iterations/neb0_image01_iter19.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847816738027 0.306656490417 0.0634095871089} Si1 1 0.0 1
14 {} {0.848072969687 0.385018155083 0.444745046609} Si2 2 0.0 1
14 {} {0.0976544237089 0.306688454477 0.19323111223} Si3 3 0.0 1
14 {} {0.0979963388884 0.382912220695 0.31807094387} Si4 4 0.0 1
14 {} {0.853669434557 0.540698461729 0.434805365568} Si5 5 0.0 1
14 {} {0.103298706145 0.537091823858 0.308553117415} Si6 6 0.0 1
14 {} {0.849149686601 0.457905806892 0.0651231217572} Si7 7 0.0 1
14 {} {0.84416835042 0.228839801048 0.441992186311} Si8 8 0.0 1
14 {} {0.0990610893594 0.458111157324 0.193087310713} Si9 9 0.0 1
14 {} {0.0942293215458 0.228200024198 0.314242324114} Si10 10 0.0 1
8 {} {0.36363763342 0.593423934189 0.518285444138} O1 11 0.0 1
14 {} {0.347039576492 0.657504399664 0.520960113494} Si11 12 0.0 1
8 {} {0.111493220874 0.589505265799 0.212896002936} O2 13 0.0 1
1 {} {0.0117874534638 0.5930815459 0.152596364704} H1 14 0.0 1
8 {} {0.333318108128 0.177620446833 0.541596435729} O3 15 0.0 1
1 {} {0.932575439625 0.17452624041 0.602017942894} H2 16 0.0 1
8 {} {0.0831579562998 0.176552280863 0.216048479776} O4 17 0.0 1
1 {} {0.1821570471 0.173086155575 0.155881235257} H3 18 0.0 1
14 {} {0.847656617847 0.307314369165 0.564203196545} Si12 19 0.0 1
14 {} {0.849058979484 0.383029060253 0.93898974759} Si13 20 0.0 1
14 {} {0.0977406524853 0.307381177384 0.693144192878} Si14 21 0.0 1
14 {} {0.0989063889267 0.385274400544 0.811953592404} Si15 22 0.0 1
14 {} {0.849254134105 0.536631535743 0.949177599246} Si16 23 0.0 1
14 {} {0.0978096248678 0.540560569757 0.82273695122} Si17 24 0.0 1
14 {} {0.849706797261 0.463849667044 0.562888778549} Si18 25 0.0 1
14 {} {0.844131141097 0.228090852332 0.942785694261} Si19 26 0.0 1
14 {} {0.0986685140379 0.463907526526 0.693047858691} Si20 27 0.0 1
14 {} {0.0941284002662 0.2288660728 0.814999230374} Si21 28 0.0 1
8 {} {0.36066043762 0.588565679077 0.0459934036413} O5 29 0.0 1
1 {} {0.261198313466 0.593130790046 0.106080788188} H4 30 0.0 1
8 {} {0.112438938964 0.595841386751 0.742721234175} O6 31 0.0 1
1 {} {0.0163428434631 0.622122904978 0.738914729478} H5 32 0.0 1
8 {} {0.333119162297 0.17642715317 0.0411039883843} O7 33 0.0 1
1 {} {0.932241421498 0.173149772463 0.101448471156} H6 34 0.0 1
8 {} {0.0833532624849 0.177861414315 0.715004801502} O8 35 0.0 1
1 {} {0.182660141897 0.174533584829 0.654893189019} H7 36 0.0 1
14 {} {0.347580819518 0.306613537076 0.0634332999744} Si22 37 0.0 1
14 {} {0.34840004334 0.384773260076 0.444398938359} Si23 38 0.0 1
14 {} {0.597678132963 0.306548887648 0.193004032389} Si24 39 0.0 1
14 {} {0.598475099195 0.382764560737 0.31770555536} Si25 40 0.0 1
14 {} {0.355402548429 0.539125200381 0.433364820494} Si26 41 0.0 1
14 {} {0.60535415762 0.536867642258 0.307151167738} Si27 42 0.0 1
14 {} {0.348701513353 0.457825392023 0.0655565499565} Si28 43 0.0 1
14 {} {0.34434666151 0.228743069573 0.441950542993} Si29 44 0.0 1
14 {} {0.599481895145 0.457901268796 0.192548209294} Si30 45 0.0 1
14 {} {0.594280417307 0.228054908501 0.313986292691} Si31 46 0.0 1
8 {} {0.842481069148 0.595782322024 0.517027124083} O9 47 0.0 1
1 {} {0.939777415676 0.62081978085 0.51879465377} H8 48 0.0 1
8 {} {0.613673534362 0.588714885776 0.210211701074} O10 49 0.0 1
1 {} {0.512487769548 0.592805815557 0.151178844525} H9 50 0.0 1
8 {} {0.833312349561 0.177780867597 0.541817379011} O11 51 0.0 1
1 {} {0.432479733016 0.174357657034 0.601849777022} H10 52 0.0 1
8 {} {0.583355663035 0.176372812681 0.215882025024} O12 53 0.0 1
1 {} {0.682247656031 0.172973109948 0.155582666112} H11 54 0.0 1
14 {} {0.34779583838 0.307184321393 0.564243210637} Si32 55 0.0 1
14 {} {0.348436456765 0.383005054092 0.939203335275} Si33 56 0.0 1
14 {} {0.597773083038 0.30738070111 0.693275388202} Si34 57 0.0 1
14 {} {0.598756566323 0.385178149474 0.812566733062} Si35 58 0.0 1
14 {} {0.347493253506 0.536499694342 0.950021970081} Si36 59 0.0 1
14 {} {0.596907559995 0.539145876685 0.824273043659} Si37 60 0.0 1
14 {} {0.349204617875 0.463221201151 0.563741455053} Si38 61 0.0 1
14 {} {0.343974384301 0.228050391418 0.942854609656} Si39 62 0.0 1
14 {} {0.599613748644 0.463583416866 0.692652240225} Si40 63 0.0 1
14 {} {0.594068540285 0.228857128923 0.815128297133} Si41 64 0.0 1
8 {} {0.862088122754 0.589074404364 0.0443395380869} O13 65 0.0 1
1 {} {0.762112924642 0.593068483633 0.10462411849} H12 66 0.0 1
8 {} {0.591118672634 0.594175257333 0.742636826568} O14 67 0.0 1
14 {} {0.604484463633 0.658270667641 0.740954625867} Si42 68 0.0 1
8 {} {0.833377982512 0.176485127784 0.0410950418855} O15 69 0.0 1
1 {} {0.432148952892 0.172997685917 0.101273948178} H13 70 0.0 1
8 {} {0.583270208899 0.177889080835 0.715046171381} O16 71 0.0 1
1 {} {0.682590708082 0.174618963443 0.654910748468} H14 72 0.0 1
7 {} {0.471071405211 0.684597133641 0.633047840381} N 73 0.0 1
1 {} {0.458239654002 0.725502621819 0.64023969334} H16 74 0.0 1
9 {} {0.807871521318 0.672167520546 0.721173036756} F4 75 0.0 1
9 {} {0.391431291754 0.680033523816 0.386957883425} F5 76 0.0 1
9 {} {0.561754937476 0.681060514089 0.874931289512} F3 77 0.0 1
9 {} {0.141867932757 0.670613511868 0.537959555868} F1 78 0.0 1
9 {} {0.420727985078 0.793284323496 0.668320839198} F2 79 0.0 1
9 {} {0.578986108583 0.7957039918 0.565706720389} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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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