H LATTICE,NONEQUIV.ATOMS 4 186 P63mc MODE OF CALC=RELA unit=bohr 19.628585 19.628585 12.381486 90.000000 90.000000120.000000 ATOM -1: X=0.81200000 Y=0.18800000 Z=0.31000000 MULT= 6 ISPLIT=15 -1: X=0.62400000 Y=0.81200000 Z=0.81000000 -1: X=0.18800000 Y=0.81200000 Z=0.81000000 -1: X=0.81200000 Y=0.62400000 Z=0.31000000 -1: X=0.37600000 Y=0.18800000 Z=0.31000000 -1: X=0.18800000 Y=0.37600000 Z=0.81000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 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=0.03800000 MULT= 2 ISPLIT=15 -2: X=0.66666666 Y=0.33333333 Z=0.53800000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12500000 Y=0.87500000 Z=0.25000000 MULT= 6 ISPLIT=15 -3: X=0.25000000 Y=0.12500000 Z=0.75000000 -3: X=0.87500000 Y=0.12500000 Z=0.75000000 -3: X=0.12500000 Y=0.25000000 Z=0.25000000 -3: X=0.75000000 Y=0.87500000 Z=0.25000000 -3: X=0.87500000 Y=0.75000000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.53900000 Y=0.46100000 Z=0.06300000 MULT= 6 ISPLIT=15 -4: X=0.07800000 Y=0.53900000 Z=0.56300000 -4: X=0.46100000 Y=0.53900000 Z=0.56300000 -4: X=0.53900000 Y=0.07800000 Z=0.06300000 -4: X=0.92200000 Y=0.46100000 Z=0.06300000 -4: X=0.46100000 Y=0.92200000 Z=0.56300000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000