R LATTICE,NONEQUIV.ATOMS 11 161 R3c MODE OF CALC=RELA unit=bohr 27.938090 27.938090 34.324604 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18624000 Y=0.18624000 Z=0.18624000 MULT= 2 ISPLIT= 4 -2: X=0.68624000 Y=0.68624000 Z=0.68624000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.35050000 Y=0.35050000 Z=0.35050000 MULT= 2 ISPLIT= 4 -3: X=0.85050000 Y=0.85050000 Z=0.85050000 Si NPT= 781 R0=.000100000 RMT= 2.06 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 -4: X=0.50594000 Y=0.00232000 Z=0.24837000 MULT= 6 ISPLIT= 8 -4: X=0.00232000 Y=0.24837000 Z=0.50594000 -4: X=0.00594000 Y=0.74837000 Z=0.50232000 -4: X=0.24837000 Y=0.50594000 Z=0.00232000 -4: X=0.74837000 Y=0.50232000 Z=0.00594000 -4: X=0.50232000 Y=0.00594000 Z=0.74837000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.31292000 Y=0.31626000 Z=0.68354000 MULT= 6 ISPLIT= 8 -5: X=0.31626000 Y=0.68354000 Z=0.31292000 -5: X=0.81292000 Y=0.18354000 Z=0.81626000 -5: X=0.68354000 Y=0.31292000 Z=0.31626000 -5: X=0.18354000 Y=0.81626000 Z=0.81292000 -5: X=0.81626000 Y=0.81292000 Z=0.18354000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.49460000 Y=0.25690000 Z=0.00090000 MULT= 6 ISPLIT= 8 -6: X=0.25690000 Y=0.00090000 Z=0.49460000 -6: X=0.99460000 Y=0.50090000 Z=0.75690000 -6: X=0.00090000 Y=0.49460000 Z=0.25690000 -6: X=0.50090000 Y=0.75690000 Z=0.99460000 -6: X=0.75690000 Y=0.99460000 Z=0.50090000 Si NPT= 781 R0=.000100000 RMT= 2.06 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 -7: X=0.16960000 Y=0.17310000 Z=0.83040000 MULT= 6 ISPLIT= 8 -7: X=0.17310000 Y=0.83040000 Z=0.16960000 -7: X=0.66960000 Y=0.33040000 Z=0.67310000 -7: X=0.83040000 Y=0.16960000 Z=0.17310000 -7: X=0.33040000 Y=0.67310000 Z=0.66960000 -7: X=0.67310000 Y=0.66960000 Z=0.33040000 Si NPT= 781 R0=.000100000 RMT= 2.06 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 -8: X=0.32020000 Y=0.11351000 Z=0.98170000 MULT= 6 ISPLIT= 8 -8: X=0.11351000 Y=0.98170000 Z=0.32020000 -8: X=0.82020000 Y=0.48170000 Z=0.61351000 -8: X=0.98170000 Y=0.32020000 Z=0.11351000 -8: X=0.48170000 Y=0.61351000 Z=0.82020000 -8: X=0.61351000 Y=0.82020000 Z=0.48170000 Si NPT= 781 R0=.000100000 RMT= 2.06 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 -9: X=0.31640000 Y=0.88821000 Z=0.00770000 MULT= 6 ISPLIT= 8 -9: X=0.88821000 Y=0.00770000 Z=0.31640000 -9: X=0.81640000 Y=0.50770000 Z=0.38821000 -9: X=0.00770000 Y=0.31640000 Z=0.88821000 -9: X=0.50770000 Y=0.38821000 Z=0.81640000 -9: X=0.38821000 Y=0.81640000 Z=0.50770000 Si NPT= 781 R0=.000100000 RMT= 2.06 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 -10: X=0.43085000 Y=0.41579000 Z=0.15020000 MULT= 6 ISPLIT= 8 -10: X=0.41579000 Y=0.15020000 Z=0.43085000 -10: X=0.93085000 Y=0.65020000 Z=0.91579000 -10: X=0.15020000 Y=0.43085000 Z=0.41579000 -10: X=0.65020000 Y=0.91579000 Z=0.93085000 -10: X=0.91579000 Y=0.93085000 Z=0.65020000 Si NPT= 781 R0=.000100000 RMT= 2.06 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 -11: X=0.16880000 Y=0.53139000 Z=0.61580000 MULT= 6 ISPLIT= 8 -11: X=0.53139000 Y=0.61580000 Z=0.16880000 -11: X=0.66880000 Y=0.11580000 Z=0.03139000 -11: X=0.61580000 Y=0.16880000 Z=0.53139000 -11: X=0.11580000 Y=0.03139000 Z=0.66880000 -11: X=0.03139000 Y=0.66880000 Z=0.11580000 Si NPT= 781 R0=.000100000 RMT= 2.06 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000