iterations/neb0_image03_iter38.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 {} {0.207905619919 0.528244585139 0.31400540258} C1 1 1
14 {} {0.261665567741 0.490961416843 0.272361977426} Si1 2 1
14 {} {0.161252945075 0.536589066116 0.233039627106} Si2 3 1
8 {} {0.273962901058 0.522898716938 0.173717052082} O1 4 1
8 {} {0.30190852443 0.511507722536 0.342721193311} O2 5 1
6 {} {0.259616080855 0.397856402941 0.265750808753} C2 6 1
6 {} {0.129509363062 0.45706319996 0.215338512889} C3 7 1
8 {} {0.185705567051 0.562603241982 0.138821464565} O3 8 1
8 {} {0.12604596449 0.597601656197 0.260929456259} O4 9 1
14 {} {0.353256669244 0.540688500633 0.348874021853} Si3 10 1
7 {} {0.387885728322 0.477616067119 0.390329781912} N1 11 1
14 {} {0.441874434296 0.475422763101 0.347771861987} Si4 12 1
14 {} {0.367567932934 0.423200518267 0.472988519103} Si5 13 1
7 {} {0.338233716779 0.460803282431 0.558410347788} N2 14 1
7 {} {0.462876683277 0.555733505282 0.35250206828} N3 15 1
1 {} {0.196238563929 0.499695061377 0.372459661889} H1 16 1
1 {} {0.215847482431 0.579127271616 0.337833695267} H2 17 1
1 {} {0.248848646106 0.54445279082 0.143385176537} H3 18 1
1 {} {0.254402690948 0.374564403344 0.331299683392} H4 19 1
1 {} {0.291288549896 0.37867465944 0.239021169971} H5 20 1
1 {} {0.232849429452 0.381049375438 0.220874350047} H6 21 1
1 {} {0.103032017022 0.463536029125 0.165231963092} H7 22 1
1 {} {0.113865279003 0.439556522443 0.277566349108} H8 23 1
1 {} {0.151782294495 0.417043738948 0.191843969571} H9 24 1
1 {} {0.167010788581 0.585730692316 0.0959992458979} H10 25 1
1 {} {0.0975322735431 0.585149416741 0.286354852263} H11 26 1
1 {} {0.369706380516 0.560760405419 0.259346026733} H12 27 1
1 {} {0.352021296495 0.599288923315 0.409876021612} H13 28 1
1 {} {0.466313478747 0.423775530395 0.400925459709} H14 29 1
1 {} {0.444146350874 0.457534634475 0.251527009264} H15 30 1
1 {} {0.3361774768 0.374154907196 0.432433219671} H16 31 1
1 {} {0.407078712677 0.388907019652 0.511881587506} H17 32 1
1 {} {0.306684751476 0.477439966622 0.54706265188} H18 33 1
1 {} {0.354141821951 0.491716293075 0.602078814622} H19 34 1
1 {} {0.487142505598 0.569901994216 0.308963951743} H20 35 1
1 {} {0.468146023022 0.578059837184 0.412448425805} H21 36 1
6 {} {0.652821686257 0.638003287022 0.498369374789} C4 37 1
14 {} {0.613439168055 0.574132340316 0.451255593265} Si6 38 1
14 {} {0.650271899275 0.724491638467 0.453437068312} Si7 39 1
8 {} {0.609727011888 0.582504578063 0.341576797203} O5 40 1
8 {} {0.63335206082 0.499475243705 0.474975721858} O6 41 1
6 {} {0.556856293247 0.580067833106 0.502194863304} C5 42 1
6 {} {0.602538946713 0.774872278324 0.498233367523} C6 43 1
8 {} {0.646695603556 0.71325264443 0.342905511251} O7 44 1
8 {} {0.697717370015 0.766128496141 0.469340353844} O8 45 1
14 {} {0.643312989567 0.42136696883 0.447499592321} Si8 46 1
7 {} {0.597941849236 0.369031818376 0.465204037164} N4 47 1
14 {} {0.578375858467 0.319818026747 0.376855071255} Si9 48 1
14 {} {0.572956638668 0.365442652515 0.571248710032} Si10 49 1
7 {} {0.608599807997 0.384508796251 0.658163426362} N5 50 1
7 {} {0.612908324122 0.257054959406 0.338563878155} N6 51 1
1 {} {0.648491191358 0.639236295877 0.571398572327} H22 52 1
1 {} {0.686935410465 0.619614667711 0.485889687546} H23 53 1
1 {} {0.622761245806 0.624218257471 0.318958008079} H24 54 1
1 {} {0.556534920036 0.570858631951 0.574504184597} H25 55 1
1 {} {0.535868508269 0.54187969648 0.470331381626} H26 56 1
1 {} {0.5417632067 0.629341530244 0.489681493495} H27 57 1
1 {} {0.601665148749 0.825297676583 0.468772137982} H28 58 1
1 {} {0.604541583185 0.780474548747 0.571235047719} H29 59 1
1 {} {0.570403459862 0.750797580154 0.483279632593} H30 60 1
1 {} {0.653900600845 0.750985053657 0.304738679909} H31 61 1
1 {} {0.697974527179 0.801029889585 0.513986557164} H32 62 1
1 {} {0.654678360517 0.416259989475 0.350434375349} H33 63 1
1 {} {0.682546433579 0.400982405875 0.50216717512} H34 64 1
1 {} {0.536472258781 0.288249601606 0.409624409325} H35 65 1
1 {} {0.570058609475 0.362832804384 0.297260872974} H36 66 1
1 {} {0.535693992469 0.414635417958 0.578715036184} H37 67 1
1 {} {0.556216673583 0.295668568909 0.583625855412} H38 68 1
1 {} {0.614759157743 0.433056850563 0.673329280227} H39 69 1
1 {} {0.635401709023 0.355579864804 0.671963185918} H40 70 1
1 {} {0.637534245727 0.268231113954 0.294469939232} H41 71 1
1 {} {0.622436650611 0.219010671298 0.37964380222} 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