F LATTICE,NONEQUIV.ATOMS 15 43 Fdd2 MODE OF CALC=RELA unit=bohr 42.293961 42.917570 25.677599 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.37530000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.25000000 Z=0.62530000 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=0.25144000 Y=0.00221000 Z=0.12640000 MULT= 4 ISPLIT= 8 -2: X=0.74856000 Y=0.99779000 Z=0.12640000 -2: X=0.99856000 Y=0.25221000 Z=0.37640000 -2: X=0.50144000 Y=0.24779000 Z=0.37640000 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=0.00000000 Y=0.00000000 Z=0.87930000 MULT= 2 ISPLIT= 8 -3: X=0.25000000 Y=0.25000000 Z=0.12930000 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=0.61368000 Y=0.12443000 Z=0.12943000 MULT= 4 ISPLIT= 8 -4: X=0.38632000 Y=0.87557000 Z=0.12943000 -4: X=0.63632000 Y=0.37443000 Z=0.37943000 -4: X=0.86368000 Y=0.12557000 Z=0.37943000 Sn NPT= 781 R0=.000010000 RMT= 2.40 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.13742000 Y=0.12561000 Z=0.38031000 MULT= 4 ISPLIT= 8 -5: X=0.86258000 Y=0.87439000 Z=0.38031000 -5: X=0.11258000 Y=0.37561000 Z=0.63031000 -5: X=0.38742000 Y=0.12439000 Z=0.63031000 Cd NPT= 781 R0=.000010000 RMT= 2.47 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.06773000 Y=0.12545000 Z=0.08745000 MULT= 4 ISPLIT= 8 -6: X=0.93227000 Y=0.87455000 Z=0.08745000 -6: X=0.18227000 Y=0.37545000 Z=0.33745000 -6: X=0.31773000 Y=0.12455000 Z=0.33745000 Sn NPT= 781 R0=.000010000 RMT= 2.40 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.03884000 Y=0.12670000 Z=0.26490000 MULT= 4 ISPLIT= 8 -7: X=0.96116000 Y=0.87330000 Z=0.26490000 -7: X=0.21116000 Y=0.37670000 Z=0.51490000 -7: X=0.28884000 Y=0.12330000 Z=0.51490000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.07429000 Y=0.37491000 Z=0.16243000 MULT= 4 ISPLIT= 8 -8: X=0.92571000 Y=0.62509000 Z=0.16243000 -8: X=0.17571000 Y=0.62491000 Z=0.41243000 -8: X=0.32429000 Y=0.87509000 Z=0.41243000 Cd NPT= 781 R0=.000010000 RMT= 2.47 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.21819000 Y=0.12580000 Z=0.24640000 MULT= 4 ISPLIT= 8 -9: X=0.78181000 Y=0.87420000 Z=0.24640000 -9: X=0.03181000 Y=0.37580000 Z=0.49640000 -9: X=0.46819000 Y=0.12420000 Z=0.49640000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.12140000 Y=0.03783000 Z=0.01470000 MULT= 4 ISPLIT= 8 -10: X=0.87860000 Y=0.96217000 Z=0.01470000 -10: X=0.12860000 Y=0.28783000 Z=0.26470000 -10: X=0.37140000 Y=0.21217000 Z=0.26470000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.12010000 Y=0.21173000 Z=0.51420000 MULT= 4 ISPLIT= 8 -11: X=0.87990000 Y=0.78827000 Z=0.51420000 -11: X=0.12990000 Y=0.46173000 Z=0.76420000 -11: X=0.37010000 Y=0.03827000 Z=0.76420000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.28289000 Y=0.12680000 Z=0.00540000 MULT= 4 ISPLIT= 8 -12: X=0.71711000 Y=0.87320000 Z=0.00540000 -12: X=0.96711000 Y=0.37680000 Z=0.25540000 -12: X=0.53289000 Y=0.12320000 Z=0.25540000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.12198000 Y=0.21218000 Z=0.01200000 MULT= 4 ISPLIT= 8 -13: X=0.87802000 Y=0.78782000 Z=0.01200000 -13: X=0.12802000 Y=0.46218000 Z=0.26200000 -13: X=0.37198000 Y=0.03782000 Z=0.26200000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.12040000 Y=0.03868000 Z=0.51120000 MULT= 4 ISPLIT= 8 -14: X=0.87960000 Y=0.96132000 Z=0.51120000 -14: X=0.12960000 Y=0.28868000 Z=0.76120000 -14: X=0.37040000 Y=0.21132000 Z=0.76120000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.20925000 Y=0.62460000 Z=0.23090000 MULT= 4 ISPLIT= 8 -15: X=0.79075000 Y=0.37540000 Z=0.23090000 -15: X=0.04075000 Y=0.87460000 Z=0.48090000 -15: X=0.45925000 Y=0.62540000 Z=0.48090000 Se NPT= 781 R0=.000050000 RMT= 2.28 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000