iterations/neb0_image06_iter17.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_image06
@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 {} {0.215593201808 0.526793604172 0.326796313917} C1 1 1
14 {} {0.269530794022 0.489817133634 0.285076658174} Si1 2 1
14 {} {0.168904395695 0.535214187849 0.245811013413} Si2 3 1
8 {} {0.282085458492 0.522773848097 0.187173975721} O1 4 1
8 {} {0.309515362822 0.51018690265 0.355893146585} O2 5 1
6 {} {0.267579149181 0.396629648823 0.27804612829} C2 6 1
6 {} {0.137337281041 0.455532341795 0.228081043723} C3 7 1
8 {} {0.193422451725 0.561220903279 0.151633711872} O3 8 1
8 {} {0.133548227927 0.596257255257 0.272858873819} O4 9 1
14 {} {0.360987618029 0.539078948304 0.361069183978} Si3 10 1
7 {} {0.395423595235 0.475961489727 0.402953871862} N1 11 1
14 {} {0.449302495358 0.473840401251 0.360527922182} Si4 12 1
14 {} {0.37527557269 0.421870061826 0.485793987465} Si5 13 1
7 {} {0.346173353858 0.459669607044 0.57104145203} N2 14 1
7 {} {0.469256475111 0.554792260449 0.363691792733} N3 15 1
1 {} {0.203988383053 0.498177829301 0.385272624393} H1 16 1
1 {} {0.223456057162 0.577622618603 0.350966663137} H2 17 1
1 {} {0.256604786341 0.543013595392 0.156441307496} H3 18 1
1 {} {0.262409939591 0.373602037692 0.343842431019} H4 19 1
1 {} {0.299284866662 0.377549490951 0.251296658663} H5 20 1
1 {} {0.240793619101 0.379534789877 0.233368031193} H6 21 1
1 {} {0.110824937815 0.461776119017 0.178032897863} H7 22 1
1 {} {0.121811987745 0.437831774198 0.290304477237} H8 23 1
1 {} {0.15975464294 0.415738175113 0.204490077774} H9 24 1
1 {} {0.174890253079 0.584209834436 0.108393625281} H10 25 1
1 {} {0.105153961504 0.583993339284 0.298910129308} H11 26 1
1 {} {0.377350355765 0.55899014593 0.271307599573} H12 27 1
1 {} {0.359875318448 0.597820307569 0.422154637304} H13 28 1
1 {} {0.474172330065 0.422737190987 0.414086804112} H14 29 1
1 {} {0.452253647215 0.456598179185 0.264309840825} H15 30 1
1 {} {0.343902562889 0.372771632919 0.445277773254} H16 31 1
1 {} {0.414827553916 0.387658597029 0.524716753382} H17 32 1
1 {} {0.314579757103 0.47619179087 0.559952289578} H18 33 1
1 {} {0.362193915771 0.490114044557 0.614920961781} H19 34 1
1 {} {0.494508836941 0.568805145933 0.321922833146} H20 35 1
1 {} {0.474908491935 0.576687591959 0.423814989231} H21 36 1
6 {} {0.644905466284 0.639199168257 0.485761483964} C4 37 1
14 {} {0.605888818371 0.575475550238 0.438444899206} Si6 38 1
14 {} {0.642258593919 0.725682743862 0.440905485323} Si7 39 1
8 {} {0.602476168243 0.583611047703 0.32872243212} O5 40 1
8 {} {0.624936483116 0.500430527925 0.462148408124} O6 41 1
6 {} {0.549862693107 0.582158958396 0.490054521136} C5 42 1
6 {} {0.594667577712 0.77614737336 0.485669543424} C6 43 1
8 {} {0.638065936856 0.714835296962 0.330417229219} O7 44 1
8 {} {0.689800813753 0.767093398582 0.456657519456} O8 45 1
14 {} {0.635444758274 0.422514227282 0.434349871309} Si8 46 1
7 {} {0.590106307913 0.370344466125 0.452370744971} N4 47 1
14 {} {0.570606305426 0.321110575247 0.36395212557} Si9 48 1
14 {} {0.565342239344 0.367084202378 0.558900416316} Si10 49 1
7 {} {0.600700081949 0.385844132948 0.645518095736} N5 50 1
7 {} {0.60552120262 0.258379990147 0.326442707352} N6 51 1
1 {} {0.640475429738 0.640548654047 0.558767183526} H22 52 1
1 {} {0.678872631452 0.620424947539 0.473382205642} H23 53 1
1 {} {0.615072242048 0.625726618525 0.306533135111} H24 54 1
1 {} {0.548923108749 0.571898614328 0.561855380623} H25 55 1
1 {} {0.529561913032 0.543390991989 0.458358054415} H26 56 1
1 {} {0.534160965724 0.630946035431 0.476842225267} H27 57 1
1 {} {0.593891423384 0.826582534448 0.456273264314} H28 58 1
1 {} {0.596711691787 0.781674351087 0.558629894246} H29 59 1
1 {} {0.562581462374 0.752036366974 0.47052460664} H30 60 1
1 {} {0.645976578335 0.752314691513 0.292500496348} H31 61 1
1 {} {0.690199547363 0.802129992545 0.501275142266} H32 62 1
1 {} {0.646948818196 0.417574560411 0.337539906952} H33 63 1
1 {} {0.674621018406 0.402302462996 0.489132476068} H34 64 1
1 {} {0.528817441588 0.289253974795 0.396820174115} H35 65 1
1 {} {0.562382235611 0.364030953183 0.284504823594} H36 66 1
1 {} {0.528177138195 0.416558399043 0.565562246273} H37 67 1
1 {} {0.548209899841 0.297583842576 0.570754235252} H38 68 1
1 {} {0.607162620134 0.434333219845 0.660882009369} H39 69 1
1 {} {0.627632257928 0.356780321955 0.659063226496} H40 70 1
1 {} {0.63016621733 0.269585106362 0.282280474154} H41 71 1
1 {} {0.615068143495 0.220651837041 0.367778981255} 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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@end
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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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end