R LATTICE,NONEQUIV.ATOMS 15 160 R3m MODE OF CALC=RELA unit=bohr 13.335232 13.335232 47.194022 90.000000 90.000000120.000000 ATOM -1: X=0.50940000 Y=0.98020000 Z=0.50940000 MULT= 3 ISPLIT= 8 -1: X=0.98020000 Y=0.50940000 Z=0.50940000 -1: X=0.50940000 Y=0.50940000 Z=0.98020000 Ca NPT= 781 R0=.000050000 RMT= 2.14 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.93760000 Y=0.47261000 Z=0.93760000 MULT= 3 ISPLIT= 8 -2: X=0.47261000 Y=0.93760000 Z=0.93760000 -2: X=0.93760000 Y=0.93760000 Z=0.47261000 Ca NPT= 781 R0=.000050000 RMT= 2.14 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.72590000 Y=0.22371000 Z=0.72590000 MULT= 3 ISPLIT= 8 -3: X=0.22371000 Y=0.72590000 Z=0.72590000 -3: X=0.72590000 Y=0.72590000 Z=0.22371000 Ca NPT= 781 R0=.000050000 RMT= 2.14 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.01150000 Y=0.01150000 Z=0.01150000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.44300000 Y=0.44300000 Z=0.44300000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.22630000 Y=0.22630000 Z=0.22630000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.16270000 Y=0.16270000 Z=0.16270000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.60430000 Y=0.60430000 Z=0.60430000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.84890000 Y=0.84890000 Z=0.84890000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.07520000 Y=0.07520000 Z=0.07520000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.72830000 Y=0.72830000 Z=0.72830000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.37820000 Y=0.37820000 Z=0.37820000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.14230000 Y=0.48729000 Z=0.14230000 MULT= 3 ISPLIT= 8 -13: X=0.48729000 Y=0.14230000 Z=0.14230000 -13: X=0.14230000 Y=0.14230000 Z=0.48729000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.58850000 Y=0.23451000 Z=0.58850000 MULT= 3 ISPLIT= 8 -14: X=0.23451000 Y=0.58850000 Z=0.58850000 -14: X=0.58850000 Y=0.58850000 Z=0.23451000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.86490000 Y=0.24259000 Z=0.86490000 MULT= 3 ISPLIT= 8 -15: X=0.24259000 Y=0.86490000 Z=0.86490000 -15: X=0.86490000 Y=0.86490000 Z=0.24259000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000