iterations/neb0_image05_iter63.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_image05
@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 {} {0.214349842507 0.527017284256 0.323673505413} C1 1 1
14 {} {0.267860148708 0.489354452987 0.282408933556} Si1 2 1
14 {} {0.167609384595 0.535334950118 0.243387837309} Si2 3 1
8 {} {0.280587309316 0.52019687165 0.183338781241} O1 4 1
8 {} {0.306752323621 0.511966603024 0.354713264176} O2 5 1
6 {} {0.26615695373 0.396230289586 0.276654654262} C2 6 1
6 {} {0.13616676319 0.455524010797 0.225675773188} C3 7 1
8 {} {0.191676934897 0.562117067795 0.149393694395} O3 8 1
8 {} {0.132091919921 0.595554946621 0.272606795453} O4 9 1
14 {} {0.358250302939 0.539257311068 0.358342314807} Si3 10 1
7 {} {0.392030786085 0.47432378733 0.397254374849} N1 11 1
14 {} {0.443995414267 0.472734285753 0.347600325002} Si4 12 1
14 {} {0.373300501774 0.421282574854 0.483027758601} Si5 13 1
7 {} {0.344624868387 0.459658202333 0.568579394963} N2 14 1
7 {} {0.457620295579 0.556177695712 0.338850171644} N3 15 1
1 {} {0.202887524152 0.498864589588 0.382598526869} H1 16 1
1 {} {0.222566809125 0.577798476439 0.347361946239} H2 17 1
1 {} {0.255815586671 0.54268223638 0.15353767536} H3 18 1
1 {} {0.260674626654 0.372868355766 0.342148507695} H4 19 1
1 {} {0.297751102317 0.376885295322 0.249698068201} H5 20 1
1 {} {0.239370810983 0.379716328984 0.231487135046} H6 21 1
1 {} {0.109648268028 0.462124474148 0.175740650325} H7 22 1
1 {} {0.12050027952 0.438408089446 0.288056054772} H8 23 1
1 {} {0.158095705735 0.415062830683 0.202327014791} H9 24 1
1 {} {0.17273360774 0.585055167565 0.106384634025} H10 25 1
1 {} {0.103743935252 0.582036488812 0.298240029224} H11 26 1
1 {} {0.374360932477 0.559351614872 0.26865609758} H12 27 1
1 {} {0.35868462943 0.597571130652 0.421000538153} H13 28 1
1 {} {0.473407248405 0.430333293871 0.405008819897} H14 29 1
1 {} {0.446480398625 0.444087716131 0.255311748583} H15 30 1
1 {} {0.341864634047 0.371065197464 0.445251669237} H16 31 1
1 {} {0.413302270182 0.387991577007 0.522179566507} H17 32 1
1 {} {0.31313627464 0.476083308057 0.557837300659} H18 33 1
1 {} {0.36036274951 0.490589213884 0.612496490787} H19 34 1
1 {} {0.487985900667 0.565897565197 0.312599634898} H20 35 1
1 {} {0.453402834738 0.583137481611 0.395428832882} H21 36 1
6 {} {0.651993149671 0.6408436998 0.488155743395} C4 37 1
14 {} {0.6114333148 0.576607205985 0.447549398799} Si6 38 1
14 {} {0.645272914333 0.727078152769 0.442378004413} Si7 39 1
8 {} {0.599938978444 0.585517756249 0.339649259433} O5 40 1
8 {} {0.630455180224 0.500826313788 0.465335746963} O6 41 1
6 {} {0.557984000497 0.581383064712 0.509142034195} C5 42 1
6 {} {0.596595173288 0.775896523545 0.487417526448} C6 43 1
8 {} {0.639893370112 0.715232458545 0.332166879542} O7 44 1
8 {} {0.691905890507 0.77110301197 0.45627615497} O8 45 1
14 {} {0.637668098054 0.422211952028 0.436872191739} Si8 46 1
7 {} {0.591627213529 0.37132743785 0.455238381598} N4 47 1
14 {} {0.571623501327 0.321107568783 0.36587966129} Si9 48 1
14 {} {0.566774218018 0.366516503066 0.560273498684} Si10 49 1
7 {} {0.602173859171 0.385411078594 0.647581354671} N5 50 1
7 {} {0.606181143491 0.258181674982 0.327310815531} N6 51 1
1 {} {0.646361451898 0.642317403184 0.56084895263} H22 52 1
1 {} {0.687117139434 0.626165612143 0.477662427991} H23 53 1
1 {} {0.61394368713 0.624338899096 0.311158334301} H24 54 1
1 {} {0.560964343382 0.580509402823 0.581849480201} H25 55 1
1 {} {0.540495363361 0.535844324283 0.486872409116} H26 56 1
1 {} {0.538293052019 0.624943032688 0.489311367179} H27 57 1
1 {} {0.595471006317 0.826384003426 0.458094239455} H28 58 1
1 {} {0.598449002603 0.781965555588 0.560265953112} H29 59 1
1 {} {0.564387029713 0.75193214126 0.472469764313} H30 60 1
1 {} {0.647347541926 0.752040001941 0.292795590416} H31 61 1
1 {} {0.692212049108 0.803794327842 0.503223171022} H32 62 1
1 {} {0.648403695127 0.417212296438 0.34015507737} H33 63 1
1 {} {0.676750921312 0.400890801182 0.491739866796} H34 64 1
1 {} {0.530019064427 0.289446791194 0.399643422589} H35 65 1
1 {} {0.563594176944 0.364498161816 0.286278598937} H36 66 1
1 {} {0.529373217365 0.414953974425 0.56900003198} H37 67 1
1 {} {0.54993204867 0.296842294729 0.572393252006} H38 68 1
1 {} {0.608101593505 0.434818809714 0.663618614547} H39 69 1
1 {} {0.629384486846 0.35649363132 0.661574766522} H40 70 1
1 {} {0.630508486443 0.268940494526 0.283522985314} H41 71 1
1 {} {0.615198536735 0.219385752263 0.367244682571} 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
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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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