P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 13.709963 13.819567 14.407650 90.000000 90.000000106.263000 ATOM -1: X=0.26300000 Y=0.03460000 Z=0.13950000 MULT= 4 ISPLIT= 8 -1: X=0.73700000 Y=0.96540000 Z=0.86050000 -1: X=0.23700000 Y=0.46540000 Z=0.63950000 -1: X=0.76300000 Y=0.53460000 Z=0.36050000 Au NPT= 781 R0=.000005000 RMT= 2.29 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00900000 Y=0.82800000 Z=0.36990000 MULT= 4 ISPLIT= 8 -2: X=0.99100000 Y=0.17200000 Z=0.63010000 -2: X=0.49100000 Y=0.67200000 Z=0.86990000 -2: X=0.50900000 Y=0.32800000 Z=0.13010000 Te NPT= 781 R0=.000010000 RMT= 2.18 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11080000 Y=0.32420000 Z=0.08570000 MULT= 4 ISPLIT= 8 -3: X=0.88920000 Y=0.67580000 Z=0.91430000 -3: X=0.38920000 Y=0.17580000 Z=0.58570000 -3: X=0.61080000 Y=0.82420000 Z=0.41430000 I NPT= 781 R0=.000010000 RMT= 2.45 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000