P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 14.475302 7.974644 30.008851 90.000000 90.000000 90.000000 ATOM -1: X=0.26500000 Y=0.25000000 Z=0.04500000 MULT= 4 ISPLIT=15 -1: X=0.73500000 Y=0.75000000 Z=0.95500000 -1: X=0.76500000 Y=0.25000000 Z=0.45500000 -1: X=0.23500000 Y=0.75000000 Z=0.54500000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14600000 Y=0.25000000 Z=0.79600000 MULT= 4 ISPLIT=15 -2: X=0.85400000 Y=0.75000000 Z=0.20400000 -2: X=0.64600000 Y=0.25000000 Z=0.70400000 -2: X=0.35400000 Y=0.75000000 Z=0.29600000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00900000 Y=0.25000000 Z=0.60900000 MULT= 4 ISPLIT=15 -3: X=0.99100000 Y=0.75000000 Z=0.39100000 -3: X=0.50900000 Y=0.25000000 Z=0.89100000 -3: X=0.49100000 Y=0.75000000 Z=0.10900000 S NPT= 781 R0=.000100000 RMT= 2.00000 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 -4: X=0.14400000 Y=0.25000000 Z=0.22100000 MULT= 4 ISPLIT=15 -4: X=0.85600000 Y=0.75000000 Z=0.77900000 -4: X=0.64400000 Y=0.25000000 Z=0.27900000 -4: X=0.35600000 Y=0.75000000 Z=0.72100000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.37100000 Y=0.25000000 Z=0.43400000 MULT= 4 ISPLIT=15 -5: X=0.62900000 Y=0.75000000 Z=0.56600000 -5: X=0.87100000 Y=0.25000000 Z=0.06600000 -5: X=0.12900000 Y=0.75000000 Z=0.93400000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000