iterations/neb0_image01_iter46.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 {} {0.202802192473 0.529286419427 0.305113715763} C1 1 1
14 {} {0.256432188004 0.491469356057 0.263123008976} Si1 2 1
14 {} {0.155953896719 0.537561672028 0.224502386252} Si2 3 1
8 {} {0.268763681707 0.523612991144 0.164621217224} O1 4 1
8 {} {0.29688415282 0.511581583952 0.333539087808} O2 5 1
6 {} {0.254234116388 0.398308883446 0.257188848144} C2 6 1
6 {} {0.124129717357 0.458137645955 0.206997441792} C3 7 1
8 {} {0.180062348464 0.562858665945 0.129858435551} O3 8 1
8 {} {0.121060076451 0.598427923529 0.253134554756} O4 9 1
14 {} {0.348116078637 0.541502641228 0.339664886106} Si3 10 1
7 {} {0.38302751488 0.478865398918 0.382168930429} N1 11 1
14 {} {0.43745689937 0.476738640544 0.341089009499} Si4 12 1
14 {} {0.362430202606 0.424123158268 0.46450385368} Si5 13 1
7 {} {0.332705288516 0.461486764158 0.549499808583} N2 14 1
7 {} {0.459596965085 0.556283163154 0.348369759706} N3 15 1
1 {} {0.190883195222 0.501062780216 0.363558932688} H1 16 1
1 {} {0.210634309584 0.580264905284 0.328693068835} H2 17 1
1 {} {0.243484383646 0.545511672995 0.134431644003} H3 18 1
1 {} {0.249024011855 0.375190017226 0.322932046217} H4 19 1
1 {} {0.285969749241 0.379267998985 0.230469136809} H5 20 1
1 {} {0.227434518833 0.381787257563 0.212253459279} H6 21 1
1 {} {0.0976654781628 0.46474853397 0.15687439118} H7 22 1
1 {} {0.108385241073 0.440804449709 0.269207380029} H8 23 1
1 {} {0.146189774113 0.417828095364 0.183422430309} H9 24 1
1 {} {0.16151735407 0.586953932374 0.0872310917539} H10 25 1
1 {} {0.0920790627389 0.585467652313 0.278321886063} H11 26 1
1 {} {0.364655363937 0.561844462556 0.250440140332} H12 27 1
1 {} {0.346545070489 0.599967807043 0.40079583074} H13 28 1
1 {} {0.460948957166 0.423594972902 0.39282734269} H14 29 1
1 {} {0.439121646123 0.459473897078 0.244319145767} H15 30 1
1 {} {0.331129853179 0.375211421527 0.42329392802} H16 31 1
1 {} {0.401964307839 0.389811460028 0.503136309851} H17 32 1
1 {} {0.301285853689 0.477679575255 0.537868083064} H18 33 1
1 {} {0.348633172818 0.492777368767 0.593374359524} H19 34 1
1 {} {0.482469332252 0.571422668275 0.300632269139} H20 35 1
1 {} {0.465560390111 0.578652999476 0.406688167737} H21 36 1
6 {} {0.657735555164 0.637469779119 0.507043378177} C4 37 1
14 {} {0.61829911122 0.57310468948 0.460095603528} Si6 38 1
14 {} {0.655522795371 0.723925469081 0.461661015931} Si7 39 1
8 {} {0.616154557458 0.581032247728 0.350091961227} O5 40 1
8 {} {0.638754975749 0.498604946997 0.484572953752} O6 41 1
6 {} {0.560947966562 0.57874914419 0.509044293269} C5 42 1
6 {} {0.607609147183 0.774214371323 0.506287461027} C6 43 1
8 {} {0.6528165011 0.712139713483 0.351096835929} O7 44 1
8 {} {0.702568131636 0.766554112702 0.477317477471} O8 45 1
14 {} {0.648746528799 0.42052669346 0.456470939084} Si8 46 1
7 {} {0.60316733837 0.368533688791 0.474002811546} N4 47 1
14 {} {0.583429057501 0.319438460366 0.385406050496} Si9 48 1
14 {} {0.57851929562 0.364114760761 0.579993359194} Si10 49 1
7 {} {0.613404087542 0.383102185321 0.667599046677} N5 50 1
7 {} {0.618214917758 0.256775710529 0.347119404381} N6 51 1
1 {} {0.653915142341 0.638836597567 0.58023547101} H22 52 1
1 {} {0.691846012124 0.619223508561 0.493882372267} H23 53 1
1 {} {0.628240671351 0.623033482304 0.327753564548} H24 54 1
1 {} {0.560497554802 0.569445053391 0.581257732842} H25 55 1
1 {} {0.538919442057 0.541584938492 0.477585908224} H26 56 1
1 {} {0.546226897271 0.628409983677 0.497512008372} H27 57 1
1 {} {0.606797028253 0.824781529956 0.477351549776} H28 58 1
1 {} {0.609989909652 0.77967410153 0.579329246054} H29 59 1
1 {} {0.5753126217 0.750187211843 0.492073683876} H30 60 1
1 {} {0.659716319719 0.750022811488 0.313260608107} H31 61 1
1 {} {0.70301695772 0.800362216374 0.523046728964} H32 62 1
1 {} {0.660159720969 0.415456611227 0.359592091997} H33 63 1
1 {} {0.687919157833 0.399663519766 0.511251902981} H34 64 1
1 {} {0.54163903026 0.287845272826 0.418004098812} H35 65 1
1 {} {0.575355741888 0.362113195762 0.30539183139} H36 66 1
1 {} {0.540742864843 0.412548705677 0.586751227083} H37 67 1
1 {} {0.56189248613 0.294191205077 0.591371302932} H38 68 1
1 {} {0.619908901711 0.43240343233 0.681174094081} H39 69 1
1 {} {0.640592518867 0.354720025912 0.680608001558} H40 70 1
1 {} {0.64239767794 0.267210082081 0.302637221441} H41 71 1
1 {} {0.627464893623 0.217734865494 0.387789000413} 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
@end
@data
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@Columns Subset
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