P LATTICE,NONEQUIV.ATOMS 5 92 P41212 MODE OF CALC=RELA unit=bohr 14.946222 14.946222 28.239500 90.000000 90.000000 90.000000 ATOM -1: X=0.18840000 Y=0.18840000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.31160000 Y=0.68840000 Z=0.25000000 -1: X=0.68840000 Y=0.31160000 Z=0.75000000 -1: X=0.81160000 Y=0.81160000 Z=0.50000000 Pr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 59.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.13000000 Y=0.48750000 Z=0.45310000 MULT= 8 ISPLIT= 8 -2: X=0.01250000 Y=0.63000000 Z=0.70310000 -2: X=0.63000000 Y=0.01250000 Z=0.29690000 -2: X=0.87000000 Y=0.51250000 Z=0.95310000 -2: X=0.48750000 Y=0.13000000 Z=0.54690000 -2: X=0.98750000 Y=0.37000000 Z=0.20310000 -2: X=0.37000000 Y=0.98750000 Z=0.79690000 -2: X=0.51250000 Y=0.87000000 Z=0.04690000 Pr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 59.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12920000 Y=0.01490000 Z=0.37530000 MULT= 8 ISPLIT= 8 -3: X=0.48510000 Y=0.62920000 Z=0.62530000 -3: X=0.62920000 Y=0.48510000 Z=0.37470000 -3: X=0.87080000 Y=0.98510000 Z=0.87530000 -3: X=0.01490000 Y=0.12920000 Z=0.62470000 -3: X=0.51490000 Y=0.37080000 Z=0.12530000 -3: X=0.37080000 Y=0.51490000 Z=0.87470000 -3: X=0.98510000 Y=0.87080000 Z=0.12470000 Pr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 59.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33420000 Y=0.31370000 Z=0.30360000 MULT= 8 ISPLIT= 8 -4: X=0.18630000 Y=0.83420000 Z=0.55360000 -4: X=0.83420000 Y=0.18630000 Z=0.44640000 -4: X=0.66580000 Y=0.68630000 Z=0.80360000 -4: X=0.31370000 Y=0.33420000 Z=0.69640000 -4: X=0.81370000 Y=0.16580000 Z=0.05360000 -4: X=0.16580000 Y=0.81370000 Z=0.94640000 -4: X=0.68630000 Y=0.66580000 Z=0.19640000 Si NPT= 781 R0=.000100000 RMT= 2.25 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.28690000 Y=0.07210000 Z=0.19120000 MULT= 8 ISPLIT= 8 -5: X=0.42790000 Y=0.78690000 Z=0.44120000 -5: X=0.78690000 Y=0.42790000 Z=0.55880000 -5: X=0.71310000 Y=0.92790000 Z=0.69120000 -5: X=0.07210000 Y=0.28690000 Z=0.80880000 -5: X=0.57210000 Y=0.21310000 Z=0.94120000 -5: X=0.21310000 Y=0.57210000 Z=0.05880000 -5: X=0.92790000 Y=0.71310000 Z=0.30880000 Si NPT= 781 R0=.000100000 RMT= 2.25 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000