P LATTICE,NONEQUIV.ATOMS 18 11 P21/m MODE OF CALC=RELA unit=bohr 51.646215 9.201077 10.463414 90.000000 90.000000 90.540000 ATOM -1: X=0.54200000 Y=0.33300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.45800000 Y=0.66700000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.70800000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.29200000 Y=0.00000000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.87500000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.12500000 Y=0.00000000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.04200000 Y=0.66700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.95800000 Y=0.33300000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.20800000 Y=0.66700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.79200000 Y=0.33300000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.37500000 Y=0.33300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.62500000 Y=0.66700000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.45800000 Y=0.16700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.54200000 Y=0.83300000 Z=0.00000000 -7: X=0.54200000 Y=0.83300000 Z=0.50000000 -7: X=0.45800000 Y=0.16700000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.29200000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.70800000 Y=0.50000000 Z=0.00000000 -8: X=0.70800000 Y=0.50000000 Z=0.50000000 -8: X=0.29200000 Y=0.50000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.12500000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.87500000 Y=0.50000000 Z=0.00000000 -9: X=0.87500000 Y=0.50000000 Z=0.50000000 -9: X=0.12500000 Y=0.50000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.04200000 Y=0.16700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.95800000 Y=0.83300000 Z=0.00000000 -10: X=0.95800000 Y=0.83300000 Z=0.50000000 -10: X=0.04200000 Y=0.16700000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.20800000 Y=0.16700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -11: X=0.79200000 Y=0.83300000 Z=0.00000000 -11: X=0.79200000 Y=0.83300000 Z=0.50000000 -11: X=0.20800000 Y=0.16700000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.62500000 Y=0.16700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -12: X=0.37500000 Y=0.83300000 Z=0.00000000 -12: X=0.37500000 Y=0.83300000 Z=0.50000000 -12: X=0.62500000 Y=0.16700000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.45800000 Y=0.66700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.54200000 Y=0.33300000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.29200000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -14: X=0.70800000 Y=0.00000000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.12500000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.87500000 Y=0.00000000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.95800000 Y=0.33300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -16: X=0.04200000 Y=0.66700000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.79200000 Y=0.33300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -17: X=0.20800000 Y=0.66700000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.62500000 Y=0.66700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -18: X=0.37500000 Y=0.33300000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000