MoS2.psf

PSF

       1 !NTITLE
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     108 !NATOM
       1 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
       2 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
       3 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
       4 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
       5 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
       6 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
       7 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
       8 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
       9 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      10 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      11 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      12 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      13 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      14 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      15 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      16 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      17 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      18 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      19 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      20 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      21 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      22 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      23 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      24 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      25 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      26 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      27 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      28 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      29 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      30 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      31 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      32 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      33 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      34 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      35 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      36 S    1    MoS2 Mo   MoS    0.500000       95.9370           0        0.0000        0.0000
      37 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      38 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      39 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      40 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      41 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      42 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      43 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      44 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      45 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      46 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      47 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      48 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      49 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      50 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      51 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      52 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      53 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      54 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      55 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      56 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      57 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      58 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      59 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      60 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      61 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      62 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      63 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      64 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      65 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      66 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      67 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      68 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      69 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      70 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      71 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      72 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      73 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      74 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      75 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      76 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      77 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      78 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      79 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      80 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      81 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      82 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      83 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      84 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      85 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      86 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      87 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      88 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      89 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      90 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      91 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      92 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      93 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      94 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      95 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      96 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      97 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      98 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
      99 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
     100 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
     101 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
     102 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
     103 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
     104 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
     105 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
     106 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
     107 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000
     108 S    1    MoS2 S    SMo   -0.250000       32.0640           0        0.0000        0.0000

     192 !NBOND: bonds
      38       1      41       1      69       1      72       1
      37       2      40       2      67       2      70       2
      68       3      71       3      69       4      72       4
      91       4      94       4      50       5      53       5
      67       5      70       5      93       5      96       5
      68       6      71       6      92       6      95       6
      67       7      70       7      85       7      88       7
      44       8      47       8      69       8      72       8
      87       8      90       8      68       9      71       9
      86       9      89       9      91      10      94      10
      98      10     101      10      62      11      65      11
      93      11      96      11      99      11     102      11
      92      12      95      12      97      12     100      12
      85      13      88      13      97      13     100      13
      56      14      59      14      87      14      90      14
      99      14     102      14      86      15      89      15
      98      15     101      15      38      16      41      16
      44      16      47      16      49      16      52      16
      39      17      42      17      45      17      48      17
      51      17      54      17      37      18      40      18
      43      18      46      18      50      18      53      18
      87      19      90      19      91      19      94      19
     105      19     108      19      85      20      88      20
      93      20      96      20     103      20     106      20
      86      21      89      21      92      21      95      21
     104      21     107      21      98      22     101      22
     104      22     105      22     107      22     108      22
      99      23     102      23     103      23     105      23
     106      23     108      23      97      24     100      24
     103      24     104      24     106      24     107      24
      49      25      52      25      61      25      64      25
      74      25      77      25      51      26      54      26
      63      26      66      26      75      26      78      26
      50      27      53      27      62      27      65      27
      73      27      76      27      43      28      46      28
      55      28      58      28      73      28      76      28
      45      29      48      29      57      29      60      29
      75      29      78      29      44      30      47      30
      56      30      59      30      74      30      77      30
      57      31      60      31      61      31      64      31
      81      31      84      31      55      32      58      32
      63      32      66      32      79      32      82      32
      56      33      59      33      62      33      65      33
      80      33      83      33      74      34      77      34
      80      34      81      34      83      34      84      34
      75      35      78      35      79      35      81      35
      82      35      84      35      73      36      76      36
      79      36      80      36      82      36      83      36

