iterations/neb0_image03_iter34.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 {} {0.207804732074 0.528232242838 0.314025530907} C1 1 1
14 {} {0.261622286818 0.491084465009 0.272229590111} Si1 2 1
14 {} {0.161122663527 0.536663979515 0.233054592006} Si2 3 1
8 {} {0.274102117257 0.523638581427 0.174053310517} O1 4 1
8 {} {0.301766077347 0.511525851181 0.342978702869} O2 5 1
6 {} {0.259628087064 0.39794757461 0.265481760585} C2 6 1
6 {} {0.129479166369 0.457042936304 0.215308915353} C3 7 1
8 {} {0.185591603748 0.562569857177 0.138794998076} O3 8 1
8 {} {0.125845449982 0.597749573836 0.260437638836} O4 9 1
14 {} {0.353145566637 0.540568956354 0.348585242189} Si3 10 1
7 {} {0.387850942624 0.477566954782 0.390124555666} N1 11 1
14 {} {0.442056394338 0.475714913208 0.348357656346} Si4 12 1
14 {} {0.367491559503 0.423250312064 0.472856920861} Si5 13 1
7 {} {0.338277790689 0.461001321989 0.558297966942} N2 14 1
7 {} {0.463511726596 0.555752027584 0.353777879393} N3 15 1
1 {} {0.196148415554 0.499663885683 0.372497302036} H1 16 1
1 {} {0.215674546788 0.579096886824 0.338020627953} H2 17 1
1 {} {0.248752013473 0.544461083655 0.143528820616} H3 18 1
1 {} {0.254440262001 0.37482485908 0.331195734924} H4 19 1
1 {} {0.291326665243 0.378874407675 0.238711406669} H5 20 1
1 {} {0.232854339908 0.381014582152 0.220671623724} H6 21 1
1 {} {0.102976525536 0.463366301582 0.165229171286} H7 22 1
1 {} {0.113885557438 0.439414353647 0.277510584546} H8 23 1
1 {} {0.151813687085 0.41712495847 0.191752846969} H9 24 1
1 {} {0.167002634319 0.585693864179 0.0957680367681} H10 25 1
1 {} {0.0973990934854 0.585331768379 0.286183722887} H11 26 1
1 {} {0.369593751186 0.560604080371 0.258839998825} H12 27 1
1 {} {0.351978037644 0.599308003634 0.409625826458} H13 28 1
1 {} {0.466292688425 0.423662540132 0.401290564999} H14 29 1
1 {} {0.44424511072 0.458068070326 0.25184115612} H15 30 1
1 {} {0.336065792553 0.374166895378 0.432425900962} H16 31 1
1 {} {0.406986763575 0.389004318945 0.511928982246} H17 32 1
1 {} {0.306678785285 0.477530870037 0.547097340421} H18 33 1
1 {} {0.354223864153 0.491613411803 0.602072624187} H19 34 1
1 {} {0.48711713987 0.570244182468 0.309028683289} H20 35 1
1 {} {0.469031753482 0.57796400163 0.413790149916} H21 36 1
6 {} {0.652678976207 0.63781301831 0.498509836418} C4 37 1
14 {} {0.613260798098 0.573924901471 0.451054699742} Si6 38 1
14 {} {0.650229517148 0.724378418572 0.453632018549} Si7 39 1
8 {} {0.610213769148 0.582282570658 0.341336309171} O5 40 1
8 {} {0.633046194239 0.499262310346 0.474975541887} O6 41 1
6 {} {0.556410378456 0.579987181034 0.501056381314} C5 42 1
6 {} {0.602555566493 0.774781094557 0.498370559205} C6 43 1
8 {} {0.64629345081 0.713365996348 0.343094998747} O7 44 1
8 {} {0.697749043594 0.765842695727 0.469386546069} O8 45 1
14 {} {0.643335607198 0.421261677232 0.447350923125} Si8 46 1
7 {} {0.597966956837 0.368968298687 0.46518365444} N4 47 1
14 {} {0.578388410222 0.319817947352 0.376841064544} Si9 48 1
14 {} {0.573229098934 0.365590868574 0.571692859315} Si10 49 1
7 {} {0.608306809076 0.384368975329 0.65805993506} N5 50 1
7 {} {0.613256047583 0.256924235329 0.339016032093} N6 51 1
1 {} {0.648434370567 0.639177629831 0.571559230958} H22 52 1
1 {} {0.686770633516 0.619208256741 0.486038801908} H23 53 1
1 {} {0.622904448351 0.624294710305 0.319109582487} H24 54 1
1 {} {0.55633467897 0.570415532066 0.573281743337} H25 55 1
1 {} {0.53492559204 0.542377191784 0.469221401588} H26 56 1
1 {} {0.541648298361 0.629583142413 0.489342521144} H27 57 1
1 {} {0.601746657102 0.825206661128 0.468955009875} H28 58 1
1 {} {0.604589686383 0.780343457412 0.571338299574} H29 59 1
1 {} {0.570454103786 0.750657244644 0.483303370297} H30 60 1
1 {} {0.653891917052 0.750918136383 0.305063375432} H31 61 1
1 {} {0.698046796739 0.800849387867 0.514055076064} H32 62 1
1 {} {0.654775664379 0.41616594112 0.350406236215} H33 63 1
1 {} {0.682531966156 0.400870560932 0.502037269928} H34 64 1
1 {} {0.536573573842 0.287991622096 0.40961898501} H35 65 1
1 {} {0.570168962308 0.362717592575 0.29720544233} H36 66 1
1 {} {0.535909542202 0.41482767587 0.578345902187} H37 67 1
1 {} {0.556169420486 0.29591590134 0.58354632891} H38 68 1
1 {} {0.614972961086 0.433200598787 0.673552146773} H39 69 1
1 {} {0.635628603836 0.35529843153 0.671964068443} H40 70 1
1 {} {0.637789833678 0.268160771748 0.294855684236} H41 71 1
1 {} {0.622705958623 0.219209358997 0.380069890029} 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
@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