P LATTICE,NONEQUIV.ATOMS 16 62 Pnma MODE OF CALC=RELA unit=bohr 47.969375 6.487241 21.700481 90.000000 90.000000 90.000000 ATOM -1: X=0.39865000 Y=0.25000000 Z=0.06855000 MULT= 4 ISPLIT= 8 -1: X=0.60135000 Y=0.75000000 Z=0.93145000 -1: X=0.89865000 Y=0.25000000 Z=0.43145000 -1: X=0.10135000 Y=0.75000000 Z=0.56855000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.37577000 Y=0.25000000 Z=0.78862000 MULT= 4 ISPLIT= 8 -2: X=0.62423000 Y=0.75000000 Z=0.21138000 -2: X=0.87577000 Y=0.25000000 Z=0.71138000 -2: X=0.12423000 Y=0.75000000 Z=0.28862000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.36264000 Y=0.25000000 Z=0.34442000 MULT= 4 ISPLIT= 8 -3: X=0.63736000 Y=0.75000000 Z=0.65558000 -3: X=0.86264000 Y=0.25000000 Z=0.15558000 -3: X=0.13736000 Y=0.75000000 Z=0.84442000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.27414000 Y=0.25000000 Z=0.12056000 MULT= 4 ISPLIT= 8 -4: X=0.72586000 Y=0.75000000 Z=0.87944000 -4: X=0.77414000 Y=0.25000000 Z=0.37944000 -4: X=0.22586000 Y=0.75000000 Z=0.62056000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.23991000 Y=0.25000000 Z=0.84465000 MULT= 4 ISPLIT= 8 -5: X=0.76009000 Y=0.75000000 Z=0.15535000 -5: X=0.73991000 Y=0.25000000 Z=0.65535000 -5: X=0.26009000 Y=0.75000000 Z=0.34465000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.17706000 Y=0.25000000 Z=0.45971000 MULT= 4 ISPLIT= 8 -6: X=0.82294000 Y=0.75000000 Z=0.54029000 -6: X=0.67706000 Y=0.25000000 Z=0.04029000 -6: X=0.32294000 Y=0.75000000 Z=0.95971000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.15166000 Y=0.25000000 Z=0.05675000 MULT= 4 ISPLIT= 8 -7: X=0.84834000 Y=0.75000000 Z=0.94325000 -7: X=0.65166000 Y=0.25000000 Z=0.44325000 -7: X=0.34834000 Y=0.75000000 Z=0.55675000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.04545000 Y=0.25000000 Z=0.19458000 MULT= 4 ISPLIT= 8 -8: X=0.95455000 Y=0.75000000 Z=0.80542000 -8: X=0.54545000 Y=0.25000000 Z=0.30542000 -8: X=0.45455000 Y=0.75000000 Z=0.69458000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.53574000 Y=0.25000000 Z=0.58414000 MULT= 4 ISPLIT= 8 -9: X=0.46426000 Y=0.75000000 Z=0.41586000 -9: X=0.03574000 Y=0.25000000 Z=0.91586000 -9: X=0.96426000 Y=0.75000000 Z=0.08414000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.00083000 Y=0.25000000 Z=0.60817000 MULT= 4 ISPLIT= 8 -10: X=0.99917000 Y=0.75000000 Z=0.39183000 -10: X=0.50083000 Y=0.25000000 Z=0.89183000 -10: X=0.49917000 Y=0.75000000 Z=0.10817000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.45090000 Y=0.25000000 Z=0.24890000 MULT= 4 ISPLIT= 8 -11: X=0.54910000 Y=0.75000000 Z=0.75110000 -11: X=0.95090000 Y=0.25000000 Z=0.25110000 -11: X=0.04910000 Y=0.75000000 Z=0.74890000 P NPT= 781 R0=.000100000 RMT= 2.05 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=0.42282000 Y=0.25000000 Z=0.55240000 MULT= 4 ISPLIT= 8 -12: X=0.57718000 Y=0.75000000 Z=0.44760000 -12: X=0.92282000 Y=0.25000000 Z=0.94760000 -12: X=0.07718000 Y=0.75000000 Z=0.05240000 P NPT= 781 R0=.000100000 RMT= 2.05 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=0.28040000 Y=0.25000000 Z=0.50010000 MULT= 4 ISPLIT= 8 -13: X=0.71960000 Y=0.75000000 Z=0.49990000 -13: X=0.78040000 Y=0.25000000 Z=0.99990000 -13: X=0.21960000 Y=0.75000000 Z=0.00010000 P NPT= 781 R0=.000100000 RMT= 2.05 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=0.19732000 Y=0.25000000 Z=0.24620000 MULT= 4 ISPLIT= 8 -14: X=0.80268000 Y=0.75000000 Z=0.75380000 -14: X=0.69732000 Y=0.25000000 Z=0.25380000 -14: X=0.30268000 Y=0.75000000 Z=0.74620000 P NPT= 781 R0=.000100000 RMT= 2.05 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=0.15839000 Y=0.25000000 Z=0.68830000 MULT= 4 ISPLIT= 8 -15: X=0.84161000 Y=0.75000000 Z=0.31170000 -15: X=0.65839000 Y=0.25000000 Z=0.81170000 -15: X=0.34161000 Y=0.75000000 Z=0.18830000 P NPT= 781 R0=.000100000 RMT= 2.05 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=0.07268000 Y=0.25000000 Z=0.41910000 MULT= 4 ISPLIT= 8 -16: X=0.92732000 Y=0.75000000 Z=0.58090000 -16: X=0.57268000 Y=0.25000000 Z=0.08090000 -16: X=0.42732000 Y=0.75000000 Z=0.91910000 P NPT= 781 R0=.000100000 RMT= 2.05 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000