B LATTICE,NONEQUIV.ATOMS 8 88 I41/a MODE OF CALC=RELA unit=bohr 24.494630 24.494630 20.186055 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= 2.18 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=0.08780000 Y=0.00190000 Z=0.42610000 MULT= 8 ISPLIT= 8 -2: X=0.91220000 Y=0.99810000 Z=0.57390000 -2: X=0.24810000 Y=0.83780000 Z=0.17610000 -2: X=0.25190000 Y=0.66220000 Z=0.32390000 -2: X=0.91220000 Y=0.49810000 Z=0.42610000 -2: X=0.08780000 Y=0.50190000 Z=0.57390000 -2: X=0.25190000 Y=0.16220000 Z=0.67610000 -2: X=0.24810000 Y=0.33780000 Z=0.82390000 Al NPT= 781 R0=.000100000 RMT= 2.18 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=0.21810000 Y=0.03930000 Z=0.09940000 MULT= 8 ISPLIT= 8 -3: X=0.78190000 Y=0.96070000 Z=0.90060000 -3: X=0.21070000 Y=0.96810000 Z=0.84940000 -3: X=0.28930000 Y=0.53190000 Z=0.65060000 -3: X=0.78190000 Y=0.46070000 Z=0.09940000 -3: X=0.21810000 Y=0.53930000 Z=0.90060000 -3: X=0.28930000 Y=0.03190000 Z=0.34940000 -3: X=0.21070000 Y=0.46810000 Z=0.15060000 Al NPT= 781 R0=.000100000 RMT= 2.18 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=0.00930000 Y=0.03220000 Z=0.14450000 MULT= 8 ISPLIT= 8 -4: X=0.99070000 Y=0.96780000 Z=0.85550000 -4: X=0.21780000 Y=0.75930000 Z=0.89450000 -4: X=0.28220000 Y=0.74070000 Z=0.60550000 -4: X=0.99070000 Y=0.46780000 Z=0.14450000 -4: X=0.00930000 Y=0.53220000 Z=0.85550000 -4: X=0.28220000 Y=0.24070000 Z=0.39450000 -4: X=0.21780000 Y=0.25930000 Z=0.10550000 Al NPT= 781 R0=.000100000 RMT= 2.18 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=0.42730000 Y=0.15700000 Z=0.14760000 MULT= 8 ISPLIT= 8 -5: X=0.57270000 Y=0.84300000 Z=0.85240000 -5: X=0.09300000 Y=0.17730000 Z=0.89760000 -5: X=0.40700000 Y=0.32270000 Z=0.60240000 -5: X=0.57270000 Y=0.34300000 Z=0.14760000 -5: X=0.42730000 Y=0.65700000 Z=0.85240000 -5: X=0.40700000 Y=0.82270000 Z=0.39760000 -5: X=0.09300000 Y=0.67730000 Z=0.10240000 Al NPT= 781 R0=.000100000 RMT= 2.18 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=0.13020000 Y=0.15700000 Z=0.29010000 MULT= 8 ISPLIT= 8 -6: X=0.86980000 Y=0.84300000 Z=0.70990000 -6: X=0.09300000 Y=0.88020000 Z=0.04010000 -6: X=0.40700000 Y=0.61980000 Z=0.45990000 -6: X=0.86980000 Y=0.34300000 Z=0.29010000 -6: X=0.13020000 Y=0.65700000 Z=0.70990000 -6: X=0.40700000 Y=0.11980000 Z=0.54010000 -6: X=0.09300000 Y=0.38020000 Z=0.95990000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.09980000 Y=0.53530000 Z=0.33140000 MULT= 8 ISPLIT= 8 -7: X=0.90020000 Y=0.46470000 Z=0.66860000 -7: X=0.71470000 Y=0.84980000 Z=0.08140000 -7: X=0.78530000 Y=0.65020000 Z=0.41860000 -7: X=0.90020000 Y=0.96470000 Z=0.33140000 -7: X=0.09980000 Y=0.03530000 Z=0.66860000 -7: X=0.78530000 Y=0.15020000 Z=0.58140000 -7: X=0.71470000 Y=0.34980000 Z=0.91860000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.08780000 Y=0.19670000 Z=0.52550000 MULT= 8 ISPLIT= 8 -8: X=0.91220000 Y=0.80330000 Z=0.47450000 -8: X=0.05330000 Y=0.83780000 Z=0.27550000 -8: X=0.44670000 Y=0.66220000 Z=0.22450000 -8: X=0.91220000 Y=0.30330000 Z=0.52550000 -8: X=0.08780000 Y=0.69670000 Z=0.47450000 -8: X=0.44670000 Y=0.16220000 Z=0.77550000 -8: X=0.05330000 Y=0.33780000 Z=0.72450000 Si NPT= 781 R0=.000100000 RMT= 2.07 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000