iterations/neb0_image02_iter34.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848112706797 0.306895236283 0.0632368969468} Si1 1 0.0 1
14 {} {0.848397096631 0.385098795285 0.444663179021} Si2 2 0.0 1
14 {} {0.097996708121 0.306844695914 0.192990752355} Si3 3 0.0 1
14 {} {0.0982224757448 0.383036888615 0.317940830078} Si4 4 0.0 1
14 {} {0.854604333135 0.540992331187 0.435495932665} Si5 5 0.0 1
14 {} {0.103717975891 0.537362948559 0.308477543686} Si6 6 0.0 1
14 {} {0.849130986882 0.458250486446 0.0651406654659} Si7 7 0.0 1
14 {} {0.844590541236 0.229084667705 0.442025793124} Si8 8 0.0 1
14 {} {0.0994457625295 0.458301812124 0.192931931201} Si9 9 0.0 1
14 {} {0.0945209664859 0.228389012287 0.314156658939} Si10 10 0.0 1
8 {} {0.361351836896 0.593311313865 0.518800995143} O1 11 0.0 1
14 {} {0.337368562816 0.656969106268 0.524437887915} Si11 12 0.0 1
8 {} {0.111633475035 0.589620669544 0.212271444155} O2 13 0.0 1
1 {} {0.0118216228637 0.593239152219 0.151824291861} H1 14 0.0 1
8 {} {0.333682438032 0.17771238941 0.54135993394} O3 15 0.0 1
1 {} {0.93288498542 0.174665382403 0.601803952941} H2 16 0.0 1
8 {} {0.0834474164466 0.176717285127 0.215997094191} O4 17 0.0 1
1 {} {0.182497018636 0.173248234246 0.155844282342} H3 18 0.0 1
14 {} {0.848367338627 0.307505817435 0.564456270623} Si12 19 0.0 1
14 {} {0.849146734001 0.383341818092 0.938985301732} Si13 20 0.0 1
14 {} {0.0983371365414 0.307776499256 0.693463184732} Si14 21 0.0 1
14 {} {0.0992453390943 0.385806633808 0.812294858609} Si15 22 0.0 1
14 {} {0.849004469493 0.537113098566 0.948529852216} Si16 23 0.0 1
14 {} {0.0990750063532 0.541162299199 0.823144881114} Si17 24 0.0 1
14 {} {0.849953827109 0.463986990151 0.562521832703} Si18 25 0.0 1
14 {} {0.844651142247 0.228324204229 0.942650259261} Si19 26 0.0 1
14 {} {0.0988351832299 0.464702710396 0.693164131035} Si20 27 0.0 1
14 {} {0.0946654209241 0.229140997503 0.815004541021} Si21 28 0.0 1
8 {} {0.361867063847 0.588680708994 0.046310923706} O5 29 0.0 1
1 {} {0.261781581033 0.593315831706 0.10603265721} H4 30 0.0 1
8 {} {0.121272539293 0.597694984452 0.747082016962} O6 31 0.0 1
1 {} {0.024386856258 0.622472599217 0.736535926207} H5 32 0.0 1
8 {} {0.333511207329 0.176697263131 0.0410799255609} O7 33 0.0 1
1 {} {0.932641442415 0.173332826073 0.101330057884} H6 34 0.0 1
8 {} {0.083701466398 0.178220457442 0.71475909777} O8 35 0.0 1
1 {} {0.183103512346 0.174808915747 0.654719394849} H7 36 0.0 1
14 {} {0.34799561561 0.306872625106 0.0632769880501} Si22 37 0.0 1
14 {} {0.348680609738 0.384927994962 0.444283884981} Si23 38 0.0 1
14 {} {0.59806197179 0.306848443261 0.192851192319} Si24 39 0.0 1
14 {} {0.598835179557 0.38297454849 0.31782497352} Si25 40 0.0 1
14 {} {0.35514155773 0.539561202219 0.433491505564} Si26 41 0.0 1
14 {} {0.605404378721 0.537752891131 0.308356181453} Si27 42 0.0 1
14 {} {0.349836259736 0.45814301283 0.0660233007753} Si28 43 0.0 1
14 {} {0.344645251185 0.228928951326 0.441928415941} Si29 44 0.0 1
14 {} {0.600104878026 0.458447086195 0.193555518471} Si30 45 0.0 1
14 {} {0.594620921583 0.228416300529 0.314037681691} Si31 46 0.0 1
8 {} {0.847696158698 0.595079996629 0.521689117517} O9 47 0.0 1
1 {} {0.942513625522 0.621082695986 0.520310738189} H8 48 0.0 1
8 {} {0.613928157745 0.589372580481 0.210860788948} O10 49 0.0 1
1 {} {0.512898588936 0.593310767205 0.151426574962} H9 50 0.0 1
8 {} {0.833577560257 0.177937696063 0.541630061075} O11 51 0.0 1
1 {} {0.43288391342 0.174423617988 0.601594850514} H10 52 0.0 1
8 {} {0.583666184288 0.176728198875 0.215912319056} O12 53 0.0 1
1 {} {0.682642625183 0.173279181013 0.155683413211} H11 54 0.0 1
14 {} {0.348198250576 0.307334286448 0.564420325705} Si32 55 0.0 1
14 {} {0.349014697891 0.383396867841 0.939381167718} Si33 56 0.0 1
14 {} {0.598273624442 0.307665351415 0.693298623045} Si34 57 0.0 1
14 {} {0.59902544569 0.385609328727 0.812397133115} Si35 58 0.0 1
14 {} {0.34782535929 0.53667877151 0.950086890806} Si36 59 0.0 1
14 {} {0.596712768912 0.539283397021 0.824185795955} Si37 60 0.0 1
14 {} {0.349341320294 0.463695992843 0.563258158172} Si38 61 0.0 1
14 {} {0.344571008004 0.22830063752 0.942747039411} Si39 62 0.0 1
14 {} {0.599875705988 0.464110932155 0.692550545066} Si40 63 0.0 1
14 {} {0.59458710288 0.229082256674 0.815040335936} Si41 64 0.0 1
8 {} {0.862057887931 0.589338193149 0.0444725782359} O13 65 0.0 1
1 {} {0.762115190083 0.593535420279 0.104824465964} H12 66 0.0 1
8 {} {0.592638722221 0.594238543393 0.742584497704} O14 67 0.0 1
14 {} {0.601829333383 0.658437227777 0.742276578987} Si42 68 0.0 1
8 {} {0.833692654683 0.176748369093 0.0410515495609} O15 69 0.0 1
1 {} {0.43254774103 0.173254506962 0.101263239582} H13 70 0.0 1
8 {} {0.583588176191 0.178132726859 0.714881739847} O16 71 0.0 1
1 {} {0.682972829663 0.174798067405 0.654787438233} H14 72 0.0 1
7 {} {0.462096167541 0.682760580603 0.636835609911} N 73 0.0 1
1 {} {0.456152414164 0.723872890878 0.639759056266} H16 74 0.0 1
9 {} {0.804561649239 0.673732906705 0.721543718389} F4 75 0.0 1
9 {} {0.377059346976 0.679815569534 0.390271479041} F5 76 0.0 1
9 {} {0.559549161746 0.681027497124 0.876747144014} F3 77 0.0 1
9 {} {0.132054886984 0.669602964683 0.545122143527} F1 78 0.0 1
9 {} {0.434588629203 0.792329646473 0.65901949943} F2 79 0.0 1
9 {} {0.571004961536 0.779738517978 0.545241903152} 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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@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