * ****************************** X-RAY NO PREF. ORIENTATION COR. SPACE GROUP FOR PHASE 1 : F M 3 M IM. X-RAY SCATTER. FACT. 0 INITIAL PARAMETERS 0ATOM NTYP MTYP MROT X Y Z B N KX KY KZ 0OVERALL SCALE FACTORS 20.00000 9.60000 OVERALL TEMP. FACTOR 0.00000 ZEROPOINT( 1) 0.631 HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3 0.0033 0.0006 0.0013 0.0229 -0.1947 1.3159 HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3 0.0015 -0.0045 CELL CONSTANTS 0.0341360 0.0341360 0.0341360 0.0000000 0.0000000 0.0000000 THE STRUCT. IS CENTRO., + AND THE EQUIV. POS. ARE: ROTATION MATRIX TRANSLATION VECTOR 0POSITION 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.00000 0.00000 0.00000 0POSITION 2 1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.00000 0.00000 0.00000 0POSITION 3 -1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.00000 0.00000 0.00000 0POSITION 4 -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.00000 0.00000 0.00000 0POSITION 5 0.0 1.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 6 0.0 -1.0 0.0 0.0 0.0 -1.0 1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 7 0.0 1.0 0.0 0.0 0.0 -1.0 -1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 8 0.0 -1.0 0.0 0.0 0.0 1.0 -1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 9 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 0.00000 0.00000 0.00000 0POSITION 10 0.0 0.0 -1.0 1.0 0.0 0.0 0.0 -1.0 0.0 0.00000 0.00000 0.00000 0POSITION 11 0.0 0.0 -1.0 -1.0 0.0 0.0 0.0 1.0 0.0 0.00000 0.00000 0.00000 0POSITION 12 0.0 0.0 1.0 -1.0 0.0 0.0 0.0 -1.0 0.0 0.00000 0.00000 0.00000 0POSITION 13 0.0 1.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.00000 0.00000 0.00000 0POSITION 14 0.0 -1.0 0.0 1.0 0.0 0.0 0.0 0.0 -1.0 0.00000 0.00000 0.00000 0POSITION 15 0.0 1.0 0.0 -1.0 0.0 0.0 0.0 0.0 -1.0 0.00000 0.00000 0.00000 0POSITION 16 0.0 -1.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.00000 0.00000 0.00000 0POSITION 17 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 18 0.0 0.0 -1.0 0.0 -1.0 0.0 1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 19 0.0 0.0 -1.0 0.0 1.0 0.0 -1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 20 0.0 0.0 1.0 0.0 -1.0 0.0 -1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 21 1.0 0.0 0.0 0.0 0.0 1.0 0.0 1.0 0.0 0.00000 0.00000 0.00000 0POSITION 22 1.0 0.0 0.0 0.0 0.0 -1.0 0.0 -1.0 0.0 0.00000 0.00000 0.00000 0POSITION 23 -1.0 0.0 0.0 0.0 0.0 -1.0 0.0 1.0 0.0 0.00000 0.00000 0.00000 0POSITION 24 -1.0 0.0 0.0 0.0 0.0 1.0 0.0 -1.0 0.0 0.00000 0.00000 0.00000 PREF. ORIENTATION PARAM. 