iterations/neb0_image03_iter40.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_image03
@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 {} {0.211515910137 0.528638566239 0.313291111601} C1 1 1
14 {} {0.263115538699 0.486465738586 0.276644894942} Si1 2 1
14 {} {0.165849829878 0.534033295193 0.232620685631} Si2 3 1
8 {} {0.269216667218 0.496878299276 0.161702687538} O1 4 1
8 {} {0.306963410363 0.510995799804 0.333909048582} O2 5 1
6 {} {0.259203598106 0.394487028146 0.275290662422} C2 6 1
6 {} {0.130609905617 0.457816250987 0.216379796334} C3 7 1
8 {} {0.189621479096 0.563782858955 0.139811909041} O3 8 1
8 {} {0.133072071829 0.592480008678 0.278180601519} O4 9 1
14 {} {0.357075537779 0.544993788706 0.359043318487} Si3 10 1
7 {} {0.38916052996 0.479353180382 0.397365340671} N1 11 1
14 {} {0.435562229254 0.465362794625 0.326952175305} Si4 12 1
14 {} {0.370230790761 0.421321511734 0.477630940468} Si5 13 1
7 {} {0.336703624668 0.453951465845 0.56258720312} N2 14 1
7 {} {0.440655674846 0.555288200449 0.307594753989} N3 15 1
1 {} {0.199412078017 0.500861520799 0.371233579156} H1 16 1
1 {} {0.221882509267 0.580152792911 0.331281921257} H2 17 1
1 {} {0.252192988462 0.544082302279 0.138418663709} H3 18 1
1 {} {0.253033636675 0.365394456677 0.335151508176} H4 19 1
1 {} {0.289949622136 0.371676129585 0.249851426122} H5 20 1
1 {} {0.232649636273 0.382266802249 0.22795252335} H6 21 1
1 {} {0.104983387555 0.469483631504 0.165312252438} H7 22 1
1 {} {0.113147111983 0.444576164482 0.279475385221} H8 23 1
1 {} {0.150640807325 0.414153408698 0.195018670151} H9 24 1
1 {} {0.167296735242 0.587067437222 0.104049019171} H10 25 1
1 {} {0.102229969829 0.578694244652 0.292357675584} H11 26 1
1 {} {0.37372049039 0.566316638508 0.276946921497} H12 27 1
1 {} {0.353511396666 0.598534121588 0.41870276948} H13 28 1
1 {} {0.467068140568 0.427645494204 0.38807298276} H14 29 1
1 {} {0.440575216255 0.438614974748 0.240520509397} H15 30 1
1 {} {0.340069942723 0.373664615553 0.432695865318} H16 31 1
1 {} {0.410292831689 0.385513838556 0.510248188573} H17 32 1
1 {} {0.306842431234 0.474179278647 0.545723312223} H18 33 1
1 {} {0.351262760221 0.49527587591 0.602244388998} H19 34 1
1 {} {0.488011833637 0.557679429153 0.3063057357} H20 35 1
1 {} {0.43684317244 0.581466496653 0.365538295315} H21 36 1
6 {} {0.657944157608 0.644780326632 0.493448127066} C4 37 1
14 {} {0.619766935537 0.581330316346 0.458718810993} Si6 38 1
14 {} {0.651886078742 0.728567487576 0.446676888353} Si7 39 1
8 {} {0.592614011634 0.590366437524 0.350195736216} O5 40 1
8 {} {0.64409928305 0.507019016535 0.474902648031} O6 41 1
6 {} {0.572399284666 0.58290206438 0.542067649745} C5 42 1
6 {} {0.601928080694 0.778079186213 0.493294713539} C6 43 1
8 {} {0.660768064177 0.709321458137 0.336207323106} O7 44 1
8 {} {0.696614037682 0.776182773342 0.467672005968} O8 45 1
14 {} {0.642499086898 0.425113227193 0.452886977007} Si8 46 1
7 {} {0.596999453213 0.37125849177 0.465984935888} N4 47 1
14 {} {0.577906165011 0.31986747128 0.377655044586} Si9 48 1
14 {} {0.563701385226 0.360551149768 0.556015350707} Si10 49 1
7 {} {0.617682095098 0.389054720538 0.660127470141} N5 50 1
7 {} {0.600985467081 0.261154118772 0.322769480143} N6 51 1
1 {} {0.65052844679 0.64134898243 0.565716404736} H22 52 1
1 {} {0.692875233984 0.633924196309 0.480648753113} H23 53 1
1 {} {0.617687641377 0.621480683247 0.313683542485} H24 54 1
1 {} {0.563769524957 0.586510935173 0.617443828066} H25 55 1
1 {} {0.568825232513 0.524292792211 0.509529394462} H26 56 1
1 {} {0.545827813732 0.620688165155 0.501681200012} H27 57 1
1 {} {0.598824210422 0.82856900465 0.462361430849} H28 58 1
1 {} {0.602917187255 0.785085803162 0.567486207527} H29 59 1
1 {} {0.568592559625 0.755662768833 0.482408229804} H30 60 1
1 {} {0.654213622235 0.753271380136 0.293423469527} H31 61 1
1 {} {0.695437961371 0.80749235913 0.511717221242} H32 62 1
1 {} {0.651281969086 0.419534668402 0.351334944993} H33 63 1
1 {} {0.683069193696 0.404888099815 0.506735296763} H34 64 1
1 {} {0.53291545372 0.297370331405 0.409955077705} H35 65 1
1 {} {0.566174545099 0.36706791332 0.299093963949} H36 66 1
1 {} {0.528113188279 0.407763022342 0.591766130907} H37 67 1
1 {} {0.557843326003 0.286896616822 0.58651999588} H38 68 1
1 {} {0.607375879079 0.4290529345 0.66597832981} H39 69 1
1 {} {0.628197290124 0.364669322809 0.672345947347} H40 70 1
1 {} {0.628399066448 0.270637188898 0.281126298601} H41 71 1
1 {} {0.61284248993 0.212396443839 0.364121478641} 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 {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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