P LATTICE,NONEQUIV.ATOMS 18 1 P1 MODE OF CALC=RELA unit=bohr 9.337137 10.495539 17.402488 96.980000 90.050000 90.200000 ATOM -1: X=0.85300000 Y=0.00200000 Z=0.18300000 MULT= 1 ISPLIT= 8 W NPT= 781 R0=.000005000 RMT= 1.75 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.32100000 Y=0.53300000 Z=0.18320000 MULT= 1 ISPLIT= 8 W NPT= 781 R0=.000005000 RMT= 1.75 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.38900000 Y=0.14600000 Z=0.51740000 MULT= 1 ISPLIT= 8 Sb NPT= 781 R0=.000010000 RMT= 1.95 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.79000000 Y=0.64200000 Z=0.51690000 MULT= 1 ISPLIT= 8 Sb NPT= 781 R0=.000010000 RMT= 1.95 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.88300000 Y=0.37600000 Z=0.85100000 MULT= 1 ISPLIT= 8 Sb NPT= 781 R0=.000010000 RMT= 1.95 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.29200000 Y=0.87100000 Z=0.85340000 MULT= 1 ISPLIT= 8 Sb NPT= 781 R0=.000010000 RMT= 1.95 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.06300000 Y=0.30900000 Z=0.25000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.13400000 Y=0.79400000 Z=0.23400000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.64400000 Y=0.71900000 Z=0.14000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.57300000 Y=0.20400000 Z=0.10700000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.71100000 Y=0.03200000 Z=0.37400000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.20300000 Y=0.50100000 Z=0.00200000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.49000000 Y=0.53500000 Z=0.36700000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.66400000 Y=0.37200000 Z=0.62000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.54500000 Y=0.87500000 Z=0.61800000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.17900000 Y=0.14500000 Z=0.75000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.04100000 Y=0.64100000 Z=0.74400000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000