1.000 ASYM. PARAM. 1.000000 DENOMINATORS OF MILLER INDICES 1 1 1 CODING OF VARIABLES ATOM X Y Z B N KX KY KZ 0OVERALL SCALE FACTORS 0.00 0.00 OVERALL TEMP. FACTORS 0.00 ZEROPOINT 11.00 HALFWIDTH PARAM. 71.00 21.00 31.00 101.00 91.00 41.00 51.00 61.00 CELL CONSTANTS 81.00 81.00 81.00 0.00 0.00 0.00 PREF. ORIENTATION PARAM. 0.00 ASYM. PARAM. 0.00 NO STRICT CONSTRAINT FUNCTIONS. 1 SHIFTS AND NEW PARAMETERS AFTER CYCLE80 0ATOM X SHIFT ESD Y SHIFT ESD Z SHIFT ESD B ISO SHIFT ESD ZEROPOINT SHIFT ESD -0.380 0.000 0.009 ****************** * PATTERN 1 * *Phase 1 * ****************** 0 PREFERRED ORIENTATION SHIFT ESD ASYMMETRY SHIFT ESD SCALE1 SHIFT ESD SCALE2 SHIFT ESD 1.00000 1.00000 20.00000 9.60000 0OVERALL B-FACTOR SHIFT ESD 0.00000 0 HALFWIDTH PARAMETERS U SHIFT ESD V SHIFT ESD W SHIFT ESD 0.32491E-02 0.28740E-06 0.74539E-04 0.49684E-03-0.53354E-06 0.74830E-04 0.13404E-02 0.27994E-07 0.25379E-04 U SHIFT ESD V SHIFT ESD W SHIFT ESD 0.20793E-01-0.38653E-05 0.12399E-02 -0.18579E+00 0.84424E-05 0.50659E-02 0.13137E+01 0.55441E-05 0.35222E-02 U SHIFT ESD V SHIFT ESD W SHIFT ESD 0.15567E-02-0.77252E-05 0.41338E-03 -0.37953E-02-0.24041E-05 0.13085E-02 0 CELL PARAMETERS A SHIFT ESD B SHIFT ESD C SHIFT ESD 0.34142E-01-0.13997E-09 0.75483E-07 0.34142E-01-0.13997E-09 0.75483E-07 0.34142E-01-0.13997E-09 0.75483E-07 0 D SHIFT ESD E SHIFT ESD F SHIFT ESD 0.00000E+00 0.00000E+00 0.00000E+00 0 CELL PARAMETERS WITH ESTIMATED STANDARD DEVIATIONS FOR PATTERN 1 Phase 1 0 A B C ALPHA BETA GAMMA 5.4120( 0.0000) 5.4120( 0.0000) 5.4120( 0.0000) 90.000( 0.000) 90.000( 0.000) 90.000( 0.000) 0 A* B* C* ALPHA* BETA* GAMMA* 0.184776(0.000000) 0.184776(0.000000) 0.184776(0.000000) 90.000( 0.000) 90.000( 0.000) 90.000( 0.000) 0 REAL CELL VOLUMES RECIPROCAL 158.512( 0.001) 0.0063087( 0.0000000) 0 R FACTORS BEFORE CYCLE 80 RI AND RF FOR PHASE 1 0(STRUCTURE FACTOR)**2 R (100*SUM[ABS(I-I*SCALE)]/SUM[ABS(I)]) 1.28 0(STRUCTURE FACTOR) R (100*SUM[ABS(F-F*SCALE)]/SUM[ABS(F)]) 0.54 PROFILE INTENSITY R (100*SUM[ABS(Y-Y*SCALE)]/SUM[ABS(Y)]) 9.29 WEIGHTED PROFILE R (100*SQRT(SUM[W*(Y-Y*SCALE)**2]/SUM[W*(Y)**2])) 11.91 EXPECTED R (100*SQRT(NUMBER OF DEGREES OF FREEDOM)/SUM[W*(Y)**2]) 4.73 NUCLEAR R (100*SUM[ABS(INUC-INUC*SCALE)]/SUM[INUC]) 1.28 0NUMBER OF DEGREES OF FREEDOM **** 0 SUMMATIONS ACCUMULATED BEFORE CYCLE 80 0SUM[ABS(Y-Y*SCALE)] 0.5644E+06; SUM[ABS(Y)] 0.6078E+07 SUM[Y*SCALE] 0.5976E+07; SUM[W*(Y)**2] 0.5807E+07 SUM[ABS(INUC-INUC*SCALE)] 0.2718E+06; SUM[INUC] 0.2128E+08 SUM[W*(Y-Y*SCALE)**2]/(NUMBER OF DEGREES OF FREEDOM) 0.6341E+01