F LATTICE,NONEQUIV.ATOMS 9 70 Fddd MODE OF CALC=RELA unit=bohr 24.040340 39.991329 40.058226 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.62500000 MULT= 2 ISPLIT=15 -1: X=0.87500000 Y=0.87500000 Z=0.37500000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.12500000 MULT= 2 ISPLIT=15 -2: X=0.87500000 Y=0.87500000 Z=0.87500000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12500000 Y=0.12500000 Z=0.37200000 MULT= 4 ISPLIT=15 -3: X=0.87500000 Y=0.87500000 Z=0.62800000 -3: X=0.87500000 Y=0.37500000 Z=0.62200000 -3: X=0.12500000 Y=0.12500000 Z=0.87800000 Na NPT= 781 R0=.000100000 RMT= 2.00000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.37572000 Y=0.01020000 Z=0.00230000 MULT= 8 ISPLIT=15 -4: X=0.62428000 Y=0.98980000 Z=0.99770000 -4: X=0.62572000 Y=0.26020000 Z=0.99770000 -4: X=0.87428000 Y=0.23980000 Z=0.00230000 -4: X=0.62428000 Y=0.26020000 Z=0.25230000 -4: X=0.37572000 Y=0.23980000 Z=0.24770000 -4: X=0.87428000 Y=0.01020000 Z=0.24770000 -4: X=0.62572000 Y=0.98980000 Z=0.25230000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33408000 Y=0.19498000 Z=0.00020000 MULT= 8 ISPLIT=15 -5: X=0.66592000 Y=0.80502000 Z=0.99980000 -5: X=0.58408000 Y=0.44498000 Z=0.99980000 -5: X=0.91592000 Y=0.05502000 Z=0.00020000 -5: X=0.66592000 Y=0.44498000 Z=0.25020000 -5: X=0.33408000 Y=0.05502000 Z=0.24980000 -5: X=0.91592000 Y=0.19498000 Z=0.24980000 -5: X=0.58408000 Y=0.80502000 Z=0.25020000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00106000 Y=0.15764000 Z=0.00160000 MULT= 8 ISPLIT=15 -6: X=0.99894000 Y=0.84236000 Z=0.99840000 -6: X=0.25106000 Y=0.40764000 Z=0.99840000 -6: X=0.24894000 Y=0.09236000 Z=0.00160000 -6: X=0.99894000 Y=0.40764000 Z=0.25160000 -6: X=0.00106000 Y=0.09236000 Z=0.24840000 -6: X=0.24894000 Y=0.15764000 Z=0.24840000 -6: X=0.25106000 Y=0.84236000 Z=0.25160000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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 -7: X=0.26509000 Y=0.33347000 Z=0.24819000 MULT= 8 ISPLIT=15 -7: X=0.73491000 Y=0.66653000 Z=0.75181000 -7: X=0.51509000 Y=0.58347000 Z=0.75181000 -7: X=0.98491000 Y=0.91653000 Z=0.24819000 -7: X=0.73491000 Y=0.58347000 Z=0.49819000 -7: X=0.26509000 Y=0.91653000 Z=0.00181000 -7: X=0.98491000 Y=0.33347000 Z=0.00181000 -7: X=0.51509000 Y=0.66653000 Z=0.49819000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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=0.00439000 Y=0.50121000 Z=0.08620000 MULT= 8 ISPLIT=15 -8: X=0.99561000 Y=0.49879000 Z=0.91380000 -8: X=0.25439000 Y=0.75121000 Z=0.91380000 -8: X=0.24561000 Y=0.74879000 Z=0.08620000 -8: X=0.99561000 Y=0.75121000 Z=0.33620000 -8: X=0.00439000 Y=0.74879000 Z=0.16380000 -8: X=0.24561000 Y=0.50121000 Z=0.16380000 -8: X=0.25439000 Y=0.49879000 Z=0.33620000 Se NPT= 781 R0=.000050000 RMT= 2.00000 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 -9: X=0.00151000 Y=0.00129000 Z=0.08665000 MULT= 8 ISPLIT=15 -9: X=0.99849000 Y=0.99871000 Z=0.91335000 -9: X=0.25151000 Y=0.25129000 Z=0.91335000 -9: X=0.24849000 Y=0.24871000 Z=0.08665000 -9: X=0.99849000 Y=0.25129000 Z=0.33665000 -9: X=0.00151000 Y=0.24871000 Z=0.16335000 -9: X=0.24849000 Y=0.00129000 Z=0.16335000 -9: X=0.25151000 Y=0.99871000 Z=0.33665000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000