./iterations/neb0_image05_iter34.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.848585091629 0.30731920998 0.0633657140543} Si1 1 0.0 1
14 {} {0.849134313287 0.385153297354 0.443978915478} Si2 2 0.0 1
14 {} {0.0985589812461 0.307129395443 0.192422522944} Si3 3 0.0 1
14 {} {0.0986212197742 0.38331857477 0.318187984595} Si4 4 0.0 1
14 {} {0.855778652462 0.540895855689 0.436003398656} Si5 5 0.0 1
14 {} {0.103215197209 0.537436568154 0.307782160975} Si6 6 0.0 1
14 {} {0.848489247571 0.458600818162 0.0660941525089} Si7 7 0.0 1
14 {} {0.845131636137 0.22949218343 0.441988582577} Si8 8 0.0 1
14 {} {0.0994881514562 0.458482389097 0.191583680303} Si9 9 0.0 1
14 {} {0.094952823367 0.228728081801 0.314088562217} Si10 10 0.0 1
8 {} {0.355689702611 0.593895056292 0.518847574336} O1 11 0.0 1
14 {} {0.324837069453 0.656026844983 0.519866415341} Si11 12 0.0 1
8 {} {0.111839642921 0.589984844984 0.211586197807} O2 13 0.0 1
1 {} {0.0122926991121 0.593372317365 0.150781142105} H1 14 0.0 1
8 {} {0.334107036423 0.177867293026 0.540961278707} O3 15 0.0 1
1 {} {0.933199431016 0.174977459162 0.601493249407} H2 16 0.0 1
8 {} {0.0838023673991 0.176953398066 0.215957705398} O4 17 0.0 1
1 {} {0.182855540068 0.173561704967 0.155827232271} H3 18 0.0 1
14 {} {0.849017038746 0.307793122942 0.565098350881} Si12 19 0.0 1
14 {} {0.849219214958 0.383877982376 0.938592031152} Si13 20 0.0 1
14 {} {0.0988170196351 0.308376664732 0.693560704391} Si14 21 0.0 1
14 {} {0.0996453293228 0.386573116264 0.813433903621} Si15 22 0.0 1
14 {} {0.849322012347 0.537467143334 0.947962318743} Si16 23 0.0 1
14 {} {0.100286239771 0.541869376262 0.824212605934} Si17 24 0.0 1
14 {} {0.850399304126 0.46400958866 0.562534843528} Si18 25 0.0 1
14 {} {0.845134473122 0.228703483651 0.942477630869} Si19 26 0.0 1
14 {} {0.0990862642374 0.465597348923 0.692070501171} Si20 27 0.0 1
14 {} {0.0952171934887 0.229626811353 0.815089019571} Si21 28 0.0 1
8 {} {0.363506503878 0.589072136563 0.0463410802284} O5 29 0.0 1
1 {} {0.262830322514 0.593458691109 0.105600253688} H4 30 0.0 1
8 {} {0.136695304795 0.601178272755 0.760639450183} O6 31 0.0 1
1 {} {0.0416948527906 0.622228253696 0.726144772429} H5 32 0.0 1
8 {} {0.333931040656 0.177040518404 0.0410748852898} O7 33 0.0 1
1 {} {0.933038374294 0.173678015113 0.101189329184} H6 34 0.0 1
8 {} {0.0841387232929 0.178780054005 0.714397632452} O8 35 0.0 1
1 {} {0.183608161356 0.175334176371 0.654472618083} H7 36 0.0 1
14 {} {0.34870911451 0.307310612409 0.063418994983} Si22 37 0.0 1
14 {} {0.349224698005 0.385027272975 0.443347588267} Si23 38 0.0 1
14 {} {0.598675666062 0.307395187503 0.192504013857} Si24 39 0.0 1
14 {} {0.599690803036 0.383387077184 0.318630387503} Si25 40 0.0 1
14 {} {0.354473780895 0.539212889994 0.432422710934} Si26 41 0.0 1
14 {} {0.60648628279 0.538800356201 0.30975153058} Si27 42 0.0 1
14 {} {0.35127267309 0.458558378755 0.0675891670767} Si28 43 0.0 1
14 {} {0.345019868169 0.229278977705 0.44180581189} Si29 44 0.0 1
14 {} {0.600755080007 0.45920998075 0.194338173883} Si30 45 0.0 1
14 {} {0.59512481934 0.228982004693 0.314117302721} Si31 46 0.0 1
8 {} {0.853624494936 0.593954263348 0.529228097346} O9 47 0.0 1
1 {} {0.943767046388 0.620967357436 0.52170212836} H8 48 0.0 1
8 {} {0.613756335454 0.590620550035 0.212063217833} O10 49 0.0 1
1 {} {0.513494444491 0.59370439749 0.151499027316} H9 50 0.0 1
8 {} {0.833929816308 0.178152355032 0.541322984421} O11 51 0.0 1
1 {} {0.433252881669 0.174615029335 0.601179588923} H10 52 0.0 1
8 {} {0.584139677533 0.17722464108 0.215922686769} O12 53 0.0 1
1 {} {0.683102928038 0.173789861848 0.155725476677} H11 54 0.0 1
14 {} {0.348490826417 0.307604486857 0.564945561187} Si32 55 0.0 1
14 {} {0.349869290057 0.384034015545 0.939190068626} Si33 56 0.0 1
14 {} {0.598736436529 0.30806750061 0.692968352095} Si34 57 0.0 1
14 {} {0.599433671262 0.386078751702 0.812866643978} Si35 58 0.0 1
14 {} {0.347621264649 0.536660646141 0.95045574391} Si36 59 0.0 1
14 {} {0.596214107048 0.539793601332 0.824091074259} Si37 60 0.0 1
14 {} {0.349768474856 0.463744560079 0.563757969165} Si38 61 0.0 1
14 {} {0.345137397539 0.228696867915 0.942629695321} Si39 62 0.0 1
14 {} {0.600570152694 0.464577383254 0.691363339233} Si40 63 0.0 1
14 {} {0.595066124094 0.229430215257 0.815009571845} Si41 64 0.0 1
8 {} {0.861860328836 0.589825912736 0.0442040950494} O13 65 0.0 1
1 {} {0.762486250703 0.593798379976 0.104847332232} H12 66 0.0 1
8 {} {0.591304102418 0.596542229909 0.742588294822} O14 67 0.0 1
14 {} {0.607874873556 0.659369216051 0.738792634735} Si42 68 0.0 1
8 {} {0.834048037923 0.177079603059 0.0409914620424} O15 69 0.0 1
1 {} {0.432976512508 0.173696590342 0.1012280053} H13 70 0.0 1
8 {} {0.583979273752 0.178469940123 0.714625268383} O16 71 0.0 1
1 {} {0.683378222435 0.175175047328 0.654573490045} H14 72 0.0 1
7 {} {0.481945512058 0.687575806501 0.614342963194} N 73 0.0 1
1 {} {0.431738674579 0.753141686711 0.656178327803} H16 74 0.0 1
9 {} {0.80396412828 0.677684136104 0.719807584711} F4 75 0.0 1
9 {} {0.34236408868 0.677845342634 0.384665166092} F5 76 0.0 1
9 {} {0.548819891747 0.681499994598 0.869175896568} F3 77 0.0 1
9 {} {0.130055156058 0.669573520137 0.56303586108} F1 78 0.0 1
9 {} {0.420347359159 0.787993239861 0.67648087445} F2 79 0.0 1
9 {} {0.583325893896 0.718424395287 0.529158743931} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end