./iterations/neb0_image04_iter55.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 {} {0.848380484025 0.307074667085 0.0630132398523} Si1 1 0.0 1
14 {} {0.848759737651 0.385201412032 0.444843197861} Si2 2 0.0 1
14 {} {0.0983588583848 0.307009833872 0.193090273041} Si3 3 0.0 1
14 {} {0.0986003555298 0.383224621687 0.317952559108} Si4 4 0.0 1
14 {} {0.856016825892 0.541112734072 0.436721328553} Si5 5 0.0 1
14 {} {0.10317487805 0.537422916338 0.307149797622} Si6 6 0.0 1
14 {} {0.849969465817 0.458851244288 0.064331027537} Si7 7 0.0 1
14 {} {0.845101292172 0.229286932508 0.442213888597} Si8 8 0.0 1
14 {} {0.0994532266076 0.458487117713 0.193010953519} Si9 9 0.0 1
14 {} {0.0949468394057 0.228537140797 0.313912202839} Si10 10 0.0 1
8 {} {0.352652418419 0.593180541229 0.520627285261} O1 11 0.0 1
14 {} {0.337491644972 0.658016649675 0.522258319502} Si11 12 0.0 1
8 {} {0.111271392599 0.589660176854 0.211705903977} O2 13 0.0 1
1 {} {0.0115210722329 0.59343472612 0.151415522436} H1 14 0.0 1
8 {} {0.334046625963 0.177933966668 0.541188043883} O3 15 0.0 1
1 {} {0.933144579331 0.174678804579 0.601545176205} H2 16 0.0 1
8 {} {0.083715313886 0.176886428144 0.215952884474} O4 17 0.0 1
1 {} {0.182727864782 0.17325767219 0.155866372742} H3 18 0.0 1
14 {} {0.848796410719 0.307660383122 0.564504667776} Si12 19 0.0 1
14 {} {0.849186754597 0.383694095831 0.938997361021} Si13 20 0.0 1
14 {} {0.0989188650191 0.308216306518 0.693834674979} Si14 21 0.0 1
14 {} {0.0994577786813 0.386461816025 0.812153409069} Si15 22 0.0 1
14 {} {0.850519658453 0.537795142236 0.94871097214} Si16 23 0.0 1
14 {} {0.10147648675 0.541536087645 0.824023746086} Si17 24 0.0 1
14 {} {0.850073609145 0.464035786202 0.562844827882} Si18 25 0.0 1
14 {} {0.845037055512 0.228452528908 0.942706144806} Si19 26 0.0 1
14 {} {0.099209682463 0.465320568444 0.693356743909} Si20 27 0.0 1
14 {} {0.0951494304699 0.229357770173 0.814790979693} Si21 28 0.0 1
8 {} {0.36259212214 0.588733870271 0.0472176348654} O5 29 0.0 1
1 {} {0.262300240421 0.59387571193 0.106345610525} H4 30 0.0 1
8 {} {0.126269321535 0.598750209641 0.752168338898} O6 31 0.0 1
1 {} {0.028538069821 0.622506643221 0.735814618135} H5 32 0.0 1
8 {} {0.333854446355 0.176911276558 0.0411029482892} O7 33 0.0 1
1 {} {0.93292517072 0.173353904047 0.101166596829} H6 34 0.0 1
8 {} {0.0840628304002 0.17853400538 0.714524781029} O8 35 0.0 1
1 {} {0.183450161378 0.174902622884 0.654587339479} H7 36 0.0 1
14 {} {0.348285112213 0.307022355729 0.062992510841} Si22 37 0.0 1
14 {} {0.348668500921 0.385465598593 0.444810601295} Si23 38 0.0 1
14 {} {0.598265790355 0.307030554481 0.193038849982} Si24 39 0.0 1
14 {} {0.598830167644 0.383289886302 0.317892658297} Si25 40 0.0 1
14 {} {0.353927999466 0.539939259991 0.43396982345} Si26 41 0.0 1
14 {} {0.606440105191 0.538213043135 0.308250495199} Si27 42 0.0 1
14 {} {0.350270551967 0.458142361203 0.0664138055056} Si28 43 0.0 1
14 {} {0.345059552848 0.229168201731 0.442063629401} Si29 44 0.0 1
14 {} {0.601191213587 0.458855238208 0.193688923645} Si30 45 0.0 1
14 {} {0.595098396642 0.228596046853 0.313959272873} Si31 46 0.0 1
8 {} {0.854325345233 0.593666046519 0.526739834423} O9 47 0.0 1
1 {} {0.93949271627 0.622481353651 0.518847237856} H8 48 0.0 1
8 {} {0.614331102933 0.589853170608 0.211360335545} O10 49 0.0 1
1 {} {0.51303295178 0.594014963111 0.152360996121} H9 50 0.0 1
8 {} {0.833870109956 0.178102819442 0.541454715524} O11 51 0.0 1
1 {} {0.433230472177 0.174403840748 0.601293757308} H10 52 0.0 1
8 {} {0.584014762108 0.176988467973 0.215901772548} O12 53 0.0 1
1 {} {0.682973617258 0.173401545703 0.155752711896} H11 54 0.0 1
14 {} {0.348592919326 0.307734537372 0.564070126707} Si32 55 0.0 1
14 {} {0.349219588021 0.38358938992 0.939350182811} Si33 56 0.0 1
14 {} {0.598494400843 0.307931332826 0.693564012866} Si34 57 0.0 1
14 {} {0.598967719447 0.385905896961 0.81217138823} Si35 58 0.0 1
14 {} {0.349447751746 0.536658185818 0.951845294128} Si36 59 0.0 1
14 {} {0.597328760698 0.539897728674 0.823778442174} Si37 60 0.0 1
14 {} {0.348888645542 0.463954701922 0.563140127393} Si38 61 0.0 1
14 {} {0.34504801394 0.228422138305 0.942789275129} Si39 62 0.0 1
14 {} {0.599301027505 0.464331932307 0.692417869525} Si40 63 0.0 1
14 {} {0.595018264284 0.229235918898 0.814721234406} Si41 64 0.0 1
8 {} {0.861576969157 0.589721629825 0.0448815736034} O13 65 0.0 1
1 {} {0.761704426736 0.594226436989 0.105011412069} H12 66 0.0 1
8 {} {0.595134803106 0.595060485469 0.743389298322} O14 67 0.0 1
14 {} {0.603133271057 0.659995758761 0.739374116202} Si42 68 0.0 1
8 {} {0.833927099772 0.176944138971 0.0410341359754} O15 69 0.0 1
1 {} {0.432858455657 0.173336816093 0.1012145304} H13 70 0.0 1
8 {} {0.583977104583 0.178328846483 0.714718380598} O16 71 0.0 1
1 {} {0.683304905061 0.174811819182 0.654685054804} H14 72 0.0 1
7 {} {0.468416979671 0.685388219676 0.629894561571} N 73 0.0 1
1 {} {0.435002756519 0.747077881439 0.6554877087} H16 74 0.0 1
9 {} {0.804720560982 0.674593207587 0.720325919132} F4 75 0.0 1
9 {} {0.361436541424 0.679211642744 0.385547923681} F5 76 0.0 1
9 {} {0.557676823066 0.680034016823 0.875397750045} F3 77 0.0 1
9 {} {0.13271050941 0.668460421089 0.547845645997} F1 78 0.0 1
9 {} {0.415791865349 0.783116177592 0.676626638263} F2 79 0.0 1
9 {} {0.591903051955 0.744473979359 0.514527469769} 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