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ok.struct 6.86 KiB
graphene                                                                       
H   LATTICE,NONEQUIV.ATOMS: 13 187 P-6m2                                       
             RELA                                                              
 23.239030 23.239030 37.794538 90.000000 90.000000120.000000                   
ATOM  -1: X=0.59987104 Y=0.40012896 Z=0.00000000
          MULT= 3          ISPLIT= 8
      -1: X=0.59987104 Y=0.19974208 Z=0.00000000
      -1: X=0.80025792 Y=0.40012896 Z=0.00000000
C 1        NPT=  781  R0=0.00010000 RMT=   1.32      Z:   6.                   
LOCAL ROT MATRIX:    0.0000000 0.8660254 0.5000000
                     0.0000000 0.5000000-0.8660254
                    -1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.86544201 Y=0.33289950 Z=0.00000000
          MULT= 6          ISPLIT= 8
      -2: X=0.66710050 Y=0.53254251 Z=0.00000000
      -2: X=0.46745749 Y=0.13455799 Z=0.00000000
      -2: X=0.66710050 Y=0.13455799 Z=0.00000000
      -2: X=0.46745749 Y=0.33289950 Z=0.00000000
      -2: X=0.86544201 Y=0.53254251 Z=0.00000000
C 2        NPT=  781  R0=0.00010000 RMT=   1.32      Z:   6.                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00020325 Y=0.40034148 Z=0.00000000
          MULT= 6          ISPLIT= 8
      -3: X=0.59965852 Y=0.59986177 Z=0.00000000
      -3: X=0.40013823 Y=0.99979675 Z=0.00000000
      -3: X=0.59965852 Y=0.99979675 Z=0.00000000
      -3: X=0.40013823 Y=0.40034148 Z=0.00000000
      -3: X=0.00020325 Y=0.59986177 Z=0.00000000
C 3        NPT=  781  R0=0.00010000 RMT=   1.32      Z:   6.                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.06654808 Y=0.33316015 Z=0.00000000
          MULT= 6          ISPLIT= 8
      -4: X=0.66683985 Y=0.73338793 Z=0.00000000
      -4: X=0.26661207 Y=0.93345192 Z=0.00000000
      -4: X=0.66683985 Y=0.93345192 Z=0.00000000
      -4: X=0.26661207 Y=0.33316015 Z=0.00000000
      -4: X=0.06654808 Y=0.73338793 Z=0.00000000
C 4        NPT=  781  R0=0.00010000 RMT=   1.32      Z:   6.                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.20002391 Y=0.40004782 Z=0.00000000
          MULT= 3          ISPLIT= 8
      -5: X=0.59995218 Y=0.79997609 Z=0.00000000
      -5: X=0.20002391 Y=0.79997609 Z=0.00000000
C 5        NPT=  781  R0=0.00010000 RMT=   1.32      Z:   6.                   
LOCAL ROT MATRIX:    0.0000000 0.8660254 0.5000000
                     0.0000000-0.5000000 0.8660254
                     1.0000000 0.0000000 0.0000000
ATOM  -6: X=0.80016271 Y=0.60032543 Z=0.00000000
          MULT= 3          ISPLIT= 8
      -6: X=0.39967457 Y=0.19983728 Z=0.00000000
      -6: X=0.80016272 Y=0.19983729 Z=0.00000000
C 6        NPT=  781  R0=0.00010000 RMT=   1.32      Z:   6.                   
LOCAL ROT MATRIX:    0.0000000 0.8660254 0.5000000
                     0.0000000-0.5000000 0.8660254
                     1.0000000 0.0000000 0.0000000
ATOM  -7: X=0.06661061 Y=0.53330531 Z=0.00000000
          MULT= 3          ISPLIT= 8
      -7: X=0.46669469 Y=0.53330530 Z=0.00000000
      -7: X=0.46669470 Y=0.93338939 Z=0.00000000
C 7        NPT=  781  R0=0.00010000 RMT=   1.32      Z:   6.                   
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
ATOM  -8: X=0.86659078 Y=0.73318156 Z=0.00000000
          MULT= 3          ISPLIT= 8
      -8: X=0.26681844 Y=0.13340922 Z=0.00000000
      -8: X=0.86659078 Y=0.13340922 Z=0.00000000
C 8        NPT=  781  R0=0.00010000 RMT=   1.32      Z:   6.                   
LOCAL ROT MATRIX:    0.0000000 0.8660254 0.5000000
                     0.0000000-0.5000000 0.8660254
                     1.0000000 0.0000000 0.0000000
ATOM  -9: X=0.20003553 Y=0.60001777 Z=0.00000000
          MULT= 3          ISPLIT= 8
      -9: X=0.39998223 Y=0.60001776 Z=0.00000000
      -9: X=0.39998224 Y=0.79996447 Z=0.00000000
C 9        NPT=  781  R0=0.00010000 RMT=   1.32      Z:   6.                   
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
ATOM -10: X=0.26666892 Y=0.53333785 Z=0.00000000
          MULT= 3          ISPLIT= 8
     -10: X=0.46666215 Y=0.73333107 Z=0.00000000
     -10: X=0.26666893 Y=0.73333108 Z=0.00000000
C 10       NPT=  781  R0=0.00010000 RMT=   1.32      Z:   6.                   
LOCAL ROT MATRIX:    0.0000000 0.8660254 0.5000000
                     0.0000000-0.5000000 0.8660254
                     1.0000000 0.0000000 0.0000000
ATOM -11: X=0.86666941 Y=0.93333471 Z=0.00000000
          MULT= 3          ISPLIT= 8
     -11: X=0.06666529 Y=0.93333470 Z=0.00000000
     -11: X=0.06666530 Y=0.13333059 Z=0.00000000
C 11       NPT=  781  R0=0.00010000 RMT=   1.32      Z:   6.                   
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
ATOM -12: X=0.79998126 Y=0.80006772 Z=0.00000000
          MULT= 6          ISPLIT= 8
     -12: X=0.19993228 Y=0.99991354 Z=0.00000000
     -12: X=0.00008646 Y=0.20001874 Z=0.00000000
     -12: X=0.19993228 Y=0.20001874 Z=0.00000000
     -12: X=0.00008646 Y=0.80006772 Z=0.00000000
     -12: X=0.79998126 Y=0.99991354 Z=0.00000000
C 12       NPT=  781  R0=0.00010000 RMT=   1.32      Z:   6.                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -13: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
C 13       NPT=  781  R0=0.00010000 RMT=   1.32      Z:   6.                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
       2
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       3
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       4
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0-1 0.00000000
       5
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       6
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       7
-1 1 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       8
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
       9
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      10
-1 1 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      11
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0-1 0.00000000
      12