R LATTICE,NONEQUIV.ATOMS 5 155 R32 MODE OF CALC=RELA unit=bohr 13.109031 13.109031 30.747733 90.000000 90.000000120.000000 ATOM -1: X=0.27500000 Y=0.27500000 Z=0.27500000 MULT= 2 ISPLIT= 4 -1: X=0.72500000 Y=0.72500000 Z=0.72500000 Li NPT= 781 R0=.000100000 RMT= 1.93 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.65600000 Y=0.44999000 Z=0.15500000 MULT= 6 ISPLIT= 8 -2: X=0.44999000 Y=0.15500000 Z=0.65600000 -2: X=0.34400000 Y=0.84500000 Z=0.55001000 -2: X=0.15500000 Y=0.65600000 Z=0.44999000 -2: X=0.84500000 Y=0.55001000 Z=0.34400000 -2: X=0.55001000 Y=0.34400000 Z=0.84500000 Li NPT= 781 R0=.000100000 RMT= 1.93 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.89300000 Y=0.10700000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.10700000 Y=0.50000000 Z=0.89300000 -3: X=0.50000000 Y=0.89300000 Z=0.10700000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.26110000 Y=0.73890000 Z=0.00000000 MULT= 3 ISPLIT= 8 -4: X=0.73890000 Y=0.00000000 Z=0.26110000 -4: X=0.00000000 Y=0.26110000 Z=0.73890000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.10200000 Y=0.10200000 Z=0.10200000 MULT= 2 ISPLIT= 4 -5: X=0.89800000 Y=0.89800000 Z=0.89800000 Si NPT= 781 R0=.000100000 RMT= 1.84 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000