iterations/neb0_image03_iter60.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 {} {0.208298115657 0.528098429932 0.313574339605} C1 1 1
14 {} {0.26199657895 0.490289495334 0.271990837747} Si1 2 1
14 {} {0.16153467257 0.536579921706 0.233200674141} Si2 3 1
8 {} {0.273885055875 0.52038068193 0.172213895347} O1 4 1
8 {} {0.302040378928 0.511940023935 0.341969054144} O2 5 1
6 {} {0.25948324556 0.397094534046 0.266632721498} C2 6 1
6 {} {0.129571890672 0.45727486586 0.215288309218} C3 7 1
8 {} {0.185724341226 0.56291933707 0.138854473607} O3 8 1
8 {} {0.126438532371 0.597548627688 0.26224169966} O4 9 1
14 {} {0.353359822097 0.540689369057 0.348926684948} Si3 10 1
7 {} {0.387799423081 0.477626282122 0.390319096476} N1 11 1
14 {} {0.441397564662 0.474863624262 0.346182300298} Si4 12 1
14 {} {0.36767497449 0.423284398374 0.472785411865} Si5 13 1
7 {} {0.33820300538 0.460372596389 0.558647446305} N2 14 1
7 {} {0.461312098048 0.555848457507 0.348101619204} N3 15 1
1 {} {0.196634876282 0.500147031279 0.372589512405} H1 16 1
1 {} {0.216254977332 0.57902948859 0.337189042647} H2 17 1
1 {} {0.248976019835 0.543729016914 0.143263454733} H3 18 1
1 {} {0.253978480697 0.373777340982 0.332182677515} H4 19 1
1 {} {0.291079837102 0.377767603086 0.239711395646} H5 20 1
1 {} {0.232665759959 0.380815298503 0.22139515544} H6 21 1
1 {} {0.103221030563 0.464087507047 0.165089378537} H7 22 1
1 {} {0.113688900994 0.440122550477 0.27738934245} H8 23 1
1 {} {0.151430018811 0.416743300226 0.191908405623} H9 24 1
1 {} {0.16693034362 0.586110522957 0.0962167334039} H10 25 1
1 {} {0.097870707466 0.584382517798 0.286799722104} H11 26 1
1 {} {0.370119537406 0.561652413043 0.260173343921} H12 27 1
1 {} {0.351852621861 0.599104969336 0.411108344105} H13 28 1
1 {} {0.466398537594 0.424158683955 0.398943791388} H14 29 1
1 {} {0.443147842751 0.454956099755 0.250238045719} H15 30 1
1 {} {0.336268129272 0.373726426854 0.432492165938} H16 31 1
1 {} {0.407233273577 0.388672208136 0.512011782626} H17 32 1
1 {} {0.306592693034 0.47677118201 0.54647172179} H18 33 1
1 {} {0.353733428459 0.491822656431 0.601714143758} H19 34 1
1 {} {0.487168841427 0.568460703776 0.307440106846} H20 35 1
1 {} {0.464717629876 0.578960847474 0.408179723734} H21 36 1
6 {} {0.653923609131 0.638759920677 0.498258431792} C4 37 1
14 {} {0.61411761616 0.574794603279 0.452745285796} Si6 38 1
14 {} {0.650692985272 0.725204098212 0.453005406799} Si7 39 1
8 {} {0.608361661404 0.583359338087 0.34357477827} O5 40 1
8 {} {0.634390449703 0.500074823439 0.475295539817} O6 41 1
6 {} {0.558003682687 0.579775881578 0.505430847572} C5 42 1
6 {} {0.602580623432 0.775168492674 0.497282312696} C6 43 1
8 {} {0.647559425341 0.713297178823 0.342599577283} O7 44 1
8 {} {0.697919014275 0.767540958973 0.469307562502} O8 45 1
14 {} {0.643532522921 0.421586020034 0.447644714913} Si8 46 1
7 {} {0.597926357941 0.369638935269 0.465438212252} N4 47 1
14 {} {0.578025129162 0.320450428791 0.376271776233} Si9 48 1
14 {} {0.572775951457 0.365036302608 0.570990704678} Si10 49 1
7 {} {0.6078699775 0.38476017261 0.656468311113} N5 50 1
7 {} {0.612239219342 0.256721420877 0.337588697067} N6 51 1
1 {} {0.649338662122 0.639988511509 0.571225096978} H22 52 1
1 {} {0.688255218447 0.621058178822 0.485809608621} H23 53 1
1 {} {0.622106915008 0.623711122346 0.319258503605} H24 54 1
1 {} {0.558356367852 0.572511572351 0.578214872088} H25 55 1
1 {} {0.537499359639 0.539949817918 0.475555416908} H26 56 1
1 {} {0.542000474856 0.628110284113 0.491081932179} H27 57 1
1 {} {0.601546205992 0.825725352051 0.468294742157} H28 58 1
1 {} {0.604853907632 0.780825760369 0.570221569431} H29 59 1
1 {} {0.570416648628 0.750975861076 0.482959355552} H30 60 1
1 {} {0.654095387665 0.750948468086 0.304183939146} H31 61 1
1 {} {0.697880206203 0.802302546285 0.514650208809} H32 62 1
1 {} {0.654547936577 0.416313671977 0.350911833942} H33 63 1
1 {} {0.682616465285 0.40102364011 0.502666635937} H34 64 1
1 {} {0.536229057567 0.289234236728 0.41063391226} H35 65 1
1 {} {0.569849445577 0.363711969879 0.297817202258} H36 66 1
1 {} {0.534959787992 0.413449774738 0.579885344991} H37 67 1
1 {} {0.55644420574 0.295184552265 0.584033625961} H38 68 1
1 {} {0.614103067399 0.434682060627 0.673982573408} H39 69 1
1 {} {0.636024083868 0.354730561961 0.672528367845} H40 70 1
1 {} {0.636584043339 0.268300869572 0.293332330328} H41 71 1
1 {} {0.621369198509 0.218586216116 0.377222286564} 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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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
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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