H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 6.698134 6.698134 30.302325 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 1.96 Z: 12.00000 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=0.12310000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.87690000 -2: X=0.66666666 Y=0.33333333 Z=0.62310000 -2: X=0.33333334 Y=0.66666667 Z=0.37690000 Mg NPT= 781 R0=.000100000 RMT= 1.96 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.32 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.08340000 MULT= 4 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.91660000 -4: X=0.00000000 Y=0.00000000 Z=0.58340000 -4: X=0.00000000 Y=0.00000000 Z=0.41660000 N NPT= 781 R0=.000100000 RMT= 1.32 Z: 7.00000 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=0.00000000 MULT= 2 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.19 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000