./iterations/neb0_image04_iter69.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848415146811 0.307264960847 0.063026249586} Si1 1 0.0 1
14 {} {0.848527324026 0.38532507007 0.444924970118} Si2 2 0.0 1
14 {} {0.0984262390484 0.30709238492 0.193243043826} Si3 3 0.0 1
14 {} {0.0982913280224 0.383391374202 0.318114963052} Si4 4 0.0 1
14 {} {0.856274864217 0.541003139456 0.436841998145} Si5 5 0.0 1
14 {} {0.102963109766 0.537310812287 0.307029533105} Si6 6 0.0 1
14 {} {0.85006128006 0.458861835645 0.0644961317223} Si7 7 0.0 1
14 {} {0.845283231742 0.22928863816 0.442170665989} Si8 8 0.0 1
14 {} {0.0991888736497 0.458350215146 0.192425888523} Si9 9 0.0 1
14 {} {0.0951895639218 0.228550204857 0.314039632123} Si10 10 0.0 1
8 {} {0.353425647908 0.59376667068 0.519716645566} O1 11 0.0 1
14 {} {0.336515092764 0.658231518242 0.520976141972} Si11 12 0.0 1
8 {} {0.110705500297 0.589759517397 0.211897716562} O2 13 0.0 1
1 {} {0.0110692610913 0.593506546379 0.151443280553} H1 14 0.0 1
8 {} {0.334153855779 0.178063192902 0.541182368348} O3 15 0.0 1
1 {} {0.933292487143 0.174668613238 0.601519921449} H2 16 0.0 1
8 {} {0.0838879591201 0.176897148129 0.216020879795} O4 17 0.0 1
1 {} {0.182852674693 0.173253756233 0.155889602474} H3 18 0.0 1
14 {} {0.848955061979 0.307723738983 0.564582055412} Si12 19 0.0 1
14 {} {0.849394720258 0.383942725223 0.938949171108} Si13 20 0.0 1
14 {} {0.0990619910317 0.308279513056 0.693757316217} Si14 21 0.0 1
14 {} {0.0992657509528 0.386392045853 0.812203267734} Si15 22 0.0 1
14 {} {0.85124533397 0.537881907626 0.949394691754} Si16 23 0.0 1
14 {} {0.101733231668 0.541629468489 0.824809457549} Si17 24 0.0 1
14 {} {0.849920026975 0.464038654445 0.562773343076} Si18 25 0.0 1
14 {} {0.84520166791 0.228483794306 0.942555052522} Si19 26 0.0 1
14 {} {0.0988895330652 0.465107326832 0.693410621106} Si20 27 0.0 1
14 {} {0.0953284388798 0.229446070202 0.814690578239} Si21 28 0.0 1
8 {} {0.362975115827 0.588928740813 0.0478295104678} O5 29 0.0 1
1 {} {0.262111323306 0.593924059423 0.106540241682} H4 30 0.0 1
8 {} {0.123151578647 0.598684667145 0.752448493946} O6 31 0.0 1
1 {} {0.0254932558252 0.622478114042 0.737392747307} H5 32 0.0 1
8 {} {0.334014591077 0.176863702854 0.0410560886265} O7 33 0.0 1
1 {} {0.932998877823 0.173340120045 0.101121186894} H6 34 0.0 1
8 {} {0.0842111993907 0.178557855437 0.71458046429} O8 35 0.0 1
1 {} {0.183580627954 0.174926968035 0.654627227249} H7 36 0.0 1
14 {} {0.348307120123 0.306999170626 0.0630357349201} Si22 37 0.0 1
14 {} {0.348856922219 0.38528620574 0.444266255725} Si23 38 0.0 1
14 {} {0.598277878357 0.307233420461 0.193305410506} Si24 39 0.0 1
14 {} {0.59911027842 0.383644685639 0.317869185795} Si25 40 0.0 1
14 {} {0.353634139298 0.539872364762 0.434072176166} Si26 41 0.0 1
14 {} {0.606688541143 0.538210832604 0.308708848962} Si27 42 0.0 1
14 {} {0.350895846824 0.457993814842 0.0671127689617} Si28 43 0.0 1
14 {} {0.345224077302 0.229289877028 0.442008325304} Si29 44 0.0 1
14 {} {0.602105419451 0.458925799192 0.193355207214} Si30 45 0.0 1
14 {} {0.595231794138 0.228605657499 0.314044109654} Si31 46 0.0 1
8 {} {0.854381186058 0.593513729945 0.527598707338} O9 47 0.0 1
1 {} {0.937167180077 0.62269961851 0.517081545015} H8 48 0.0 1
8 {} {0.614407442699 0.59005235589 0.212042900603} O10 49 0.0 1
1 {} {0.513123198313 0.59408987589 0.152893948672} H9 50 0.0 1
8 {} {0.834061589372 0.178069924839 0.541377855292} O11 51 0.0 1
1 {} {0.433401983372 0.174480523431 0.601216860056} H10 52 0.0 1
8 {} {0.584178501668 0.176947368023 0.216002648661} O12 53 0.0 1
1 {} {0.68309077445 0.173388695841 0.155780405819} H11 54 0.0 1
14 {} {0.348647022843 0.30777279406 0.564136896799} Si32 55 0.0 1
14 {} {0.349047662147 0.383615689724 0.939277666556} Si33 56 0.0 1
14 {} {0.598596719598 0.307919683115 0.69337931944} Si34 57 0.0 1
14 {} {0.599224236024 0.385803629091 0.812397887989} Si35 58 0.0 1
14 {} {0.351007356878 0.536752708039 0.952249002665} Si36 59 0.0 1
14 {} {0.598793751627 0.540187609492 0.823840914785} Si37 60 0.0 1
14 {} {0.348945841426 0.463623447516 0.563547047329} Si38 61 0.0 1
14 {} {0.345111845429 0.228382770536 0.94268191446} Si39 62 0.0 1
14 {} {0.599642324503 0.464191591725 0.692658905082} Si40 63 0.0 1
14 {} {0.595061711787 0.229252681194 0.814728455741} Si41 64 0.0 1
8 {} {0.861814120944 0.590201813587 0.0447288035118} O13 65 0.0 1
1 {} {0.76161987829 0.594237557263 0.10473467214} H12 66 0.0 1
8 {} {0.592787386895 0.595411477201 0.742616837642} O14 67 0.0 1
14 {} {0.605041825105 0.659989492469 0.738178799172} Si42 68 0.0 1
8 {} {0.834059144445 0.176942577298 0.0409296414611} O15 69 0.0 1
1 {} {0.432998338896 0.17333178301 0.101224193623} H13 70 0.0 1
8 {} {0.584159811614 0.178310141582 0.714754758871} O16 71 0.0 1
1 {} {0.683486474607 0.17480960797 0.654705001975} H14 72 0.0 1
7 {} {0.472752458866 0.685865431047 0.626260724338} N 73 0.0 1
1 {} {0.432752672567 0.746278168138 0.655631322451} H16 74 0.0 1
9 {} {0.8056341839 0.674629849565 0.719069440916} F4 75 0.0 1
9 {} {0.365717272384 0.678628754477 0.38473515909} F5 76 0.0 1
9 {} {0.557046537802 0.679794162434 0.873122709912} F3 77 0.0 1
9 {} {0.131976717967 0.668797272205 0.547117994225} F1 78 0.0 1
9 {} {0.417671613705 0.785189639923 0.673730264376} F2 79 0.0 1
9 {} {0.584246041411 0.739994985531 0.524359050344} 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
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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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