H LATTICE,NONEQUIV.ATOMS 2 164 P-3m1 MODE OF CALC=RELA unit=bohr 7.479536 7.479536 9.376821 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 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 -2: X=0.33333333 Y=0.66666667 Z=0.41200000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.58800000 Si NPT= 781 R0=.000100000 RMT= 2.30 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000