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 ''' }