H LATTICE,NONEQUIV.ATOMS 14 143 P3 MODE OF CALC=RELA unit=bohr 13.088243 13.088243 19.231743 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Zr NPT= 781 R0=.000010000 RMT= 2.03 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50100000 MULT= 1 ISPLIT= 4 Zr NPT= 781 R0=.000010000 RMT= 2.03 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.66666667 Y=0.33333333 Z=0.44000000 MULT= 1 ISPLIT= 4 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.66666667 Y=0.33333333 Z=0.05400000 MULT= 1 ISPLIT= 4 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.94100000 MULT= 1 ISPLIT= 4 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 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=0.55300000 MULT= 1 ISPLIT= 4 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.38600000 Y=0.25900000 Z=0.75100000 MULT= 3 ISPLIT= 8 -7: X=0.74100000 Y=0.12700000 Z=0.75100000 -7: X=0.87300000 Y=0.61400000 Z=0.75100000 Si NPT= 781 R0=.000100000 RMT= 1.38 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=0.12700000 Y=0.38600000 Z=0.25100000 MULT= 3 ISPLIT= 8 -8: X=0.61400000 Y=0.74100000 Z=0.25100000 -8: X=0.25900000 Y=0.87300000 Z=0.25100000 Si NPT= 781 R0=.000100000 RMT= 1.38 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=0.48800000 Y=0.09000000 Z=0.73900000 MULT= 3 ISPLIT= 8 -9: X=0.91000000 Y=0.39800000 Z=0.73900000 -9: X=0.60200000 Y=0.51200000 Z=0.73900000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.08900000 Y=0.60300000 Z=0.23800000 MULT= 3 ISPLIT= 8 -10: X=0.39700000 Y=0.48600000 Z=0.23800000 -10: X=0.51400000 Y=0.91100000 Z=0.23800000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.24600000 Y=0.23600000 Z=0.88000000 MULT= 3 ISPLIT= 8 -11: X=0.76400000 Y=0.01000000 Z=0.88000000 -11: X=0.99000000 Y=0.75400000 Z=0.88000000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.26800000 Y=0.23900000 Z=0.61300000 MULT= 3 ISPLIT= 8 -12: X=0.76100000 Y=0.02900000 Z=0.61300000 -12: X=0.97100000 Y=0.73200000 Z=0.61300000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.01200000 Y=0.24400000 Z=0.38000000 MULT= 3 ISPLIT= 8 -13: X=0.75600000 Y=0.76800000 Z=0.38000000 -13: X=0.23200000 Y=0.98800000 Z=0.38000000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.03300000 Y=0.26600000 Z=0.11300000 MULT= 3 ISPLIT= 8 -14: X=0.73400000 Y=0.76700000 Z=0.11300000 -14: X=0.23300000 Y=0.96700000 Z=0.11300000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000