iterations/neb0_image05_iter26.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 {} {0.213004967058 0.527277509847 0.322563312318} C1 1 1
14 {} {0.266920369297 0.490246688134 0.280801193366} Si1 2 1
14 {} {0.166308621381 0.535705193042 0.241586073429} Si2 3 1
8 {} {0.279487152153 0.523176625514 0.182865804309} O1 4 1
8 {} {0.306788788727 0.510615558577 0.351748136036} O2 5 1
6 {} {0.2649251186 0.397059459835 0.273806879476} C2 6 1
6 {} {0.134749893501 0.455993931617 0.223862612582} C3 7 1
8 {} {0.190745812865 0.561656851201 0.147314598994} O3 8 1
8 {} {0.130939953491 0.596756270082 0.268677211793} O4 9 1
14 {} {0.358307456355 0.539528308105 0.356863746054} Si3 10 1
7 {} {0.392867553898 0.476379927492 0.398534348596} N1 11 1
14 {} {0.446980296228 0.474700296278 0.356455133309} Si4 12 1
14 {} {0.372642962825 0.422275048423 0.481455389227} Si5 13 1
7 {} {0.343544194958 0.46014600261 0.566820607349} N2 14 1
7 {} {0.467503224195 0.555418618485 0.360418876973} N3 15 1
1 {} {0.201374468465 0.498666949716 0.381022650643} H1 16 1
1 {} {0.220854246222 0.578121929237 0.346687893819} H2 17 1
1 {} {0.254022943733 0.543475508147 0.152172939156} H3 18 1
1 {} {0.25976606281 0.37402799797 0.339622116197} H4 19 1
1 {} {0.296647922731 0.378015560314 0.247052948553} H5 20 1
1 {} {0.238151053746 0.380019850598 0.229080829795} H6 21 1
1 {} {0.108240498916 0.462269342698 0.173821770378} H7 22 1
1 {} {0.119201841277 0.438316573407 0.28606728745} H8 23 1
1 {} {0.157132671166 0.416161767757 0.200248479677} H9 24 1
1 {} {0.172213853611 0.584732752714 0.104113576099} H10 25 1
1 {} {0.102545633716 0.584395036359 0.294719186729} H11 26 1
1 {} {0.374723485182 0.559464273978 0.267037412042} H12 27 1
1 {} {0.357238666801 0.598351851381 0.417992416072} H13 28 1
1 {} {0.471569369512 0.423117302054 0.409842959378} H14 29 1
1 {} {0.44951247146 0.456776160719 0.259854116364} H15 30 1
1 {} {0.341248746168 0.373161747541 0.441025838526} H16 31 1
1 {} {0.412226107572 0.388111215091 0.520485233744} H17 32 1
1 {} {0.311955316964 0.476665125402 0.555707297972} H18 33 1
1 {} {0.359574743676 0.490638197497 0.610711533268} H19 34 1
1 {} {0.492040290316 0.569060858402 0.317093332936} H20 35 1
1 {} {0.472855591191 0.577160923728 0.420864822778} H21 36 1
6 {} {0.647668203446 0.638824338082 0.489993676463} C4 37 1
14 {} {0.608348263778 0.57507379634 0.442882101742} Si6 38 1
14 {} {0.644916420919 0.725371791877 0.445127323775} Si7 39 1
8 {} {0.605008867185 0.583199630307 0.333183136291} O5 40 1
8 {} {0.627594072923 0.499979856993 0.466449275433} O6 41 1
6 {} {0.551875407695 0.581226555608 0.493803288977} C5 42 1
6 {} {0.5973053012 0.775692997527 0.489938453692} C6 43 1
8 {} {0.640539798753 0.714442709893 0.334683298729} O7 44 1
8 {} {0.692525842746 0.766680774671 0.460783525622} O8 45 1
14 {} {0.638072181586 0.422063664933 0.438502532509} Si8 46 1
7 {} {0.592761206872 0.369970355542 0.456810087328} N4 47 1
14 {} {0.573171972179 0.320611895795 0.368079695099} Si9 48 1
14 {} {0.567925118763 0.366514696622 0.562913467921} Si10 49 1
7 {} {0.603453253269 0.38543305849 0.649947545059} N5 50 1
7 {} {0.608048142851 0.257956248055 0.33064063903} N6 51 1
1 {} {0.643169571265 0.64009057105 0.563011865526} H22 52 1
1 {} {0.681683463189 0.620061686561 0.477596730304} H23 53 1
1 {} {0.617636734624 0.625216955105 0.310789150752} H24 54 1
1 {} {0.551611820934 0.571637133486 0.565907529015} H25 55 1
1 {} {0.531064657421 0.542925991176 0.461819751433} H26 56 1
1 {} {0.536677771116 0.630630242171 0.481205659342} H27 57 1
1 {} {0.596532159657 0.826106445607 0.460515963184} H28 58 1
1 {} {0.599345963994 0.781230244133 0.562881203136} H29 59 1
1 {} {0.565223803686 0.751561883976 0.474759942386} H30 60 1
1 {} {0.648596433431 0.751802082266 0.29670277369} H31 61 1
1 {} {0.692848453859 0.801640481852 0.505446640668} H32 62 1
1 {} {0.649575922337 0.417111395109 0.341840252611} H33 63 1
1 {} {0.677267636681 0.401819813149 0.493424234802} H34 64 1
1 {} {0.531416510162 0.288778011341 0.401091008651} H35 65 1
1 {} {0.565002262863 0.363560732843 0.288720231989} H36 66 1
1 {} {0.530785111422 0.41598969689 0.569714994579} H37 67 1
1 {} {0.550864871165 0.297117746347 0.574919834173} H38 68 1
1 {} {0.609742275838 0.433842219375 0.665045920515} H39 69 1
1 {} {0.630184879143 0.356322307066 0.66323905394} H40 70 1
1 {} {0.632760358747 0.269080329251 0.286484307244} H41 71 1
1 {} {0.617660784693 0.220087402253 0.371954485556} 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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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
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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
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@data
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