iterations/neb0_image09_iter61.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849703055863 0.307869817558 0.0626455232562} Si1 1 0.0 1
14 {} {0.850189831261 0.385214348146 0.444520616781} Si2 2 0.0 1
14 {} {0.0996353568031 0.307591298776 0.19276766106} Si3 3 0.0 1
14 {} {0.100072783746 0.383585447107 0.318197274615} Si4 4 0.0 1
14 {} {0.861542771382 0.54243116788 0.439338552501} Si5 5 0.0 1
14 {} {0.104629235393 0.53795849947 0.304720320627} Si6 6 0.0 1
14 {} {0.849460828914 0.458855565506 0.065735515631} Si7 7 0.0 1
14 {} {0.845900553857 0.229901301008 0.442320921118} Si8 8 0.0 1
14 {} {0.100091120686 0.458713250942 0.193136867236} Si9 9 0.0 1
14 {} {0.0956833607199 0.2291363996 0.313700848486} Si10 10 0.0 1
8 {} {0.340412150084 0.592158118606 0.524936245142} O1 11 0.0 1
14 {} {0.353839355291 0.659349968301 0.517055857055} Si11 12 0.0 1
8 {} {0.112823371818 0.58960804021 0.208319205023} O2 13 0.0 1
1 {} {0.0121158767785 0.594179010398 0.149032924226} H1 14 0.0 1
8 {} {0.334888810952 0.178339494246 0.540493111495} O3 15 0.0 1
1 {} {0.933796350151 0.175229766224 0.601035200418} H2 16 0.0 1
8 {} {0.0846258784912 0.177410496326 0.21592932584} O4 17 0.0 1
1 {} {0.183616359635 0.173837839777 0.155819164216} H3 18 0.0 1
14 {} {0.850100074651 0.308124356389 0.565186777176} Si12 19 0.0 1
14 {} {0.850122046703 0.384427665678 0.938390319691} Si13 20 0.0 1
14 {} {0.100112562042 0.309575680005 0.694487703995} Si14 21 0.0 1
14 {} {0.100831324694 0.388291301314 0.812270270677} Si15 22 0.0 1
14 {} {0.851851512186 0.537756174893 0.951253993692} Si16 23 0.0 1
14 {} {0.103369862331 0.543601823233 0.820899554094} Si17 24 0.0 1
14 {} {0.851185588642 0.464305205096 0.560817378146} Si18 25 0.0 1
14 {} {0.84605088882 0.229218391472 0.94260469391} Si19 26 0.0 1
14 {} {0.10141358161 0.466970987712 0.690681658562} Si20 27 0.0 1
14 {} {0.0963178585929 0.230444109507 0.814908604443} Si21 28 0.0 1
8 {} {0.363974052852 0.589205227243 0.0471030200591} O5 29 0.0 1
1 {} {0.263444398458 0.594231222097 0.106764315999} H4 30 0.0 1
8 {} {0.110908090458 0.604402493227 0.779438171227} O6 31 0.0 1
1 {} {0.113778628678 0.625600385414 0.700425101152} H5 32 0.0 1
8 {} {0.334863810451 0.17770240589 0.0410980076428} O7 33 0.0 1
1 {} {0.933896453764 0.174004418427 0.100950527047} H6 34 0.0 1
8 {} {0.0849624166137 0.179878169342 0.713938938051} O8 35 0.0 1
1 {} {0.184512727836 0.175999393165 0.654237118552} H7 36 0.0 1
14 {} {0.349491180213 0.307857865876 0.0626906569572} Si22 37 0.0 1
14 {} {0.350022616556 0.38550287108 0.444472972164} Si23 38 0.0 1
14 {} {0.599529069836 0.308038168749 0.192679701728} Si24 39 0.0 1
14 {} {0.600158178185 0.383998613412 0.318532442913} Si25 40 0.0 1
14 {} {0.353942113043 0.541308829154 0.435058419909} Si26 41 0.0 1
14 {} {0.609666278953 0.54111853173 0.310137758494} Si27 42 0.0 1
14 {} {0.353222561986 0.458691899641 0.0683838209101} Si28 43 0.0 1
14 {} {0.345586391523 0.229869819978 0.4421545096} Si29 44 0.0 1
14 {} {0.603286864057 0.460486337206 0.197568921813} Si30 45 0.0 1
14 {} {0.59578156675 0.229548123204 0.313884666158} Si31 46 0.0 1
8 {} {0.875510246583 0.590629761202 0.538978980816} O9 47 0.0 1
1 {} {0.947547525587 0.622707965145 0.529020921683} H8 48 0.0 1
8 {} {0.617420618796 0.591183932647 0.209410148688} O10 49 0.0 1
1 {} {0.514558101243 0.595680009784 0.152031703881} H9 50 0.0 1
8 {} {0.834671848284 0.178421491196 0.540792246396} O11 51 0.0 1
1 {} {0.434023109456 0.174782858158 0.600552694994} H10 52 0.0 1
8 {} {0.585009528743 0.177908929771 0.215836669644} O12 53 0.0 1
1 {} {0.68400490034 0.17432336623 0.15571331226} H11 54 0.0 1
14 {} {0.349199628372 0.308269977728 0.564384679364} Si32 55 0.0 1
14 {} {0.350575581382 0.384612146783 0.939520121136} Si33 56 0.0 1
14 {} {0.59921870159 0.308704653835 0.693536791758} Si34 57 0.0 1
14 {} {0.599883719691 0.386860776915 0.812241638403} Si35 58 0.0 1
14 {} {0.3535636967 0.536962537709 0.953670089627} Si36 59 0.0 1
14 {} {0.600272314478 0.541588639533 0.819327687431} Si37 60 0.0 1
14 {} {0.351341444491 0.464292119829 0.560588188593} Si38 61 0.0 1
14 {} {0.346230782168 0.229207024686 0.942775080546} Si39 62 0.0 1
14 {} {0.600830777159 0.465143293875 0.691072391256} Si40 63 0.0 1
14 {} {0.595991314498 0.229942299725 0.814593121428} Si41 64 0.0 1
8 {} {0.861157067102 0.590068637665 0.0446949566528} O13 65 0.0 1
1 {} {0.761685568673 0.594772999162 0.105869241193} H12 66 0.0 1
8 {} {0.592076639535 0.597230764621 0.744840879312} O14 67 0.0 1
14 {} {0.587319524958 0.663048071 0.746269480941} Si42 68 0.0 1
8 {} {0.834878308553 0.177690320987 0.0408907706663} O15 69 0.0 1
1 {} {0.433870852227 0.174156852736 0.101213018385} H13 70 0.0 1
8 {} {0.584891169348 0.179101221232 0.714380570153} O16 71 0.0 1
1 {} {0.684189701039 0.175500625403 0.654368585226} H14 72 0.0 1
7 {} {0.43987644117 0.688781220544 0.647566298955} N 73 0.0 1
1 {} {0.43383917634 0.754296084221 0.656188934601} H16 74 0.0 1
9 {} {0.782621518756 0.681575753849 0.717881972058} F4 75 0.0 1
9 {} {0.265484164711 0.683788434024 0.393644795975} F5 76 0.0 1
9 {} {0.547643995959 0.678643108166 0.886804938643} F3 77 0.0 1
9 {} {0.140052600091 0.660898620935 0.584478171955} F1 78 0.0 1
9 {} {0.43712430303 0.792299845274 0.659013782227} F2 79 0.0 1
9 {} {0.554068035377 0.659829650124 0.451373376395} 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
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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
@data
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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