iterations/neb0_image08_iter75.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_image08
@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 {} {0.218048398978 0.525807506408 0.33229950741} C1 1 1
14 {} {0.271833293932 0.488182209905 0.291531041008} Si1 2 1
14 {} {0.171844205079 0.53484571515 0.251455574464} Si2 3 1
8 {} {0.285230702527 0.523202517735 0.195257310738} O1 4 1
8 {} {0.313647125816 0.504907487988 0.365457398693} O2 5 1
6 {} {0.270525151217 0.396042798105 0.28282116024} C2 6 1
6 {} {0.140076769297 0.454925402062 0.23333328523} C3 7 1
8 {} {0.196160834733 0.560045749722 0.15569359004} O3 8 1
8 {} {0.135679551999 0.595880274573 0.275912703489} O4 9 1
14 {} {0.36490995962 0.54275404784 0.370881654686} Si3 10 1
7 {} {0.401638558866 0.477750503214 0.413309798301} N1 11 1
14 {} {0.459212304979 0.482227412829 0.370474721786} Si4 12 1
14 {} {0.377606007704 0.420981513418 0.496118902126} Si5 13 1
7 {} {0.348484339919 0.46346790639 0.577811848467} N2 14 1
7 {} {0.477031279049 0.567568039522 0.394084266712} N3 15 1
1 {} {0.206351996808 0.497186782341 0.391057389098} H1 16 1
1 {} {0.225865567495 0.577153277886 0.35614273459} H2 17 1
1 {} {0.259848994365 0.542636849388 0.162557247781} H3 18 1
1 {} {0.265859620967 0.373708918373 0.348746784632} H4 19 1
1 {} {0.302471789084 0.378167989211 0.256712355783} H5 20 1
1 {} {0.244416362681 0.378287735249 0.238907884945} H6 21 1
1 {} {0.113496654126 0.460077529423 0.182722426092} H7 22 1
1 {} {0.124860862769 0.436423925341 0.295654459936} H8 23 1
1 {} {0.163369120775 0.415923726399 0.209743056581} H9 24 1
1 {} {0.178507223441 0.583620733175 0.113258903294} H10 25 1
1 {} {0.107997476199 0.584925761459 0.304169974673} H11 26 1
1 {} {0.369010186174 0.555985758887 0.278505581377} H12 27 1
1 {} {0.362046248371 0.59545942945 0.42696807773} H13 28 1
1 {} {0.476249066929 0.412095370023 0.42378156836} H14 29 1
1 {} {0.45738906703 0.48157738131 0.285104653692} H15 30 1
1 {} {0.346690667561 0.371317766542 0.445436853062} H16 31 1
1 {} {0.420589484131 0.387471842714 0.526815811441} H17 32 1
1 {} {0.316190163867 0.473976434407 0.561980611053} H18 33 1
1 {} {0.368710915231 0.488635103185 0.619151311353} H19 34 1
1 {} {0.517654400087 0.569588575245 0.33063354891} H20 35 1
1 {} {0.511018871628 0.541636884367 0.446102498925} H21 36 1
6 {} {0.632335254909 0.653743226919 0.482490720232} C4 37 1
14 {} {0.601060357095 0.576371631037 0.436523577299} Si6 38 1
14 {} {0.633206324916 0.733772228076 0.432153420605} Si7 39 1
8 {} {0.604045012603 0.581802646648 0.317786200523} O5 40 1
8 {} {0.61620353588 0.498614349577 0.448516978111} O6 41 1
6 {} {0.538022262146 0.583781230219 0.474383816381} C5 42 1
6 {} {0.59173014605 0.776558628716 0.481428980494} C6 43 1
8 {} {0.635377976516 0.711572789679 0.326412144971} O7 44 1
8 {} {0.682928853157 0.756848589222 0.453174282461} O8 45 1
14 {} {0.631745079874 0.417154206747 0.429457645822} Si8 46 1
7 {} {0.584983769025 0.369026870407 0.444465272191} N4 47 1
14 {} {0.569158212016 0.323489315452 0.362066172259} Si9 48 1
14 {} {0.562323063085 0.370609555419 0.555406391484} Si10 49 1
7 {} {0.597253367554 0.387769104495 0.640869349466} N5 50 1
7 {} {0.602211070784 0.26029300516 0.322156431418} N6 51 1
1 {} {0.629762843242 0.639510744432 0.556094599438} H22 52 1
1 {} {0.663654984356 0.605431248015 0.450084127492} H23 53 1
1 {} {0.615400353091 0.628674343208 0.301116337176} H24 54 1
1 {} {0.530798921133 0.56187892353 0.542707599482} H25 55 1
1 {} {0.526690673677 0.55285958908 0.421366563989} H26 56 1
1 {} {0.530587648082 0.644062720498 0.469540351798} H27 57 1
1 {} {0.592560907673 0.824842461503 0.450875599333} H28 58 1
1 {} {0.593960200468 0.781118802022 0.5539458234} H29 59 1
1 {} {0.561814086431 0.750049446308 0.465330652508} H30 60 1
1 {} {0.643008044783 0.753037822884 0.292944990318} H31 61 1
1 {} {0.686555022144 0.800886634804 0.494297185274} H32 62 1
1 {} {0.644287437799 0.419933604245 0.331177263198} H33 63 1
1 {} {0.671344347139 0.402391584352 0.482996135213} H34 64 1
1 {} {0.526533999499 0.291815099474 0.392755082398} H35 65 1
1 {} {0.559120382572 0.365891161667 0.27781229687} H36 66 1
1 {} {0.525147603191 0.416374504142 0.555803346782} H37 67 1
1 {} {0.545794579972 0.29947374365 0.564007378666} H38 68 1
1 {} {0.604068970343 0.434632652501 0.656058844794} H39 69 1
1 {} {0.623750182775 0.356535785212 0.651600565352} H40 70 1
1 {} {0.627408521451 0.270067007057 0.278077065967} H41 71 1
1 {} {0.612320627909 0.221980904259 0.363328501704} 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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Type string atom
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@data
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