iterations/neb0_image02_iter22.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_image02
@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 {} {0.205085482944 0.528735998803 0.309826235667} C1 1 1
14 {} {0.259023378751 0.491741720493 0.268059275546} Si1 2 1
14 {} {0.158371982402 0.537203956202 0.22887170129} Si2 3 1
8 {} {0.271621049389 0.524820863792 0.170241793398} O1 4 1
8 {} {0.299019938434 0.511979048759 0.338964380065} O2 5 1
6 {} {0.257052113898 0.398557813119 0.261036005126} C2 6 1
6 {} {0.12684613897 0.457478021838 0.211105386743} C3 7 1
8 {} {0.182860535389 0.562964026821 0.134541487598} O3 8 1
8 {} {0.123049294337 0.598372438409 0.255816477042} O4 9 1
14 {} {0.350501019234 0.540922386683 0.344105761703} Si3 10 1
7 {} {0.385244471574 0.478035927558 0.385744020132} N1 11 1
14 {} {0.439656258108 0.476426472723 0.344808788953} Si4 12 1
14 {} {0.364876933897 0.423836593527 0.468519329489} Si5 13 1
7 {} {0.33571165334 0.461587756067 0.553934800657} N2 14 1
7 {} {0.461632975859 0.556132571458 0.350958661935} N3 15 1
1 {} {0.193481663181 0.500109244532 0.368307574487} H1 16 1
1 {} {0.212943764678 0.579571462342 0.333986225706} H2 17 1
1 {} {0.246108091466 0.544942006857 0.139457722191} H3 18 1
1 {} {0.25189573439 0.375538542699 0.326852806283} H4 19 1
1 {} {0.288769540864 0.379523305857 0.234270628661} H5 20 1
1 {} {0.230281822198 0.381468444274 0.216321557309} H6 21 1
1 {} {0.100338560038 0.463691276114 0.161036368144} H7 22 1
1 {} {0.111305663187 0.43974231627 0.273285315285} H8 23 1
1 {} {0.14926113386 0.417682136217 0.187486083894} H9 24 1
1 {} {0.164382952392 0.58613402939 0.0913702682948} H10 25 1
1 {} {0.0946688925525 0.585975788127 0.281874189038} H11 26 1
1 {} {0.366888695562 0.560932155557 0.254216966599} H12 27 1
1 {} {0.34935655343 0.599797790325 0.40516770298} H13 28 1
1 {} {0.463667968367 0.424023686864 0.397406001166} H14 29 1
1 {} {0.441769761194 0.459092537361 0.248016096776} H15 30 1
1 {} {0.333406292391 0.374686054847 0.428247806841} H16 31 1
1 {} {0.404339999921 0.389557402871 0.507801347342} H17 32 1
1 {} {0.304096289301 0.478082042919 0.542940819751} H18 33 1
1 {} {0.351701751846 0.492034027324 0.597907585103} H19 34 1
1 {} {0.484521186097 0.571095083065 0.305023812335} H20 35 1
1 {} {0.467425004554 0.578350846177 0.410866788077} H21 36 1
6 {} {0.655110046256 0.637114203424 0.502814304595} C4 37 1
14 {} {0.615618281514 0.573273423437 0.454967146955} Si6 38 1
14 {} {0.652720234638 0.72375709416 0.457973830012} Si7 39 1
8 {} {0.613264569166 0.581576464504 0.345330059254} O5 40 1
8 {} {0.635354240207 0.498540108102 0.479211781706} O6 41 1
6 {} {0.558543079515 0.5794119904 0.504126728842} C5 42 1
6 {} {0.605161180055 0.774232170938 0.502732888275} C6 43 1
8 {} {0.648419731527 0.713005763691 0.347513006003} O7 44 1
8 {} {0.700345656368 0.765161232191 0.473583377076} O8 45 1
14 {} {0.645957503552 0.420674913189 0.451325486906} Si8 46 1
7 {} {0.600625468487 0.3684501869 0.469385227136} N4 47 1
14 {} {0.581065191412 0.319263721495 0.380879843026} Si9 48 1
14 {} {0.575916061219 0.365118096598 0.575865367955} Si10 49 1
7 {} {0.611174591848 0.38393532947 0.662728761485} N5 50 1
7 {} {0.616027454913 0.256524653799 0.343530908767} N6 51 1
1 {} {0.650985528538 0.638646867598 0.575896699303} H22 52 1
1 {} {0.689185227781 0.618372032101 0.490357598473} H23 53 1
1 {} {0.625626305502 0.623894917138 0.32346162374} H24 54 1
1 {} {0.558653719161 0.569499542463 0.57628118429} H25 55 1
1 {} {0.536521086538 0.542418843067 0.472302321108} H26 56 1
1 {} {0.544084518242 0.629355395942 0.493175541446} H27 57 1
1 {} {0.604406887945 0.824649807848 0.473304469355} H28 58 1
1 {} {0.607208757844 0.779761995972 0.575672862235} H29 59 1
1 {} {0.57309706827 0.750074167182 0.487526631829} H30 60 1
1 {} {0.65647546488 0.750377888684 0.309551980902} H31 61 1
1 {} {0.700701474714 0.800175519354 0.518255617386} H32 62 1
1 {} {0.65745735729 0.41559553946 0.35457643775} H33 63 1
1 {} {0.685114235414 0.400290145816 0.506137141085} H34 64 1
1 {} {0.539288823368 0.287321707093 0.41378683095} H35 65 1
1 {} {0.572883241567 0.362124275689 0.301371362498} H36 66 1
1 {} {0.53871014354 0.414502979693 0.582209221049} H37 67 1
1 {} {0.558748612804 0.295685120211 0.587664532299} H38 68 1
1 {} {0.617680952814 0.432479719977 0.677807669316} H39 69 1
1 {} {0.638132875864 0.354843422756 0.676014009304} H40 70 1
1 {} {0.640664830803 0.267625056722 0.299306806813} H41 71 1
1 {} {0.625582906262 0.218742867264 0.384801093496} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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 {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end