langfsh Le Bail Method 40 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 0.20 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 1.54056 ****************************** *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 0.00000 OVERALL TEMP. FACTOR 0.00000 ZEROPOINT( 1) 7.764 HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3 0.0012 -0.0004 0.0004 0.0358 -0.2698 1.7018 HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3 0.0068 -0.0104 CELL CONSTANTS 0.0341482 0.0341482 0.0341482 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. 61.00 51.00 31.00 81.00 71.00 41.00 91.00 101.00 CELL CONSTANTS 21.00 21.00 21.00 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 CYCLE40 0ATOM X SHIFT ESD Y SHIFT ESD Z SHIFT ESD B ISO SHIFT ESD ZEROPOINT SHIFT ESD 7.764 0.000 0.037 ****************** * PATTERN 1 * *Phase 1 * ****************** 0 PREFERRED ORIENTATION SHIFT ESD ASYMMETRY SHIFT ESD SCALE1 SHIFT ESD SCALE2 SHIFT ESD 1.00000 1.00000 20.00000 0.00000 0OVERALL B-FACTOR SHIFT ESD 0.00000 0 HALFWIDTH PARAMETERS U SHIFT ESD V SHIFT ESD W SHIFT ESD 0.11792E-02 0.63375E-09 0.54310E-04 -0.45050E-03-0.75029E-09 0.36519E-04 0.44962E-03 0.26779E-09 0.14189E-04 U SHIFT ESD V SHIFT ESD W SHIFT ESD 0.35706E-01-0.53790E-07 0.33428E-02 -0.26954E+00 0.12635E-06 0.14009E-01 0.17018E+01-0.78006E-07 0.90028E-02 U SHIFT ESD V SHIFT ESD W SHIFT ESD 0.67706E-02-0.10940E-06 0.28784E-02 -0.10285E-01 0.61911E-06 0.10370E-01 0 CELL PARAMETERS A SHIFT ESD B SHIFT ESD C SHIFT ESD 0.34148E-01-0.11841E-08 0.30472E-06 0.34148E-01-0.11841E-08 0.30472E-06 0.34148E-01-0.11841E-08 0.30472E-06 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 5.4115( 0.0000) 5.4115( 0.0000) 5.4115( 0.0000) 90.000( 0.000) 90.000( 0.000) 90.000( 0.000) 0 A* B* C* ALPHA* BETA* GAMMA* 0.184792(0.000001) 0.184792(0.000001) 0.184792(0.000001) 90.000( 0.000) 90.000( 0.000) 90.000( 0.000) 0 REAL CELL VOLUMES RECIPROCAL 158.470( 0.002) 0.0063103( 0.0000001) 0 R FACTORS BEFORE CYCLE 40 RI AND RF FOR PHASE 1 0(STRUCTURE FACTOR)**2 R (100*SUM[ABS(I-I*SCALE)]/SUM[ABS(I)]) 0.00 0(STRUCTURE FACTOR) R (100*SUM[ABS(F-F*SCALE)]/SUM[ABS(F)]) 0.00 PROFILE INTENSITY R (100*SUM[ABS(Y-Y*SCALE)]/SUM[ABS(Y)]) 22.94 WEIGHTED PROFILE R (100*SQRT(SUM[W*(Y-Y*SCALE)**2]/SUM[W*(Y)**2])) 14.78 EXPECTED R (100*SQRT(NUMBER OF DEGREES OF FREEDOM)/SUM[W*(Y)**2]) 7.79 NUCLEAR R (100*SUM[ABS(INUC-INUC*SCALE)]/SUM[INUC]) 0.00 0NUMBER OF DEGREES OF FREEDOM 6491 0 SUMMATIONS ACCUMULATED BEFORE CYCLE 40 0SUM[ABS(Y-Y*SCALE)] 0.3515E+06; SUM[ABS(Y)] 0.1532E+07 SUM[Y*SCALE] 0.1334E+07; SUM[W*(Y)**2] 0.1068E+07 SUM[ABS(INUC-INUC*SCALE)] 0.3202E+01; SUM[INUC] 0.2362E+07 SUM[W*(Y-Y*SCALE)**2]/(NUMBER OF DEGREES OF FREEDOM) 0.3598E+01 1 H K L POSN ICALC IOBS DELTA ESD SIZE(A) STRAIN:*A3**2 1 1 1 2862 468004. 468005. 0. 1617. 2 0 0 3316 157891. 157891. 0. 1056. 2 2 0 4756 311324. 311325. 0. 1565. 3 1 1 5642 282394. 282394. 0. 1413. 2 2 2 5917 55390. 55390. 0. 879. 4 0 0 6949 53099. 53099. 0. 1319. 3 3 1 7678 120147. 120147. 0. 1138. 4 2 0 7915 80443. 80443. 0. 894. 4 2 2 8850 114553. 114554. 0. 1429. 5 1 1 9548 66694. 66694. 0. 813. 3 3 3 9548 45282. 45283. 0. 552. 4 4 0 10734 52829. 52829. 0. 1414. 5 3 1 11480 162232. 162233. 0. 1244. 6 0 0 11739 49673. 49673. 0. 623. 4 4 2 11739 25724. 25724. 0. 323. 6 2 0 12846 118575. 118575. 0. 1486. 5 3 3 13802 109123. 109123. 0. 1213. 6 2 2 14161 88731. 88731. 0. 1432.