iterations/neb0_image03_iter61.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 {} {0.208292590686 0.528099117758 0.313581174321} C1 1 1
14 {} {0.261975959293 0.490292511676 0.271978133424} Si1 2 1
14 {} {0.161522229662 0.536587335572 0.2331975434} Si2 3 1
8 {} {0.273890760801 0.520461013055 0.17223496008} O1 4 1
8 {} {0.302034280811 0.511939517353 0.342000030747} O2 5 1
6 {} {0.25948555356 0.397106125827 0.266609751102} C2 6 1
6 {} {0.129569103731 0.457273302974 0.215286032539} C3 7 1
8 {} {0.18571428371 0.562917560557 0.138849869809} O3 8 1
8 {} {0.12641841953 0.59755600528 0.262197655645} O4 9 1
14 {} {0.353344746963 0.540700723945 0.348916039583} Si3 10 1
7 {} {0.387798773093 0.477619185983 0.390298201614} N1 11 1
14 {} {0.441411107308 0.474892958195 0.346206759904} Si4 12 1
14 {} {0.367666641704 0.423264819045 0.472792472452} Si5 13 1
7 {} {0.338194897152 0.460387156762 0.558613236418} N2 14 1
7 {} {0.461372431283 0.555845372671 0.348221123953} N3 15 1
1 {} {0.196626669186 0.500141140718 0.372589245435} H1 16 1
1 {} {0.216240143886 0.579028054942 0.337203215531} H2 17 1
1 {} {0.248974046793 0.543723600286 0.143280718398} H3 18 1
1 {} {0.253983783556 0.373803875964 0.332164773396} H4 19 1
1 {} {0.291082572567 0.377782905436 0.23968607623} H5 20 1
1 {} {0.232667492622 0.380813067565 0.221379541134} H6 21 1
1 {} {0.103213140898 0.464073087979 0.165085072314} H7 22 1
1 {} {0.113689885835 0.440108366792 0.277387906976} H8 23 1
1 {} {0.151435010844 0.416751883664 0.191900530182} H9 24 1
1 {} {0.166931070312 0.58610511305 0.0961995929635} H10 25 1
1 {} {0.0978593803595 0.584402362078 0.286782904379} H11 26 1
1 {} {0.370109057123 0.561637137275 0.260120501431} H12 27 1
1 {} {0.351849834458 0.599096877191 0.411073510288} H13 28 1
1 {} {0.466401839385 0.424138524722 0.39899331385} H14 29 1
1 {} {0.443157101707 0.455009749321 0.250275102677} H15 30 1
1 {} {0.336262225711 0.373736183897 0.432494208997} H16 31 1
1 {} {0.407220507441 0.388687650771 0.512007658552} H17 32 1
1 {} {0.306598369147 0.476776241664 0.546479502903} H18 33 1
1 {} {0.353746828953 0.491822629599 0.60172708832} H19 34 1
1 {} {0.487166824888 0.568496489186 0.307451550482} H20 35 1
1 {} {0.464803492213 0.578955817976 0.408302644321} H21 36 1
6 {} {0.653906166901 0.638746067336 0.498270941618} C4 37 1
14 {} {0.614105809259 0.574759789774 0.452735256328} Si6 38 1
14 {} {0.650693306584 0.725193864975 0.453024365049} Si7 39 1
8 {} {0.608401128866 0.583321199293 0.343545889331} O5 40 1
8 {} {0.63436171433 0.500052572774 0.47528553704} O6 41 1
6 {} {0.557956889545 0.579776127643 0.505330619232} C5 42 1
6 {} {0.602583451369 0.775160330124 0.497299834558} C6 43 1
8 {} {0.647520223946 0.71329492259 0.342627408953} O7 44 1
8 {} {0.697917345081 0.767529670906 0.469334023631} O8 45 1
14 {} {0.643530843267 0.421587031324 0.447667350192} Si8 46 1
7 {} {0.597923231527 0.369615419881 0.465386912692} N4 47 1
14 {} {0.578033727949 0.32043742801 0.376329097489} Si9 48 1
14 {} {0.572799184401 0.365065340458 0.571044307317} Si10 49 1
7 {} {0.607945275322 0.384755883042 0.65657677565} N5 50 1
7 {} {0.612257680706 0.256766919009 0.337588859102} N6 51 1
1 {} {0.649335623978 0.639983580603 0.571240878738} H22 52 1
1 {} {0.688234536813 0.621019132096 0.485824070438} H23 53 1
1 {} {0.622127014528 0.623738816284 0.319260549386} H24 54 1
1 {} {0.558334964861 0.572468037473 0.578099767934} H25 55 1
1 {} {0.537417062449 0.540001155891 0.475458292952} H26 56 1
1 {} {0.541990680387 0.628128375055 0.491052560825} H27 57 1
1 {} {0.601553631872 0.82571596558 0.468307220234} H28 58 1
1 {} {0.604857251003 0.780813156376 0.570235937103} H29 59 1
1 {} {0.570422348623 0.750963161359 0.482960118375} H30 60 1
1 {} {0.654096978104 0.750956081974 0.30419983015} H31 61 1
1 {} {0.697886417298 0.802266473434 0.514631172026} H32 62 1
1 {} {0.654559306506 0.416304269576 0.350891356211} H33 63 1
1 {} {0.68261520921 0.401011715913 0.502649418618} H34 64 1
1 {} {0.536240364476 0.289212382319 0.410622601729} H35 65 1
1 {} {0.569857269942 0.36371030504 0.297786029159} H36 66 1
1 {} {0.53498135473 0.413464151052 0.57984110736} H37 67 1
1 {} {0.556439578834 0.295199144492 0.584019785991} H38 68 1
1 {} {0.614112333622 0.43458735793 0.673960921118} H39 69 1
1 {} {0.635959400885 0.35480420654 0.67247816443} H40 70 1
1 {} {0.636607291856 0.268290606841 0.293369716261} H41 71 1
1 {} {0.62140240028 0.21856851488 0.377303752744} 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 {{}}
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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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