./iterations/neb0_image01_iter24.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image01
@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
6 {} {0.202518068283 0.529206486168 0.305637870634} C1 1 1
14 {} {0.256429173985 0.492174024142 0.263811687475} Si1 2 1
14 {} {0.155819638419 0.537659407917 0.224654750808} Si2 3 1
8 {} {0.269018571725 0.525275302088 0.166002666343} O1 4 1
8 {} {0.296455173032 0.51236827808 0.334701424355} O2 5 1
6 {} {0.254470150834 0.398999474631 0.25684013883} C2 6 1
6 {} {0.124262590454 0.457972299477 0.206920091677} C3 7 1
8 {} {0.180311842032 0.563418085954 0.13032936528} O3 8 1
8 {} {0.120500446549 0.598797512062 0.251695361094} O4 9 1
14 {} {0.34791387707 0.541373818113 0.339878155865} Si3 10 1
7 {} {0.382677011148 0.478523058694 0.381580598143} N1 11 1
14 {} {0.437103300885 0.476926235957 0.340719906524} Si4 12 1
14 {} {0.362286947362 0.424290668315 0.46430422229} Si5 13 1
7 {} {0.333120469967 0.462057395193 0.549707102615} N2 14 1
7 {} {0.459100848763 0.5566378881 0.346942439399} N3 15 1
1 {} {0.19088885698 0.500586487812 0.3640912026} H1 16 1
1 {} {0.210366297009 0.580047668423 0.329771821408} H2 17 1
1 {} {0.243509574367 0.545438474456 0.135236425098} H3 18 1
1 {} {0.249313448711 0.37598716596 0.322665211362} H4 19 1
1 {} {0.286189807903 0.379954569589 0.230084164307} H5 20 1
1 {} {0.227690546617 0.381923607715 0.212147293663} H6 21 1
1 {} {0.0977479583867 0.464187300813 0.156863892851} H7 22 1
1 {} {0.108724200841 0.4402532166 0.269114172435} H8 23 1
1 {} {0.146660442414 0.418149369972 0.183310788953} H9 24 1
1 {} {0.16181587405 0.586612994301 0.0872014224511} H10 25 1
1 {} {0.0920933931179 0.586417643616 0.277693010876} H11 26 1
1 {} {0.364311011838 0.561410792757 0.250018808192} H12 27 1
1 {} {0.346763658039 0.600237837364 0.400945678392} H13 28 1
1 {} {0.461082848908 0.424452601095 0.393246961649} H14 29 1
1 {} {0.439187945541 0.459598876847 0.243926054542} H15 30 1
1 {} {0.330806888347 0.375142892348 0.424027762278} H16 31 1
1 {} {0.401747802096 0.390023914642 0.503588419889} H17 32 1
1 {} {0.301506759033 0.478540914956 0.538759149553} H18 33 1
1 {} {0.349105454065 0.492497357963 0.593698976401} H19 34 1
1 {} {0.481943682296 0.571586977093 0.300878111869} H20 35 1
1 {} {0.464951450956 0.578831667706 0.406823683638} H21 36 1
6 {} {0.657679243814 0.63668001118 0.507012553288} C4 37 1
14 {} {0.618197973619 0.572815951268 0.459150130363} Si6 38 1
14 {} {0.655314459681 0.723312306375 0.462115577641} Si7 39 1
8 {} {0.615964231318 0.581060845549 0.34948600918} O5 40 1
8 {} {0.637968305147 0.498084550369 0.48347997624} O6 41 1
6 {} {0.561071388186 0.578919358638 0.508228465351} C5 42 1
6 {} {0.60773543789 0.773773911457 0.506879224767} C6 43 1
8 {} {0.651186539931 0.712481452411 0.351631652628} O7 44 1
8 {} {0.702894462269 0.764765741114 0.477778810704} O8 45 1
14 {} {0.648537085808 0.42021680225 0.455554587434} Si8 46 1
7 {} {0.603172308941 0.368030579095 0.473620670203} N4 47 1
14 {} {0.583600808196 0.318826248583 0.385110185245} Si9 48 1
14 {} {0.578502013905 0.364642723349 0.580107273648} Si10 49 1
7 {} {0.61367789765 0.383419378185 0.667085276679} N5 50 1
7 {} {0.618626725184 0.256119957728 0.347795940679} N6 51 1
1 {} {0.653578199419 0.638204702103 0.580102670016} H22 52 1
1 {} {0.691754373164 0.61794444779 0.494539342672} H23 53 1
1 {} {0.6282209658 0.623433737734 0.327610674502} H24 54 1
1 {} {0.561184165199 0.569008072564 0.580385331894} H25 55 1
1 {} {0.538990150089 0.5419752889 0.476446072961} H26 56 1
1 {} {0.546619908617 0.628867179374 0.497340702391} H27 57 1
1 {} {0.606980979298 0.824193971552 0.477489942298} H28 58 1
1 {} {0.609803894464 0.779282387519 0.579824149288} H29 59 1
1 {} {0.575666167037 0.749612227251 0.491722610688} H30 60 1
1 {} {0.659095727914 0.749942692782 0.313697384136} H31 61 1
1 {} {0.703277989624 0.799731487456 0.522486237893} H32 62 1
1 {} {0.660047228025 0.415126957062 0.358796711495} H33 63 1
1 {} {0.687709349921 0.399775864444 0.510355376982} H34 64 1
1 {} {0.541822721396 0.286827608571 0.417960203673} H35 65 1
1 {} {0.5754444311 0.36164566925 0.305510862582} H36 66 1
1 {} {0.541269337684 0.413988109935 0.586321836927} H37 67 1
1 {} {0.561330777731 0.295190900851 0.591776040652} H38 68 1
1 {} {0.620267478708 0.432033903484 0.681936459172} H39 69 1
1 {} {0.640719319705 0.354370220847 0.680188278644} H40 70 1
1 {} {0.643217117813 0.267158084837 0.303489554546} H41 71 1
1 {} {0.628152682706 0.218277369721 0.388972557786} H42 72 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}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end