iterations/neb0_image03_iter30.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_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
6 {} {0.207763947237 0.528219836213 0.314038554013} C1 1 1
14 {} {0.26162761164 0.491138674103 0.272165846249} Si1 2 1
14 {} {0.161066327187 0.536699484743 0.233084032484} Si2 3 1
8 {} {0.274174029909 0.523991712625 0.174186852791} O1 4 1
8 {} {0.301659525158 0.511522876259 0.343085871089} O2 5 1
6 {} {0.259630709799 0.397973018893 0.265362225362} C2 6 1
6 {} {0.129464710894 0.45703410724 0.215291428197} C3 7 1
8 {} {0.185530918315 0.562554795867 0.138783283625} O3 8 1
8 {} {0.125750189862 0.597826427239 0.260202007633} O4 9 1
14 {} {0.353101044994 0.540487317484 0.348432910972} Si3 10 1
7 {} {0.387825768852 0.477526085164 0.390047052641} N1 11 1
14 {} {0.442149134429 0.475870413358 0.348669129171} Si4 12 1
14 {} {0.3674478068 0.423294667758 0.472809467721} Si5 13 1
7 {} {0.338292582156 0.461086986357 0.558230775536} N2 14 1
7 {} {0.463821631309 0.555808493067 0.354379271357} N3 15 1
1 {} {0.196103027283 0.499652953261 0.372523681131} H1 16 1
1 {} {0.215589745049 0.579086046867 0.338111086094} H2 17 1
1 {} {0.248706039677 0.544460158007 0.143604626069} H3 18 1
1 {} {0.254454163769 0.37494306502 0.331172358853} H4 19 1
1 {} {0.29134806331 0.378974812676 0.238559153443} H5 20 1
1 {} {0.232853731828 0.381001677114 0.220569968104} H6 21 1
1 {} {0.102951332793 0.463283690117 0.165230082136} H7 22 1
1 {} {0.113896075804 0.439351329948 0.277477900486} H8 23 1
1 {} {0.151826091403 0.417160480674 0.19170876422} H9 24 1
1 {} {0.166999067987 0.585680450767 0.0956510739048} H10 25 1
1 {} {0.0973370448767 0.585413719775 0.28610341048} H11 26 1
1 {} {0.36954880235 0.560542459609 0.258573888102} H12 27 1
1 {} {0.351956855651 0.599342842324 0.409541734963} H13 28 1
1 {} {0.466285514883 0.423591948962 0.401466297358} H14 29 1
1 {} {0.444287607968 0.458296062028 0.251930145994} H15 30 1
1 {} {0.336011460309 0.374166413482 0.432419074654} H16 31 1
1 {} {0.406946111126 0.389048571466 0.511952177048} H17 32 1
1 {} {0.306679545453 0.477565531065 0.547105227365} H18 33 1
1 {} {0.354269442314 0.491570434256 0.602079080603} H19 34 1
1 {} {0.487112437773 0.570387533543 0.308989347859} H20 35 1
1 {} {0.469427321862 0.57791348934 0.414470732122} H21 36 1
6 {} {0.65262402537 0.637731463268 0.49857528687} C4 37 1
14 {} {0.613171379866 0.573856732464 0.45094884255} Si6 38 1
14 {} {0.650198591008 0.724335976827 0.453708046787} Si7 39 1
8 {} {0.610444663004 0.582184496824 0.341265039594} O5 40 1
8 {} {0.632907070529 0.499141824676 0.474985001139} O6 41 1
6 {} {0.55620437419 0.579936283352 0.500517069024} C5 42 1
6 {} {0.602560469018 0.774736582553 0.4984294966} C6 43 1
8 {} {0.646102846736 0.713414864045 0.343196901092} O7 44 1
8 {} {0.697775944405 0.7657206283 0.469418848906} O8 45 1
14 {} {0.643345819097 0.421199107861 0.447217732084} Si8 46 1
7 {} {0.597991586258 0.368983185094 0.465280216771} N4 47 1
14 {} {0.578404412686 0.319777443428 0.376750867915} Si9 48 1
14 {} {0.573278732179 0.365602186645 0.571707019573} Si10 49 1
7 {} {0.608336431804 0.384363971898 0.658208508282} N5 50 1
7 {} {0.613372589196 0.256930303607 0.339217331735} N6 51 1
1 {} {0.648406540054 0.639150505306 0.571631835873} H22 52 1
1 {} {0.686701555667 0.619017024969 0.486106911282} H23 53 1
1 {} {0.62296734579 0.624321250932 0.319185289607} H24 54 1
1 {} {0.556250611009 0.570214552575 0.572713272516} H25 55 1
1 {} {0.534470592981 0.54259595006 0.46870075681} H26 56 1
1 {} {0.541593217017 0.62970413476 0.489187097177} H27 57 1
1 {} {0.601787752258 0.82516330177 0.469046035962} H28 58 1
1 {} {0.604614945447 0.780283242583 0.571373959462} H29 59 1
1 {} {0.570478447835 0.750588741083 0.483315178014} H30 60 1
1 {} {0.653888647095 0.750886749745 0.305219524568} H31 61 1
1 {} {0.698079900194 0.800762845683 0.514084804979} H32 62 1
1 {} {0.65481933283 0.416125056034 0.350426112807} H33 63 1
1 {} {0.682524955761 0.400819161576 0.501985374467} H34 64 1
1 {} {0.536616515687 0.28787007587 0.40963047663} H35 65 1
1 {} {0.570222626622 0.362661333238 0.297197558227} H36 66 1
1 {} {0.53601572534 0.414912098215 0.578180384468} H37 67 1
1 {} {0.55615361722 0.296053305436 0.583515923656} H38 68 1
1 {} {0.615048057896 0.433173863599 0.673627637948} H39 69 1
1 {} {0.635652134712 0.35523429839 0.671921383391} H40 70 1
1 {} {0.637924544461 0.268130973667 0.295012039248} H41 71 1
1 {} {0.622846447722 0.219250820758 0.3803118232} 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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Type string atom
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