B LATTICE,NONEQUIV.ATOMS 7 229 Im-3m MODE OF CALC=RELA unit=bohr 29.481995 29.481995 29.481995 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.15300000 Z=0.15300000 MULT=12 ISPLIT= 8 -1: X=0.00000000 Y=0.84700000 Z=0.84700000 -1: X=0.84700000 Y=0.00000000 Z=0.15300000 -1: X=0.15300000 Y=0.00000000 Z=0.84700000 -1: X=0.15300000 Y=0.00000000 Z=0.15300000 -1: X=0.84700000 Y=0.00000000 Z=0.84700000 -1: X=0.00000000 Y=0.84700000 Z=0.15300000 -1: X=0.00000000 Y=0.15300000 Z=0.84700000 -1: X=0.15300000 Y=0.84700000 Z=0.00000000 -1: X=0.84700000 Y=0.15300000 Z=0.00000000 -1: X=0.15300000 Y=0.15300000 Z=0.00000000 -1: X=0.84700000 Y=0.84700000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.08 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 ATOM -2: X=0.13157000 Y=0.13157000 Z=0.32262000 MULT=24 ISPLIT= 8 -2: X=0.86843000 Y=0.86843000 Z=0.67738000 -2: X=0.86843000 Y=0.13157000 Z=0.32262000 -2: X=0.13157000 Y=0.86843000 Z=0.67738000 -2: X=0.32262000 Y=0.13157000 Z=0.13157000 -2: X=0.67738000 Y=0.86843000 Z=0.86843000 -2: X=0.86843000 Y=0.86843000 Z=0.32262000 -2: X=0.13157000 Y=0.13157000 Z=0.67738000 -2: X=0.86843000 Y=0.32262000 Z=0.13157000 -2: X=0.13157000 Y=0.67738000 Z=0.86843000 -2: X=0.13157000 Y=0.86843000 Z=0.32262000 -2: X=0.86843000 Y=0.13157000 Z=0.67738000 -2: X=0.67738000 Y=0.86843000 Z=0.13157000 -2: X=0.32262000 Y=0.13157000 Z=0.86843000 -2: X=0.13157000 Y=0.67738000 Z=0.13157000 -2: X=0.86843000 Y=0.32262000 Z=0.86843000 -2: X=0.32262000 Y=0.86843000 Z=0.86843000 -2: X=0.67738000 Y=0.13157000 Z=0.13157000 -2: X=0.13157000 Y=0.32262000 Z=0.86843000 -2: X=0.86843000 Y=0.67738000 Z=0.13157000 -2: X=0.67738000 Y=0.13157000 Z=0.86843000 -2: X=0.32262000 Y=0.86843000 Z=0.13157000 -2: X=0.86843000 Y=0.67738000 Z=0.86843000 -2: X=0.13157000 Y=0.32262000 Z=0.13157000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -3: X=0.75000000 Y=0.00000000 Z=0.50000000 -3: X=0.00000000 Y=0.25000000 Z=0.50000000 -3: X=0.00000000 Y=0.75000000 Z=0.50000000 -3: X=0.50000000 Y=0.00000000 Z=0.25000000 -3: X=0.50000000 Y=0.00000000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 3 ISPLIT=-2 -4: X=0.50000000 Y=0.00000000 Z=0.50000000 -4: X=0.50000000 Y=0.50000000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.29330000 Z=0.29330000 MULT=12 ISPLIT= 8 -6: X=0.00000000 Y=0.70670000 Z=0.70670000 -6: X=0.70670000 Y=0.00000000 Z=0.29330000 -6: X=0.29330000 Y=0.00000000 Z=0.70670000 -6: X=0.29330000 Y=0.00000000 Z=0.29330000 -6: X=0.70670000 Y=0.00000000 Z=0.70670000 -6: X=0.00000000 Y=0.70670000 Z=0.29330000 -6: X=0.00000000 Y=0.29330000 Z=0.70670000 -6: X=0.29330000 Y=0.70670000 Z=0.00000000 -6: X=0.70670000 Y=0.29330000 Z=0.00000000 -6: X=0.29330000 Y=0.29330000 Z=0.00000000 -6: X=0.70670000 Y=0.70670000 Z=0.00000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 ATOM -7: X=0.24277000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -7: X=0.75723000 Y=0.00000000 Z=0.00000000 -7: X=0.00000000 Y=0.24277000 Z=0.00000000 -7: X=0.00000000 Y=0.75723000 Z=0.00000000 -7: X=0.00000000 Y=0.00000000 Z=0.24277000 -7: X=0.00000000 Y=0.00000000 Z=0.75723000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000