./iterations/neb0_image03_iter34.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848348627731 0.307134976292 0.0630164279455} Si1 1 0.0 1
14 {} {0.848715875824 0.385139229545 0.444553715485} Si2 2 0.0 1
14 {} {0.0983061246311 0.307016142626 0.192874885055} Si3 3 0.0 1
14 {} {0.0984905337001 0.383133531623 0.317911579949} Si4 4 0.0 1
14 {} {0.855737323921 0.541355034307 0.436506166994} Si5 5 0.0 1
14 {} {0.103937432444 0.537505046845 0.307779861087} Si6 6 0.0 1
14 {} {0.848811285984 0.458353364292 0.0655206329961} Si7 7 0.0 1
14 {} {0.844944267114 0.2293236325 0.442121301972} Si8 8 0.0 1
14 {} {0.0995334620085 0.458332807759 0.19284117733} Si9 9 0.0 1
14 {} {0.0948094061387 0.228578224828 0.313976980483} Si10 10 0.0 1
8 {} {0.35848704523 0.59388753174 0.519628305424} O1 11 0.0 1
14 {} {0.331124824423 0.657631492596 0.528561194437} Si11 12 0.0 1
8 {} {0.111818344692 0.589584455043 0.211447455691} O2 13 0.0 1
1 {} {0.011988669126 0.593527302539 0.151093419174} H1 14 0.0 1
8 {} {0.333909812159 0.177825657432 0.541179110047} O3 15 0.0 1
1 {} {0.933088809657 0.174759924736 0.601596121169} H2 16 0.0 1
8 {} {0.0836356419091 0.176912901506 0.215915480679} O4 17 0.0 1
1 {} {0.182725348978 0.173347984734 0.155848435688} H3 18 0.0 1
14 {} {0.848787441621 0.307682775208 0.564598788727} Si12 19 0.0 1
14 {} {0.849083233178 0.383623054547 0.93896953768} Si13 20 0.0 1
14 {} {0.0986858178452 0.308107190174 0.693764793875} Si14 21 0.0 1
14 {} {0.0994581495919 0.386218293909 0.812634658407} Si15 22 0.0 1
14 {} {0.848814473976 0.537271136071 0.948883870093} Si16 23 0.0 1
14 {} {0.0993616008951 0.541635007999 0.823288127329} Si17 24 0.0 1
14 {} {0.850101297648 0.46403420047 0.561907272298} Si18 25 0.0 1
14 {} {0.845002237162 0.228523942562 0.942640875788} Si19 26 0.0 1
14 {} {0.0990695268497 0.465150052111 0.693034170389} Si20 27 0.0 1
14 {} {0.095033842778 0.229400078922 0.814908303826} Si21 28 0.0 1
8 {} {0.362498715859 0.588737243915 0.0466117791444} O5 29 0.0 1
1 {} {0.262253296902 0.593599829502 0.106145918142} H4 30 0.0 1
8 {} {0.128662256048 0.599116012466 0.753650855966} O6 31 0.0 1
1 {} {0.0346501140802 0.623473015917 0.731248653068} H5 32 0.0 1
8 {} {0.333743485898 0.176958797578 0.0411316160666} O7 33 0.0 1
1 {} {0.932904360866 0.173453208525 0.101225717158} H6 34 0.0 1
8 {} {0.0839382730952 0.17860278528 0.714464778101} O8 35 0.0 1
1 {} {0.183427457961 0.175031452158 0.654574394472} H7 36 0.0 1
14 {} {0.3483774992 0.307111142136 0.0630613020459} Si22 37 0.0 1
14 {} {0.34904005817 0.384975994166 0.444097841045} Si23 38 0.0 1
14 {} {0.598393547979 0.307143406697 0.192823812023} Si24 39 0.0 1
14 {} {0.599231072618 0.383167467473 0.317941850974} Si25 40 0.0 1
14 {} {0.354654391838 0.540672266694 0.434819546881} Si26 41 0.0 1
14 {} {0.605614825515 0.538581872036 0.309126960963} Si27 42 0.0 1
14 {} {0.350675309226 0.458306019301 0.0665735395934} Si28 43 0.0 1
14 {} {0.344928355315 0.22907888191 0.441964826329} Si29 44 0.0 1
14 {} {0.600540229926 0.458914448428 0.194760367322} Si30 45 0.0 1
14 {} {0.59497807051 0.228710507975 0.313963250483} Si31 46 0.0 1
8 {} {0.853076333133 0.594238116929 0.526052062488} O9 47 0.0 1
1 {} {0.944048817752 0.621536230026 0.522076395341} H8 48 0.0 1
8 {} {0.614306828397 0.589858271373 0.211064630125} O10 49 0.0 1
1 {} {0.513390118417 0.593902087901 0.151489154834} H9 50 0.0 1
8 {} {0.833777333128 0.17812115906 0.541482020237} O11 51 0.0 1
1 {} {0.433116524694 0.174433404495 0.601340422189} H10 52 0.0 1
8 {} {0.583936826566 0.177064907517 0.215852729552} O12 53 0.0 1
1 {} {0.682942718044 0.173492653986 0.155712448329} H11 54 0.0 1
14 {} {0.348446148304 0.307470226888 0.564486096629} Si32 55 0.0 1
14 {} {0.349568117645 0.383726590893 0.939479167261} Si33 56 0.0 1
14 {} {0.598574652126 0.30789049998 0.693415384591} Si34 57 0.0 1
14 {} {0.59924846807 0.38588828306 0.812283319905} Si35 58 0.0 1
14 {} {0.348425256506 0.536798511388 0.950548095283} Si36 59 0.0 1
14 {} {0.596970832566 0.540119306021 0.822914296943} Si37 60 0.0 1
14 {} {0.349596800968 0.463910118236 0.562574623986} Si38 61 0.0 1
14 {} {0.344949145753 0.228502152367 0.942752945411} Si39 62 0.0 1
14 {} {0.600082456736 0.464408717633 0.692475745181} Si40 63 0.0 1
14 {} {0.594925515842 0.229260835167 0.814897595663} Si41 64 0.0 1
8 {} {0.861994734439 0.589418577447 0.0445970812585} O13 65 0.0 1
1 {} {0.762288385635 0.593952812916 0.104971850323} H12 66 0.0 1
8 {} {0.594390974816 0.594852537054 0.742677425789} O14 67 0.0 1
14 {} {0.598454286084 0.659454351753 0.742980916389} Si42 68 0.0 1
8 {} {0.83389274154 0.177000085877 0.0410665044455} O15 69 0.0 1
1 {} {0.432831640943 0.173434260788 0.101218207538} H13 70 0.0 1
8 {} {0.583800381436 0.178373098173 0.714673023841} O16 71 0.0 1
1 {} {0.683225643197 0.174932345156 0.654667870623} H14 72 0.0 1
7 {} {0.452990476152 0.683411088445 0.641736163486} N 73 0.0 1
1 {} {0.447779541389 0.726451836781 0.645320254968} H16 74 0.0 1
9 {} {0.800469953879 0.674810869199 0.721277925345} F4 75 0.0 1
9 {} {0.362673667642 0.678860872085 0.392123776713} F5 76 0.0 1
9 {} {0.558082872466 0.680482933237 0.879172671713} F3 77 0.0 1
9 {} {0.124836430154 0.668381630023 0.552604904059} F1 78 0.0 1
9 {} {0.445239107268 0.784584979028 0.649531664593} F2 79 0.0 1
9 {} {0.573387162331 0.764780641918 0.519544307758} 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
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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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