Masson broad step 0.002 Le Bail Method + Size-Strain 20 CYCLE(S) OF REFINEMENT OF 5 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 0.39982; ALPHA 2 0.39982 ****************************** *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) -3.910 HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3 0.0000 0.0006 0.0009 0.0000 -0.2042 1.2254 HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3 0.0011 -0.0038 HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3 1.0000 4.4060 SIZE (6) AND STRAIN (6+1) PARAM. 0.37010E-04 0.37010E-04 0.37010E-04 0.00000E+00 0.00000E+00 0.00000E+00 0.97040E+06 0.97040E+06 0.97040E+06 0.00000E+00 0.00000E+00 0.00000E+00 2.00000 CELL CONSTANTS 0.0341578 0.0341578 0.0341578 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 SIZE AND STRAIN PARAM. 31.00 31.00 31.00 0.00 0.00 0.00 41.00 41.00 41.00 0.00 0.00 0.00 51.00 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 CYCLE20 0ATOM X SHIFT ESD Y SHIFT ESD Z SHIFT ESD B ISO SHIFT ESD ZEROPOINT SHIFT ESD -3.937 0.000 0.118 ****************** * 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 SIZE PARAMETERS 0.35762E-04-0.54576E-08 0.12145E-06 0.35762E-04-0.54576E-08 0.12145E-06 0.35762E-04-0.54576E-08 0.12145E-06 0.00000E+00 0.00000E+00 0.00000E+00 STRAIN PARAMETERS 0.22739E+09 0.59357E+07 0.43215E+08 0.22739E+09 0.59357E+07 0.43215E+08 0.22739E+09 0.59357E+07 0.43215E+08 0.00000E+00 0.00000E+00 0.00000E+00 0.28889E+01 0.52900E-03 0.25039E-01 0 CELL PARAMETERS A SHIFT ESD B SHIFT ESD C SHIFT ESD 0.34158E-01 0.19353E-08 0.73886E-06 0.34158E-01 0.19353E-08 0.73886E-06 0.34158E-01 0.19353E-08 0.73886E-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 5.4107( 0.0001) 5.4107( 0.0001) 5.4107( 0.0001) 90.000( 0.000) 90.000( 0.000) 90.000( 0.000) 0 A* B* C* ALPHA* BETA* GAMMA* 0.184819(0.000002) 0.184819(0.000002) 0.184819(0.000002) 90.000( 0.000) 90.000( 0.000) 90.000( 0.000) 0 REAL CELL VOLUMES RECIPROCAL 158.402( 0.005) 0.0063130( 0.0000002) 0 R FACTORS BEFORE CYCLE 20 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)]) 0.01 PROFILE INTENSITY R (100*SUM[ABS(Y-Y*SCALE)]/SUM[ABS(Y)]) 7.57 WEIGHTED PROFILE R (100*SQRT(SUM[W*(Y-Y*SCALE)**2]/SUM[W*(Y)**2])) 8.83 EXPECTED R (100*SQRT(NUMBER OF DEGREES OF FREEDOM)/SUM[W*(Y)**2]) 9.14 NUCLEAR R (100*SUM[ABS(INUC-INUC*SCALE)]/SUM[INUC]) 0.00 0NUMBER OF DEGREES OF FREEDOM **** 0 SUMMATIONS ACCUMULATED BEFORE CYCLE 20 0SUM[ABS(Y-Y*SCALE)] 0.1198E+06; SUM[ABS(Y)] 0.1584E+07 SUM[Y*SCALE] 0.1582E+07; SUM[W*(Y)**2] 0.1452E+07 SUM[ABS(INUC-INUC*SCALE)] 0.7118E+01; SUM[INUC] 0.2805E+07 SUM[W*(Y-Y*SCALE)**2]/(NUMBER OF DEGREES OF FREEDOM) 0.9335E+00 1. 1. 1. 0.1361697E+03 0.6209102E-06 2. 0. 0. 0.1361697E+03 0.6209102E-06 2. 2. 0. 0.1361697E+03 0.6209102E-06 1 H K L POSN ICALC IOBS DELTA ESD SIZE(A) STRAIN:*A3**2 1 1 1 7334 743564. 743563. -1. 1218. 2 0 0 8471 197896. 197896. 0. 622. 3. 1. 1. 0.1361698E+03 0.6209102E-06 2. 2. 2. 0.1361697E+03 0.6209102E-06 4. 0. 0. 0.1361697E+03 0.6209102E-06 2 2 0 11993 464209. 464209. 0. 970. 3. 3. 1. 0.1361697E+03 0.6209102E-06 4. 2. 0. 0.1361697E+03 0.6209102E-06 3 1 1 14073 382498. 382499. 0. 858. 2 2 2 14703 69170. 69169. 0. 368. 4. 2. 2. 0.1361697E+03 0.6209102E-06 3. 3. 3. 0.1361698E+03 0.6209102E-06 5. 1. 1. 0.1361697E+03 0.6209102E-06 4 0 0 16994 72789. 72789. 0. 411. 3 3 1 18532 167043. 167043. 0. 572. 4. 4. 0. 0.1361697E+03 0.6209102E-06 4 2 0 19018 105513. 105513. 0. 451. 5. 3. 1. 0.1361697E+03 0.6209102E-06 6. 0. 0. 0.1361698E+03 0.6209102E-06 4. 4. 2. 0.1361698E+03 0.6209102E-06 4 2 2 20852 148593. 148593. 0. 560. 6. 2. 0. 0.1361698E+03 0.6209102E-06 3 3 3 22133 30010. 30010. 0. 130. 5 1 1 22133 90032. 90032. 0. 388. 5. 3. 3. 0.1361697E+03 0.6209102E-06 6. 2. 2. 0.1361698E+03 0.6209102E-06 4 4 0 24124 42155. 42155. 0. 324. 4. 4. 4. 0.1361697E+03 0.6209102E-06 5 3 1 25248 117837. 117838. 1. 484. 5. 5. 1. 0.1361697E+03 0.6209102E-06 7. 1. 1. 0.1361697E+03 0.6209102E-06 6 0 0 25612 10243. 10242. 0. 64. 4 4 2 25612 40969. 40968. -1. 254. 6. 4. 0. 0.1361697E+03 0.6209102E-06 6 2 0 27023 57119. 57119. 0. 369. 5 3 3 28038 38358. 38358. 0. 293. 6 2 2 28369 27029. 27029. 0. 259.