hem_15slab_super                                            
H   LATTICE,NONEQUIV.ATOMS:120                              
MODE OF CALC=RELA unit=ang 
 19.029550 19.029550 40.927053 90.000000 90.000000120.000000
ATOM   1: X=0.33333334 Y=0.16666666 Z=0.11735692
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.83333334 Y=0.16666666 Z=0.11735692
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.33333334 Y=0.66666666 Z=0.11735692
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   4: X=0.83333334 Y=0.66666666 Z=0.11735692
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   5: X=0.00000000 Y=0.00000000 Z=0.53968643
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   6: X=0.50000000 Y=0.00000000 Z=0.53968643
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   7: X=0.00000000 Y=0.50000000 Z=0.53968643
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   8: X=0.50000000 Y=0.50000000 Z=0.53968643
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   9: X=0.16666666 Y=0.33333334 Z=0.32852168
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  10: X=0.66666666 Y=0.33333334 Z=0.32852168
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  11: X=0.16666666 Y=0.83333334 Z=0.32852168
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  12: X=0.66666666 Y=0.83333334 Z=0.32852168
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  13: X=0.16666666 Y=0.33333334 Z=0.19939021
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  14: X=0.66666666 Y=0.33333334 Z=0.19939021
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  15: X=0.16666666 Y=0.83333334 Z=0.19939021
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  16: X=0.66666666 Y=0.83333334 Z=0.19939021
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  17: X=0.33333334 Y=0.16666666 Z=0.62171971
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  18: X=0.83333334 Y=0.16666666 Z=0.62171971
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  19: X=0.33333334 Y=0.66666666 Z=0.62171971
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  20: X=0.83333334 Y=0.66666666 Z=0.62171971
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  21: X=0.00000000 Y=0.00000000 Z=0.41055496
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  22: X=0.50000000 Y=0.00000000 Z=0.41055496
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  23: X=0.00000000 Y=0.50000000 Z=0.41055496
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  24: X=0.50000000 Y=0.50000000 Z=0.41055496
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  25: X=0.16666666 Y=0.33333334 Z=0.51613734
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  26: X=0.66666666 Y=0.33333334 Z=0.51613734
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  27: X=0.16666666 Y=0.83333334 Z=0.51613734
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  28: X=0.66666666 Y=0.83333334 Z=0.51613734
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  29: X=0.33333334 Y=0.16666666 Z=0.30497258
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  30: X=0.83333334 Y=0.16666666 Z=0.30497258
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  31: X=0.33333334 Y=0.66666666 Z=0.30497258
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  32: X=0.83333334 Y=0.66666666 Z=0.30497258
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  33: X=0.00000000 Y=0.00000000 Z=0.09380783
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  34: X=0.50000000 Y=0.00000000 Z=0.09380783
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  35: X=0.00000000 Y=0.50000000 Z=0.09380783
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  36: X=0.50000000 Y=0.50000000 Z=0.09380783
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  37: X=0.33333334 Y=0.16666666 Z=0.43410405
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  38: X=0.83333334 Y=0.16666666 Z=0.43410405
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  39: X=0.33333334 Y=0.66666666 Z=0.43410405
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  40: X=0.83333334 Y=0.66666666 Z=0.43410405
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  41: X=0.00000000 Y=0.00000000 Z=0.22293930
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  42: X=0.50000000 Y=0.00000000 Z=0.22293930
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  43: X=0.00000000 Y=0.50000000 Z=0.22293930
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  44: X=0.50000000 Y=0.50000000 Z=0.22293930
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  45: X=0.16666666 Y=0.33333334 Z=0.01177455
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  46: X=0.66666666 Y=0.33333334 Z=0.01177455
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  47: X=0.16666666 Y=0.83333334 Z=0.01177455
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  48: X=0.66666666 Y=0.83333334 Z=0.01177455
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00010000 RMT=    1.9500   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  49: X=0.16666666 Y=0.48645834 Z=0.26395594
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  50: X=0.66666666 Y=0.48645834 Z=0.26395594
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  51: X=0.16666666 Y=0.98645834 Z=0.26395594
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  52: X=0.66666666 Y=0.98645834 Z=0.26395594
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  53: X=0.33333334 Y=0.31979167 Z=0.05279119
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  54: X=0.83333334 Y=0.31979167 Z=0.05279119
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  55: X=0.33333334 Y=0.81979167 Z=0.05279119
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  56: X=0.83333334 Y=0.81979167 Z=0.05279119
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  57: X=0.00000000 Y=0.15312500 Z=0.47512069
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  58: X=0.50000000 Y=0.15312500 Z=0.47512069
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  59: X=0.00000000 Y=0.65312500 Z=0.47512069
