iterations/neb0_image02_iter67.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 {} {0.848349929646 0.307070235714 0.0632482866752} Si1 1 0.0 1
14 {} {0.848406268194 0.385212211657 0.444823689652} Si2 2 0.0 1
14 {} {0.0982413987401 0.306969770912 0.19319762268} Si3 3 0.0 1
14 {} {0.0981413905121 0.383173209259 0.318175673311} Si4 4 0.0 1
14 {} {0.854805963851 0.540829726658 0.435862935574} Si5 5 0.0 1
14 {} {0.102893437228 0.537135527231 0.307855370299} Si6 6 0.0 1
14 {} {0.850701997572 0.458449679276 0.0647655093853} Si7 7 0.0 1
14 {} {0.8448713533 0.22916785668 0.442101344229} Si8 8 0.0 1
14 {} {0.099273329259 0.458198208876 0.193010452384} Si9 9 0.0 1
14 {} {0.0947866322326 0.228450162406 0.314185593157} Si10 10 0.0 1
8 {} {0.356125890843 0.592388477148 0.519940651872} O1 11 0.0 1
14 {} {0.335615716384 0.656185645635 0.525525312888} Si11 12 0.0 1
8 {} {0.111082678607 0.589651987769 0.212472833101} O2 13 0.0 1
1 {} {0.0114575640283 0.593341950819 0.152055081} H1 14 0.0 1
8 {} {0.334032358785 0.177838200524 0.541337551198} O3 15 0.0 1
1 {} {0.933161229809 0.174700497597 0.601729942685} H2 16 0.0 1
8 {} {0.0838184178029 0.176766739067 0.216046454993} O4 17 0.0 1
1 {} {0.182755525684 0.173304546012 0.155825781369} H3 18 0.0 1
14 {} {0.848688074939 0.307616378485 0.564545414546} Si12 19 0.0 1
14 {} {0.849421032984 0.383584965074 0.938966507977} Si13 20 0.0 1
14 {} {0.0987721767455 0.307982353016 0.693490046941} Si14 21 0.0 1
14 {} {0.0992131838592 0.385992122747 0.812200683537} Si15 22 0.0 1
14 {} {0.851145013994 0.537258072395 0.949316829497} Si16 23 0.0 1
14 {} {0.10098087029 0.541210443663 0.823999995078} Si17 24 0.0 1
14 {} {0.849993519808 0.463941315523 0.562906492349} Si18 25 0.0 1
14 {} {0.844901127827 0.228414822386 0.942595067891} Si19 26 0.0 1
14 {} {0.0987598272143 0.464733663441 0.693312667543} Si20 27 0.0 1
14 {} {0.0950058107283 0.229258239617 0.814909932013} Si21 28 0.0 1
8 {} {0.362055880412 0.588736182193 0.0468170037756} O5 29 0.0 1
1 {} {0.262001515096 0.593552803602 0.106298682552} H4 30 0.0 1
8 {} {0.11934289969 0.597926755576 0.749023638049} O6 31 0.0 1
1 {} {0.0202283964553 0.621784585542 0.739001365192} H5 32 0.0 1
8 {} {0.333925705462 0.176735389093 0.0410527329479} O7 33 0.0 1
1 {} {0.932879300103 0.173386376986 0.101248175308} H6 34 0.0 1
8 {} {0.0840962356779 0.178296780908 0.714761545187} O8 35 0.0 1
1 {} {0.183414147104 0.174861521302 0.654682053221} H7 36 0.0 1
14 {} {0.348167486135 0.306924435636 0.0632659409268} Si22 37 0.0 1
14 {} {0.348614327056 0.384936664359 0.444214448366} Si23 38 0.0 1
14 {} {0.598250077607 0.307017474878 0.193108181399} Si24 39 0.0 1
14 {} {0.598893455198 0.383354605581 0.317777446615} Si25 40 0.0 1
14 {} {0.354366001334 0.538803204567 0.432838295877} Si26 41 0.0 1
14 {} {0.606207172204 0.537539634732 0.308008563386} Si27 42 0.0 1
14 {} {0.349774425832 0.45789353361 0.0668626439383} Si28 43 0.0 1
14 {} {0.344869793678 0.229082971928 0.442008748501} Si29 44 0.0 1
14 {} {0.601517156042 0.458502368209 0.192546332757} Si30 45 0.0 1
14 {} {0.59484235411 0.228484816942 0.314152097292} Si31 46 0.0 1
8 {} {0.848086510348 0.594548486926 0.522611827264} O9 47 0.0 1
1 {} {0.940381742288 0.621449856262 0.518067214207} H8 48 0.0 1
8 {} {0.61395323902 0.589646930841 0.211728953006} O10 49 0.0 1
1 {} {0.512850470887 0.59346745319 0.152487714598} H9 50 0.0 1
8 {} {0.833918210111 0.177961108234 0.541543169363} O11 51 0.0 1
1 {} {0.433241221199 0.174521470241 0.601512885925} H10 52 0.0 1
8 {} {0.583988732456 0.176789684265 0.21602918195} O12 53 0.0 1
1 {} {0.682893555465 0.173381413599 0.155764201296} H11 54 0.0 1
14 {} {0.348540759548 0.307498336237 0.564296187828} Si32 55 0.0 1
14 {} {0.348856144802 0.383459588509 0.939327271415} Si33 56 0.0 1
14 {} {0.598506620888 0.307644953528 0.693304700517} Si34 57 0.0 1
14 {} {0.599133246964 0.385375585745 0.81262144659} Si35 58 0.0 1
14 {} {0.349422222397 0.536396000643 0.951531203731} Si36 59 0.0 1
14 {} {0.598458348368 0.538471863768 0.825453340351} Si37 60 0.0 1
14 {} {0.348800936809 0.463223563788 0.563616754472} Si38 61 0.0 1
14 {} {0.344857858412 0.228336303836 0.942716016022} Si39 62 0.0 1
14 {} {0.599652539029 0.463533479216 0.692427307614} Si40 63 0.0 1
14 {} {0.594802800742 0.229111878182 0.814930014403} Si41 64 0.0 1
8 {} {0.861623457184 0.589807606585 0.0443930351888} O13 65 0.0 1
1 {} {0.761654477862 0.593803844872 0.104605868319} H12 66 0.0 1
8 {} {0.592969325851 0.593555312115 0.744363676982} O14 67 0.0 1
14 {} {0.59941072737 0.657636417178 0.743698681994} Si42 68 0.0 1
8 {} {0.833981911789 0.176814676585 0.0409662882726} O15 69 0.0 1
1 {} {0.432855499474 0.17334408695 0.101312710707} H13 70 0.0 1
8 {} {0.583977106126 0.178127286341 0.714883848312} O16 71 0.0 1
1 {} {0.683290379403 0.174822108621 0.654756305591} H14 72 0.0 1
7 {} {0.45838443479 0.682594529375 0.638955550376} N 73 0.0 1
1 {} {0.45090004252 0.723650773205 0.642556632274} H16 74 0.0 1
9 {} {0.800154664928 0.673666243198 0.7196133279} F4 75 0.0 1
9 {} {0.378254521229 0.680382502204 0.392890046648} F5 76 0.0 1
9 {} {0.56024598838 0.679742082706 0.879010376786} F3 77 0.0 1
9 {} {0.128922963207 0.668096446708 0.541617671053} F1 78 0.0 1
9 {} {0.444230804071 0.792263769658 0.650809821069} F2 79 0.0 1
9 {} {0.575993081563 0.784661546966 0.533776509503} F6 80 0.0 1
@end
@Columns Cell
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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}}}
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@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end