iterations/neb0_image07_iter28.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 {} {0.218480955097 0.526284127853 0.331472146073} C1 1 1
14 {} {0.272366138308 0.489242113384 0.289602670627} Si1 2 1
14 {} {0.171807165948 0.534780366245 0.250566740241} Si2 3 1
8 {} {0.284965014897 0.522093512575 0.191655607342} O1 4 1
8 {} {0.312091886489 0.509884990792 0.360661882196} O2 5 1
6 {} {0.270458950963 0.396047436672 0.282785423019} C2 6 1
6 {} {0.140263744917 0.455045474991 0.232773433535} C3 7 1
8 {} {0.196261254685 0.560823000299 0.156330137458} O3 8 1
8 {} {0.136406473403 0.595798300903 0.277691272961} O4 9 1
14 {} {0.363606229532 0.538628649764 0.365478773092} Si3 10 1
7 {} {0.397734028377 0.474787395997 0.407065749652} N1 11 1
14 {} {0.451407097228 0.473439289381 0.362702242694} Si4 12 1
14 {} {0.377921688547 0.420815212701 0.490718238722} Si5 13 1
7 {} {0.348935036829 0.459090293576 0.576141182864} N2 14 1
7 {} {0.468675629421 0.555959234387 0.36225959845} N3 15 1
1 {} {0.206875046509 0.497673628696 0.389956014312} H1 16 1
1 {} {0.226370542294 0.577106789554 0.355630469092} H2 17 1
1 {} {0.259490577454 0.542482326529 0.161038213822} H3 18 1
1 {} {0.265284904687 0.373013637037 0.348596803583} H4 19 1
1 {} {0.30217766293 0.37702598407 0.256000699977} H5 20 1
1 {} {0.243688282409 0.379035284703 0.238036689141} H6 21 1
1 {} {0.113744728511 0.461256751028 0.18273837592} H7 22 1
1 {} {0.124720709638 0.437361404874 0.294984249434} H8 23 1
1 {} {0.162647047925 0.415191153146 0.209212737968} H9 24 1
1 {} {0.177720853721 0.583751172688 0.113009702116} H10 25 1
1 {} {0.108020585119 0.583330430935 0.303690536282} H11 26 1
1 {} {0.380097866073 0.558369073313 0.27566697998} H12 27 1
1 {} {0.362842012108 0.597363282564 0.426976188502} H13 28 1
1 {} {0.477026863367 0.423498278332 0.417701089087} H14 29 1
1 {} {0.454567653765 0.453354071583 0.266264238726} H15 30 1
1 {} {0.346601993463 0.371807320856 0.450127313637} H16 31 1
1 {} {0.417761375564 0.38709763432 0.529407817517} H17 32 1
1 {} {0.317382065801 0.475700988768 0.564666337424} H18 33 1
1 {} {0.365053004801 0.489683898224 0.619795012985} H19 34 1
1 {} {0.495800839937 0.566914337256 0.323855397298} H20 35 1
1 {} {0.471753538275 0.577253785177 0.423738831945} H21 36 1
6 {} {0.643569500267 0.64050956268 0.481152445116} C4 37 1
14 {} {0.604393187506 0.576713550584 0.435547812686} Si6 38 1
14 {} {0.63956821137 0.726676890415 0.436040704684} Si7 39 1
8 {} {0.599034847266 0.584497129954 0.325832629219} O5 40 1
8 {} {0.622626941992 0.500861092023 0.457401803192} O6 41 1
6 {} {0.54886088553 0.582726749394 0.489815080664} C5 42 1
6 {} {0.591791107887 0.776614410142 0.481034367698} C6 43 1
8 {} {0.635035878228 0.715386314703 0.325721400336} O7 44 1
8 {} {0.687061913207 0.768012638959 0.451731741833} O8 45 1
14 {} {0.632656092097 0.422736890585 0.429570504009} Si8 46 1
7 {} {0.587214926768 0.370973911685 0.448043019455} N4 47 1
14 {} {0.56763442557 0.321574672269 0.359095591509} Si9 48 1
14 {} {0.562519119298 0.367489447026 0.554251120398} Si10 49 1
7 {} {0.597962901771 0.386336087442 0.640831989606} N5 50 1
7 {} {0.602570378101 0.258780612191 0.321578481036} N6 51 1
1 {} {0.637834903192 0.641014744076 0.553810870155} H22 52 1
1 {} {0.677539343131 0.621695279527 0.468983049913} H23 53 1
1 {} {0.611801933654 0.62600216956 0.302006658049} H24 54 1
1 {} {0.548443063525 0.57454494481 0.562444599817} H25 55 1
1 {} {0.530593835551 0.541467909476 0.457967776016} H26 56 1
1 {} {0.532206771167 0.630820408842 0.474016273739} H27 57 1
1 {} {0.591056224745 0.827028851653 0.451598467966} H28 58 1
1 {} {0.593833859311 0.782228101001 0.55395519289} H29 59 1
1 {} {0.559681572656 0.752579137517 0.465857286209} H30 60 1
1 {} {0.643039122882 0.752757861436 0.28774336297} H31 61 1
1 {} {0.687323708308 0.802810785571 0.496582919972} H32 62 1
1 {} {0.644059235284 0.418094382213 0.332913697093} H33 63 1
1 {} {0.671841458883 0.402752564456 0.48459029554} H34 64 1
1 {} {0.525947025193 0.289706514498 0.392201430837} H35 65 1
1 {} {0.559508277932 0.364594921274 0.279777190402} H36 66 1
1 {} {0.525481871125 0.416975350052 0.561412465631} H37 67 1
1 {} {0.545348412048 0.29811701224 0.566046608685} H38 68 1
1 {} {0.604249007266 0.435005143167 0.656306077885} H39 69 1
1 {} {0.624930388449 0.35713187083 0.654500571925} H40 70 1
1 {} {0.627262662778 0.270019808867 0.277582706468} H41 71 1
1 {} {0.612185408258 0.221074594374 0.362863120591} 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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end