iterations/neb0_image05_iter29.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 {} {0.213043829405 0.527266942272 0.32258436934} C1 1 1
14 {} {0.266939104331 0.490211763576 0.280791170788} Si1 2 1
14 {} {0.166340134799 0.535701909913 0.241632984128} Si2 3 1
8 {} {0.279524922854 0.523108743264 0.182855635823} O1 4 1
8 {} {0.306796910226 0.510649328212 0.351836097837} O2 5 1
6 {} {0.264951556236 0.39702442065 0.273878566321} C2 6 1
6 {} {0.134785451293 0.455982531305 0.223899365441} C3 7 1
8 {} {0.190761694025 0.561672614801 0.147331316003} O3 8 1
8 {} {0.13095813089 0.596736964568 0.268773696155} O4 9 1
14 {} {0.358302278294 0.539528652134 0.356910159801} Si3 10 1
7 {} {0.392855285242 0.476318937987 0.39848852597} N1 11 1
14 {} {0.446959127062 0.474735679495 0.356187972815} Si4 12 1
14 {} {0.372650601708 0.422226212751 0.481520600681} Si5 13 1
7 {} {0.343564918413 0.460139649955 0.566918828141} N2 14 1
7 {} {0.467240494927 0.555617017884 0.359943017655} N3 15 1
1 {} {0.201403159132 0.498674931337 0.381063030557} H1 16 1
1 {} {0.220886106145 0.578118506356 0.346704413988} H2 17 1
1 {} {0.254051802012 0.543466422032 0.152194520072} H3 18 1
1 {} {0.25977994672 0.373995708445 0.33969692708} H4 19 1
1 {} {0.296670580262 0.378000875189 0.247099433934} H5 20 1
1 {} {0.238172556852 0.380022891876 0.229119823598} H6 21 1
1 {} {0.108269771788 0.462268822249 0.173864147586} H7 22 1
1 {} {0.119228375866 0.438319505455 0.286106842731} H8 23 1
1 {} {0.15715058651 0.416124544829 0.20029020226} H9 24 1
1 {} {0.172225198069 0.584734918026 0.104173980264} H10 25 1
1 {} {0.102574509904 0.584340310854 0.29479315609} H11 26 1
1 {} {0.374735353238 0.559460798066 0.267053488355} H12 27 1
1 {} {0.357264154076 0.598371047402 0.418092387488} H13 28 1
1 {} {0.471599853997 0.423237586458 0.409766392907} H14 29 1
1 {} {0.449440691804 0.456421828079 0.259614397309} H15 30 1
1 {} {0.341248503341 0.373096348095 0.441091093674} H16 31 1
1 {} {0.412256935917 0.388102711393 0.520529759447} H17 32 1
1 {} {0.311966057508 0.476660717239 0.555745913238} H18 33 1
1 {} {0.359586122958 0.490647247211 0.61076128545} H19 34 1
1 {} {0.49198035808 0.568855117472 0.316739111618} H20 35 1
1 {} {0.472334263037 0.577279239046 0.420540859284} H21 36 1
6 {} {0.6478130802 0.638913840799 0.489970763949} C4 37 1
14 {} {0.608435862031 0.575130620574 0.443061782327} Si6 38 1
14 {} {0.644922171379 0.725435821489 0.445050963049} Si7 39 1
8 {} {0.604890881409 0.58326794001 0.33336636129} O5 40 1
8 {} {0.627656464589 0.499996004006 0.466401407466} O6 41 1
6 {} {0.551968643714 0.58124698462 0.49414010275} C5 42 1
6 {} {0.597277693347 0.77570330547 0.489888289746} C6 43 1
8 {} {0.640519059718 0.714456252315 0.334632096786} O7 44 1
8 {} {0.69251993139 0.766738043184 0.460674519047} O8 45 1
14 {} {0.638067659989 0.422065891994 0.438500985717} Si8 46 1
7 {} {0.592717678194 0.369962532434 0.456737965394} N4 47 1
14 {} {0.573125741884 0.320652650687 0.368064219323} Si9 48 1
14 {} {0.567952751708 0.366556777069 0.563012953337} Si10 49 1
7 {} {0.603284348164 0.385398909376 0.64969116229} N5 50 1
7 {} {0.60804617523 0.257880359165 0.330576696912} N6 51 1
1 {} {0.643198928507 0.640114012588 0.562945438872} H22 52 1
1 {} {0.681852574455 0.620185426175 0.477573860708} H23 53 1
1 {} {0.617554752295 0.625178765144 0.310782163039} H24 54 1
1 {} {0.551857074968 0.571900209763 0.566402676581} H25 55 1
1 {} {0.531292036765 0.542673527176 0.462227519195} H26 56 1
1 {} {0.536750016337 0.630516821532 0.481434047394} H27 57 1
1 {} {0.596511401852 0.826120088404 0.460472457345} H28 58 1
1 {} {0.599327496933 0.78125245286 0.562823581686} H29 59 1
1 {} {0.565198193493 0.751573032237 0.4747174715} H30 60 1
1 {} {0.648571858859 0.751803307494 0.296616841781} H31 61 1
1 {} {0.692831212547 0.801690529585 0.505416122538} H32 62 1
1 {} {0.649550072854 0.417122278417 0.34178847051} H33 63 1
1 {} {0.67726164882 0.401824295634 0.493395727907} H34 64 1
1 {} {0.531382937674 0.288786973508 0.401083373969} H35 65 1
1 {} {0.564975051723 0.363596816615 0.288654093465} H36 66 1
1 {} {0.530756542503 0.415954938049 0.569715134315} H37 67 1
1 {} {0.550837491484 0.297106823081 0.574866269236} H38 68 1
1 {} {0.609714240246 0.43398330704 0.665051386785} H39 69 1
1 {} {0.630251191672 0.35621778185 0.663241275687} H40 70 1
1 {} {0.632703404348 0.269068558 0.2864414604} H41 71 1
1 {} {0.617602252945 0.220105633056 0.371795027157} 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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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