P LATTICE,NONEQUIV.ATOMS 16 62 Pnma MODE OF CALC=RELA unit=bohr 47.849755 6.427525 21.658907 90.000000 90.000000 90.000000 ATOM -1: X=0.39890000 Y=0.25000000 Z=0.07140000 MULT= 4 ISPLIT= 8 -1: X=0.60110000 Y=0.75000000 Z=0.92860000 -1: X=0.89890000 Y=0.25000000 Z=0.42860000 -1: X=0.10110000 Y=0.75000000 Z=0.57140000 Ta NPT= 781 R0=.000005000 RMT= 2.29 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.37450000 Y=0.25000000 Z=0.78730000 MULT= 4 ISPLIT= 8 -2: X=0.62550000 Y=0.75000000 Z=0.21270000 -2: X=0.87450000 Y=0.25000000 Z=0.71270000 -2: X=0.12550000 Y=0.75000000 Z=0.28730000 Ta NPT= 781 R0=.000005000 RMT= 2.29 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.36300000 Y=0.25000000 Z=0.34540000 MULT= 4 ISPLIT= 8 -3: X=0.63700000 Y=0.75000000 Z=0.65460000 -3: X=0.86300000 Y=0.25000000 Z=0.15460000 -3: X=0.13700000 Y=0.75000000 Z=0.84540000 Ta NPT= 781 R0=.000005000 RMT= 2.29 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.27610000 Y=0.25000000 Z=0.12440000 MULT= 4 ISPLIT= 8 -4: X=0.72390000 Y=0.75000000 Z=0.87560000 -4: X=0.77610000 Y=0.25000000 Z=0.37560000 -4: X=0.22390000 Y=0.75000000 Z=0.62440000 Ta NPT= 781 R0=.000005000 RMT= 2.29 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.23860000 Y=0.25000000 Z=0.85020000 MULT= 4 ISPLIT= 8 -5: X=0.76140000 Y=0.75000000 Z=0.14980000 -5: X=0.73860000 Y=0.25000000 Z=0.64980000 -5: X=0.26140000 Y=0.75000000 Z=0.35020000 Ta NPT= 781 R0=.000005000 RMT= 2.29 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.17610000 Y=0.25000000 Z=0.45050000 MULT= 4 ISPLIT= 8 -6: X=0.82390000 Y=0.75000000 Z=0.54950000 -6: X=0.67610000 Y=0.25000000 Z=0.04950000 -6: X=0.32390000 Y=0.75000000 Z=0.95050000 Ta NPT= 781 R0=.000005000 RMT= 2.29 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.15080000 Y=0.25000000 Z=0.05680000 MULT= 4 ISPLIT= 8 -7: X=0.84920000 Y=0.75000000 Z=0.94320000 -7: X=0.65080000 Y=0.25000000 Z=0.44320000 -7: X=0.34920000 Y=0.75000000 Z=0.55680000 Ta NPT= 781 R0=.000005000 RMT= 2.29 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.04540000 Y=0.25000000 Z=0.19330000 MULT= 4 ISPLIT= 8 -8: X=0.95460000 Y=0.75000000 Z=0.80670000 -8: X=0.54540000 Y=0.25000000 Z=0.30670000 -8: X=0.45460000 Y=0.75000000 Z=0.69330000 Ta NPT= 781 R0=.000005000 RMT= 2.29 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.53700000 Y=0.25000000 Z=0.58430000 MULT= 4 ISPLIT= 8 -9: X=0.46300000 Y=0.75000000 Z=0.41570000 -9: X=0.03700000 Y=0.25000000 Z=0.91570000 -9: X=0.96300000 Y=0.75000000 Z=0.08430000 Ta NPT= 781 R0=.000005000 RMT= 2.29 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.00040000 Y=0.25000000 Z=0.60700000 MULT= 4 ISPLIT= 8 -10: X=0.99960000 Y=0.75000000 Z=0.39300000 -10: X=0.50040000 Y=0.25000000 Z=0.89300000 -10: X=0.49960000 Y=0.75000000 Z=0.10700000 Ta NPT= 781 R0=.000005000 RMT= 2.29 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.45180000 Y=0.25000000 Z=0.26800000 MULT= 4 ISPLIT= 8 -11: X=0.54820000 Y=0.75000000 Z=0.73200000 -11: X=0.95180000 Y=0.25000000 Z=0.23200000 -11: X=0.04820000 Y=0.75000000 Z=0.76800000 P NPT= 781 R0=.000100000 RMT= 1.78 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.40630000 Y=0.25000000 Z=0.53600000 MULT= 4 ISPLIT= 8 -12: X=0.59370000 Y=0.75000000 Z=0.46400000 -12: X=0.90630000 Y=0.25000000 Z=0.96400000 -12: X=0.09370000 Y=0.75000000 Z=0.03600000 P NPT= 781 R0=.000100000 RMT= 1.78 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.28420000 Y=0.25000000 Z=0.49120000 MULT= 4 ISPLIT= 8 -13: X=0.71580000 Y=0.75000000 Z=0.50880000 -13: X=0.78420000 Y=0.25000000 Z=0.00880000 -13: X=0.21580000 Y=0.75000000 Z=0.99120000 P NPT= 781 R0=.000100000 RMT= 1.78 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.19250000 Y=0.25000000 Z=0.22180000 MULT= 4 ISPLIT= 8 -14: X=0.80750000 Y=0.75000000 Z=0.77820000 -14: X=0.69250000 Y=0.25000000 Z=0.27820000 -14: X=0.30750000 Y=0.75000000 Z=0.72180000 P NPT= 781 R0=.000100000 RMT= 1.78 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.14300000 Y=0.25000000 Z=0.66880000 MULT= 4 ISPLIT= 8 -15: X=0.85700000 Y=0.75000000 Z=0.33120000 -15: X=0.64300000 Y=0.25000000 Z=0.83120000 -15: X=0.35700000 Y=0.75000000 Z=0.16880000 P NPT= 781 R0=.000100000 RMT= 1.78 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -16: X=0.07390000 Y=0.25000000 Z=0.40660000 MULT= 4 ISPLIT= 8 -16: X=0.92610000 Y=0.75000000 Z=0.59340000 -16: X=0.57390000 Y=0.25000000 Z=0.09340000 -16: X=0.42610000 Y=0.75000000 Z=0.90660000 P NPT= 781 R0=.000100000 RMT= 1.78 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000