iterations/neb0_image02_iter3.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 {} {0.205089279788 0.528702221257 0.309851615963} C1 1 1
14 {} {0.259018238372 0.491735613901 0.268016884603} Si1 2 1
14 {} {0.158380790312 0.5372208442 0.228872408043} Si2 3 1
8 {} {0.271649259722 0.524926608992 0.170258259968} O1 4 1
8 {} {0.298993887446 0.511993664908 0.339014394353} O2 5 1
6 {} {0.257053170853 0.398549068778 0.260992249294} C2 6 1
6 {} {0.126856411084 0.457488465439 0.211096087832} C3 7 1
8 {} {0.182885043745 0.563008184485 0.134568106579} O3 8 1
8 {} {0.12304051202 0.59838350752 0.255725737832} O4 9 1
14 {} {0.35048585206 0.540935196207 0.344070243644} Si3 10 1
7 {} {0.38523184556 0.47800852895 0.385693778641} N1 11 1
14 {} {0.439666209216 0.476469933376 0.344846077571} Si4 12 1
14 {} {0.364852285181 0.423815418378 0.468513221878} Si5 13 1
7 {} {0.335726166014 0.461641384533 0.553913931125} N2 14 1
7 {} {0.461637338439 0.55617640733 0.351020689415} N3 15 1
1 {} {0.193478038256 0.5001033339 0.368339054624} H1 16 1
1 {} {0.212913932148 0.579534446094 0.334039057191} H2 17 1
1 {} {0.246082041545 0.544932125739 0.139509429757} H3 18 1
1 {} {0.251903972088 0.375590738057 0.326862037022} H4 19 1
1 {} {0.288785047784 0.379547075085 0.234201401997} H5 20 1
1 {} {0.23028586326 0.381439144198 0.216288480641} H6 21 1
1 {} {0.100338385981 0.46366118782 0.161047535752} H7 22 1
1 {} {0.111324748021 0.439730026618 0.273275482319} H8 23 1
1 {} {0.149269554248 0.417690792017 0.187472424955} H9 24 1
1 {} {0.164412320201 0.58612195899 0.0913476321214} H10 25 1
1 {} {0.0946697958301 0.586008050041 0.281819127909} H11 26 1
1 {} {0.366872549392 0.560893721964 0.254161648234} H12 27 1
1 {} {0.349347518554 0.599776542264 0.405138411651} H13 28 1
1 {} {0.4636786471 0.424051048325 0.397470891029} H14 29 1
1 {} {0.441772143449 0.459148761523 0.248067293145} H15 30 1
1 {} {0.33335679509 0.374648829251 0.428241369193} H16 31 1
1 {} {0.404306080797 0.389576813564 0.507811894408} H17 32 1
1 {} {0.30409955111 0.478109013468 0.542974405315} H18 33 1
1 {} {0.351737484142 0.492008982684 0.597923565058} H19 34 1
1 {} {0.484499015382 0.571123326034 0.305024818163} H20 35 1
1 {} {0.467462714167 0.578344331618 0.41099308356} H21 36 1
6 {} {0.655103210866 0.637091756861 0.502834858593} C4 37 1
14 {} {0.615613581495 0.573260817835 0.454931633921} Si6 38 1
14 {} {0.652751071071 0.723756712828 0.458018778198} Si7 39 1
8 {} {0.61333303644 0.581540757306 0.345284672316} O5 40 1
8 {} {0.635304701052 0.498515698305 0.479192939692} O6 41 1
6 {} {0.558512482133 0.579403307554 0.503996239384} C5 42 1
6 {} {0.605164301575 0.774211540176 0.502708950494} C6 43 1
8 {} {0.648414132665 0.713004322245 0.347517649298} O7 44 1
8 {} {0.700365576233 0.765103332977 0.473652190301} O8 45 1
14 {} {0.645915763872 0.420651331262 0.451302968398} Si8 46 1
7 {} {0.600590426062 0.368465259527 0.469455524477} N4 47 1
14 {} {0.581041688501 0.319246400701 0.380902664564} Si9 48 1
14 {} {0.575935091779 0.365153226715 0.575866783787} Si10 49 1
7 {} {0.611134502417 0.383924407408 0.662883690658} N5 50 1
7 {} {0.616071466971 0.256556551474 0.343653268783} N6 51 1
1 {} {0.650967082401 0.638650220051 0.575933442727} H22 52 1
1 {} {0.689162599937 0.618300353271 0.490395606356} H23 53 1
1 {} {0.625646740017 0.623919869925 0.323461248061} H24 54 1
1 {} {0.558685948279 0.569447748699 0.57610027983} H25 55 1
1 {} {0.536447148479 0.542467269993 0.472189876235} H26 56 1
1 {} {0.544088170412 0.629386245656 0.493136101725} H27 57 1
1 {} {0.60441314532 0.824633145645 0.473326912626} H28 58 1
1 {} {0.607223650852 0.779723611273 0.57564293667} H29 59 1
1 {} {0.573096210312 0.7500330506 0.487504057767} H30 60 1
1 {} {0.65646974903 0.750392824325 0.309573066347} H31 61 1
1 {} {0.700710412766 0.800153272409 0.518276218508} H32 62 1
1 {} {0.657469550796 0.41558699087 0.354565396061} H33 63 1
1 {} {0.685106259117 0.400265615084 0.50609823325} H34 64 1
1 {} {0.539265033489 0.287235506957 0.413792130507} H35 65 1
1 {} {0.572873328345 0.36211186081 0.301328488493} H36 66 1
1 {} {0.538739369243 0.414551326771 0.582114638918} H37 67 1
1 {} {0.558714865378 0.295747129358 0.587633737362} H38 68 1
1 {} {0.61771088101 0.432506056184 0.677829938585} H39 69 1
1 {} {0.638147163947 0.354802436582 0.675972085941} H40 70 1
1 {} {0.640698024514 0.26761618542 0.299387878789} H41 71 1
1 {} {0.625629001856 0.218791507808 0.384880309406} 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
@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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end