iterations/neb0_image08_iter42.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_image08
@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 {} {0.23380402331 0.523660526225 0.356471709484} C1 1 1
14 {} {0.286028344834 0.485512514209 0.31471560159} Si1 2 1
14 {} {0.188384167023 0.531995031101 0.275951541852} Si2 3 1
8 {} {0.299468116745 0.512610198951 0.214138578576} O1 4 1
8 {} {0.319868131273 0.515962888641 0.391565364137} O2 5 1
6 {} {0.286647957101 0.392165962613 0.31031478475} C2 6 1
6 {} {0.15662194578 0.452454013794 0.258467861888} C3 7 1
8 {} {0.213129920576 0.562524004632 0.184541875812} O3 8 1
8 {} {0.152740429721 0.589895276553 0.307870020589} O4 9 1
14 {} {0.37349653889 0.535700628977 0.384273929455} Si3 10 1
7 {} {0.392159880969 0.453175539478 0.420481524262} N1 11 1
14 {} {0.420584469755 0.438605427616 0.286309298815} Si4 12 1
14 {} {0.388654284668 0.413039669938 0.521808822119} Si5 13 1
7 {} {0.362124538992 0.454037339455 0.61072188057} N2 14 1
7 {} {0.340001320888 0.589976785679 0.146118144329} N3 15 1
1 {} {0.223160407988 0.494933045599 0.415479430495} H1 16 1
1 {} {0.24399198368 0.574136567011 0.379815200755} H2 17 1
1 {} {0.275877840214 0.539636333154 0.184539507617} H3 18 1
1 {} {0.280981844825 0.368023377845 0.374719791043} H4 19 1
1 {} {0.318044458952 0.372061352424 0.284024276413} H5 20 1
1 {} {0.259902650225 0.376476406282 0.265247712065} H6 21 1
1 {} {0.130106899075 0.459761534036 0.208866315704} H7 22 1
1 {} {0.140719103401 0.436209736009 0.321366840342} H8 23 1
1 {} {0.178018815793 0.411133849466 0.235853296555} H9 24 1
1 {} {0.192537080165 0.581818039099 0.139604315647} H10 25 1
1 {} {0.123851831732 0.576349586644 0.332517178932} H11 26 1
1 {} {0.386721048035 0.552850318979 0.296627090614} H12 27 1
1 {} {0.381140630507 0.59278148215 0.453241409208} H13 28 1
1 {} {0.490211571509 0.475954932526 0.396629077671} H14 29 1
1 {} {0.452919076925 0.3719068584 0.228573285304} H15 30 1
1 {} {0.357975904441 0.357225586886 0.485617189655} H16 31 1
1 {} {0.433707995792 0.384321678459 0.553594018908} H17 32 1
1 {} {0.3330175092 0.474047114762 0.593488804169} H18 33 1
1 {} {0.37853242264 0.487833621691 0.647677653238} H19 34 1
1 {} {0.445042265633 0.545329788135 0.291908778941} H20 35 1
1 {} {0.267370427705 0.616286554682 0.206785241146} H21 36 1
6 {} {0.671343223213 0.656217334288 0.456278184759} C4 37 1
14 {} {0.639051611736 0.597586678679 0.45714383026} Si6 38 1
14 {} {0.632649205059 0.736417460717 0.40572464995} Si7 39 1
8 {} {0.565707674637 0.598796312275 0.363660731484} O5 40 1
8 {} {0.627575432481 0.502481328142 0.429233872109} O6 41 1
6 {} {0.62189146107 0.608410934668 0.628283048978} C5 42 1
6 {} {0.577345128501 0.77724842857 0.453177508313} C6 43 1
8 {} {0.623525540386 0.718329758903 0.297283868913} O7 44 1
8 {} {0.675845418806 0.790026354756 0.417107086926} O8 45 1
14 {} {0.620501427609 0.421772595579 0.407578221934} Si8 46 1
7 {} {0.570825577262 0.372747977732 0.418696850801} N4 47 1
14 {} {0.552205828659 0.324268391803 0.337147793812} Si9 48 1
14 {} {0.548716877659 0.368330066759 0.53618042496} Si10 49 1
7 {} {0.585430393027 0.386707515526 0.610005999233} N5 50 1
7 {} {0.584676630419 0.258117070277 0.290349141591} N6 51 1
1 {} {0.636949991824 0.646744396189 0.519541853281} H22 52 1
1 {} {0.708528812524 0.655312769556 0.458308805022} H23 53 1
1 {} {0.582609699193 0.619444156725 0.287525850899} H24 54 1
1 {} {0.608858443825 0.639847472893 0.712608656606} H25 55 1
1 {} {0.690160206938 0.475625457423 0.636907082337} H26 56 1
1 {} {0.554217819621 0.586616976921 0.514439721162} H27 57 1
1 {} {0.575437788046 0.82851235517 0.423340667685} H28 58 1
1 {} {0.578198715923 0.785343167012 0.526204188062} H29 59 1
1 {} {0.544020264546 0.75581808947 0.438365301803} H30 60 1
1 {} {0.625867472808 0.755257116191 0.255284722873} H31 61 1
1 {} {0.672810743766 0.814703549273 0.472713560629} H32 62 1
1 {} {0.627874758398 0.418488126372 0.303849904647} H33 63 1
1 {} {0.659045873122 0.401135722788 0.460711415416} H34 64 1
1 {} {0.509808158136 0.292062911304 0.367619336657} H35 65 1
1 {} {0.542793857779 0.36804045586 0.256727094993} H36 66 1
1 {} {0.513489126612 0.419584565318 0.560719455992} H37 67 1
1 {} {0.528910979547 0.297569435592 0.54104294611} H38 68 1
1 {} {0.587208221306 0.435303754655 0.632379917249} H39 69 1
1 {} {0.612843335674 0.359495838626 0.633835776346} H40 70 1
1 {} {0.609232168291 0.272708024258 0.249491138293} H41 71 1
1 {} {0.593974131371 0.221836798358 0.330412009548} 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}}}
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@data
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Atom2 reference AsymmetricAtom
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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