P LATTICE,NONEQUIV.ATOMS 14 62 Pnma MODE OF CALC=RELA unit=bohr 23.492319 5.967944 38.638852 90.000000 90.000000 90.000000 ATOM -1: X=0.12080000 Y=0.25000000 Z=0.31102000 MULT= 4 ISPLIT= 8 -1: X=0.87920000 Y=0.75000000 Z=0.68898000 -1: X=0.62080000 Y=0.25000000 Z=0.18898000 -1: X=0.37920000 Y=0.75000000 Z=0.81102000 Mo NPT= 781 R0=.000010000 RMT= 2.45 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00884000 Y=0.25000000 Z=0.17273000 MULT= 4 ISPLIT= 8 -2: X=0.99116000 Y=0.75000000 Z=0.82727000 -2: X=0.50884000 Y=0.25000000 Z=0.32727000 -2: X=0.49116000 Y=0.75000000 Z=0.67273000 Mo NPT= 781 R0=.000010000 RMT= 2.45 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.40008000 Y=0.25000000 Z=0.47274000 MULT= 4 ISPLIT= 8 -3: X=0.59992000 Y=0.75000000 Z=0.52726000 -3: X=0.90008000 Y=0.25000000 Z=0.02726000 -3: X=0.09992000 Y=0.75000000 Z=0.97274000 Mo NPT= 781 R0=.000010000 RMT= 2.45 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.29815000 Y=0.25000000 Z=0.61348000 MULT= 4 ISPLIT= 8 -4: X=0.70185000 Y=0.75000000 Z=0.38652000 -4: X=0.79815000 Y=0.25000000 Z=0.88652000 -4: X=0.20185000 Y=0.75000000 Z=0.11348000 Mo NPT= 781 R0=.000010000 RMT= 2.45 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.19436000 Y=0.25000000 Z=0.77323000 MULT= 4 ISPLIT= 8 -5: X=0.80564000 Y=0.75000000 Z=0.22677000 -5: X=0.69436000 Y=0.25000000 Z=0.72677000 -5: X=0.30564000 Y=0.75000000 Z=0.27323000 Mo NPT= 781 R0=.000010000 RMT= 2.45 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.29763000 Y=0.25000000 Z=0.91600000 MULT= 4 ISPLIT= 8 -6: X=0.70237000 Y=0.75000000 Z=0.08400000 -6: X=0.79763000 Y=0.25000000 Z=0.58400000 -6: X=0.20237000 Y=0.75000000 Z=0.41600000 Mo NPT= 781 R0=.000010000 RMT= 2.45 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.38417000 Y=0.25000000 Z=0.14809000 MULT= 4 ISPLIT= 8 -7: X=0.61583000 Y=0.75000000 Z=0.85191000 -7: X=0.88417000 Y=0.25000000 Z=0.35191000 -7: X=0.11583000 Y=0.75000000 Z=0.64809000 Mo NPT= 781 R0=.000010000 RMT= 2.45 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.09510000 Y=0.25000000 Z=0.53340000 MULT= 4 ISPLIT= 8 -8: X=0.90490000 Y=0.75000000 Z=0.46660000 -8: X=0.59510000 Y=0.25000000 Z=0.96660000 -8: X=0.40490000 Y=0.75000000 Z=0.03340000 Mo NPT= 781 R0=.000010000 RMT= 2.45 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.32062000 Y=0.25000000 Z=0.36313000 MULT= 4 ISPLIT= 8 -9: X=0.67938000 Y=0.75000000 Z=0.63687000 -9: X=0.82062000 Y=0.25000000 Z=0.13687000 -9: X=0.17938000 Y=0.75000000 Z=0.86313000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.24576000 Y=0.25000000 Z=0.02781000 MULT= 4 ISPLIT= 8 -10: X=0.75424000 Y=0.75000000 Z=0.97219000 -10: X=0.74576000 Y=0.25000000 Z=0.47219000 -10: X=0.25424000 Y=0.75000000 Z=0.52781000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.48229000 Y=0.25000000 Z=0.58130000 MULT= 4 ISPLIT= 8 -11: X=0.51771000 Y=0.75000000 Z=0.41870000 -11: X=0.98229000 Y=0.25000000 Z=0.91870000 -11: X=0.01771000 Y=0.75000000 Z=0.08130000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.04091000 Y=0.25000000 Z=0.41930000 MULT= 4 ISPLIT= 8 -12: X=0.95909000 Y=0.75000000 Z=0.58070000 -12: X=0.54091000 Y=0.25000000 Z=0.08070000 -12: X=0.45909000 Y=0.75000000 Z=0.91930000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.19954000 Y=0.25000000 Z=0.20511000 MULT= 4 ISPLIT= 8 -13: X=0.80046000 Y=0.75000000 Z=0.79489000 -13: X=0.69954000 Y=0.25000000 Z=0.29489000 -13: X=0.30046000 Y=0.75000000 Z=0.70511000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.01556000 Y=0.25000000 Z=0.72552000 MULT= 4 ISPLIT= 8 -14: X=0.98444000 Y=0.75000000 Z=0.27448000 -14: X=0.51556000 Y=0.25000000 Z=0.77448000 -14: X=0.48444000 Y=0.75000000 Z=0.22552000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000