B LATTICE,NONEQUIV.ATOMS 8 88 I41/a MODE OF CALC=RELA unit=bohr 24.470064 24.470064 20.142591 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.12500000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.75000000 Z=0.87500000 Al NPT= 781 R0=.000100000 RMT= 2.13 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08880000 Y=0.19760000 Z=0.52530000 MULT= 8 ISPLIT= 8 -2: X=0.91120000 Y=0.80240000 Z=0.47470000 -2: X=0.05240000 Y=0.83880000 Z=0.27530000 -2: X=0.44760000 Y=0.66120000 Z=0.22470000 -2: X=0.91120000 Y=0.30240000 Z=0.52530000 -2: X=0.08880000 Y=0.69760000 Z=0.47470000 -2: X=0.44760000 Y=0.16120000 Z=0.77530000 -2: X=0.05240000 Y=0.33880000 Z=0.72470000 Al NPT= 781 R0=.000100000 RMT= 2.13 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08920000 Y=0.00150000 Z=0.42650000 MULT= 8 ISPLIT= 8 -3: X=0.91080000 Y=0.99850000 Z=0.57350000 -3: X=0.24850000 Y=0.83920000 Z=0.17650000 -3: X=0.25150000 Y=0.66080000 Z=0.32350000 -3: X=0.91080000 Y=0.49850000 Z=0.42650000 -3: X=0.08920000 Y=0.50150000 Z=0.57350000 -3: X=0.25150000 Y=0.16080000 Z=0.67650000 -3: X=0.24850000 Y=0.33920000 Z=0.82350000 Al NPT= 781 R0=.000100000 RMT= 2.13 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21900000 Y=0.03940000 Z=0.09990000 MULT= 8 ISPLIT= 8 -4: X=0.78100000 Y=0.96060000 Z=0.90010000 -4: X=0.21060000 Y=0.96900000 Z=0.84990000 -4: X=0.28940000 Y=0.53100000 Z=0.65010000 -4: X=0.78100000 Y=0.46060000 Z=0.09990000 -4: X=0.21900000 Y=0.53940000 Z=0.90010000 -4: X=0.28940000 Y=0.03100000 Z=0.34990000 -4: X=0.21060000 Y=0.46900000 Z=0.15010000 Al NPT= 781 R0=.000100000 RMT= 2.13 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00940000 Y=0.03150000 Z=0.14560000 MULT= 8 ISPLIT= 8 -5: X=0.99060000 Y=0.96850000 Z=0.85440000 -5: X=0.21850000 Y=0.75940000 Z=0.89560000 -5: X=0.28150000 Y=0.74060000 Z=0.60440000 -5: X=0.99060000 Y=0.46850000 Z=0.14560000 -5: X=0.00940000 Y=0.53150000 Z=0.85440000 -5: X=0.28150000 Y=0.24060000 Z=0.39560000 -5: X=0.21850000 Y=0.25940000 Z=0.10440000 Al NPT= 781 R0=.000100000 RMT= 2.13 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.42890000 Y=0.15710000 Z=0.14730000 MULT= 8 ISPLIT= 8 -6: X=0.57110000 Y=0.84290000 Z=0.85270000 -6: X=0.09290000 Y=0.17890000 Z=0.89730000 -6: X=0.40710000 Y=0.32110000 Z=0.60270000 -6: X=0.57110000 Y=0.34290000 Z=0.14730000 -6: X=0.42890000 Y=0.65710000 Z=0.85270000 -6: X=0.40710000 Y=0.82110000 Z=0.39730000 -6: X=0.09290000 Y=0.67890000 Z=0.10270000 Al NPT= 781 R0=.000100000 RMT= 2.13 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.13030000 Y=0.15690000 Z=0.27960000 MULT= 8 ISPLIT= 8 -7: X=0.86970000 Y=0.84310000 Z=0.72040000 -7: X=0.09310000 Y=0.88030000 Z=0.02960000 -7: X=0.40690000 Y=0.61970000 Z=0.47040000 -7: X=0.86970000 Y=0.34310000 Z=0.27960000 -7: X=0.13030000 Y=0.65690000 Z=0.72040000 -7: X=0.40690000 Y=0.11970000 Z=0.52960000 -7: X=0.09310000 Y=0.38030000 Z=0.97040000 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=0.09810000 Y=0.53500000 Z=0.33290000 MULT= 8 ISPLIT= 8 -8: X=0.90190000 Y=0.46500000 Z=0.66710000 -8: X=0.71500000 Y=0.84810000 Z=0.08290000 -8: X=0.78500000 Y=0.65190000 Z=0.41710000 -8: X=0.90190000 Y=0.96500000 Z=0.33290000 -8: X=0.09810000 Y=0.03500000 Z=0.66710000 -8: X=0.78500000 Y=0.15190000 Z=0.58290000 -8: X=0.71500000 Y=0.34810000 Z=0.91710000 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