iterations/neb0_image03_iter65.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848450342516 0.307212192759 0.063048139419} Si1 1 0.0 1
14 {} {0.84884553118 0.385245527046 0.444861496921} Si2 2 0.0 1
14 {} {0.0984276484812 0.307088661052 0.193121787943} Si3 3 0.0 1
14 {} {0.0985987551822 0.383319286495 0.31807154093} Si4 4 0.0 1
14 {} {0.856005011791 0.540994666206 0.436771838242} Si5 5 0.0 1
14 {} {0.103441411056 0.537498796031 0.307537411137} Si6 6 0.0 1
14 {} {0.850427637759 0.458889502182 0.0646362366724} Si7 7 0.0 1
14 {} {0.845186400976 0.229347959451 0.442141382248} Si8 8 0.0 1
14 {} {0.099542469513 0.458466009941 0.193094089595} Si9 9 0.0 1
14 {} {0.0950771937977 0.228601634753 0.314020366423} Si10 10 0.0 1
8 {} {0.35416044819 0.592982407063 0.522356910049} O1 11 0.0 1
14 {} {0.33218029365 0.657303740478 0.528553265831} Si11 12 0.0 1
8 {} {0.111028468325 0.589751632084 0.211837301225} O2 13 0.0 1
1 {} {0.0113162401005 0.593373456629 0.151313668868} H1 14 0.0 1
8 {} {0.334194847286 0.177981212821 0.541115142757} O3 15 0.0 1
1 {} {0.933243562265 0.174774530529 0.601522613591} H2 16 0.0 1
8 {} {0.0839015133777 0.176896387103 0.216044211296} O4 17 0.0 1
1 {} {0.182823827395 0.173353280569 0.1558520685} H3 18 0.0 1
14 {} {0.848924385804 0.3077200664 0.564623266368} Si12 19 0.0 1
14 {} {0.849405231074 0.38386447427 0.939057851705} Si13 20 0.0 1
14 {} {0.0990232392967 0.308329372312 0.693841102644} Si14 21 0.0 1
14 {} {0.0994446646276 0.3865535276 0.812276524881} Si15 22 0.0 1
14 {} {0.850791075031 0.537758291701 0.949037631247} Si16 23 0.0 1
14 {} {0.101904212821 0.541595046887 0.82454651125} Si17 24 0.0 1
14 {} {0.850066639294 0.463975824631 0.562828334242} Si18 25 0.0 1
14 {} {0.845143658032 0.228526489703 0.942592308185} Si19 26 0.0 1
14 {} {0.0991095668774 0.465331651178 0.69338360155} Si20 27 0.0 1
14 {} {0.0952642647913 0.229463166101 0.814800964892} Si21 28 0.0 1
8 {} {0.362905333594 0.588780082822 0.0473984796055} O5 29 0.0 1
1 {} {0.262338311703 0.593823384616 0.106373283975} H4 30 0.0 1
8 {} {0.126001355967 0.598854248938 0.753747057963} O6 31 0.0 1
1 {} {0.0281267873264 0.62227251004 0.735563460648} H5 32 0.0 1
8 {} {0.33403596806 0.176905133782 0.0410368386768} O7 33 0.0 1
1 {} {0.933002391643 0.173446864905 0.10117483354} H6 34 0.0 1
8 {} {0.0842419380652 0.178576184543 0.714556140573} O8 35 0.0 1
1 {} {0.18356866528 0.175031317379 0.654532111434} H7 36 0.0 1
14 {} {0.348327281343 0.307067741688 0.0630386075616} Si22 37 0.0 1
14 {} {0.348828046181 0.385385597306 0.444533628912} Si23 38 0.0 1
14 {} {0.59831720653 0.307191321794 0.193127866673} Si24 39 0.0 1
14 {} {0.599084520697 0.383551666365 0.317894837029} Si25 40 0.0 1
14 {} {0.354041943531 0.540065756267 0.434395705224} Si26 41 0.0 1
14 {} {0.606360595738 0.53836307096 0.308770313354} Si27 42 0.0 1
14 {} {0.350548804842 0.458065238193 0.0670524234629} Si28 43 0.0 1
14 {} {0.345134446339 0.229280878486 0.442011055414} Si29 44 0.0 1
14 {} {0.601726304477 0.459014583045 0.193603425258} Si30 45 0.0 1
14 {} {0.595143716893 0.228672103222 0.314051097747} Si31 46 0.0 1
8 {} {0.853762721032 0.593527416892 0.527186728735} O9 47 0.0 1
1 {} {0.939155562528 0.622197274238 0.518748295517} H8 48 0.0 1
8 {} {0.614377559291 0.590125766144 0.211911084097} O10 49 0.0 1
1 {} {0.513145504935 0.594009195802 0.152645670849} H9 50 0.0 1
8 {} {0.834029962169 0.178088637515 0.54134680922} O11 51 0.0 1
1 {} {0.433357920563 0.174516696107 0.601260278658} H10 52 0.0 1
8 {} {0.58419223987 0.176998787236 0.215978027867} O12 53 0.0 1
1 {} {0.683088207756 0.173513916248 0.155726334112} H11 54 0.0 1
14 {} {0.348638733292 0.307774276321 0.564210665585} Si32 55 0.0 1
14 {} {0.349242844996 0.383686749509 0.939396454514} Si33 56 0.0 1
14 {} {0.5985877676 0.307915268367 0.69346654577} Si34 57 0.0 1
14 {} {0.599191264864 0.385806552928 0.812407077663} Si35 58 0.0 1
14 {} {0.350381570482 0.5365492623 0.952114028306} Si36 59 0.0 1
14 {} {0.598266694848 0.539530611031 0.824270146417} Si37 60 0.0 1
14 {} {0.348951874475 0.463854915853 0.563224113779} Si38 61 0.0 1
14 {} {0.345134819412 0.228467797461 0.942685204509} Si39 62 0.0 1
14 {} {0.599466964095 0.464119013883 0.692539305153} Si40 63 0.0 1
14 {} {0.595073258609 0.229274580666 0.814757999417} Si41 64 0.0 1
8 {} {0.861765437906 0.589938973494 0.0448275733514} O13 65 0.0 1
1 {} {0.761625409279 0.594220419673 0.104837239233} H12 66 0.0 1
8 {} {0.593912456657 0.594347498454 0.74351631889} O14 67 0.0 1
14 {} {0.597091907942 0.658949313912 0.743201461453} Si42 68 0.0 1
8 {} {0.834086507141 0.176953893057 0.040943445179} O15 69 0.0 1
1 {} {0.432965567477 0.173443210478 0.101260323436} H13 70 0.0 1
8 {} {0.584155704971 0.178305245468 0.714759366212} O16 71 0.0 1
1 {} {0.683429072992 0.17491284117 0.654632872078} H14 72 0.0 1
7 {} {0.449709404852 0.683638752441 0.643736783124} N 73 0.0 1
1 {} {0.439230979969 0.725985296274 0.650071421532} H16 74 0.0 1
9 {} {0.797741203105 0.674863481521 0.718635784693} F4 75 0.0 1
9 {} {0.365105746482 0.679826544512 0.392949073205} F5 76 0.0 1
9 {} {0.560134768785 0.679518925113 0.880142848166} F3 77 0.0 1
9 {} {0.124973438288 0.66787159649 0.54690006315} F1 78 0.0 1
9 {} {0.453906967414 0.785736939088 0.640189556561} F2 79 0.0 1
9 {} {0.58050037985 0.765418186512 0.514023734872} 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
@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