P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 26.607344 16.176056 12.321014 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.48 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23000000 Y=0.25000000 Z=0.51000000 MULT= 4 ISPLIT= 8 -2: X=0.77000000 Y=0.75000000 Z=0.49000000 -2: X=0.73000000 Y=0.25000000 Z=0.99000000 -2: X=0.27000000 Y=0.75000000 Z=0.01000000 Ca NPT= 781 R0=.000050000 RMT= 2.48 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 -3: X=0.41100000 Y=0.25000000 Z=0.09200000 MULT= 4 ISPLIT= 8 -3: X=0.58900000 Y=0.75000000 Z=0.90800000 -3: X=0.91100000 Y=0.25000000 Z=0.40800000 -3: X=0.08900000 Y=0.75000000 Z=0.59200000 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 ATOM -4: X=0.40800000 Y=0.25000000 Z=0.72800000 MULT= 4 ISPLIT= 8 -4: X=0.59200000 Y=0.75000000 Z=0.27200000 -4: X=0.90800000 Y=0.25000000 Z=0.77200000 -4: X=0.09200000 Y=0.75000000 Z=0.22800000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.06900000 Y=0.25000000 Z=0.26200000 MULT= 4 ISPLIT= 8 -5: X=0.93100000 Y=0.75000000 Z=0.73800000 -5: X=0.56900000 Y=0.25000000 Z=0.23800000 -5: X=0.43100000 Y=0.75000000 Z=0.76200000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33400000 Y=0.01700000 Z=0.24900000 MULT= 8 ISPLIT= 8 -6: X=0.66600000 Y=0.98300000 Z=0.75100000 -6: X=0.83400000 Y=0.01700000 Z=0.25100000 -6: X=0.16600000 Y=0.98300000 Z=0.74900000 -6: X=0.16600000 Y=0.51700000 Z=0.74900000 -6: X=0.83400000 Y=0.48300000 Z=0.25100000 -6: X=0.66600000 Y=0.51700000 Z=0.75100000 -6: X=0.33400000 Y=0.48300000 Z=0.24900000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000