H LATTICE,NONEQUIV.ATOMS 38 156 P3m1 MODE OF CALC=RELA unit=bohr 5.807128 5.807128 90.240092 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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 -2: X=0.66666667 Y=0.33333333 Z=0.94737000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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 -3: X=0.00000000 Y=0.00000000 Z=0.89464000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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=0.33333333 Y=0.66666667 Z=0.84211000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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=0.00000000 Y=0.00000000 Z=0.78947000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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 -6: X=0.66666667 Y=0.33333333 Z=0.73684000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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=0.33333333 Y=0.66666667 Z=0.68421000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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=0.66666667 Y=0.33333333 Z=0.63158000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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=0.00000000 Y=0.00000000 Z=0.57895000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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=0.66666667 Y=0.33333333 Z=0.52632000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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=0.33333333 Y=0.66666667 Z=0.47368000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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 -12: X=0.00000000 Y=0.00000000 Z=0.42105000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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 -13: X=0.33333333 Y=0.66666667 Z=0.36842000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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 -14: X=0.66666667 Y=0.33333333 Z=0.31579000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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 -15: X=0.33333333 Y=0.66666667 Z=0.26316000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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 -16: X=0.00000000 Y=0.00000000 Z=0.21053000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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 -17: X=0.66666667 Y=0.33333333 Z=0.15789000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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 -18: X=0.00000000 Y=0.00000000 Z=0.10526000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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 -19: X=0.33333333 Y=0.66666667 Z=0.05263000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.72 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 -20: X=0.00000000 Y=0.00000000 Z=0.96053000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.66666667 Y=0.33333333 Z=0.90789000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.00000000 Y=0.00000000 Z=0.85526000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.33333333 Y=0.66666667 Z=0.80263000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.00000000 Y=0.00000000 Z=0.75000000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.66666667 Y=0.33333333 Z=0.69737000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.33333333 Y=0.66666667 Z=0.64474000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.66666667 Y=0.33333333 Z=0.59211000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.00000000 Y=0.00000000 Z=0.53947000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -29: X=0.66666667 Y=0.33333333 Z=0.48684000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -30: X=0.33333333 Y=0.66666667 Z=0.43421000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -31: X=0.00000000 Y=0.00000000 Z=0.38158000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -32: X=0.33333333 Y=0.66666667 Z=0.32895000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -33: X=0.66666667 Y=0.33333333 Z=0.27632000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -34: X=0.33333333 Y=0.66666667 Z=0.22368000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -35: X=0.00000000 Y=0.00000000 Z=0.17105000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -36: X=0.66666667 Y=0.33333333 Z=0.11842000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -37: X=0.00000000 Y=0.00000000 Z=0.06579000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -38: X=0.33333333 Y=0.66666667 Z=0.01316000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.81 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000