iterations/neb0_image09_iter25.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849537503516 0.308028822216 0.0624507007049} Si1 1 0.0 1
14 {} {0.850197096006 0.385355326305 0.444337766979} Si2 2 0.0 1
14 {} {0.0995031014253 0.30768708229 0.19245118982} Si3 3 0.0 1
14 {} {0.0996036964723 0.383661416945 0.317589921432} Si4 4 0.0 1
14 {} {0.860356357453 0.543070037506 0.439643972867} Si5 5 0.0 1
14 {} {0.102981024155 0.537747783806 0.30470875366} Si6 6 0.0 1
14 {} {0.847034474676 0.459186086252 0.0666763036808} Si7 7 0.0 1
14 {} {0.845928980425 0.230059003181 0.442247274539} Si8 8 0.0 1
14 {} {0.0992964855083 0.458721397186 0.192197131945} Si9 9 0.0 1
14 {} {0.0956523267666 0.229256737367 0.313599335439} Si10 10 0.0 1
8 {} {0.335387376513 0.592890522549 0.522721156906} O1 11 0.0 1
14 {} {0.3521457486 0.659562517203 0.516874298224} Si11 12 0.0 1
8 {} {0.113184921176 0.589453776291 0.2084874424} O2 13 0.0 1
1 {} {0.0131928364054 0.594382595868 0.149087475517} H1 14 0.0 1
8 {} {0.334837049251 0.178078374932 0.540277507731} O3 15 0.0 1
1 {} {0.933721042021 0.175354138984 0.600963311868} H2 16 0.0 1
8 {} {0.0845444805055 0.177504383072 0.215904866494} O4 17 0.0 1
1 {} {0.183554553828 0.173965075386 0.155808710835} H3 18 0.0 1
14 {} {0.850188080666 0.308300351083 0.565078236179} Si12 19 0.0 1
14 {} {0.849307918158 0.384785424228 0.939028805255} Si13 20 0.0 1
14 {} {0.0998174132631 0.309673831043 0.694740523024} Si14 21 0.0 1
14 {} {0.100595735566 0.388275962616 0.813189339289} Si15 22 0.0 1
14 {} {0.852244118909 0.537541155777 0.950957848571} Si16 23 0.0 1
14 {} {0.103928217264 0.543003172384 0.820926091354} Si17 24 0.0 1
14 {} {0.851189363677 0.464512472861 0.559893960953} Si18 25 0.0 1
14 {} {0.845961255329 0.229333927053 0.942555926226} Si19 26 0.0 1
14 {} {0.101286366171 0.466425568876 0.690001350602} Si20 27 0.0 1
14 {} {0.0961361733782 0.230547170379 0.814893987028} Si21 28 0.0 1
8 {} {0.363594225748 0.589525026683 0.046664071012} O5 29 0.0 1
1 {} {0.263477578839 0.594162317536 0.106949319878} H4 30 0.0 1
8 {} {0.109206947948 0.604604798781 0.780703358819} O6 31 0.0 1
1 {} {0.107451376986 0.626113186402 0.705431543167} H5 32 0.0 1
8 {} {0.334848495724 0.177831007755 0.041065072587} O7 33 0.0 1
1 {} {0.933858333204 0.174161803701 0.100989497738} H6 34 0.0 1
8 {} {0.0849818430616 0.180023657901 0.713798582019} O8 35 0.0 1
1 {} {0.184553336516 0.176137515659 0.654115146812} H7 36 0.0 1
14 {} {0.349622854366 0.308039018665 0.0625722270489} Si22 37 0.0 1
14 {} {0.350212236397 0.384761641344 0.44330614801} Si23 38 0.0 1
14 {} {0.599645411188 0.308286092705 0.192421192709} Si24 39 0.0 1
14 {} {0.600774380621 0.384233962085 0.318036128236} Si25 40 0.0 1
14 {} {0.35060606507 0.541232200033 0.435908434817} Si26 41 0.0 1
14 {} {0.607127998885 0.542184234123 0.312341240809} Si27 42 0.0 1
14 {} {0.354281095666 0.459008814169 0.0691198594563} Si28 43 0.0 1
14 {} {0.345486031303 0.229680357005 0.442136635347} Si29 44 0.0 1
14 {} {0.602432581974 0.461438894871 0.199996661003} Si30 45 0.0 1
14 {} {0.595790016269 0.229816278769 0.313863720151} Si31 46 0.0 1
8 {} {0.873601030675 0.591033812092 0.540124773932} O9 47 0.0 1
1 {} {0.952390581877 0.62172709559 0.533897169713} H8 48 0.0 1
8 {} {0.61656748042 0.591489297509 0.209885780636} O10 49 0.0 1
1 {} {0.515337954394 0.595629413905 0.151007414394} H9 50 0.0 1
8 {} {0.834590698183 0.178593041354 0.540735135311} O11 51 0.0 1
1 {} {0.433825388154 0.174742170711 0.600543641084} H10 52 0.0 1
8 {} {0.585037947742 0.178151291116 0.21588690639} O12 53 0.0 1
1 {} {0.683997512104 0.174512259389 0.155765904854} H11 54 0.0 1
14 {} {0.349083216243 0.307885328322 0.564811723121} Si32 55 0.0 1
14 {} {0.351379117925 0.384940846521 0.939761283701} Si33 56 0.0 1
14 {} {0.599498030422 0.30877386519 0.693531662306} Si34 57 0.0 1
14 {} {0.600262453784 0.386943184004 0.812033385918} Si35 58 0.0 1
14 {} {0.354330123393 0.537148181217 0.953567922609} Si36 59 0.0 1
14 {} {0.601190504867 0.541401403809 0.81910167539} Si37 60 0.0 1
14 {} {0.351794614692 0.463512588932 0.560487317653} Si38 61 0.0 1
14 {} {0.346200577381 0.229332938644 0.942689909106} Si39 62 0.0 1
14 {} {0.601647947974 0.46505061448 0.6907626182} Si40 63 0.0 1
14 {} {0.595993497179 0.230045114858 0.814588469229} Si41 64 0.0 1
8 {} {0.861585863976 0.590170784929 0.0435981535415} O13 65 0.0 1
1 {} {0.763344204489 0.594426588037 0.105534557793} H12 66 0.0 1
8 {} {0.596117613062 0.596814166959 0.743111239561} O14 67 0.0 1
14 {} {0.592273766432 0.662685664248 0.743510535725} Si42 68 0.0 1
8 {} {0.834865807054 0.177827725512 0.0408992340539} O15 69 0.0 1
1 {} {0.433848913459 0.174331308743 0.101191163471} H13 70 0.0 1
8 {} {0.58472920995 0.179254262837 0.714247298362} O16 71 0.0 1
1 {} {0.684075767189 0.175710799915 0.654261559952} H14 72 0.0 1
7 {} {0.444419200391 0.68859391127 0.645472279254} N 73 0.0 1
1 {} {0.441682052333 0.752213966377 0.648180092316} H16 74 0.0 1
9 {} {0.790043878169 0.680541327574 0.720813583734} F4 75 0.0 1
9 {} {0.261902016628 0.681918126581 0.391884741612} F5 76 0.0 1
9 {} {0.541863389887 0.680069051519 0.880890966289} F3 77 0.0 1
9 {} {0.13798268553 0.663111361478 0.587368193175} F1 78 0.0 1
9 {} {0.435947418597 0.790429561479 0.661519909356} F2 79 0.0 1
9 {} {0.555367701317 0.657818323234 0.455873111777} 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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@data
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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