     436 !NTHETA: angles
      38       1      41      38       1      69      41       1      72
      69       1      72      37       2      40      37       2      67
      40       2      70      67       2      70      68       3      71
      69       4      72      69       4      91      72       4      94
      91       4      94      50       5      53      50       5      67
      50       5      93      53       5      70      53       5      96
      67       5      70      67       5      93      70       5      96
      93       5      96      68       6      71      68       6      92
      71       6      95      92       6      95      67       7      70
      67       7      85      70       7      88      85       7      88
      44       8      47      44       8      69      44       8      87
      47       8      72      47       8      90      69       8      72
      69       8      87      72       8      90      87       8      90
      68       9      71      68       9      86      71       9      89
      86       9      89      91      10      94      91      10      98
      94      10     101      98      10     101      62      11      65
      62      11      93      62      11      99      65      11      96
      65      11     102      93      11      96      93      11      99
      96      11     102      99      11     102      92      12      95
      92      12      97      95      12     100      97      12     100
      85      13      88      85      13      97      88      13     100
      97      13     100      56      14      59      56      14      87
      56      14      99      59      14      90      59      14     102
      87      14      90      87      14      99      90      14     102
      99      14     102      86      15      89      86      15      98
      89      15     101      98      15     101      38      16      41
      38      16      44      38      16      49      41      16      47
      41      16      52      44      16      47      44      16      49
      47      16      52      49      16      52      39      17      42
      39      17      45      39      17      51      42      17      48
      42      17      54      45      17      48      45      17      51
      48      17      54      51      17      54      37      18      40
      37      18      43      37      18      50      40      18      46
      40      18      53      43      18      46      43      18      50
      46      18      53      50      18      53      87      19      90
      87      19      91      87      19     105      90      19      94
      90      19     108      91      19      94      91      19     105
      94      19     108     105      19     108      85      20      88
      85      20      93      85      20     103      88      20      96
      88      20     106      93      20      96      93      20     103
      96      20     106     103      20     106      86      21      89
      86      21      92      86      21     104      89      21      95
      89      21     107      92      21      95      92      21     104
      95      21     107     104      21     107      98      22     101
      98      22     104      98      22     105     101      22     107
     101      22     108     104      22     105     104      22     107
     105      22     108     107      22     108      99      23     102
      99      23     103      99      23     105     102      23     106
     102      23     108     103      23     105     103      23     106
     105      23     108     106      23     108      97      24     100
      97      24     103      97      24     104     100      24     106
     100      24     107     103      24     104     103      24     106
     104      24     107     106      24     107      49      25      52
      49      25      61      49      25      74      52      25      64
      52      25      77      61      25      64      61      25      74
      64      25      77      74      25      77      51      26      54
      51      26      63      51      26      75      54      26      66
      54      26      78      63      26      66      63      26      75
      66      26      78      75      26      78      50      27      53
      50      27      62      50      27      73      53      27      65
      53      27      76      62      27      65      62      27      73
      65      27      76      73      27      76      43      28      46
      43      28      55      43      28      73      46      28      58
      46      28      76      55      28      58      55      28      73
      58      28      76      73      28      76      45      29      48
      45      29      57      45      29      75      48      29      60
      48      29      78      57      29      60      57      29      75
      60      29      78      75      29      78      44      30      47
      44      30      56      44      30      74      47      30      59
      47      30      77      56      30      59      56      30      74
      59      30      77      74      30      77      57      31      60
      57      31      61      57      31      81      60      31      64
      60      31      84      61      31      64      61      31      81
      64      31      84      81      31      84      55      32      58
      55      32      63      55      32      79      58      32      66
      58      32      82      63      32      66      63      32      79
      66      32      82      79      32      82      56      33      59
      56      33      62      56      33      80      59      33      65
      59      33      83      62      33      65      62      33      80
      65      33      83      80      33      83      74      34      77
      74      34      80      74      34      81      77      34      83
      77      34      84      80      34      81      80      34      83
      81      34      84      83      34      84      75      35      78
      75      35      79      75      35      81      78      35      82
      78      35      84      79      35      81      79      35      82
      81      35      84      82      35      84      73      36      76
      73      36      79      73      36      80      76      36      82
      76      36      83      79      36      80      79      36      82
      80      36      83      82      36      83       2      37      18
       1      38      16       2      40      18       1      41      16
      18      43      28       8      44      16       8      44      30
      16      44      30      17      45      29      18      46      28
       8      47      16       8      47      30      16      47      30
      17      48      29      16      49      25       5      50      18
       5      50      27      18      50      27      17      51      26
      16      52      25       5      53      18       5      53      27
      18      53      27      17      54      26      28      55      32
      14      56      30      14      56      33      30      56      33
      29      57      31      28      58      32      14      59      30
      14      59      33      30      59      33      29      60      31
      25      61      31      11      62      27      11      62      33
      27      62      33      26      63      32      25      64      31
      11      65      27      11      65      33      27      65      33
      26      66      32       2      67       5       2      67       7
       5      67       7       3      68       6       3      68       9
       6      68       9       1      69       4       1      69       8
       4      69       8       2      70       5       2      70       7
       5      70       7       3      71       6       3      71       9
       6      71       9       1      72       4       1      72       8
       4      72       8      27      73      28      27      73      36
      28      73      36      25      74      30      25      74      34
      30      74      34      26      75      29      26      75      35
      29      75      35      27      76      28      27      76      36
      28      76      36      25      77      30      25      77      34
      30      77      34      26      78      29      26      78      35
      29      78      35      32      79      35      32      79      36
      35      79      36      33      80      34      33      80      36
      34      80      36      31      81      34      31      81      35
      34      81      35      32      82      35      32      82      36
      35      82      36      33      83      34      33      83      36
      34      83      36      31      84      34      31      84      35
      34      84      35       7      85      13       7      85      20
      13      85      20       9      86      15       9      86      21
      15      86      21       8      87      14       8      87      19
      14      87      19       7      88      13       7      88      20
      13      88      20       9      89      15       9      89      21
      15      89      21       8      90      14       8      90      19
      14      90      19       4      91      10       4      91      19
      10      91      19       6      92      12       6      92      21
      12      92      21       5      93      11       5      93      20
      11      93      20       4      94      10       4      94      19
      10      94      19       6      95      12       6      95      21
      12      95      21       5      96      11       5      96      20
      11      96      20      12      97      13      12      97      24
      13      97      24      10      98      15      10      98      22
      15      98      22      11      99      14      11      99      23
      14      99      23      12     100      13      12     100      24
      13     100      24      10     101      15      10     101      22
      15     101      22      11     102      14      11     102      23
      14     102      23      20     103      23      20     103      24
      23     103      24      21     104      22      21     104      24
      22     104      24      19     105      22      19     105      23
      22     105      23      20     106      23      20     106      24
      23     106      24      21     107      22      21     107      24
      22     107      24      19     108      22      19     108      23
      22     108      23

       0 !NPHI: dihedrals

       0 !NIMPHI: impropers

       0 !NDON: donors

       0 !NACC: acceptors

       0 !NNB