iterations/neb0_image06_iter27.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 {} {0.848951037897 0.307554335986 0.0629133124926} Si1 1 0.0 1
14 {} {0.849445242338 0.385213054065 0.444379111536} Si2 2 0.0 1
14 {} {0.0988687148576 0.307295307752 0.192524021235} Si3 3 0.0 1
14 {} {0.0988375962113 0.383429635398 0.317669350802} Si4 4 0.0 1
14 {} {0.857257591191 0.541492258503 0.436904572146} Si5 5 0.0 1
14 {} {0.102992732375 0.537500642755 0.306833727775} Si6 6 0.0 1
14 {} {0.8477252223 0.458855367522 0.0662921932701} Si7 7 0.0 1
14 {} {0.84531596977 0.229659229652 0.442061760543} Si8 8 0.0 1
14 {} {0.0993647377506 0.458525706799 0.191759724651} Si9 9 0.0 1
14 {} {0.0951312183359 0.228905069063 0.313943753382} Si10 10 0.0 1
8 {} {0.355525592469 0.595082476939 0.517509811503} O1 11 0.0 1
14 {} {0.32205799509 0.656752980015 0.522564472683} Si11 12 0.0 1
8 {} {0.111941986718 0.589872241817 0.210817948186} O2 13 0.0 1
1 {} {0.0125809421121 0.593577754981 0.15009401981} H1 14 0.0 1
8 {} {0.334353844317 0.177965835247 0.540710518212} O3 15 0.0 1
1 {} {0.933323697094 0.175122774279 0.601312470309} H2 16 0.0 1
8 {} {0.0840324771699 0.177152856518 0.216003905673} O4 17 0.0 1
1 {} {0.183035713796 0.173719299651 0.155845349761} H3 18 0.0 1
14 {} {0.849370976177 0.307926758625 0.564938883033} Si12 19 0.0 1
14 {} {0.849324803373 0.384257059809 0.939140430507} Si13 20 0.0 1
14 {} {0.0990970193193 0.308762747729 0.694050343103} Si14 21 0.0 1
14 {} {0.0999332839046 0.387038496216 0.81299603726} Si15 22 0.0 1
14 {} {0.849862936688 0.537226275532 0.948861567661} Si16 23 0.0 1
14 {} {0.100206139674 0.542600294869 0.824064486311} Si17 24 0.0 1
14 {} {0.850811378645 0.464084223082 0.561595470546} Si18 25 0.0 1
14 {} {0.845366466603 0.228894670225 0.942526810769} Si19 26 0.0 1
14 {} {0.0997781572056 0.465532262091 0.691319953689} Si20 27 0.0 1
14 {} {0.0954669495477 0.229939841969 0.814968317998} Si21 28 0.0 1
8 {} {0.363868596345 0.589119616154 0.0463887007706} O5 29 0.0 1
1 {} {0.263157984334 0.593589904 0.105589252797} H4 30 0.0 1
8 {} {0.131669225378 0.601714001583 0.772053262928} O6 31 0.0 1
1 {} {0.0604315025007 0.623909920431 0.715421806685} H5 32 0.0 1
8 {} {0.33418640268 0.177285093077 0.0410326000263} O7 33 0.0 1
1 {} {0.933257802633 0.173856123543 0.101125450332} H6 34 0.0 1
8 {} {0.0843875759911 0.179194121973 0.714250661483} O8 35 0.0 1
1 {} {0.183856493597 0.175618506059 0.65437850788} H7 36 0.0 1
14 {} {0.349016982184 0.307537616772 0.0630290912266} Si22 37 0.0 1
14 {} {0.349549610079 0.384920630157 0.443587160213} Si23 38 0.0 1
14 {} {0.599041517008 0.307702044335 0.192550669909} Si24 39 0.0 1
14 {} {0.600048592824 0.383657529691 0.318199060128} Si25 40 0.0 1
14 {} {0.353722423091 0.539977244871 0.43276776279} Si26 41 0.0 1
14 {} {0.606833999407 0.539599622961 0.310347783633} Si27 42 0.0 1
14 {} {0.352324596505 0.458856427593 0.0678566664699} Si28 43 0.0 1
14 {} {0.345153274528 0.229400501043 0.441899474317} Si29 44 0.0 1
14 {} {0.601288986096 0.459797512817 0.19617490081} Si30 45 0.0 1
14 {} {0.595286616926 0.229244528939 0.313995075072} Si31 46 0.0 1
8 {} {0.858420654023 0.593023650754 0.532398184405} O9 47 0.0 1
1 {} {0.946330470252 0.621077378503 0.52498001297} H8 48 0.0 1
8 {} {0.613861996614 0.591027002073 0.212053247999} O10 49 0.0 1
1 {} {0.514117992011 0.594133896024 0.151176826449} H9 50 0.0 1
8 {} {0.834141304906 0.178303422543 0.54108404219} O11 51 0.0 1
1 {} {0.433403949791 0.174680023126 0.600982656299} H10 52 0.0 1
8 {} {0.584424213705 0.177531468302 0.215935426259} O12 53 0.0 1
1 {} {0.683363684415 0.174037394422 0.155734876158} H11 54 0.0 1
14 {} {0.348696106394 0.307681469382 0.564791583078} Si32 55 0.0 1
14 {} {0.350276244102 0.384359317986 0.939751568336} Si33 56 0.0 1
14 {} {0.598967154395 0.308273755575 0.693346551964} Si34 57 0.0 1
14 {} {0.59970123007 0.386356334205 0.812218575986} Si35 58 0.0 1
14 {} {0.349514481575 0.536808414697 0.950829326569} Si36 59 0.0 1
14 {} {0.598217759466 0.539464480961 0.82478197814} Si37 60 0.0 1
14 {} {0.350504148335 0.463617708485 0.562824774008} Si38 61 0.0 1
14 {} {0.345387975774 0.228889661658 0.942697712706} Si39 62 0.0 1
14 {} {0.601094547433 0.464694081081 0.691531585046} Si40 63 0.0 1
14 {} {0.595308528732 0.229610268528 0.814856762992} Si41 64 0.0 1
8 {} {0.862067573657 0.589783505602 0.0438758222821} O13 65 0.0 1
1 {} {0.763304003578 0.593834236167 0.104394421129} H12 66 0.0 1
8 {} {0.593603221422 0.596002265056 0.743409761548} O14 67 0.0 1
14 {} {0.604617379075 0.659458251126 0.74218842386} Si42 68 0.0 1
8 {} {0.834303329273 0.177310132172 0.0409097308175} O15 69 0.0 1
1 {} {0.433210430282 0.173916737832 0.10120199214} H13 70 0.0 1
8 {} {0.584225369562 0.178713513714 0.714566206228} O16 71 0.0 1
1 {} {0.68356098172 0.1753729048 0.6544846533} H14 72 0.0 1
7 {} {0.466484072204 0.685624191592 0.626569283051} N 73 0.0 1
1 {} {0.436486931497 0.750665965055 0.652428541034} H16 74 0.0 1
9 {} {0.798012558587 0.678819078768 0.719820537328} F4 75 0.0 1
9 {} {0.314312180327 0.676858085273 0.383511601396} F5 76 0.0 1
9 {} {0.54646730553 0.680960879227 0.873038672351} F3 77 0.0 1
9 {} {0.126977990921 0.668302619526 0.572088062693} F1 78 0.0 1
9 {} {0.432697248996 0.78875453531 0.664372915836} F2 79 0.0 1
9 {} {0.582937056261 0.707567282939 0.510164810352} 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