F LATTICE,NONEQUIV.ATOMS 11 43 Fdd2 MODE OF CALC=RELA unit=bohr 39.362995 41.120441 21.561775 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.25000000 Z=0.25000000 Sn NPT= 781 R0=.000010000 RMT= 2.33 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.15700000 Z=0.12500000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.84300000 Z=0.12500000 -2: X=0.00000000 Y=0.40700000 Z=0.37500000 -2: X=0.50000000 Y=0.09300000 Z=0.37500000 I NPT= 781 R0=.000010000 RMT= 2.33 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09800000 Y=0.00000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -3: X=0.90200000 Y=0.00000000 Z=0.12500000 -3: X=0.15200000 Y=0.25000000 Z=0.37500000 -3: X=0.34800000 Y=0.25000000 Z=0.37500000 I NPT= 781 R0=.000010000 RMT= 2.33 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.09000000 Y=0.00000000 Z=0.34000000 MULT= 4 ISPLIT= 8 -4: X=0.91000000 Y=0.00000000 Z=0.34000000 -4: X=0.16000000 Y=0.25000000 Z=0.59000000 -4: X=0.34000000 Y=0.25000000 Z=0.59000000 S NPT= 781 R0=.000100000 RMT= 1.41 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.18000000 Y=0.00000000 Z=0.41000000 MULT= 4 ISPLIT= 8 -5: X=0.82000000 Y=0.00000000 Z=0.41000000 -5: X=0.07000000 Y=0.25000000 Z=0.66000000 -5: X=0.43000000 Y=0.25000000 Z=0.66000000 S NPT= 781 R0=.000100000 RMT= 1.41 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.04100000 Y=0.10000000 Z=0.41000000 MULT= 4 ISPLIT= 8 -6: X=0.95900000 Y=0.90000000 Z=0.41000000 -6: X=0.20900000 Y=0.35000000 Z=0.66000000 -6: X=0.29100000 Y=0.15000000 Z=0.66000000 S NPT= 781 R0=.000100000 RMT= 1.41 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.18000000 Y=0.04100000 Z=0.53000000 MULT= 4 ISPLIT= 8 -7: X=0.82000000 Y=0.95900000 Z=0.53000000 -7: X=0.07000000 Y=0.29100000 Z=0.78000000 -7: X=0.43000000 Y=0.20900000 Z=0.78000000 S NPT= 781 R0=.000100000 RMT= 1.41 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.51300000 Y=0.09000000 Z=0.03000000 MULT= 4 ISPLIT= 8 -8: X=0.48700000 Y=0.91000000 Z=0.03000000 -8: X=0.73700000 Y=0.34000000 Z=0.28000000 -8: X=0.76300000 Y=0.16000000 Z=0.28000000 S NPT= 781 R0=.000100000 RMT= 1.41 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.32000000 Y=0.00000000 Z=0.15500000 MULT= 4 ISPLIT= 8 -9: X=0.68000000 Y=0.00000000 Z=0.15500000 -9: X=0.93000000 Y=0.25000000 Z=0.40500000 -9: X=0.57000000 Y=0.25000000 Z=0.40500000 S NPT= 781 R0=.000100000 RMT= 1.41 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.54100000 Y=0.10000000 Z=0.15500000 MULT= 4 ISPLIT= 8 -10: X=0.45900000 Y=0.90000000 Z=0.15500000 -10: X=0.70900000 Y=0.35000000 Z=0.40500000 -10: X=0.79100000 Y=0.15000000 Z=0.40500000 S NPT= 781 R0=.000100000 RMT= 1.41 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.41000000 Y=0.00000000 Z=0.21000000 MULT= 4 ISPLIT= 8 -11: X=0.59000000 Y=0.00000000 Z=0.21000000 -11: X=0.84000000 Y=0.25000000 Z=0.46000000 -11: X=0.66000000 Y=0.25000000 Z=0.46000000 S NPT= 781 R0=.000100000 RMT= 1.41 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000