iterations/neb0_image04_iter64.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_image04
@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 {} {0.211281562806 0.52757163886 0.318694000623} C1 1 1
14 {} {0.264818299705 0.489828902648 0.277153451759} Si1 2 1
14 {} {0.164432190273 0.536079031622 0.238366493046} Si2 3 1
8 {} {0.276952317181 0.520226417843 0.17759099259} O1 4 1
8 {} {0.304292025361 0.51209294076 0.348009515685} O2 5 1
6 {} {0.262881982788 0.396655409708 0.271590462156} C2 6 1
6 {} {0.132824696156 0.456416270975 0.220869217294} C3 7 1
8 {} {0.188563934401 0.562499089288 0.144166768953} O3 8 1
8 {} {0.129089719897 0.596535402846 0.267367751079} O4 9 1
14 {} {0.355849716202 0.540392798653 0.353648633319} Si3 10 1
7 {} {0.389977210285 0.476241000598 0.394166993028} N1 11 1
14 {} {0.443002130006 0.474118356576 0.348029594838} Si4 12 1
14 {} {0.370474571655 0.422264328283 0.478100496338} Si5 13 1
7 {} {0.341332694347 0.46002328066 0.563568781024} N2 14 1
7 {} {0.460454462014 0.556411656554 0.345807644747} N3 15 1
1 {} {0.199665010889 0.499463555626 0.377565180461} H1 16 1
1 {} {0.219451252973 0.57839574118 0.342397657212} H2 17 1
1 {} {0.252050267504 0.54311889113 0.148375765825} H3 18 1
1 {} {0.257407438403 0.373336751816 0.337085974484} H4 19 1
1 {} {0.294498861313 0.377342397048 0.244762135691} H5 20 1
1 {} {0.236149847915 0.380094143799 0.226394665425} H6 21 1
1 {} {0.106370108879 0.463064789013 0.170848611784} H7 22 1
1 {} {0.117131024785 0.439309843607 0.283233211137} H8 23 1
1 {} {0.154820335928 0.416013460081 0.19755167172} H9 24 1
1 {} {0.169812525618 0.585695949852 0.101192986656} H10 25 1
1 {} {0.10064181422 0.583055464227 0.292663744838} H11 26 1
1 {} {0.37235668869 0.560550412814 0.264312605482} H12 27 1
1 {} {0.355102939164 0.598586721524 0.415768310856} H13 28 1
1 {} {0.469721216568 0.42636293518 0.403269020359} H14 29 1
1 {} {0.445063135407 0.450794498033 0.253389651993} H15 30 1
1 {} {0.339168787332 0.372637187114 0.438601141119} H16 31 1
1 {} {0.410251441577 0.388562295425 0.51698012423} H17 32 1
1 {} {0.309752084246 0.476309172433 0.552317354128} H18 33 1
1 {} {0.356957108594 0.491075856599 0.607443774184} H19 34 1
1 {} {0.488601104419 0.566890309738 0.310789055663} H20 35 1
1 {} {0.461458461963 0.580555167428 0.405634910937} H21 36 1
6 {} {0.652317515793 0.639679846723 0.493217013606} C4 37 1
14 {} {0.612421731561 0.575433550836 0.449634487096} Si6 38 1
14 {} {0.647685801071 0.726031634816 0.447500073307} Si7 39 1
8 {} {0.604412379312 0.584009155224 0.340811561335} O5 40 1
8 {} {0.632313155493 0.500246536757 0.470443415718} O6 41 1
6 {} {0.557224752727 0.580431141638 0.505581864996} C5 42 1
6 {} {0.599334302367 0.775557788292 0.491898811078} C6 43 1
8 {} {0.643995887701 0.713933548171 0.337156415676} O7 44 1
8 {} {0.694509761196 0.769299715317 0.462870963937} O8 45 1
14 {} {0.640646558716 0.421856403354 0.442520460871} Si8 46 1
7 {} {0.594698960352 0.370585729742 0.459764193157} N4 47 1
14 {} {0.574984687693 0.321265749718 0.371085252864} Si9 48 1
14 {} {0.570142529793 0.365840937477 0.566581199586} Si10 49 1
7 {} {0.605244768084 0.385060823063 0.653445963674} N5 50 1
7 {} {0.609688070338 0.258303059327 0.333165961424} N6 51 1
1 {} {0.647307430639 0.64098547894 0.566052214625} H22 52 1
1 {} {0.686915177371 0.623062589901 0.481484286053} H23 53 1
1 {} {0.618245175187 0.623829296209 0.314957267828} H24 54 1
1 {} {0.55845762677 0.575354369511 0.578479798595} H25 55 1
1 {} {0.537913292048 0.538450143253 0.478112102818} H26 56 1
1 {} {0.540056946187 0.627229605847 0.488871854979} H27 57 1
1 {} {0.598484778622 0.826121589334 0.462817155267} H28 58 1
1 {} {0.60157574609 0.781319299335 0.564778951097} H29 59 1
1 {} {0.567043711972 0.751804863364 0.477387736949} H30 60 1
1 {} {0.650739751031 0.751475807737 0.298596610852} H31 61 1
1 {} {0.694733869266 0.802645086556 0.50922102403} H32 62 1
1 {} {0.651779224815 0.416822748999 0.345519691681} H33 63 1
1 {} {0.679567147143 0.400563132467 0.497406650639} H34 64 1
1 {} {0.533254563723 0.28921077765 0.403934423688} H35 65 1
1 {} {0.566822921369 0.363970922173 0.291344092531} H36 66 1
1 {} {0.532409100378 0.414177918146 0.573912258109} H37 67 1
1 {} {0.553494094341 0.295970385873 0.577744064508} H38 68 1
1 {} {0.611551317077 0.433884294831 0.667632129239} H39 69 1
1 {} {0.632328451913 0.356359084824 0.666809545202} H40 70 1
1 {} {0.634068245767 0.268655699612 0.288258142897} H41 71 1
1 {} {0.618649377032 0.219302089144 0.373102144362} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
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
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end