H LATTICE,NONEQUIV.ATOMS 15 186 P63mc MODE OF CALC=RELA unit=bohr 10.884823 10.884823 44.865878 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.05000000 MULT= 2 ISPLIT= 4 -1: X=0.66666666 Y=0.33333333 Z=0.55000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.45000000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.95000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.75000000 MULT= 2 ISPLIT= 4 -3: X=0.66666666 Y=0.33333333 Z=0.25000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.15000000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.65000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.35000000 MULT= 2 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.85000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33333333 Y=0.66666667 Z=0.30000000 MULT= 2 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.80000000 W NPT= 781 R0=.000005000 RMT= 2.06 Z: 74.00000 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=0.90000000 MULT= 2 ISPLIT= 4 -7: X=0.66666666 Y=0.33333333 Z=0.40000000 W NPT= 781 R0=.000005000 RMT= 2.06 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.60000000 MULT= 2 ISPLIT= 4 -8: X=0.66666666 Y=0.33333333 Z=0.10000000 W NPT= 781 R0=.000005000 RMT= 2.06 Z: 74.00000 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=0.00000000 MULT= 2 ISPLIT= 4 -9: X=0.00000000 Y=0.00000000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 1.73 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.33333333 Y=0.66666667 Z=0.20000000 MULT= 2 ISPLIT= 4 -10: X=0.66666666 Y=0.33333333 Z=0.70000000 Li NPT= 781 R0=.000100000 RMT= 1.73 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.16660000 Y=0.83340000 Z=0.25000000 MULT= 6 ISPLIT= 8 -11: X=0.33320000 Y=0.16660000 Z=0.75000000 -11: X=0.83340000 Y=0.16660000 Z=0.75000000 -11: X=0.16660000 Y=0.33320000 Z=0.25000000 -11: X=0.66680000 Y=0.83340000 Z=0.25000000 -11: X=0.83340000 Y=0.66680000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.83340000 Y=0.16660000 Z=0.05000000 MULT= 6 ISPLIT= 8 -12: X=0.66680000 Y=0.83340000 Z=0.55000000 -12: X=0.16660000 Y=0.83340000 Z=0.55000000 -12: X=0.83340000 Y=0.66680000 Z=0.05000000 -12: X=0.33320000 Y=0.16660000 Z=0.05000000 -12: X=0.16660000 Y=0.33320000 Z=0.55000000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.83340000 Y=0.16660000 Z=0.45000000 MULT= 6 ISPLIT= 8 -13: X=0.66680000 Y=0.83340000 Z=0.95000000 -13: X=0.16660000 Y=0.83340000 Z=0.95000000 -13: X=0.83340000 Y=0.66680000 Z=0.45000000 -13: X=0.33320000 Y=0.16660000 Z=0.45000000 -13: X=0.16660000 Y=0.33320000 Z=0.95000000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.50000000 Y=0.50000000 Z=0.15000000 MULT= 6 ISPLIT= 8 -14: X=0.00000000 Y=0.50000000 Z=0.65000000 -14: X=0.50000000 Y=0.50000000 Z=0.65000000 -14: X=0.50000000 Y=0.00000000 Z=0.15000000 -14: X=0.00000000 Y=0.50000000 Z=0.15000000 -14: X=0.50000000 Y=0.00000000 Z=0.65000000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.50000000 Y=0.50000000 Z=0.35000000 MULT= 6 ISPLIT= 8 -15: X=0.00000000 Y=0.50000000 Z=0.85000000 -15: X=0.50000000 Y=0.50000000 Z=0.85000000 -15: X=0.50000000 Y=0.00000000 Z=0.35000000 -15: X=0.00000000 Y=0.50000000 Z=0.35000000 -15: X=0.50000000 Y=0.00000000 Z=0.85000000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000