iterations/neb0_image02_iter14.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 {} {0.205074312941 0.528729294972 0.309833353319} C1 1 1
14 {} {0.259010478589 0.491757748185 0.268070245437} Si1 2 1
14 {} {0.158371555389 0.537211230236 0.228863512574} Si2 3 1
8 {} {0.271624378623 0.524858203643 0.170266161765} O1 4 1
8 {} {0.299024135293 0.511982627288 0.338979085326} O2 5 1
6 {} {0.257054907197 0.398575506544 0.26100863878} C2 6 1
6 {} {0.126849125082 0.457475607131 0.211098722535} C3 7 1
8 {} {0.182872684103 0.562979255587 0.134560917666} O3 8 1
8 {} {0.123048474476 0.598377998027 0.255776212573} O4 9 1
14 {} {0.350506144361 0.540946831051 0.344096117021} Si3 10 1
7 {} {0.385243878913 0.478032855639 0.385703409526} N1 11 1
14 {} {0.439647373874 0.476429279424 0.344809077901} Si4 12 1
14 {} {0.364875140432 0.423842802508 0.468520952039} Si5 13 1
7 {} {0.335715996265 0.461600983679 0.55391976435} N2 14 1
7 {} {0.461626663406 0.556127777838 0.350995042367} N3 15 1
1 {} {0.193484077499 0.500100421819 0.368307128094} H1 16 1
1 {} {0.212937636101 0.579550087994 0.33400322727} H2 17 1
1 {} {0.246098949665 0.544942294711 0.139472284608} H3 18 1
1 {} {0.25190366946 0.375562234727 0.326829975949} H4 19 1
1 {} {0.288772504638 0.379523290278 0.234248796716} H5 20 1
1 {} {0.230286902955 0.381450494978 0.216315785646} H6 21 1
1 {} {0.100336938631 0.463684000888 0.16103569994} H7 22 1
1 {} {0.111314907222 0.439738762711 0.273289362786} H8 23 1
1 {} {0.149269793562 0.417683809897 0.187477578029} H9 24 1
1 {} {0.164397890738 0.586126364996 0.091365198912} H10 25 1
1 {} {0.0946701392428 0.585989641797 0.281848444382} H11 26 1
1 {} {0.36687208218 0.560905440962 0.254224249994} H12 27 1
1 {} {0.349352196086 0.599765953575 0.405126453766} H13 28 1
1 {} {0.463669608405 0.424051906336 0.397426577004} H14 29 1
1 {} {0.441773585126 0.459126866708 0.248072061367} H15 30 1
1 {} {0.333382786993 0.374671412742 0.428250507002} H16 31 1
1 {} {0.404323683591 0.389559479845 0.507805702108} H17 32 1
1 {} {0.304102866839 0.478101868858 0.542969626165} H18 33 1
1 {} {0.351710574412 0.49201886122 0.597901229392} H19 34 1
1 {} {0.484506959683 0.571118801709 0.305065209616} H20 35 1
1 {} {0.467451414202 0.578352772514 0.410883394163} H21 36 1
6 {} {0.655098214124 0.637083042006 0.502819248969} C4 37 1
14 {} {0.615609912072 0.573255904052 0.454947551446} Si6 38 1
14 {} {0.652740293296 0.723747810349 0.458010625433} Si7 39 1
8 {} {0.613299729727 0.581566412423 0.345303696621} O5 40 1
8 {} {0.635338739503 0.498527357432 0.479211144478} O6 41 1
6 {} {0.558528469461 0.579414228964 0.504072916054} C5 42 1
6 {} {0.605164375874 0.774225884126 0.502729535756} C6 43 1
8 {} {0.64841848577 0.713001922407 0.347505532696} O7 44 1
8 {} {0.700347919993 0.765138511336 0.473618217147} O8 45 1
14 {} {0.645916567096 0.420661255199 0.451306217719} Si8 46 1
7 {} {0.600617720111 0.368477244042 0.469507999197} N4 47 1
14 {} {0.581086885628 0.319210709718 0.380892133434} Si9 48 1
14 {} {0.575889552935 0.365128600616 0.575670564557} Si10 49 1
7 {} {0.611145019725 0.383918979082 0.662808434785} N5 50 1
7 {} {0.616048473971 0.256548552651 0.343591100286} N6 51 1
1 {} {0.650978867748 0.63864936637 0.575904651429} H22 52 1
1 {} {0.689173597825 0.618345658787 0.490380659582} H23 53 1
1 {} {0.625636773057 0.623906832681 0.323454645839} H24 54 1
1 {} {0.558663599939 0.569476330168 0.576202120412} H25 55 1
1 {} {0.53649583308 0.542449509147 0.472248521346} H26 56 1
1 {} {0.544086162681 0.629364360634 0.49315817309} H27 57 1
1 {} {0.604406856611 0.82464539492 0.473305299178} H28 58 1
1 {} {0.607214031926 0.779741642669 0.575670527957} H29 59 1
1 {} {0.573099520898 0.750058259308 0.487514219688} H30 60 1
1 {} {0.656473307651 0.750388578026 0.309554439949} H31 61 1
1 {} {0.700707093147 0.800163164357 0.518260996127} H32 62 1
1 {} {0.657464055975 0.415591383337 0.354562644527} H33 63 1
1 {} {0.685111716716 0.400278648132 0.506129251671} H34 64 1
1 {} {0.539277925081 0.287286433253 0.413782551782} H35 65 1
1 {} {0.572873982977 0.362119657719 0.301346708857} H36 66 1
1 {} {0.538727185477 0.414528986931 0.582188682135} H37 67 1
1 {} {0.558734016106 0.295702503898 0.587672687711} H38 68 1
1 {} {0.617705038156 0.432538259915 0.677839262541} H39 69 1
1 {} {0.638170998973 0.354798871442 0.676024041612} H40 70 1
1 {} {0.64066548734 0.267622322885 0.299367875282} H41 71 1
1 {} {0.625597029307 0.218787592458 0.384825539909} 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