iterations/neb0_image01_iter67.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_image01
@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 {} {0.202837364863 0.52915232935 0.305094785531} C1 1 1
14 {} {0.256467164351 0.491534819729 0.263293878161} Si1 2 1
14 {} {0.155975290793 0.537554484997 0.224601620932} Si2 3 1
8 {} {0.268843786686 0.52381334617 0.164818249399} O1 4 1
8 {} {0.296709003137 0.511859086845 0.333604358472} O2 5 1
6 {} {0.25426536616 0.398378345966 0.256994329518} C2 6 1
6 {} {0.124075224405 0.458069284014 0.206994040504} C3 7 1
8 {} {0.180055567715 0.563337166227 0.129852012647} O3 8 1
8 {} {0.120655786299 0.598543600354 0.252927560614} O4 9 1
14 {} {0.348068914657 0.541380631585 0.339748349642} Si3 10 1
7 {} {0.382901781103 0.478689328776 0.382063746257} N1 11 1
14 {} {0.43729626831 0.476748728905 0.341018773806} Si4 12 1
14 {} {0.362394225673 0.424123232556 0.464366202742} Si5 13 1
7 {} {0.33297295944 0.461637210378 0.549471731945} N2 14 1
7 {} {0.459768498772 0.556238660423 0.347182452846} N3 15 1
1 {} {0.191039738701 0.500987781558 0.363845436433} H1 16 1
1 {} {0.21065536341 0.580159882035 0.328729927759} H2 17 1
1 {} {0.243524547799 0.545057880417 0.134804096466} H3 18 1
1 {} {0.249000156134 0.375490242954 0.322797383039} H4 19 1
1 {} {0.285926825638 0.379183707059 0.230319912513} H5 20 1
1 {} {0.227474274432 0.381535522683 0.212261416236} H6 21 1
1 {} {0.0976166242815 0.464667726724 0.156832261757} H7 22 1
1 {} {0.108386955817 0.440673625057 0.269237111553} H8 23 1
1 {} {0.146239682007 0.417903841468 0.18346640611} H9 24 1
1 {} {0.161544573259 0.586878663925 0.0872327895413} H10 25 1
1 {} {0.0922855235126 0.585739975551 0.277980571615} H11 26 1
1 {} {0.364742612165 0.561746083878 0.250200753549} H12 27 1
1 {} {0.346450416841 0.600117422372 0.401001833768} H13 28 1
1 {} {0.461060666851 0.423758701261 0.393112687556} H14 29 1
1 {} {0.439190788943 0.459628505829 0.244031773149} H15 30 1
1 {} {0.331104060239 0.375197013235 0.423418190187} H16 31 1
1 {} {0.401819805855 0.389957983642 0.503366055888} H17 32 1
1 {} {0.301265635374 0.477705760827 0.537975481526} H18 33 1
1 {} {0.348578343112 0.492576403132 0.593187109852} H19 34 1
1 {} {0.482315270114 0.571264363651 0.300949569436} H20 35 1
1 {} {0.465533945399 0.578688636922 0.407331592} H21 36 1
6 {} {0.657740938124 0.637405090568 0.507144894518} C4 37 1
14 {} {0.618289341591 0.573060089408 0.459970869465} Si6 38 1
14 {} {0.655391104654 0.723927910221 0.461703645811} Si7 39 1
8 {} {0.615898061587 0.58098271524 0.350272879795} O5 40 1
8 {} {0.63842198316 0.498493179601 0.48454008686} O6 41 1
6 {} {0.561046524514 0.578808673834 0.50885461301} C5 42 1
6 {} {0.607638226762 0.774200629853 0.506216319129} C6 43 1
8 {} {0.652133126632 0.712345329718 0.35133920187} O7 44 1
8 {} {0.702643833688 0.766103277574 0.477565779639} O8 45 1
14 {} {0.648675257286 0.420513011093 0.456244330678} Si8 46 1
7 {} {0.603222271845 0.368503372034 0.473999828825} N4 47 1
14 {} {0.58349725724 0.319393569763 0.385241707112} Si9 48 1
14 {} {0.578441016516 0.364099147334 0.579896315341} Si10 49 1
7 {} {0.613486630937 0.383479152571 0.667407068588} N5 50 1
7 {} {0.618164995827 0.256471020801 0.34752231374} N6 51 1
1 {} {0.653945085199 0.638978719568 0.580279625758} H22 52 1
1 {} {0.691807691872 0.618755875631 0.494125839014} H23 53 1
1 {} {0.628375537229 0.623102539284 0.327951647718} H24 54 1
1 {} {0.560906656911 0.569348069541 0.581150258435} H25 55 1
1 {} {0.539138450951 0.541532118824 0.477262920503} H26 56 1
1 {} {0.54640274349 0.628550666161 0.497292844181} H27 57 1
1 {} {0.606771913737 0.824756483002 0.477122835335} H28 58 1
1 {} {0.610052325626 0.779589921814 0.579196536744} H29 59 1
1 {} {0.575467263969 0.75007730634 0.491724722061} H30 60 1
1 {} {0.659716691069 0.749945634358 0.31331208451} H31 61 1
1 {} {0.703019290223 0.80042476263 0.523339691358} H32 62 1
1 {} {0.660231934869 0.415547217489 0.359603326205} H33 63 1
1 {} {0.687731117414 0.399768610211 0.511113383151} H34 64 1
1 {} {0.541638359416 0.287805042855 0.41817775054} H35 65 1
1 {} {0.575399085268 0.3623412366 0.305534890026} H36 66 1
1 {} {0.540779988339 0.412630766814 0.58672147782} H37 67 1
1 {} {0.561938981027 0.294284906119 0.591575828838} H38 68 1
1 {} {0.619936916655 0.432113543247 0.681442468471} H39 69 1
1 {} {0.64060828097 0.354707566211 0.680611607171} H40 70 1
1 {} {0.642630253393 0.267250571086 0.302440861927} H41 71 1
1 {} {0.627445717971 0.21802541528 0.387793344105} 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}}}
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Atom2 reference AsymmetricAtom
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Type string atom
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@data
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