./iterations/neb0_image03_iter4.sci output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (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 WyckoffPosition int -1 @end @data 14 {} {0.306643133612 0.762059629572 0.54004265829} Si1 1 1 7 {} {0.372407113563 0.599868081559 0.524279806321} N 2 1 14 {} {0.296653080365 0.395354893605 0.537902284021} Si2 3 1 9 {} {0.31478012518 0.843734019492 0.404678221775} F1 4 1 9 {} {0.38444668892 0.84193398358 0.652373553879} F2 5 1 9 {} {0.155641545668 0.742281184736 0.582968674558} F3 6 1 9 {} {0.164344762392 0.438991251516 0.613774045449} F4 7 1 9 {} {0.347975121451 0.276543932252 0.636355231118} F5 8 1 9 {} {0.50435949373 0.619758437925 0.475290119082} F7 9 1 9 {} {0.269831622903 0.33402814988 0.399194637643} F8 10 1 9 {} {0.499214572092 0.387834972382 0.390430208605} F9 11 1 9 {} {0.608106472769 0.330363253352 0.489981299278} F10 12 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} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 1 0 0 0 11 10 0 0 3 0 0 0 4 0 0 0 5 0 0 0 6 2 0 0 8 1 0 0 7 2 0 0 9 2 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 0 1 {0 0 0} 0 1 11 10 {0 0 0} 0 2 0 3 {0 0 0} 0 3 0 4 {0 0 0} 0 4 5 0 {0 0 0} 0 5 6 2 {0 0 0} 0 6 8 1 {0 0 0} 0 7 7 2 {0 0 0} 0 8 9 2 {0 0 0} 0 @end @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