H LATTICE,NONEQUIV.ATOMS 5 187 P-6m2 MODE OF CALC=RELA unit=bohr 15.227602 15.227602 8.392463 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 1 ISPLIT= 4 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.79441000 Y=0.20559000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.41118000 Y=0.20559000 Z=0.50000000 -2: X=0.79441000 Y=0.58882000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000 0.5000000-0.8660254 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.19539000 Y=0.80461000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.60922000 Y=0.80461000 Z=0.50000000 -3: X=0.19539000 Y=0.39078000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000 0.5000000-0.8660254 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.53424000 Y=0.46576000 Z=0.00000000 MULT= 3 ISPLIT= 8 -4: X=0.93152000 Y=0.46576000 Z=0.00000000 -4: X=0.53424000 Y=0.06848000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000 0.5000000-0.8660254 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000