iterations/neb0_image02_iter72.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848342544545 0.307065279492 0.0632900425714} Si1 1 0.0 1
14 {} {0.84836998544 0.385186592277 0.444828442771} Si2 2 0.0 1
14 {} {0.0982166709459 0.306960217073 0.193162021988} Si3 3 0.0 1
14 {} {0.0980889078488 0.383126731416 0.318179327353} Si4 4 0.0 1
14 {} {0.854705651457 0.540787269825 0.435765485519} Si5 5 0.0 1
14 {} {0.103023235092 0.537156490623 0.308005422974} Si6 6 0.0 1
14 {} {0.850569288403 0.458421528508 0.0647687647761} Si7 7 0.0 1
14 {} {0.844864143144 0.229166765354 0.442093922425} Si8 8 0.0 1
14 {} {0.0993906520176 0.458181340477 0.193081576235} Si9 9 0.0 1
14 {} {0.0947817143517 0.228461298448 0.314172691796} Si10 10 0.0 1
8 {} {0.356466762076 0.592399635883 0.519861701521} O1 11 0.0 1
14 {} {0.335840418601 0.656197892248 0.525390578532} Si11 12 0.0 1
8 {} {0.11107785705 0.589638364589 0.212470174116} O2 13 0.0 1
1 {} {0.0114168764793 0.593359702697 0.152057683584} H1 14 0.0 1
8 {} {0.334017934826 0.177830342833 0.541354376178} O3 15 0.0 1
1 {} {0.933173759109 0.174699786119 0.601736040632} H2 16 0.0 1
8 {} {0.0838157491509 0.176770123349 0.216046921508} O4 17 0.0 1
1 {} {0.182763023322 0.173306644247 0.155833991152} H3 18 0.0 1
14 {} {0.848682466981 0.307610312538 0.564524788662} Si12 19 0.0 1
14 {} {0.849416786336 0.383524033469 0.938956045306} Si13 20 0.0 1
14 {} {0.0987426289122 0.307956334752 0.693459218973} Si14 21 0.0 1
14 {} {0.0992514017043 0.385965422671 0.812213599245} Si15 22 0.0 1
14 {} {0.851183815085 0.537237137628 0.949263110356} Si16 23 0.0 1
14 {} {0.100959430972 0.541131964883 0.824008380541} Si17 24 0.0 1
14 {} {0.849962686923 0.463929059934 0.562943446827} Si18 25 0.0 1
14 {} {0.844913652115 0.228433456668 0.942619733093} Si19 26 0.0 1
14 {} {0.0987629729157 0.464771903373 0.69336704316} Si20 27 0.0 1
14 {} {0.0949973885209 0.229258673682 0.814918952521} Si21 28 0.0 1
8 {} {0.362140785029 0.588727413503 0.0468573372362} O5 29 0.0 1
1 {} {0.261977412055 0.593527385 0.106276586826} H4 30 0.0 1
8 {} {0.119125909752 0.5979391892 0.749059784409} O6 31 0.0 1
1 {} {0.0201519951708 0.621798667171 0.738932108575} H5 32 0.0 1
8 {} {0.333913674781 0.176728746652 0.0410549080152} O7 33 0.0 1
1 {} {0.932875781097 0.17338867811 0.101242286679} H6 34 0.0 1
8 {} {0.0840812592624 0.17829814751 0.714756612251} O8 35 0.0 1
1 {} {0.183422674583 0.174865526561 0.654686897198} H7 36 0.0 1
14 {} {0.348205144154 0.306926532253 0.0633050943086} Si22 37 0.0 1
14 {} {0.34864287083 0.38493013902 0.444187300637} Si23 38 0.0 1
14 {} {0.598268200658 0.307022571128 0.193091528042} Si24 39 0.0 1
14 {} {0.598965617781 0.383312344632 0.317745917343} Si25 40 0.0 1
14 {} {0.354422961775 0.538801385473 0.432893875497} Si26 41 0.0 1
14 {} {0.605981974819 0.537575214144 0.308156182286} Si27 42 0.0 1
14 {} {0.349835711734 0.457899733185 0.066744400237} Si28 43 0.0 1
14 {} {0.344893263279 0.229071111976 0.441992792404} Si29 44 0.0 1
14 {} {0.601372767271 0.458525417942 0.192735042647} Si30 45 0.0 1
14 {} {0.594871930373 0.228502352762 0.314126825849} Si31 46 0.0 1
8 {} {0.847999050226 0.594559694503 0.522578944916} O9 47 0.0 1
1 {} {0.940277212852 0.621445227443 0.518085596512} H8 48 0.0 1
8 {} {0.613986039175 0.58960851856 0.211705955909} O10 49 0.0 1
1 {} {0.512868107824 0.593476298046 0.152493934811} H9 50 0.0 1
8 {} {0.833914751948 0.177961086039 0.541554097414} O11 51 0.0 1
1 {} {0.433249690693 0.174523156169 0.601521982768} H10 52 0.0 1
8 {} {0.583990091605 0.176793641748 0.216030530858} O12 53 0.0 1
1 {} {0.682893197583 0.173379901363 0.155766576142} H11 54 0.0 1
14 {} {0.348532927182 0.307465880944 0.564321915521} Si32 55 0.0 1
14 {} {0.348865810756 0.383429390139 0.939354147996} Si33 56 0.0 1
14 {} {0.598526795919 0.307627164217 0.69329087364} Si34 57 0.0 1
14 {} {0.59911336239 0.385367617728 0.81265272129} Si35 58 0.0 1
14 {} {0.34940528114 0.536406117089 0.951461755484} Si36 59 0.0 1
14 {} {0.59832468194 0.538508356041 0.825384904188} Si37 60 0.0 1
14 {} {0.348859338638 0.463281895549 0.563595764109} Si38 61 0.0 1
14 {} {0.344854382612 0.228343906306 0.942742012572} Si39 62 0.0 1
14 {} {0.599677046386 0.463573030138 0.692485408928} Si40 63 0.0 1
14 {} {0.594813255666 0.229099776634 0.814947324244} Si41 64 0.0 1
8 {} {0.861633219891 0.589791183436 0.0443979760432} O13 65 0.0 1
1 {} {0.76164589201 0.593814586037 0.104629461929} H12 66 0.0 1
8 {} {0.592773575119 0.593564216479 0.744241419058} O14 67 0.0 1
14 {} {0.599501838617 0.657632509422 0.743597911366} Si42 68 0.0 1
8 {} {0.833983883476 0.176822168271 0.0409596250671} O15 69 0.0 1
1 {} {0.432857423594 0.173342953426 0.101308563347} H13 70 0.0 1
8 {} {0.583965994616 0.178116438661 0.714878291528} O16 71 0.0 1
1 {} {0.683297977572 0.17482056188 0.654755895568} H14 72 0.0 1
7 {} {0.458170106336 0.682683483926 0.6390042969} N 73 0.0 1
1 {} {0.450911777957 0.723742911596 0.642542835932} H16 74 0.0 1
9 {} {0.800189408706 0.673674991348 0.719712549956} F4 75 0.0 1
9 {} {0.378423075053 0.680328172732 0.392847013172} F5 76 0.0 1
9 {} {0.560210215765 0.679740428031 0.878798995761} F3 77 0.0 1
9 {} {0.129194208851 0.668212419178 0.541674373643} F1 78 0.0 1
9 {} {0.444130114056 0.792283195044 0.65084100731} F2 79 0.0 1
9 {} {0.576054522623 0.784638567767 0.533867727363} 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
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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