iterations/neb0_image05_iter41.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 {} {0.848638764323 0.307381042488 0.0638480094373} Si1 1 0.0 1
14 {} {0.849467596725 0.385134039359 0.443749034688} Si2 2 0.0 1
14 {} {0.0986126352148 0.307264095069 0.192144283708} Si3 3 0.0 1
14 {} {0.0987461284666 0.383439510589 0.318426228969} Si4 4 0.0 1
14 {} {0.854984081201 0.540395633869 0.436432013686} Si5 5 0.0 1
14 {} {0.102969131798 0.537461323915 0.30794671781} Si6 6 0.0 1
14 {} {0.849963335195 0.458969271595 0.0650199727742} Si7 7 0.0 1
14 {} {0.845136972639 0.229519654489 0.441918112482} Si8 8 0.0 1
14 {} {0.0996426065019 0.458595721068 0.19150140707} Si9 9 0.0 1
14 {} {0.094981920953 0.228754307565 0.314155948734} Si10 10 0.0 1
8 {} {0.354206452403 0.592123000533 0.521060100392} O1 11 0.0 1
14 {} {0.327810253955 0.655022653759 0.516861949559} Si11 12 0.0 1
8 {} {0.111130761234 0.590306356545 0.212689285767} O2 13 0.0 1
1 {} {0.0122894261329 0.592980799294 0.151214627655} H1 14 0.0 1
8 {} {0.334287879632 0.177884823711 0.540811741251} O3 15 0.0 1
1 {} {0.933261712352 0.175091239131 0.60154858079} H2 16 0.0 1
8 {} {0.0839747371552 0.176875971123 0.216161030377} O4 17 0.0 1
1 {} {0.182872621379 0.173670663431 0.15577287335} H3 18 0.0 1
14 {} {0.849053826762 0.307870058753 0.565486405532} Si12 19 0.0 1
14 {} {0.849208242013 0.383805912995 0.938133038071} Si13 20 0.0 1
14 {} {0.099032938321 0.308524692617 0.693025327056} Si14 21 0.0 1
14 {} {0.0996808229643 0.386894410539 0.813616051011} Si15 22 0.0 1
14 {} {0.849241784491 0.538230085661 0.94661953674} Si16 23 0.0 1
14 {} {0.10424358188 0.541814848204 0.824809908805} Si17 24 0.0 1
14 {} {0.85051864536 0.463790497997 0.564236473943} Si18 25 0.0 1
14 {} {0.845043393825 0.228733029692 0.942458052927} Si19 26 0.0 1
14 {} {0.0988430590615 0.466039202984 0.692402130104} Si20 27 0.0 1
14 {} {0.0952147940717 0.229593780505 0.815251918185} Si21 28 0.0 1
8 {} {0.363345327008 0.589128571059 0.0460673917338} O5 29 0.0 1
1 {} {0.263534065731 0.593405874103 0.105474841847} H4 30 0.0 1
8 {} {0.141228958621 0.601821130522 0.757074981914} O6 31 0.0 1
1 {} {0.0342006525702 0.619061388398 0.732139006165} H5 32 0.0 1
8 {} {0.334104757525 0.176965656864 0.0408981129901} O7 33 0.0 1
1 {} {0.933050003338 0.173776811752 0.101205668781} H6 34 0.0 1
8 {} {0.0843344528513 0.178646894694 0.714633612024} O8 35 0.0 1
1 {} {0.183648766466 0.175411096256 0.654411760647} H7 36 0.0 1
14 {} {0.348774727244 0.30742057601 0.0638848604598} Si22 37 0.0 1
14 {} {0.348651885771 0.385491170209 0.443374034901} Si23 38 0.0 1
14 {} {0.598668715649 0.307375233096 0.192179064997} Si24 39 0.0 1
14 {} {0.599497758307 0.383499781056 0.318912804748} Si25 40 0.0 1
14 {} {0.354586404391 0.536799872282 0.42963482733} Si26 41 0.0 1
14 {} {0.607061898985 0.538141611163 0.308594322739} Si27 42 0.0 1
14 {} {0.350651642272 0.458361422986 0.0677803996121} Si28 43 0.0 1
14 {} {0.345049566946 0.229389481036 0.441712165293} Si29 44 0.0 1
14 {} {0.601043322959 0.459015908921 0.192726667263} Si30 45 0.0 1
14 {} {0.595109132393 0.228978643933 0.314292872947} Si31 46 0.0 1
8 {} {0.851570429548 0.593840018974 0.5289023369} O9 47 0.0 1
1 {} {0.939719264832 0.620501458083 0.517435846005} H8 48 0.0 1
8 {} {0.613052900264 0.591020814292 0.213344582463} O10 49 0.0 1
1 {} {0.513239518767 0.593190262536 0.152457635246} H9 50 0.0 1
8 {} {0.834105225468 0.178084240767 0.54114919012} O11 51 0.0 1
1 {} {0.433380749118 0.174779496596 0.601205568246} H10 52 0.0 1
8 {} {0.584278317536 0.17715860323 0.216145249229} O12 53 0.0 1
1 {} {0.683115147466 0.173920855782 0.155728095296} H11 54 0.0 1
14 {} {0.348681479538 0.307927872729 0.565070327889} Si32 55 0.0 1
14 {} {0.349686362895 0.383988944081 0.938775168779} Si33 56 0.0 1
14 {} {0.598747846867 0.308220790208 0.692591614261} Si34 57 0.0 1
14 {} {0.599176538098 0.38613887275 0.813486346075} Si35 58 0.0 1
14 {} {0.348483422895 0.5364548962 0.951358942265} Si36 59 0.0 1
14 {} {0.595153880487 0.539454057969 0.824686416881} Si37 60 0.0 1
14 {} {0.348863848367 0.463855646234 0.565187287031} Si38 61 0.0 1
14 {} {0.345198451141 0.228711482915 0.942567118119} Si39 62 0.0 1
14 {} {0.599916794208 0.464529327067 0.690449175419} Si40 63 0.0 1
14 {} {0.595045218592 0.229460726091 0.815048208134} Si41 64 0.0 1
8 {} {0.860816358645 0.590351127562 0.0442413508541} O13 65 0.0 1
1 {} {0.761810021665 0.593804837002 0.105218973665} H12 66 0.0 1
8 {} {0.588920693856 0.595901922885 0.740569192511} O14 67 0.0 1
14 {} {0.608470367773 0.658937961887 0.733860961561} Si42 68 0.0 1
8 {} {0.834189453637 0.176999933018 0.0407905532726} O15 69 0.0 1
1 {} {0.432976125582 0.173804524168 0.101303626539} H13 70 0.0 1
8 {} {0.584182735661 0.178377696706 0.714841343984} O16 71 0.0 1
1 {} {0.683433882413 0.175257728853 0.654539997225} H14 72 0.0 1
7 {} {0.484467095861 0.685908457981 0.612064886604} N 73 0.0 1
1 {} {0.421764936029 0.755048971316 0.66316070544} H16 74 0.0 1
9 {} {0.807840715202 0.678929901329 0.717058232311} F4 75 0.0 1
9 {} {0.342902012605 0.679860808488 0.381191141629} F5 76 0.0 1
9 {} {0.543302116171 0.684025333271 0.86135403743} F3 77 0.0 1
9 {} {0.131926405697 0.671722862732 0.562123321001} F1 78 0.0 1
9 {} {0.412345715813 0.792782481099 0.684525829627} F2 79 0.0 1
9 {} {0.605678411582 0.712623642619 0.539519907506} 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