iterations/neb0_image03_iter66.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_image03
@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 {} {0.208300656007 0.528123015035 0.313673649837} C1 1 1
14 {} {0.261743804083 0.490292452901 0.271885521354} Si1 2 1
14 {} {0.161435581736 0.536618402351 0.233153114845} Si2 3 1
8 {} {0.27392242186 0.520970800127 0.172506086938} O1 4 1
8 {} {0.302007262294 0.511865646427 0.342175608133} O2 5 1
6 {} {0.259519442566 0.397205596761 0.266464011538} C2 6 1
6 {} {0.129532447486 0.4572496169 0.215264828073} C3 7 1
8 {} {0.185686799475 0.562913006289 0.138827351566} O3 8 1
8 {} {0.126307948178 0.597510697274 0.261924508074} O4 9 1
14 {} {0.353173356405 0.540819717655 0.348891943481} Si3 10 1
7 {} {0.387728330306 0.477479862366 0.390279656113} N1 11 1
14 {} {0.441473407728 0.474965206576 0.346269358861} Si4 12 1
14 {} {0.367587631178 0.42291678964 0.473034956082} Si5 13 1
7 {} {0.338205957407 0.460559334543 0.558335013081} N2 14 1
7 {} {0.461778067595 0.555844720067 0.348989326727} N3 15 1
1 {} {0.196573475431 0.500044917402 0.372550159948} H1 16 1
1 {} {0.21618422842 0.579075989788 0.337240976662} H2 17 1
1 {} {0.248947042996 0.543696669047 0.143274419583} H3 18 1
1 {} {0.254039603345 0.373988435963 0.331985405243} H4 19 1
1 {} {0.291090085624 0.377816384628 0.239595394094} H5 20 1
1 {} {0.232689288494 0.380799483275 0.221332850457} H6 21 1
1 {} {0.103132472134 0.464007575269 0.16501634485} H7 22 1
1 {} {0.113687545108 0.440021045457 0.277414315086} H8 23 1
1 {} {0.151495366048 0.416836900997 0.1918707014} H9 24 1
1 {} {0.16693454322 0.586079404375 0.0960980506618} H10 25 1
1 {} {0.0977661593075 0.584552627622 0.286704764124} H11 26 1
1 {} {0.37005038838 0.561570968905 0.259681178157} H12 27 1
1 {} {0.351851486218 0.59907458639 0.410882023491} H13 28 1
1 {} {0.46648816321 0.423914469252 0.399462508585} H14 29 1
1 {} {0.443201433065 0.455334956731 0.250308961751} H15 30 1
1 {} {0.336290889023 0.373901571645 0.432523107892} H16 31 1
1 {} {0.407101789569 0.388863533076 0.511880103848} H17 32 1
1 {} {0.306602731821 0.47680275355 0.546533404668} H18 33 1
1 {} {0.353819176736 0.491761013745 0.601729247116} H19 34 1
1 {} {0.487211394755 0.568808449071 0.307436995201} H20 35 1
1 {} {0.465347852769 0.578998585411 0.409060353834} H21 36 1
6 {} {0.653750197916 0.63875106408 0.498352056239} C4 37 1
14 {} {0.614070607202 0.574383893611 0.452670519539} Si6 38 1
14 {} {0.650674885503 0.725127229884 0.453150319866} Si7 39 1
8 {} {0.608653215747 0.583098294465 0.343200756978} O5 40 1
8 {} {0.634168625872 0.499893967076 0.475132707186} O6 41 1
6 {} {0.557678332181 0.579848389332 0.504797723689} C5 42 1
6 {} {0.60261965054 0.775113693609 0.497459503857} C6 43 1
8 {} {0.647302753768 0.713332537017 0.342712064349} O7 44 1
8 {} {0.697862092182 0.767377908058 0.469388787644} O8 45 1
14 {} {0.643600366349 0.421655476439 0.448130211496} Si8 46 1
7 {} {0.59781797172 0.36919964413 0.464204958303} N4 47 1
14 {} {0.57803602244 0.320715156268 0.377169383298} Si9 48 1
14 {} {0.573442051356 0.365509103149 0.573039817604} Si10 49 1
7 {} {0.608165347461 0.384708549354 0.656907221961} N5 50 1
7 {} {0.61238357614 0.256906304866 0.33776618331} N6 51 1
1 {} {0.649379370947 0.639980847697 0.571374118951} H22 52 1
1 {} {0.688030819218 0.620749746072 0.485929598492} H23 53 1
1 {} {0.622256246323 0.623951246773 0.319282158653} H24 54 1
1 {} {0.558172846314 0.572162800812 0.577495766127} H25 55 1
1 {} {0.536957385443 0.540336743416 0.475001161637} H26 56 1
1 {} {0.541910168606 0.628257481469 0.49090294683} H27 57 1
1 {} {0.601599938955 0.825610336933 0.468314089011} H28 58 1
1 {} {0.604860960615 0.780732605898 0.570377109846} H29 59 1
1 {} {0.570512600508 0.750903823124 0.482937026323} H30 60 1
1 {} {0.654103305935 0.750988607788 0.304303553546} H31 61 1
1 {} {0.697916766522 0.802105015648 0.514568967059} H32 62 1
1 {} {0.654637690491 0.416245352397 0.35068655239} H33 63 1
1 {} {0.68257198304 0.400908287595 0.502429081594} H34 64 1
1 {} {0.536312425899 0.289060499745 0.410435455956} H35 65 1
1 {} {0.569884440011 0.363689916834 0.297491841813} H36 66 1
1 {} {0.5350863962 0.413571478454 0.579383603228} H37 67 1
1 {} {0.556416107958 0.295228054328 0.583769959806} H38 68 1
1 {} {0.614227286708 0.433340282208 0.673605865976} H39 69 1
1 {} {0.635341623919 0.3557688759 0.672012101133} H40 70 1
1 {} {0.636818623496 0.268275506838 0.293393453739} H41 71 1
1 {} {0.621547125855 0.218528745882 0.377775249922} 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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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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Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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