iterations/neb0_image08_iter15.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849353609242 0.307870162223 0.0625498958043} Si1 1 0.0 1
14 {} {0.849974303187 0.385317990297 0.444375784553} Si2 2 0.0 1
14 {} {0.0992766963868 0.307586048757 0.19241683937} Si3 3 0.0 1
14 {} {0.099458364845 0.38358289848 0.317572649258} Si4 4 0.0 1
14 {} {0.859957996892 0.542776707964 0.438384818404} Si5 5 0.0 1
14 {} {0.102857782642 0.537683165414 0.305428642904} Si6 6 0.0 1
14 {} {0.84710950893 0.459121623174 0.066572502416} Si7 7 0.0 1
14 {} {0.845711746178 0.229946733748 0.442185753214} Si8 8 0.0 1
14 {} {0.0992941860666 0.458641835801 0.192048096568} Si9 9 0.0 1
14 {} {0.0954438244514 0.229167427994 0.313720489383} Si10 10 0.0 1
8 {} {0.336977334246 0.591924939988 0.52442760866} O1 11 0.0 1
14 {} {0.343901462132 0.659843570248 0.519234277442} Si11 12 0.0 1
8 {} {0.113092225456 0.589517661173 0.209169190886} O2 13 0.0 1
1 {} {0.0129917896225 0.594200045959 0.149349406297} H1 14 0.0 1
8 {} {0.334620816839 0.178036640641 0.540418958838} O3 15 0.0 1
1 {} {0.933557829879 0.175267983436 0.601081983009} H2 16 0.0 1
8 {} {0.0843455039236 0.177414732665 0.215949774589} O4 17 0.0 1
1 {} {0.183351069065 0.173891637376 0.155820769559} H3 18 0.0 1
14 {} {0.849931993288 0.308197619192 0.565058107949} Si12 19 0.0 1
14 {} {0.849323967431 0.384602167975 0.939019615114} Si13 20 0.0 1
14 {} {0.0995813678398 0.309428991435 0.694561514486} Si14 21 0.0 1
14 {} {0.100542482143 0.387978134674 0.813017461698} Si15 22 0.0 1
14 {} {0.851819422658 0.537456309541 0.950361770237} Si16 23 0.0 1
14 {} {0.103012483791 0.541796630682 0.82236506463} Si17 24 0.0 1
14 {} {0.851185765455 0.46439463558 0.560370743508} Si18 25 0.0 1
14 {} {0.845700785915 0.229182355876 0.942517705491} Si19 26 0.0 1
14 {} {0.100867288912 0.466042548084 0.690324972075} Si20 27 0.0 1
14 {} {0.0958648942884 0.230356347309 0.814969727202} Si21 28 0.0 1
8 {} {0.363342190726 0.589449490077 0.0464889705021} O5 29 0.0 1
1 {} {0.263053266984 0.594032486112 0.106892608221} H4 30 0.0 1
8 {} {0.111326449608 0.603262588168 0.778074379963} O6 31 0.0 1
1 {} {0.0944796649208 0.626824697392 0.707540462813} H5 32 0.0 1
8 {} {0.334621469117 0.177691402634 0.04105509557} O7 33 0.0 1
1 {} {0.93363404349 0.174078366765 0.101061776803} H6 34 0.0 1
8 {} {0.0847962179106 0.179776016013 0.713971432045} O8 35 0.0 1
1 {} {0.184313632614 0.175980249854 0.654177780146} H7 36 0.0 1
14 {} {0.349397597643 0.307898916014 0.062694053311} Si22 37 0.0 1
14 {} {0.350043449217 0.384691866906 0.443428421416} Si23 38 0.0 1
14 {} {0.599433712228 0.308106850286 0.192386852495} Si24 39 0.0 1
14 {} {0.600485427871 0.38416376959 0.317851875872} Si25 40 0.0 1
14 {} {0.350213667704 0.540054564319 0.434365555002} Si26 41 0.0 1
14 {} {0.606919309595 0.541736583514 0.312606350819} Si27 42 0.0 1
14 {} {0.353766732805 0.458912584645 0.0687275780176} Si28 43 0.0 1
14 {} {0.34533393923 0.229584641734 0.442040884987} Si29 44 0.0 1
14 {} {0.601838155408 0.461261495064 0.199529908467} Si30 45 0.0 1
14 {} {0.5956075369 0.229627653308 0.313966071304} Si31 46 0.0 1
8 {} {0.868794823113 0.591732884647 0.537505213127} O9 47 0.0 1
1 {} {0.951785992995 0.621474252927 0.532764090124} H8 48 0.0 1
8 {} {0.616546658813 0.591151745468 0.209686080136} O10 49 0.0 1
1 {} {0.514924308824 0.595298361423 0.15053102745} H9 50 0.0 1
8 {} {0.834381971646 0.178520301549 0.540869651199} O11 51 0.0 1
1 {} {0.433622821996 0.174711709479 0.600714344294} H10 52 0.0 1
8 {} {0.584796574036 0.177965078402 0.215903837853} O12 53 0.0 1
1 {} {0.683773243417 0.174360803481 0.155764810742} H11 54 0.0 1
14 {} {0.348881580459 0.307799514228 0.564860737011} Si32 55 0.0 1
14 {} {0.351234945221 0.384736765367 0.939633915279} Si33 56 0.0 1
14 {} {0.599312454479 0.308619345239 0.693409642115} Si34 57 0.0 1
14 {} {0.600165234148 0.386733281733 0.812064400124} Si35 58 0.0 1
14 {} {0.353371611867 0.537103202679 0.95278657445} Si36 59 0.0 1
14 {} {0.60074636584 0.541157846901 0.820170474267} Si37 60 0.0 1
14 {} {0.351413360942 0.463172856641 0.561147736313} Si38 61 0.0 1
14 {} {0.34585943082 0.229207813872 0.94267768914} Si39 62 0.0 1
14 {} {0.601345511574 0.464908322156 0.690780771398} Si40 63 0.0 1
14 {} {0.595677523348 0.22993974015 0.814707317549} Si41 64 0.0 1
8 {} {0.862120728499 0.590068225612 0.0434360946186} O13 65 0.0 1
1 {} {0.763202120338 0.594160035465 0.105427938499} H12 66 0.0 1
8 {} {0.594825206109 0.596176951654 0.742792947243} O14 67 0.0 1
14 {} {0.597470601385 0.661296256664 0.743994779164} Si42 68 0.0 1
8 {} {0.834650918461 0.177674075867 0.0409119219151} O15 69 0.0 1
1 {} {0.433652343764 0.174201296872 0.101185638565} H13 70 0.0 1
8 {} {0.584522665968 0.179119749539 0.714371039876} O16 71 0.0 1
1 {} {0.683870118777 0.175628424422 0.654332452715} H14 72 0.0 1
7 {} {0.449337707538 0.68753943599 0.644905501623} N 73 0.0 1
1 {} {0.442978273389 0.749582582911 0.64667299378} H16 74 0.0 1
9 {} {0.794283578834 0.679916053974 0.720833328695} F4 75 0.0 1
9 {} {0.277658284602 0.680905202967 0.387489865008} F5 76 0.0 1
9 {} {0.542321789614 0.680562651364 0.878859081325} F3 77 0.0 1
9 {} {0.137404565122 0.664258388201 0.581866329372} F1 78 0.0 1
9 {} {0.435122951418 0.79029108321 0.662411155592} F2 79 0.0 1
9 {} {0.564273450042 0.676098295439 0.468647790495} 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