P LATTICE,NONEQUIV.ATOMS 7 58 Pnnm MODE OF CALC=RELA unit=bohr 24.129913 29.519412 8.394163 90.000000 90.000000 90.000000 ATOM -1: X=0.14400000 Y=0.03700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.85600000 Y=0.96300000 Z=0.00000000 -1: X=0.35600000 Y=0.53700000 Z=0.50000000 -1: X=0.64400000 Y=0.46300000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.10700000 Y=0.42100000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.89300000 Y=0.57900000 Z=0.00000000 -2: X=0.39300000 Y=0.92100000 Z=0.50000000 -2: X=0.60700000 Y=0.07900000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.15800000 Y=0.71000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.84200000 Y=0.29000000 Z=0.00000000 -3: X=0.34200000 Y=0.21000000 Z=0.50000000 -3: X=0.65800000 Y=0.79000000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01600000 Y=0.18300000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.98400000 Y=0.81700000 Z=0.00000000 -4: X=0.48400000 Y=0.68300000 Z=0.50000000 -4: X=0.51600000 Y=0.31700000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.35000000 Y=0.09800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.65000000 Y=0.90200000 Z=0.00000000 -5: X=0.15000000 Y=0.59800000 Z=0.50000000 -5: X=0.85000000 Y=0.40200000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.35100000 Y=0.42500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.64900000 Y=0.57500000 Z=0.00000000 -6: X=0.14900000 Y=0.92500000 Z=0.50000000 -6: X=0.85100000 Y=0.07500000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.63600000 Y=0.23300000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.36400000 Y=0.76700000 Z=0.00000000 -7: X=0.86400000 Y=0.73300000 Z=0.50000000 -7: X=0.13600000 Y=0.26700000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000