iterations/neb0_image06_iter60.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_image06
@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 {} {0.217939231923 0.526224908987 0.330105516506} C1 1 1
14 {} {0.271601155373 0.488901951077 0.288858851379} Si1 2 1
14 {} {0.171487107422 0.534753831747 0.25017911833} Si2 3 1
8 {} {0.284185051656 0.518144122672 0.188660753233} O1 4 1
8 {} {0.309036862375 0.51376146508 0.362184186} O2 5 1
6 {} {0.270586427219 0.395429272214 0.284002777502} C2 6 1
6 {} {0.140316078137 0.454972109871 0.231985291319} C3 7 1
8 {} {0.19599824651 0.562645097942 0.15691876779} O3 8 1
8 {} {0.13566994191 0.594727700811 0.279799353711} O4 9 1
14 {} {0.360807774148 0.538215132987 0.36355211969} Si3 10 1
7 {} {0.393256714323 0.471144311291 0.399619574179} N1 11 1
14 {} {0.443595032663 0.471028967526 0.342711235486} Si4 12 1
14 {} {0.376863420705 0.420010833791 0.488501292803} Si5 13 1
7 {} {0.348811915418 0.45855541725 0.575666507138} N2 14 1
7 {} {0.449511487318 0.555096845069 0.32184628245} N3 15 1
1 {} {0.207094864714 0.498023105204 0.389478161504} H1 16 1
1 {} {0.226841522019 0.576807388481 0.353764000531} H2 17 1
1 {} {0.259653412594 0.542146246065 0.159652055359} H3 18 1
1 {} {0.26520621305 0.372186647674 0.34966326747} H4 19 1
1 {} {0.302264524288 0.376188236003 0.257136130091} H5 20 1
1 {} {0.243845422641 0.378632769639 0.23879700566} H6 21 1
1 {} {0.113762063333 0.46156028334 0.182309433932} H7 22 1
1 {} {0.124659699567 0.43815636251 0.294430829896} H8 23 1
1 {} {0.162044488583 0.414257753563 0.208811530831} H9 24 1
1 {} {0.177226049418 0.584434308883 0.113241736537} H10 25 1
1 {} {0.107707451975 0.580551116032 0.305520384569} H11 26 1
1 {} {0.376552654409 0.558342619704 0.274458217181} H12 27 1
1 {} {0.363486791089 0.5962580418 0.427172048816} H13 28 1
1 {} {0.477054935106 0.440312514179 0.402201910123} H14 29 1
1 {} {0.446377729332 0.430612549848 0.254973164786} H15 30 1
1 {} {0.345167785683 0.368199745618 0.455296107324} H16 31 1
1 {} {0.417026166321 0.387823896782 0.529104610742} H17 32 1
1 {} {0.317143251811 0.475675108969 0.565573494871} H18 33 1
1 {} {0.364006238926 0.489948398475 0.619707603362} H19 34 1
1 {} {0.482258062429 0.565343905876 0.313607375535} H20 35 1
1 {} {0.434139715158 0.58848012164 0.369480561015} H21 36 1
6 {} {0.653733531151 0.642040281732 0.48197726042} C4 37 1
14 {} {0.61190836882 0.578166871861 0.445190286973} Si6 38 1
14 {} {0.642842179141 0.727920650156 0.435183798102} Si7 39 1
8 {} {0.593958253938 0.587907893289 0.342096651623} O5 40 1
8 {} {0.630940290422 0.501728385516 0.458576408734} O6 41 1
6 {} {0.562298062191 0.580451239717 0.518252835949} C5 42 1
6 {} {0.592514112283 0.775579100395 0.479456976339} C6 43 1
8 {} {0.637754613778 0.715650853326 0.325038745012} O7 44 1
8 {} {0.688138656382 0.776125582346 0.448226184322} O8 45 1
14 {} {0.634562942388 0.422434638427 0.42997133627} Si8 46 1
7 {} {0.587577911009 0.372652706693 0.448915877909} N4 47 1
14 {} {0.567199154242 0.322326492684 0.358962067682} Si9 48 1
14 {} {0.563207352209 0.366691234034 0.555257812273} Si10 49 1
7 {} {0.598212489857 0.385814700765 0.641656002178} N5 50 1
7 {} {0.6021342781 0.259236470634 0.321187009268} N6 51 1
1 {} {0.645955562156 0.644225564392 0.553798670608} H22 52 1
1 {} {0.690427780625 0.63298713533 0.475414581952} H23 53 1
1 {} {0.607815580728 0.623244544373 0.306766782848} H24 54 1
1 {} {0.569181966148 0.590753231295 0.591326517149} H25 55 1
1 {} {0.54830985348 0.529858901177 0.508186400465} H26 56 1
1 {} {0.538354131685 0.617159131731 0.492706035865} H27 57 1
1 {} {0.591236120023 0.826436606658 0.450511875959} H28 58 1
1 {} {0.594431366184 0.782119629884 0.552399072608} H29 59 1
1 {} {0.559881540868 0.752459665746 0.465168483908} H30 60 1
1 {} {0.64316513543 0.75291343262 0.284728973614} H31 61 1
1 {} {0.687600896701 0.807034040291 0.498734709493} H32 62 1
1 {} {0.644043614571 0.416422463362 0.332924523847} H33 63 1
1 {} {0.67316363838 0.399215257361 0.484636008871} H34 64 1
1 {} {0.525851255337 0.289553808938 0.392676455447} H35 65 1
1 {} {0.559510022017 0.36490636241 0.280255140769} H36 66 1
1 {} {0.525534320199 0.416088971896 0.564926845336} H37 67 1
1 {} {0.545595557704 0.297547459402 0.566162759295} H38 68 1
1 {} {0.604070608 0.434913284096 0.657858347366} H39 69 1
1 {} {0.625881134294 0.357606807663 0.65579147115} H40 70 1
1 {} {0.626383951192 0.269790773133 0.276006148824} H41 71 1
1 {} {0.611116241061 0.219785820483 0.359907281893} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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