F LATTICE,NONEQUIV.ATOMS 4 70 Fddd MODE OF CALC=RELA unit=bohr 16.336682 23.107571 49.010047 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.04200000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.95800000 -1: X=0.87500000 Y=0.37500000 Z=0.29200000 -1: X=0.12500000 Y=0.12500000 Z=0.20800000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12500000 Y=0.12500000 Z=0.37500000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.62500000 -2: X=0.87500000 Y=0.37500000 Z=0.62500000 -2: X=0.12500000 Y=0.12500000 Z=0.87500000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37900000 Y=0.12500000 Z=0.12500000 MULT= 4 ISPLIT= 8 -3: X=0.62100000 Y=0.87500000 Z=0.87500000 -3: X=0.62900000 Y=0.37500000 Z=0.87500000 -3: X=0.87100000 Y=0.12500000 Z=0.12500000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.12500000 Y=0.37600000 Z=0.04200000 MULT= 8 ISPLIT= 8 -4: X=0.87500000 Y=0.62400000 Z=0.95800000 -4: X=0.37500000 Y=0.62600000 Z=0.95800000 -4: X=0.12500000 Y=0.87400000 Z=0.04200000 -4: X=0.87500000 Y=0.62600000 Z=0.29200000 -4: X=0.12500000 Y=0.87400000 Z=0.20800000 -4: X=0.12500000 Y=0.37600000 Z=0.20800000 -4: X=0.37500000 Y=0.62400000 Z=0.29200000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000