iterations/neb0_image06_iter53.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849158866522 0.3076576493 0.0633407740773} Si1 1 0.0 1
14 {} {0.849820171279 0.385191306558 0.444116246164} Si2 2 0.0 1
14 {} {0.0991284832531 0.307494538343 0.192333565331} Si3 3 0.0 1
14 {} {0.0991748993338 0.383589679734 0.31825798583} Si4 4 0.0 1
14 {} {0.856363187486 0.540436305737 0.43701641082} Si5 5 0.0 1
14 {} {0.10242863397 0.537484983993 0.30714614653} Si6 6 0.0 1
14 {} {0.850110092543 0.458957619351 0.0656165873116} Si7 7 0.0 1
14 {} {0.845345063967 0.229736443562 0.4420407056} Si8 8 0.0 1
14 {} {0.099704997292 0.458634432625 0.192102914176} Si9 9 0.0 1
14 {} {0.0951923903776 0.229001376984 0.314039409562} Si10 10 0.0 1
8 {} {0.353974872389 0.59295077843 0.518600500836} O1 11 0.0 1
14 {} {0.318492513614 0.655405805473 0.520918241147} Si11 12 0.0 1
8 {} {0.111151379651 0.590176132102 0.211668724745} O2 13 0.0 1
1 {} {0.012173484761 0.593172731794 0.150424838121} H1 14 0.0 1
8 {} {0.334661796203 0.17811644059 0.54061185956} O3 15 0.0 1
1 {} {0.933413353458 0.175255306191 0.601315424693} H2 16 0.0 1
8 {} {0.0842962007391 0.17715919976 0.216150213368} O4 17 0.0 1
1 {} {0.183092628432 0.173850983996 0.155811094184} H3 18 0.0 1
14 {} {0.849439885794 0.308009297227 0.565376694313} Si12 19 0.0 1
14 {} {0.849649330604 0.384198787778 0.938424741531} Si13 20 0.0 1
14 {} {0.0994199006948 0.309044709381 0.693660504031} Si14 21 0.0 1
14 {} {0.100122313615 0.387484487369 0.813093877373} Si15 22 0.0 1
14 {} {0.850749259465 0.537873126717 0.948032327225} Si16 23 0.0 1
14 {} {0.104458231724 0.542284286073 0.826243731825} Si17 24 0.0 1
14 {} {0.851030680414 0.463731959203 0.563408870648} Si18 25 0.0 1
14 {} {0.845347882496 0.228983373015 0.942460457505} Si19 26 0.0 1
14 {} {0.0998484708096 0.466548782998 0.692172810656} Si20 27 0.0 1
14 {} {0.0955528928701 0.230034082347 0.815084798472} Si21 28 0.0 1
8 {} {0.364528237038 0.589189781871 0.046575512206} O5 29 0.0 1
1 {} {0.263904837355 0.59370143779 0.10552792463} H4 30 0.0 1
8 {} {0.142146081403 0.602113416658 0.767491614565} O6 31 0.0 1
1 {} {0.0502548986475 0.620035142629 0.721120676465} H5 32 0.0 1
8 {} {0.334431416659 0.177291468069 0.0409235668794} O7 33 0.0 1
1 {} {0.933331623095 0.173972674502 0.10110491322} H6 34 0.0 1
8 {} {0.0846504637637 0.179200796565 0.714392442946} O8 35 0.0 1
1 {} {0.183931171191 0.175756740534 0.654337082023} H7 36 0.0 1
14 {} {0.349121998704 0.30765501006 0.0633658034573} Si22 37 0.0 1
14 {} {0.349086577794 0.385640748508 0.443788683966} Si23 38 0.0 1
14 {} {0.59909481549 0.307780589008 0.192385069878} Si24 39 0.0 1
14 {} {0.599879758216 0.383879698694 0.318719887328} Si25 40 0.0 1
14 {} {0.354653045676 0.537947753661 0.430074016192} Si26 41 0.0 1
14 {} {0.608300533459 0.538795439451 0.308848492486} Si27 42 0.0 1
14 {} {0.351616496506 0.45836985211 0.0686260302877} Si28 43 0.0 1
14 {} {0.345236357921 0.229649736372 0.441857718803} Si29 44 0.0 1
14 {} {0.602203362354 0.459422120429 0.193808940712} Si30 45 0.0 1
14 {} {0.595337760311 0.22929509006 0.314138333609} Si31 46 0.0 1
8 {} {0.857651793289 0.592269909436 0.533218792232} O9 47 0.0 1
1 {} {0.93906976723 0.621260306208 0.518931308828} H8 48 0.0 1
8 {} {0.613628955755 0.591334331297 0.213311459728} O10 49 0.0 1
1 {} {0.513635135029 0.593734458054 0.15250350365} H9 50 0.0 1
8 {} {0.834401809622 0.178264404322 0.54093044229} O11 51 0.0 1
1 {} {0.433604048982 0.174880811575 0.600950767538} H10 52 0.0 1
8 {} {0.584649803414 0.177534086218 0.216039590275} O12 53 0.0 1
1 {} {0.683440734065 0.174199789752 0.155706783104} H11 54 0.0 1
14 {} {0.34890218917 0.308160752493 0.5648527051} Si32 55 0.0 1
14 {} {0.349948366527 0.384309242124 0.939234460018} Si33 56 0.0 1
14 {} {0.59898291647 0.308395308601 0.693022580931} Si34 57 0.0 1
14 {} {0.599400227511 0.386288168226 0.813033528523} Si35 58 0.0 1
14 {} {0.350450427715 0.536260883099 0.952356096861} Si36 59 0.0 1
14 {} {0.597584783879 0.538953129386 0.8248819333} Si37 60 0.0 1
14 {} {0.349502282192 0.463909659278 0.56405473461} Si38 61 0.0 1
14 {} {0.345512512928 0.22896123667 0.942608051047} Si39 62 0.0 1
14 {} {0.600373491801 0.464351039947 0.690715081303} Si40 63 0.0 1
14 {} {0.595327308965 0.229690076143 0.814857136462} Si41 64 0.0 1
8 {} {0.860746179214 0.590330248254 0.0441500278853} O13 65 0.0 1
1 {} {0.761879455456 0.594069639924 0.105086316244} H12 66 0.0 1
8 {} {0.593513677931 0.595610479802 0.74270934727} O14 67 0.0 1
14 {} {0.601593736063 0.65875561327 0.738637073556} Si42 68 0.0 1
8 {} {0.834538680231 0.177311886193 0.0407660432587} O15 69 0.0 1
1 {} {0.433244751083 0.174043164198 0.101264649083} H13 70 0.0 1
8 {} {0.584554890981 0.178676972381 0.714700887934} O16 71 0.0 1
1 {} {0.683686643681 0.175459256329 0.654449896343} H14 72 0.0 1
7 {} {0.471450041367 0.686885083176 0.618390092902} N 73 0.0 1
1 {} {0.431047146032 0.754396923366 0.656865368948} H16 74 0.0 1
9 {} {0.795293024413 0.679566593917 0.716575891604} F4 75 0.0 1
9 {} {0.313970239989 0.680489591176 0.386949133362} F5 76 0.0 1
9 {} {0.537532265214 0.682936801671 0.866165098862} F3 77 0.0 1
9 {} {0.127239736879 0.669410659663 0.573270742562} F1 78 0.0 1
9 {} {0.429369007241 0.791415806717 0.666642723342} F2 79 0.0 1
9 {} {0.605305390187 0.700155875296 0.519861892944} 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
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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