adsorbate_poscar

adsorbate_poscar

POSCAR files of adsorbates, which are used to place adsorbate on a clean surface.

adsorbate_poscar = {
'C3H6_pi':
'''C H
   1.000000000000000
 10.0000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000 10.0000000000000000  0.0000000000000000
  0.0000000000000000  0.0000000000000000 10.0000000000000000
   3   6
Selective dynamics
Direct
  0.5535920307240257  0.5054944871530235  .3586050403312200   T   T   T
  0.6352790921072941  0.3879206403028466  .4062799115126201   T   T   T
  0.4108903806304410  0.5027727193223586  .3567572395450800   T   T   T
  0.5814503326975878  0.2934868248102315  .3968419267082002   T   T   T
  0.6636640002806579  0.4018408119171915  .5113676042094202   T   T   T
  0.7319078245085368  0.3787071546929145  .3523985386757005   T   T   T
  0.6004140590434619  0.6017307633065315  .3787217106124001   T   T   T
  0.3603923215774030  0.4109270277884635  .3852183512609502   T   T   T
  0.3557746916442810  0.5933016256547884  .3802721473252602   T   T   T
''',

'C3H6_di':
'''C  H
   1.000000000000000
 10.0000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000 10.0000000000000000  0.0000000000000000
  0.0000000000000000  0.0000000000000000 10.0000000000000000
   3   6
Selective dynamics
Direct
  0.5484236650091483  0.5793696228300774  .4534433537436204   T   T   T
  0.4016582239211931  0.5674909994614906  .4441712821766108   T   T   T
  0.6238100325535113  0.4558534322141073  .4957447541409306   T   T   T
  0.5821137497425943  0.3637880141958846  .4493398337887504   T   T   T
  0.6087096830988554  0.4398812179063704  .6046439066269607   T   T   T
  0.7306517610703676  0.4604332215158591  .4783109306196105   T   T   T
  0.5860507695136543  0.6716539482048837  .4996445825796005   T   T   T
  0.3619691310064732  0.4757345003168245  .4899695206948405   T   T   T
  0.3467741410754384  0.6554008047000537  .4777358996487706   T   T   T
''',

'O':
'''O
   1.000000000000000
 10.0000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000 10.0000000000000000  0.0000000000000000
  0.0000000000000000  0.0000000000000000 10.0000000000000000
   1
Direct
0.0 0.0 0.0
''',

'OH':
'''O H
   1.000000000000000
 10.0000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000 10.0000000000000000  0.0000000000000000
  0.0000000000000000  0.0000000000000000 10.0000000000000000
   1 1
C
0.0 0.0 0.0
0.6 0.0 0.7

''',

'H':
'''H
   1.000000000000000
 10.0000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000 10.0000000000000000  0.0000000000000000
  0.0000000000000000  0.0000000000000000 10.0000000000000000
   1
C
0.0 0.0 0.0
''',

'OOH':
'''O H
   1.000000000000000
 10.0000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000 10.0000000000000000  0.0000000000000000
  0.0000000000000000  0.0000000000000000 10.0000000000000000
   2 1
C
0.0 0.0 0.0
1.290 0.0  0.733
1.290 0.985 0.733
''',

'C3H7':
'''C  H
   1.000000000000000
 10.0000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000 10.0000000000000000  0.0000000000000000
  0.0000000000000000  0.0000000000000000 10.0000000000000000
   3   7
Direct
  0.5032285934578148  0.6060872441143981  .5105109296830013
  0.4422956754542634  0.4792161991413143  .4515680270073219
  0.5080514476976327  0.3555729792148237  .5130097657332779
  0.6094002947779539  0.6164097976375560  .4841432123244549
  0.4979847519485787  0.6016567794491650  .6203520958324020
  0.4510082850485268  0.6967157765442196  .4785166738079019
  0.4960478637085886  0.3580074123423511  .6224347248530488
  0.6159067993202143  0.3518094062889375  .4926109199402289
  0.4634551722627875  0.2617368964178830  .4779179563921314
  0.3351823259455955  0.4772193591639445  .4754175078521692
''',

'H2O':
'''O  H
   1.000000000000000
 10.0000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000 10.0000000000000000  0.0000000000000000
  0.0000000000000000  0.0000000000000000 10.0000000000000000
   1   2
Selective dynamics
Direct
 -0.0784545084624066  0.0593833974052588 -0.0140340470932173   T   T   T
 -0.1681642636807406  0.0527481001604780  0.0509977647150731   T   T   T
  0.0130447970972086  0.0495023949684338  0.0480243477337583   T   T   T
''',

'O-OH_di':
'''O  H
   1.000000000000000
 10.0000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000 10.0000000000000000  0.0000000000000000
  0.0000000000000000  0.0000000000000000 10.0000000000000000
   1   2
Selective dynamics
Direct
  0.4228836854119255  0.3920430739081251  1.4378225557902757   T   T   T
  0.5951536894026083  0.4940772164748853  1.4332004634520772   T   T   T
  0.4564635647557642  0.3214577500443963  1.4969700076985024   T   T   T
'''
}