iterations/neb0_image05_iter22.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848635621529 0.307322675309 0.0630805009718} Si1 1 0.0 1
14 {} {0.849192832408 0.385175244322 0.444547732377} Si2 2 0.0 1
14 {} {0.0985683228365 0.307139447797 0.192660065974} Si3 3 0.0 1
14 {} {0.0986652539 0.383301178083 0.31767966139} Si4 4 0.0 1
14 {} {0.857044640363 0.541600555559 0.436554995949} Si5 5 0.0 1
14 {} {0.102917410953 0.537343018115 0.306961827126} Si6 6 0.0 1
14 {} {0.847601450712 0.458636607096 0.0662205838216} Si7 7 0.0 1
14 {} {0.845086066892 0.22948837558 0.441982173766} Si8 8 0.0 1
14 {} {0.0992727728582 0.458423077984 0.192052546324} Si9 9 0.0 1
14 {} {0.0949379247087 0.228727321407 0.31408629816} Si10 10 0.0 1
8 {} {0.355962005694 0.594185247037 0.519064875139} O1 11 0.0 1
14 {} {0.327142430261 0.657455995673 0.522399200947} Si11 12 0.0 1
8 {} {0.111952754389 0.589743852303 0.211170145785} O2 13 0.0 1
1 {} {0.0125542419152 0.593568411408 0.150745798935} H1 14 0.0 1
8 {} {0.334045848706 0.177897483076 0.540963251026} O3 15 0.0 1
1 {} {0.933183881678 0.174936601993 0.601479725517} H2 16 0.0 1
8 {} {0.0837523196859 0.177024772202 0.215919896241} O4 17 0.0 1
1 {} {0.182871827207 0.173526435709 0.155835070973} H3 18 0.0 1
14 {} {0.848997979668 0.307813859031 0.564779849636} Si12 19 0.0 1
14 {} {0.849224957506 0.383972626491 0.939168117187} Si13 20 0.0 1
14 {} {0.0987649816727 0.308469522563 0.693959205761} Si14 21 0.0 1
14 {} {0.0997253508 0.386631685639 0.812586706954} Si15 22 0.0 1
14 {} {0.848321096143 0.537067117007 0.948966410139} Si16 23 0.0 1
14 {} {0.0988677513357 0.54220012343 0.824452732081} Si17 24 0.0 1
14 {} {0.85047597875 0.464004189939 0.561900776124} Si18 25 0.0 1
14 {} {0.845132925452 0.228699428012 0.942482243262} Si19 26 0.0 1
14 {} {0.0993214389179 0.46458105872 0.690977754527} Si20 27 0.0 1
14 {} {0.095213507676 0.229683896985 0.815041438705} Si21 28 0.0 1
8 {} {0.362759709808 0.588986020221 0.0463644814064} O5 29 0.0 1
1 {} {0.2626147363 0.593555424483 0.105814375825} H4 30 0.0 1
8 {} {0.129314711281 0.600770841916 0.762347851711} O6 31 0.0 1
1 {} {0.0489132361382 0.624027678845 0.722744817812} H5 32 0.0 1
8 {} {0.333891261997 0.177115093885 0.0411191357501} O7 33 0.0 1
1 {} {0.933057265933 0.173651977513 0.10120114759} H6 34 0.0 1
8 {} {0.0840932824602 0.178893286499 0.714345823097} O8 35 0.0 1
1 {} {0.18362159794 0.175323976549 0.654480577094} H7 36 0.0 1
14 {} {0.348650470269 0.307314737865 0.0631548402393} Si22 37 0.0 1
14 {} {0.349329357814 0.384797877592 0.443813111781} Si23 38 0.0 1
14 {} {0.598705145026 0.307443127428 0.192669104249} Si24 39 0.0 1
14 {} {0.599700209816 0.383562385654 0.317971151323} Si25 40 0.0 1
14 {} {0.353237644528 0.539444269864 0.432824086853} Si26 41 0.0 1
14 {} {0.606701660542 0.538974901573 0.309569365719} Si27 42 0.0 1
14 {} {0.351800175041 0.458589500008 0.067525807306} Si28 43 0.0 1
14 {} {0.345013981695 0.229235435827 0.441783247408} Si29 44 0.0 1
14 {} {0.600779385764 0.459443966181 0.195736404395} Si30 45 0.0 1
14 {} {0.595099227825 0.22896020261 0.314136058746} Si31 46 0.0 1
8 {} {0.855235585821 0.593906264266 0.529082246701} O9 47 0.0 1
1 {} {0.945420538154 0.620946752368 0.524009447565} H8 48 0.0 1
8 {} {0.613866858767 0.590485393594 0.211359573937} O10 49 0.0 1
1 {} {0.513882045305 0.593976924085 0.150954516222} H9 50 0.0 1
8 {} {0.833875173523 0.178215430664 0.541328192409} O11 51 0.0 1
1 {} {0.433199937766 0.174551912947 0.601180895168} H10 52 0.0 1
8 {} {0.584104021294 0.177290458943 0.21586190032} O12 53 0.0 1
1 {} {0.683124089101 0.173747954993 0.155700754139} H11 54 0.0 1
14 {} {0.348427393229 0.307555895859 0.564733251968} Si32 55 0.0 1
14 {} {0.349947696698 0.384047233987 0.93963740915} Si33 56 0.0 1
14 {} {0.598718955245 0.308058235101 0.693239588871} Si34 57 0.0 1
14 {} {0.599517208611 0.386053540969 0.812203212899} Si35 58 0.0 1
14 {} {0.350013908335 0.536762010113 0.950414907677} Si36 59 0.0 1
14 {} {0.597666952851 0.539902151265 0.824539613875} Si37 60 0.0 1
14 {} {0.350361707662 0.463241171024 0.563153884346} Si38 61 0.0 1
14 {} {0.345111726265 0.228697111916 0.942618042009} Si39 62 0.0 1
14 {} {0.600705907907 0.464514872323 0.691493050825} Si40 63 0.0 1
14 {} {0.595058556107 0.229445448136 0.814990573714} Si41 64 0.0 1
8 {} {0.862340355086 0.589632670574 0.0440677400726} O13 65 0.0 1
1 {} {0.763148619292 0.593663777286 0.104423960599} H12 66 0.0 1
8 {} {0.591239654161 0.595880224374 0.742551586507} O14 67 0.0 1
14 {} {0.606252431277 0.659853439575 0.741035450711} Si42 68 0.0 1
8 {} {0.83400555429 0.177144043914 0.0410412696946} O15 69 0.0 1
1 {} {0.433009515203 0.173664519855 0.101212869548} H13 70 0.0 1
8 {} {0.583921618682 0.178557010779 0.714578847584} O16 71 0.0 1
1 {} {0.683371081119 0.175159564547 0.654570102002} H14 72 0.0 1
7 {} {0.474878136162 0.685613354969 0.622353482429} N 73 0.0 1
1 {} {0.436807110794 0.74855294736 0.650918504054} H16 74 0.0 1
9 {} {0.805266156645 0.677464421767 0.719926209515} F4 75 0.0 1
9 {} {0.342495735446 0.677518747872 0.383498397461} F5 76 0.0 1
9 {} {0.548835432446 0.680984287035 0.87480087941} F3 77 0.0 1
9 {} {0.124453221264 0.668507032782 0.565990146671} F1 78 0.0 1
9 {} {0.424774840473 0.789260040714 0.673300049307} F2 79 0.0 1
9 {} {0.578288298565 0.72286895313 0.518159777581} 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