P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.445401 8.193853 13.666499 90.000000 90.000000 90.000000 ATOM -1: X=0.00420000 Y=0.25000000 Z=0.68850000 MULT= 4 ISPLIT= 8 -1: X=0.99580000 Y=0.75000000 Z=0.31150000 -1: X=0.50420000 Y=0.25000000 Z=0.81150000 -1: X=0.49580000 Y=0.75000000 Z=0.18850000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.30900000 Y=0.25000000 Z=0.40500000 MULT= 4 ISPLIT= 8 -2: X=0.69100000 Y=0.75000000 Z=0.59500000 -2: X=0.80900000 Y=0.25000000 Z=0.09500000 -2: X=0.19100000 Y=0.75000000 Z=0.90500000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.17440000 Y=0.25000000 Z=0.08310000 MULT= 4 ISPLIT= 8 -3: X=0.82560000 Y=0.75000000 Z=0.91690000 -3: X=0.67440000 Y=0.25000000 Z=0.41690000 -3: X=0.32560000 Y=0.75000000 Z=0.58310000 Si NPT= 781 R0=.000100000 RMT= 1.95 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000