iterations/neb0_image09_iter65.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_image09
@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 {} {0.226143201576 0.524343373095 0.348061588723} C1 1 1
14 {} {0.278179334619 0.48651723438 0.307147945734} Si1 2 1
14 {} {0.180966245423 0.533710995583 0.26764136578} Si2 3 1
8 {} {0.294050337144 0.51529582693 0.208553710752} O1 4 1
8 {} {0.30939403829 0.516985415349 0.39130737473} O2 5 1
6 {} {0.281452750551 0.393590131782 0.301974916425} C2 6 1
6 {} {0.151283256079 0.452896072545 0.249926877116} C3 7 1
8 {} {0.206883975502 0.561440906174 0.175795214472} O3 8 1
8 {} {0.145705460049 0.593770815209 0.297123599703} O4 9 1
14 {} {0.363464190081 0.531660286237 0.382804411986} Si3 10 1
7 {} {0.390250414229 0.453657113898 0.397049272694} N1 11 1
14 {} {0.438013166987 0.463659212551 0.316363603749} Si4 12 1
14 {} {0.383057076844 0.410989658749 0.504289070211} Si5 13 1
7 {} {0.359418737555 0.456638495338 0.590490034667} N2 14 1
7 {} {0.422037319597 0.53713504125 0.253741753927} N3 15 1
1 {} {0.217248446087 0.495616307073 0.407890912416} H1 16 1
1 {} {0.237909184632 0.573605305782 0.371038389143} H2 17 1
1 {} {0.270985011722 0.540901962468 0.177109248628} H3 18 1
1 {} {0.276275627177 0.370479853835 0.367720280283} H4 19 1
1 {} {0.313451267049 0.375244179802 0.275459804887} H5 20 1
1 {} {0.255129067582 0.375521867867 0.256490584133} H6 21 1
1 {} {0.124747061366 0.458898990446 0.2000094198} H7 22 1
1 {} {0.136011929449 0.43631084109 0.312940144546} H8 23 1
1 {} {0.173666450747 0.412660319229 0.227376054711} H9 24 1
1 {} {0.188280375924 0.58289403637 0.131350983353} H10 25 1
1 {} {0.118325523678 0.57876788964 0.324764244688} H11 26 1
1 {} {0.369109092743 0.557416069604 0.273294086485} H12 27 1
1 {} {0.376359167144 0.58491423014 0.439829184355} H13 28 1
1 {} {0.479871809175 0.471420826289 0.372687965913} H14 29 1
1 {} {0.439011977004 0.390314241769 0.255835323193} H15 30 1
1 {} {0.352854146257 0.3567406788 0.488192525199} H16 31 1
1 {} {0.425634184989 0.387868282117 0.541635076145} H17 32 1
1 {} {0.3279599237 0.473452296128 0.587471016893} H18 33 1
1 {} {0.375821362701 0.485002447332 0.635451232609} H19 34 1
1 {} {0.436879585868 0.579138694569 0.292917306758} H20 35 1
1 {} {0.355928413462 0.616141728698 0.265034648086} H21 36 1
6 {} {0.665515815724 0.652437582228 0.464996114347} C4 37 1
14 {} {0.619378831432 0.579902887519 0.447206948605} Si6 38 1
14 {} {0.640359493969 0.734938289214 0.415416994564} Si7 39 1
8 {} {0.579388041659 0.597566275072 0.367200922784} O5 40 1
8 {} {0.639162527258 0.499821297721 0.438033495516} O6 41 1
6 {} {0.584681233515 0.576389495111 0.56007622684} C5 42 1
6 {} {0.585626145349 0.773144176453 0.461935686242} C6 43 1
8 {} {0.629638271177 0.721414368797 0.308085765211} O7 44 1
8 {} {0.677372098365 0.796169000531 0.422298115261} O8 45 1
14 {} {0.628472965679 0.422220843019 0.412951013373} Si8 46 1
7 {} {0.577892123668 0.378385300664 0.432119868181} N4 47 1
14 {} {0.557447025745 0.325870325333 0.344201786885} Si9 48 1
14 {} {0.554929632347 0.368406939432 0.540325361877} Si10 49 1
7 {} {0.592183260899 0.38468665675 0.625238887138} N5 50 1
7 {} {0.590785195366 0.261645983062 0.303266163671} N6 51 1
1 {} {0.660526365751 0.656623139123 0.537531153777} H22 52 1
1 {} {0.701670211174 0.659891489104 0.471886331849} H23 53 1
1 {} {0.587702615639 0.620946275485 0.309577207236} H24 54 1
1 {} {0.598237224155 0.618569139632 0.600979868459} H25 55 1
1 {} {0.588543434477 0.532320341348 0.612202542973} H26 56 1
1 {} {0.550107320674 0.573177146657 0.533166048461} H27 57 1
1 {} {0.582661003471 0.823236000389 0.431829652965} H28 58 1
1 {} {0.584248639005 0.782231912281 0.533944928271} H29 59 1
1 {} {0.553455073876 0.749822631743 0.445202596228} H30 60 1
1 {} {0.63070481966 0.756139513389 0.263236074282} H31 61 1
1 {} {0.679619302399 0.818255572045 0.479100537907} H32 62 1
1 {} {0.633238471077 0.414652321568 0.314476823236} H33 63 1
1 {} {0.664428534714 0.391814770493 0.464438075935} H34 64 1
1 {} {0.515796790628 0.291601212033 0.375355211287} H35 65 1
1 {} {0.548091315249 0.36710941705 0.263565220895} H36 66 1
1 {} {0.51915744053 0.417990165219 0.561730186109} H37 67 1
1 {} {0.53585567269 0.29884507862 0.548130448698} H38 68 1
1 {} {0.594251073799 0.433028474625 0.643158953785} H39 69 1
1 {} {0.619910797209 0.359151827265 0.641493214168} H40 70 1
1 {} {0.615126821257 0.271900088871 0.257934799953} H41 71 1
1 {} {0.599753192224 0.221395661969 0.340745525373} 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
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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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@data
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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
@end
@data
@end