./iterations/neb0_image05_iter13.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_image05
@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 {} {0.21287269156 0.527287598647 0.322438960586} C1 1 1
14 {} {0.266805536954 0.49030627299 0.280650927275} Si1 2 1
14 {} {0.166184813108 0.535759312461 0.241454403282} Si2 3 1
8 {} {0.279412662786 0.52340175007 0.182851480048} O1 4 1
8 {} {0.306775420928 0.510588664718 0.351593833882} O2 5 1
6 {} {0.264840100663 0.397120426845 0.273596438365} C2 6 1
6 {} {0.134644273569 0.456049855879 0.223712495151} C3 7 1
8 {} {0.190661067601 0.561617605863 0.147182201175} O3 8 1
8 {} {0.13083735107 0.596871170104 0.268372057986} O4 9 1
14 {} {0.358266321074 0.53948473825 0.356704401717} Si3 10 1
7 {} {0.392952734642 0.476565716306 0.398366701143} N1 11 1
14 {} {0.447181767443 0.474847820721 0.357080888118} Si4 12 1
14 {} {0.372607160814 0.422409153641 0.481186869713} Si5 13 1
7 {} {0.343497037351 0.460195472091 0.56653991395} N2 14 1
7 {} {0.46867666698 0.554833444979 0.362494106936} N3 15 1
1 {} {0.201268284718 0.498667695585 0.380916283629} H1 16 1
1 {} {0.220719788778 0.578114920504 0.346617017416} H2 17 1
1 {} {0.253884388869 0.543502556591 0.152083122297} H3 18 1
1 {} {0.259689434759 0.374134333749 0.339437220955} H4 19 1
1 {} {0.296560865635 0.378086830965 0.2468452063} H5 20 1
1 {} {0.238065134976 0.380010466231 0.228908411315} H6 21 1
1 {} {0.108127844556 0.462249070177 0.173655488243} H7 22 1
1 {} {0.119107498316 0.438306758435 0.285897543131} H8 23 1
1 {} {0.157050872904 0.416250814859 0.200085468252} H9 24 1
1 {} {0.172178044643 0.584706921237 0.10395012669} H10 25 1
1 {} {0.102453973435 0.584543059475 0.294457542805} H11 26 1
1 {} {0.374647979412 0.559470193657 0.266838241776} H12 27 1
1 {} {0.357135174919 0.598329271975 0.417731606334} H13 28 1
1 {} {0.471470026385 0.422780361228 0.409983077924} H14 29 1
1 {} {0.449566135669 0.457586554246 0.26055318867} H15 30 1
1 {} {0.341157243445 0.373231999851 0.440841563197} H16 31 1
1 {} {0.412101631238 0.388138657589 0.52037964358} H17 32 1
1 {} {0.311889094191 0.476680176799 0.555574988759} H18 33 1
1 {} {0.359507476566 0.490587578719 0.610514105741} H19 34 1
1 {} {0.492188903481 0.569605237951 0.317704917278} H20 35 1
1 {} {0.474533851555 0.576947245108 0.42239766407} H21 36 1
6 {} {0.647375337082 0.638573959319 0.49019422582} C4 37 1
14 {} {0.6079972025 0.574784492853 0.442517182026} Si6 38 1
14 {} {0.644969309988 0.725200137656 0.44537235469} Si7 39 1
8 {} {0.605421221097 0.583026000499 0.332787733831} O5 40 1
8 {} {0.627533937836 0.499958788243 0.466595738803} O6 41 1
6 {} {0.551225035301 0.581065180336 0.492237734088} C5 42 1
6 {} {0.597388205476 0.77564727533 0.490104723936} C6 43 1
8 {} {0.640628711993 0.714428029421 0.334896260225} O7 44 1
8 {} {0.692592865808 0.766548346401 0.461028825442} O8 45 1
14 {} {0.638123313738 0.422087255344 0.438692348129} Si8 46 1
7 {} {0.592835136074 0.369916417506 0.456931378177} N4 47 1
14 {} {0.573302644862 0.320597763267 0.368331687491} Si9 48 1
14 {} {0.568048404028 0.366586026608 0.56305072617} Si10 49 1
7 {} {0.603357142289 0.385339041212 0.650159849424} N5 50 1
7 {} {0.608257010641 0.257962330758 0.330965230264} N6 51 1
1 {} {0.643193805738 0.640070366569 0.56326339189} H22 52 1
1 {} {0.68141764601 0.619787081869 0.477770469979} H23 53 1
1 {} {0.617843517004 0.625312702048 0.310875339561} H24 54 1
1 {} {0.551064102141 0.571004395611 0.564226077877} H25 55 1
1 {} {0.529638377286 0.543684619405 0.460424760989} H26 56 1
1 {} {0.536461986881 0.630720092533 0.480719043963} H27 57 1
1 {} {0.596624180766 0.826073017905 0.460697076582} H28 58 1
1 {} {0.599436957984 0.781164735318 0.563045664398} H29 59 1
1 {} {0.565318177621 0.751493822018 0.474903860773} H30 60 1
1 {} {0.64868730423 0.751811145385 0.296945384343} H31 61 1
1 {} {0.692931391185 0.801588739485 0.505654993494} H32 62 1
1 {} {0.649684434599 0.417042001138 0.341954947444} H33 63 1
1 {} {0.677325183853 0.401737819183 0.493512266722} H34 64 1
1 {} {0.531490266317 0.28869765661 0.401189555274} H35 65 1
1 {} {0.565088078044 0.363538469392 0.288771922569} H36 66 1
1 {} {0.530944179335 0.415985468343 0.569645718236} H37 67 1
1 {} {0.550943890201 0.297139268787 0.575070930655} H38 68 1
1 {} {0.609925086347 0.433960552185 0.665253148095} H39 69 1
1 {} {0.630395370579 0.35622260611 0.663428302779} H40 70 1
1 {} {0.632880832735 0.269055098371 0.286776251623} H41 71 1
1 {} {0.617808352543 0.220222537459 0.372214930217} 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
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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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
@end
@data
@end