P LATTICE,NONEQUIV.ATOMS 4 57 Pbcm MODE OF CALC=RELA unit=bohr 7.622210 24.704390 10.762368 90.000000 90.000000 90.000000 ATOM -1: X=0.07150000 Y=0.67070000 Z=0.25000000 MULT= 4 ISPLIT=15 -1: X=0.92850000 Y=0.32930000 Z=0.75000000 -1: X=0.92850000 Y=0.17070000 Z=0.25000000 -1: X=0.07150000 Y=0.82930000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.00000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26430000 Y=0.41770000 Z=0.25000000 MULT= 4 ISPLIT=15 -2: X=0.73570000 Y=0.58230000 Z=0.75000000 -2: X=0.73570000 Y=0.91770000 Z=0.25000000 -2: X=0.26430000 Y=0.08230000 Z=0.75000000 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=0.25510000 Y=0.57960000 Z=0.00610000 MULT= 8 ISPLIT=15 -3: X=0.74490000 Y=0.42040000 Z=0.99390000 -3: X=0.25510000 Y=0.57960000 Z=0.49390000 -3: X=0.74490000 Y=0.42040000 Z=0.50610000 -3: X=0.74490000 Y=0.07960000 Z=0.00610000 -3: X=0.25510000 Y=0.92040000 Z=0.99390000 -3: X=0.74490000 Y=0.07960000 Z=0.49390000 -3: X=0.25510000 Y=0.92040000 Z=0.50610000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17250000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.82750000 Y=0.75000000 Z=0.00000000 -4: X=0.17250000 Y=0.25000000 Z=0.50000000 -4: X=0.82750000 Y=0.75000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000