iterations/neb0_image04_iter58.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_image04
@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 {} {0.211078160781 0.527645379057 0.318567270386} C1 1 1
14 {} {0.26480170041 0.490061032815 0.27714091829} Si1 2 1
14 {} {0.164333627832 0.535958460683 0.238214867195} Si2 3 1
8 {} {0.276847056087 0.520687243193 0.177633038344} O1 4 1
8 {} {0.304381275982 0.511964514743 0.347811861642} O2 5 1
6 {} {0.262756225372 0.396846867313 0.271219954825} C2 6 1
6 {} {0.132711074517 0.456438158766 0.220683690806} C3 7 1
8 {} {0.188473768532 0.562485364953 0.143745501944} O3 8 1
8 {} {0.128890195394 0.596669996814 0.267006382693} O4 9 1
14 {} {0.355863423079 0.54018205692 0.353515899235} Si3 10 1
7 {} {0.389927402481 0.476468881895 0.394433508817} N1 11 1
14 {} {0.443367068787 0.474135682944 0.349038376987} Si4 12 1
14 {} {0.370462294129 0.422536574734 0.477672021168} Si5 13 1
7 {} {0.341271766397 0.460054356763 0.563595354056} N2 14 1
7 {} {0.460920313479 0.55652401779 0.347549381928} N3 15 1
1 {} {0.199490303002 0.499420361866 0.377317946615} H1 16 1
1 {} {0.219243202516 0.578427629718 0.342394912025} H2 17 1
1 {} {0.251921389933 0.54336779768 0.148227411658} H3 18 1
1 {} {0.257346399384 0.373486756245 0.33672720272} H4 19 1
1 {} {0.294405176413 0.377547661204 0.244393156755} H5 20 1
1 {} {0.236015358464 0.380205311426 0.226070608484} H6 21 1
1 {} {0.106257279706 0.463067972581 0.170654006561} H7 22 1
1 {} {0.117030512879 0.439255099966 0.282943978996} H8 23 1
1 {} {0.154733938762 0.416130494251 0.197283367421} H9 24 1
1 {} {0.169815269901 0.585555351758 0.101041770226} H10 25 1
1 {} {0.100583833816 0.583392643466 0.292200350758} H11 26 1
1 {} {0.372379526373 0.560419793856 0.264298564709} H12 27 1
1 {} {0.354999190196 0.598753263865 0.415442440603} H13 28 1
1 {} {0.469392785041 0.4260210593 0.403490608286} H14 29 1
1 {} {0.445538950008 0.452085469793 0.253637705195} H15 30 1
1 {} {0.339078752266 0.372850022838 0.438138962993} H16 31 1
1 {} {0.410205640444 0.38845613807 0.51688848317} H17 32 1
1 {} {0.309615139886 0.476541593551 0.55214201336} H18 33 1
1 {} {0.356880616219 0.491129339214 0.607276089931} H19 34 1
1 {} {0.488796050714 0.567075976457 0.311345359684} H20 35 1
1 {} {0.463068809839 0.579754548717 0.407682602233} H21 36 1
6 {} {0.651904785339 0.639434898805 0.493333737277} C4 37 1
14 {} {0.612149853748 0.575313032352 0.448985415177} Si6 38 1
14 {} {0.647543895857 0.725659518551 0.447825368226} Si7 39 1
8 {} {0.604916951699 0.583833978455 0.340385687589} O5 40 1
8 {} {0.631873534606 0.500236899707 0.470510524572} O6 41 1
6 {} {0.556921980069 0.580539813983 0.504334512428} C5 42 1
6 {} {0.59940308711 0.775550816075 0.492316541204} C6 43 1
8 {} {0.643953356695 0.713852041397 0.337525113448} O7 44 1
8 {} {0.694648356335 0.768477071228 0.463095187859} O8 45 1
14 {} {0.640669372799 0.421864783939 0.442622903681} Si8 46 1
7 {} {0.594750782905 0.370283159058 0.459994155457} N4 47 1
14 {} {0.575247839735 0.321056243498 0.371281554388} Si9 48 1
14 {} {0.570122083329 0.365771919317 0.566716392693} Si10 49 1
7 {} {0.605349789577 0.385095437606 0.653718795856} N5 50 1
7 {} {0.609854828243 0.258068558209 0.333601516888} N6 51 1
1 {} {0.646807304179 0.640558474307 0.566200435725} H22 52 1
1 {} {0.686408316922 0.622362833457 0.481469642835} H23 53 1
1 {} {0.618658124081 0.623911570248 0.314853264692} H24 54 1
1 {} {0.557489160023 0.574623225232 0.577231571818} H25 55 1
1 {} {0.537683302835 0.539133431763 0.475391503344} H26 56 1
1 {} {0.540015267742 0.627905409067 0.488176153079} H27 57 1
1 {} {0.598582555328 0.826088088161 0.463238665685} H28 58 1
1 {} {0.601622399201 0.781257528226 0.565223684109} H29 59 1
1 {} {0.567132909321 0.751775974655 0.477777325684} H30 60 1
1 {} {0.650846101226 0.75149145393 0.298967491142} H31 61 1
1 {} {0.694864051537 0.802481359653 0.509527441697} H32 62 1
1 {} {0.651831200147 0.416847275366 0.34566200189} H33 63 1
1 {} {0.679653870058 0.400844903549 0.497555545972} H34 64 1
1 {} {0.533345951804 0.288973930045 0.404154911985} H35 65 1
1 {} {0.566942343004 0.363767952163 0.291553939041} H36 66 1
1 {} {0.532614130347 0.414389959626 0.574011869599} H37 67 1
1 {} {0.553498995699 0.296141706027 0.577993346178} H38 68 1
1 {} {0.61171191542 0.433872416463 0.667885636089} H39 69 1
1 {} {0.632501302377 0.356165913105 0.667007221276} H40 70 1
1 {} {0.634326496244 0.268632476688 0.288695142437} H41 71 1
1 {} {0.61894810647 0.219435949575 0.373558372925} 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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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
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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