P LATTICE,NONEQUIV.ATOMS 11 62 Pnma MODE OF CALC=RELA unit=bohr 32.959091 7.429647 27.476051 90.000000 90.000000 90.000000 ATOM -1: X=0.02002000 Y=0.25000000 Z=0.30421000 MULT= 4 ISPLIT= 8 -1: X=0.97998000 Y=0.75000000 Z=0.69579000 -1: X=0.52002000 Y=0.25000000 Z=0.19579000 -1: X=0.47998000 Y=0.75000000 Z=0.80421000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.03672000 Y=0.25000000 Z=0.07145000 MULT= 4 ISPLIT= 8 -2: X=0.96328000 Y=0.75000000 Z=0.92855000 -2: X=0.53672000 Y=0.25000000 Z=0.42855000 -2: X=0.46328000 Y=0.75000000 Z=0.57145000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.07174000 Y=0.25000000 Z=0.55935000 MULT= 4 ISPLIT= 8 -3: X=0.92826000 Y=0.75000000 Z=0.44065000 -3: X=0.57174000 Y=0.25000000 Z=0.94065000 -3: X=0.42826000 Y=0.75000000 Z=0.05935000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.09444000 Y=0.25000000 Z=0.82396000 MULT= 4 ISPLIT= 8 -4: X=0.90556000 Y=0.75000000 Z=0.17604000 -4: X=0.59444000 Y=0.25000000 Z=0.67604000 -4: X=0.40556000 Y=0.75000000 Z=0.32396000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.22801000 Y=0.25000000 Z=0.35142000 MULT= 4 ISPLIT= 8 -5: X=0.77199000 Y=0.75000000 Z=0.64858000 -5: X=0.72801000 Y=0.25000000 Z=0.14858000 -5: X=0.27199000 Y=0.75000000 Z=0.85142000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.24855000 Y=0.25000000 Z=0.02008000 MULT= 4 ISPLIT= 8 -6: X=0.75145000 Y=0.75000000 Z=0.97992000 -6: X=0.74855000 Y=0.25000000 Z=0.47992000 -6: X=0.25145000 Y=0.75000000 Z=0.52008000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.28305000 Y=0.25000000 Z=0.68049000 MULT= 4 ISPLIT= 8 -7: X=0.71695000 Y=0.75000000 Z=0.31951000 -7: X=0.78305000 Y=0.25000000 Z=0.81951000 -7: X=0.21695000 Y=0.75000000 Z=0.18049000 Sb NPT= 781 R0=.000010000 RMT= 2.49 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.34824000 Y=0.25000000 Z=0.18868000 MULT= 4 ISPLIT= 8 -8: X=0.65176000 Y=0.75000000 Z=0.81132000 -8: X=0.84824000 Y=0.25000000 Z=0.31132000 -8: X=0.15176000 Y=0.75000000 Z=0.68868000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.36963000 Y=0.25000000 Z=0.46852000 MULT= 4 ISPLIT= 8 -9: X=0.63037000 Y=0.75000000 Z=0.53148000 -9: X=0.86963000 Y=0.25000000 Z=0.03148000 -9: X=0.13037000 Y=0.75000000 Z=0.96852000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.39254000 Y=0.25000000 Z=0.91198000 MULT= 4 ISPLIT= 8 -10: X=0.60746000 Y=0.75000000 Z=0.08802000 -10: X=0.89254000 Y=0.25000000 Z=0.58802000 -10: X=0.10746000 Y=0.75000000 Z=0.41198000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.43465000 Y=0.25000000 Z=0.69029000 MULT= 4 ISPLIT= 8 -11: X=0.56535000 Y=0.75000000 Z=0.30971000 -11: X=0.93465000 Y=0.25000000 Z=0.80971000 -11: X=0.06535000 Y=0.75000000 Z=0.19029000 Pd NPT= 781 R0=.000010000 RMT= 2.49 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000