iterations/neb0_image07_iter74.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_image07
@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 {} {0.218932848428 0.52597017258 0.333204942348} C1 1 1
14 {} {0.271939922099 0.488216537933 0.290914694611} Si1 2 1
14 {} {0.172704212815 0.534931195881 0.252749865753} Si2 3 1
8 {} {0.285882014899 0.521151197266 0.193822944493} O1 4 1
8 {} {0.309475562056 0.509889991267 0.365982292745} O2 5 1
6 {} {0.271570713694 0.395538827296 0.284861783275} C2 6 1
6 {} {0.141357433256 0.454934283174 0.234501671563} C3 7 1
8 {} {0.197155637474 0.561183542927 0.158077215913} O3 8 1
8 {} {0.136927867849 0.595664910559 0.279901725768} O4 9 1
14 {} {0.36220120502 0.537535254283 0.368369794222} Si3 10 1
7 {} {0.395665890826 0.470775171312 0.407767960457} N1 11 1
14 {} {0.44973460077 0.472053318853 0.358603645349} Si4 12 1
14 {} {0.378112487664 0.419381731855 0.493225130874} Si5 13 1
7 {} {0.349979998781 0.460282014522 0.577167400404} N2 14 1
7 {} {0.470625170923 0.552346856732 0.347706512494} N3 15 1
1 {} {0.207815761109 0.497434925339 0.392059715378} H1 16 1
1 {} {0.22756981403 0.576674938478 0.357022876092} H2 17 1
1 {} {0.260790273001 0.542166005926 0.162817355352} H3 18 1
1 {} {0.266503044863 0.372879978803 0.350820376781} H4 19 1
1 {} {0.303420133225 0.376975256132 0.258378282081} H5 20 1
1 {} {0.24509824859 0.378414952832 0.240342243705} H6 21 1
1 {} {0.114731524024 0.460820599893 0.184305580556} H7 22 1
1 {} {0.125886842041 0.437227668089 0.297136159649} H8 23 1
1 {} {0.163992366163 0.414979187179 0.21117404887} H9 24 1
1 {} {0.178940791085 0.58366605001 0.115204423607} H10 25 1
1 {} {0.109067824315 0.582806460873 0.306199048164} H11 26 1
1 {} {0.375240671683 0.557061033421 0.27600596635} H12 27 1
1 {} {0.364323697749 0.595273246961 0.428184644523} H13 28 1
1 {} {0.479394755204 0.429616615817 0.41363612857} H14 29 1
1 {} {0.451444934195 0.449594061724 0.269286166748} H15 30 1
1 {} {0.347013177524 0.369340552455 0.454241480173} H16 31 1
1 {} {0.418980641191 0.387776081849 0.529177672004} H17 32 1
1 {} {0.317788821699 0.474752877445 0.565922255835} H18 33 1
1 {} {0.36739259721 0.488638684453 0.621141314697} H19 34 1
1 {} {0.493509601783 0.571862639384 0.321368704304} H20 35 1
1 {} {0.461516699443 0.58080426821 0.400150181655} H21 36 1
6 {} {0.644610346379 0.646148092113 0.479956748114} C4 37 1
14 {} {0.606956561883 0.576723860699 0.437778088593} Si6 38 1
14 {} {0.638747523185 0.729874808947 0.432451342536} Si7 39 1
8 {} {0.596645430926 0.585202653278 0.329151344306} O5 40 1
8 {} {0.6251853106 0.499430749608 0.453564732071} O6 41 1
6 {} {0.55188988121 0.582126638562 0.497209872308} C5 42 1
6 {} {0.59152192438 0.775852531283 0.479150931517} C6 43 1
8 {} {0.63527036927 0.714965240045 0.32418570823} O7 44 1
8 {} {0.685060971634 0.770184884997 0.447980682888} O8 45 1
14 {} {0.632683635792 0.420657224591 0.428511883455} Si8 46 1
7 {} {0.585643323308 0.371632849524 0.444378429737} N4 47 1
14 {} {0.567520470697 0.322940337861 0.359326237291} Si9 48 1
14 {} {0.561662947854 0.368835848357 0.55360444023} Si10 49 1
7 {} {0.597231497232 0.38631169741 0.63917911456} N5 50 1
7 {} {0.601048548728 0.259580894647 0.319808625307} N6 51 1
1 {} {0.640912886126 0.643559111837 0.553105045102} H22 52 1
1 {} {0.677974428395 0.623767382397 0.46589465492} H23 53 1
1 {} {0.609526641725 0.626560238932 0.303058667508} H24 54 1
1 {} {0.554056882091 0.579341159258 0.568076709531} H25 55 1
1 {} {0.536116250455 0.53936628224 0.478924879217} H26 56 1
1 {} {0.532654960639 0.626692451902 0.481713313992} H27 57 1
1 {} {0.590821776764 0.825648915097 0.449053184484} H28 58 1
1 {} {0.593035131216 0.781872456732 0.551865882638} H29 59 1
1 {} {0.560006791056 0.751184601581 0.463278168306} H30 60 1
1 {} {0.641599969126 0.753243557573 0.286413804337} H31 61 1
1 {} {0.686596436389 0.804956407103 0.494504589542} H32 62 1
1 {} {0.643183122547 0.417676761313 0.330357882535} H33 63 1
1 {} {0.671110225153 0.400132782196 0.481592951269} H34 64 1
1 {} {0.525069675984 0.29076655936 0.390593419289} H35 65 1
1 {} {0.558046453671 0.365254211291 0.277713123101} H36 66 1
1 {} {0.524716268005 0.416556639255 0.559900392639} H37 67 1
1 {} {0.544598670781 0.298182961616 0.56349389532} H38 68 1
1 {} {0.602954705691 0.434527016994 0.654865122645} H39 69 1
1 {} {0.624121156598 0.357414644767 0.652313365747} H40 70 1
1 {} {0.625778240366 0.270367393917 0.27516026359} H41 71 1
1 {} {0.610430649819 0.22114198861 0.360258374319} 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
Key int 0
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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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Table string {{}}
Type string atom
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@data
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