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  60: X=0.50000000 Y=0.65312500 Z=0.47512069
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  61: X=0.01354166 Y=0.18020833 Z=0.26395594
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  62: X=0.51354166 Y=0.18020833 Z=0.26395594
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  63: X=0.01354166 Y=0.68020833 Z=0.26395594
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  64: X=0.51354166 Y=0.68020833 Z=0.26395594
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  65: X=0.18020833 Y=0.01354166 Z=0.05279119
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  66: X=0.68020833 Y=0.01354166 Z=0.05279119
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  67: X=0.18020833 Y=0.51354166 Z=0.05279119
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  68: X=0.68020833 Y=0.51354166 Z=0.05279119
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  69: X=0.34687500 Y=0.34687500 Z=0.47512069
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  70: X=0.84687500 Y=0.34687500 Z=0.47512069
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  71: X=0.34687500 Y=0.84687500 Z=0.47512069
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  72: X=0.84687500 Y=0.84687500 Z=0.47512069
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  73: X=0.31979167 Y=0.33333334 Z=0.26395594
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  74: X=0.81979167 Y=0.33333334 Z=0.26395594
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  75: X=0.31979167 Y=0.83333334 Z=0.26395594
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  76: X=0.81979167 Y=0.83333334 Z=0.26395594
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  77: X=0.48645834 Y=0.16666666 Z=0.05279119
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  78: X=0.98645834 Y=0.16666666 Z=0.05279119
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  79: X=0.48645834 Y=0.66666666 Z=0.05279119
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  80: X=0.98645834 Y=0.66666666 Z=0.05279119
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  81: X=0.15312500 Y=0.00000000 Z=0.47512069
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  82: X=0.65312500 Y=0.00000000 Z=0.47512069
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  83: X=0.15312500 Y=0.50000000 Z=0.47512069
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  84: X=0.65312500 Y=0.50000000 Z=0.47512069
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  85: X=0.33333334 Y=0.01354166 Z=0.36953831
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  86: X=0.83333334 Y=0.01354166 Z=0.36953831
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  87: X=0.33333334 Y=0.51354166 Z=0.36953831
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  88: X=0.83333334 Y=0.51354166 Z=0.36953831
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  89: X=0.15312500 Y=0.15312500 Z=0.15837356
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  90: X=0.65312500 Y=0.15312500 Z=0.15837356
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  91: X=0.15312500 Y=0.65312500 Z=0.15837356
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  92: X=0.65312500 Y=0.65312500 Z=0.15837356
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  93: X=0.31979167 Y=0.48645834 Z=0.58070307
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  94: X=0.81979167 Y=0.48645834 Z=0.58070307
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  95: X=0.31979167 Y=0.98645834 Z=0.58070307
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  96: X=0.81979167 Y=0.98645834 Z=0.58070307
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  97: X=0.00000000 Y=0.34687500 Z=0.15837356
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  98: X=0.50000000 Y=0.34687500 Z=0.15837356
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  99: X=0.00000000 Y=0.84687500 Z=0.15837356
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 100: X=0.50000000 Y=0.84687500 Z=0.15837356
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 101: X=0.16666666 Y=0.18020833 Z=0.58070307
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 102: X=0.66666666 Y=0.18020833 Z=0.58070307
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 103: X=0.16666666 Y=0.68020833 Z=0.58070307
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 104: X=0.66666666 Y=0.68020833 Z=0.58070307
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 105: X=0.48645834 Y=0.31979167 Z=0.36953831
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 106: X=0.98645834 Y=0.31979167 Z=0.36953831
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 107: X=0.48645834 Y=0.81979167 Z=0.36953831
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 108: X=0.98645834 Y=0.81979167 Z=0.36953831
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 109: X=0.18020833 Y=0.16666666 Z=0.36953831
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 110: X=0.68020833 Y=0.16666666 Z=0.36953831
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 111: X=0.18020833 Y=0.66666666 Z=0.36953831
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 112: X=0.68020833 Y=0.66666666 Z=0.36953831
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 113: X=0.34687500 Y=0.00000000 Z=0.15837356
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 114: X=0.84687500 Y=0.00000000 Z=0.15837356
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 115: X=0.34687500 Y=0.50000000 Z=0.15837356
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 116: X=0.84687500 Y=0.50000000 Z=0.15837356
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 117: X=0.01354166 Y=0.33333334 Z=0.58070307
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 118: X=0.51354166 Y=0.33333334 Z=0.58070307
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 119: X=0.01354166 Y=0.83333334 Z=0.58070307
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM 120: X=0.51354166 Y=0.83333334 Z=0.58070307
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   0      NUMBER OF SYMMETRY OPERATIONS
