P LATTICE,NONEQUIV.ATOMS 9 57 Pbcm MODE OF CALC=RELA unit=bohr 13.872480 26.367349 42.806076 90.000000 90.000000 90.000000 ATOM -1: X=0.38690000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.61310000 Y=0.75000000 Z=0.00000000 -1: X=0.38690000 Y=0.25000000 Z=0.50000000 -1: X=0.61310000 Y=0.75000000 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.14550000 Y=0.52677000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.85450000 Y=0.47323000 Z=0.75000000 -2: X=0.85450000 Y=0.02677000 Z=0.25000000 -2: X=0.14550000 Y=0.97323000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20250000 Y=0.60127000 Z=0.04651000 MULT= 8 ISPLIT= 8 -3: X=0.79750000 Y=0.39873000 Z=0.95349000 -3: X=0.20250000 Y=0.60127000 Z=0.45349000 -3: X=0.79750000 Y=0.39873000 Z=0.54651000 -3: X=0.79750000 Y=0.10127000 Z=0.04651000 -3: X=0.20250000 Y=0.89873000 Z=0.95349000 -3: X=0.79750000 Y=0.10127000 Z=0.45349000 -3: X=0.20250000 Y=0.89873000 Z=0.54651000 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 -4: X=0.43090000 Y=0.47114000 Z=0.10106000 MULT= 8 ISPLIT= 8 -4: X=0.56910000 Y=0.52886000 Z=0.89894000 -4: X=0.43090000 Y=0.47114000 Z=0.39894000 -4: X=0.56910000 Y=0.52886000 Z=0.60106000 -4: X=0.56910000 Y=0.97114000 Z=0.10106000 -4: X=0.43090000 Y=0.02886000 Z=0.89894000 -4: X=0.56910000 Y=0.97114000 Z=0.39894000 -4: X=0.43090000 Y=0.02886000 Z=0.60106000 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 -5: X=0.20140000 Y=0.03023000 Z=0.07252000 MULT= 8 ISPLIT= 8 -5: X=0.79860000 Y=0.96977000 Z=0.92748000 -5: X=0.20140000 Y=0.03023000 Z=0.42748000 -5: X=0.79860000 Y=0.96977000 Z=0.57252000 -5: X=0.79860000 Y=0.53023000 Z=0.07252000 -5: X=0.20140000 Y=0.46977000 Z=0.92748000 -5: X=0.79860000 Y=0.53023000 Z=0.42748000 -5: X=0.20140000 Y=0.46977000 Z=0.57252000 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=0.24220000 Y=0.16839000 Z=0.16782000 MULT= 8 ISPLIT= 8 -6: X=0.75780000 Y=0.83161000 Z=0.83218000 -6: X=0.24220000 Y=0.16839000 Z=0.33218000 -6: X=0.75780000 Y=0.83161000 Z=0.66782000 -6: X=0.75780000 Y=0.66839000 Z=0.16782000 -6: X=0.24220000 Y=0.33161000 Z=0.83218000 -6: X=0.75780000 Y=0.66839000 Z=0.33218000 -6: X=0.24220000 Y=0.33161000 Z=0.66782000 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=0.04660000 Y=0.32418000 Z=0.12824000 MULT= 8 ISPLIT= 8 -7: X=0.95340000 Y=0.67582000 Z=0.87176000 -7: X=0.04660000 Y=0.32418000 Z=0.37176000 -7: X=0.95340000 Y=0.67582000 Z=0.62824000 -7: X=0.95340000 Y=0.82418000 Z=0.12824000 -7: X=0.04660000 Y=0.17582000 Z=0.87176000 -7: X=0.95340000 Y=0.82418000 Z=0.37176000 -7: X=0.04660000 Y=0.17582000 Z=0.62824000 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 -8: X=0.69460000 Y=0.26148000 Z=0.15477000 MULT= 8 ISPLIT= 8 -8: X=0.30540000 Y=0.73852000 Z=0.84523000 -8: X=0.69460000 Y=0.26148000 Z=0.34523000 -8: X=0.30540000 Y=0.73852000 Z=0.65477000 -8: X=0.30540000 Y=0.76148000 Z=0.15477000 -8: X=0.69460000 Y=0.23852000 Z=0.84523000 -8: X=0.30540000 Y=0.76148000 Z=0.34523000 -8: X=0.69460000 Y=0.23852000 Z=0.65477000 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 -9: X=0.61680000 Y=0.38363000 Z=0.25000000 MULT= 4 ISPLIT= 8 -9: X=0.38320000 Y=0.61637000 Z=0.75000000 -9: X=0.38320000 Y=0.88363000 Z=0.25000000 -9: X=0.61680000 Y=0.11637000 Z=0.75000000 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