iterations/neb0_image05_iter69.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_image05
@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 {} {0.2131519257 0.527109441601 0.323122335462} C1 1 1
14 {} {0.266573628707 0.489865322626 0.280792843925} Si1 2 1
14 {} {0.166359875856 0.535778712069 0.241940561823} Si2 3 1
8 {} {0.279699817513 0.523322218709 0.183385007897} O1 4 1
8 {} {0.30579441885 0.510504778214 0.352359184707} O2 5 1
6 {} {0.265069843211 0.396830241672 0.274083721693} C2 6 1
6 {} {0.134792438875 0.45600248192 0.224087724518} C3 7 1
8 {} {0.190832552316 0.561861058647 0.147401420148} O3 8 1
8 {} {0.130809017993 0.596656407571 0.268837095459} O4 9 1
14 {} {0.357829206114 0.538979269276 0.357072117246} Si3 10 1
7 {} {0.392397812867 0.475897301109 0.398177886629} N1 11 1
14 {} {0.446550618072 0.473175605661 0.356395650222} Si4 12 1
14 {} {0.372458324826 0.422117911265 0.48303434391} Si5 13 1
7 {} {0.343870512096 0.460676364099 0.566457280027} N2 14 1
7 {} {0.469367124524 0.554228451487 0.36102626251} N3 15 1
1 {} {0.20145397706 0.498502462604 0.381584674992} H1 16 1
1 {} {0.221019905042 0.578186015108 0.346779427487} H2 17 1
1 {} {0.254129127699 0.543311704089 0.152345713425} H3 18 1
1 {} {0.260008590102 0.374173089076 0.339988469747} H4 19 1
1 {} {0.296832731392 0.378008823265 0.247586613567} H5 20 1
1 {} {0.238388000717 0.379834661561 0.229503267456} H6 21 1
1 {} {0.1082389433 0.462101779626 0.173814178728} H7 22 1
1 {} {0.119291602655 0.438212048852 0.286540549877} H8 23 1
1 {} {0.157467897554 0.416276562591 0.200444901694} H9 24 1
1 {} {0.172522895349 0.584619398489 0.104595595583} H10 25 1
1 {} {0.102725735289 0.584367336739 0.295020563415} H11 26 1
1 {} {0.373952602966 0.559774640705 0.265890462616} H12 27 1
1 {} {0.357639195225 0.597802061393 0.417875547309} H13 28 1
1 {} {0.472879075545 0.422332595168 0.411159956371} H14 29 1
1 {} {0.448645490275 0.456573373347 0.261201299952} H15 30 1
1 {} {0.341318272933 0.372748952598 0.441646286059} H16 31 1
1 {} {0.412281813853 0.388535892469 0.519911639544} H17 32 1
1 {} {0.311904865321 0.476273727923 0.555591716735} H18 33 1
1 {} {0.360169599961 0.490041035008 0.610429780932} H19 34 1
1 {} {0.493074956106 0.572475170334 0.3143702921} H20 35 1
1 {} {0.47269898051 0.578463521197 0.420024807173} H21 36 1
6 {} {0.64753603153 0.640265299089 0.490054419966} C4 37 1
14 {} {0.608378573842 0.574453601883 0.442829592777} Si6 38 1
14 {} {0.644795845521 0.726155076492 0.444333014632} Si7 39 1
8 {} {0.605020711673 0.582706092298 0.331973729418} O5 40 1
8 {} {0.628387157983 0.499556179751 0.466176754608} O6 41 1
6 {} {0.551316267096 0.580632892219 0.493732995601} C5 42 1
6 {} {0.597409522627 0.775432416118 0.489684699946} C6 43 1
8 {} {0.640897976229 0.714200946943 0.334597372742} O7 44 1
8 {} {0.692015175176 0.767165892703 0.459606547138} O8 45 1
14 {} {0.638181558915 0.421691247079 0.438985872469} Si8 46 1
7 {} {0.592417434366 0.369676838325 0.454920094567} N4 47 1
14 {} {0.574057553484 0.320747783966 0.370098944743} Si9 48 1
14 {} {0.56689020826 0.367193266388 0.561377924598} Si10 49 1
7 {} {0.604730970925 0.386486255719 0.651953619977} N5 50 1
7 {} {0.607130310833 0.258866006102 0.331299891386} N6 51 1
1 {} {0.644431969965 0.641030564424 0.56338966261} H22 52 1
1 {} {0.681047936972 0.620241428823 0.477087202151} H23 53 1
1 {} {0.617326271864 0.626121213838 0.310995040056} H24 54 1
1 {} {0.552405959441 0.571412817259 0.565435842483} H25 55 1
1 {} {0.528931424435 0.543025461803 0.465969341104} H26 56 1
1 {} {0.535937432611 0.630515552331 0.481690404223} H27 57 1
1 {} {0.596668790991 0.825510795632 0.459995747753} H28 58 1
1 {} {0.599328924451 0.781020661175 0.562505837629} H29 59 1
1 {} {0.565603425436 0.751099233322 0.474247133524} H30 60 1
1 {} {0.648355273594 0.751976258702 0.296842127681} H31 61 1
1 {} {0.692821073376 0.802487707697 0.505534211769} H32 62 1
1 {} {0.649648832274 0.41685261419 0.340672941928} H33 63 1
1 {} {0.677139021588 0.400690171902 0.492701981755} H34 64 1
1 {} {0.531313339522 0.289219984905 0.400615221618} H35 65 1
1 {} {0.564631949533 0.363903292317 0.288076423414} H36 66 1
1 {} {0.53080848287 0.415814374729 0.569130269952} H37 67 1
1 {} {0.550937127466 0.296857935996 0.574638360742} H38 68 1
1 {} {0.609452032989 0.43156257833 0.664349507369} H39 69 1
1 {} {0.629317985773 0.357665120882 0.662666918454} H40 70 1
1 {} {0.632984520576 0.269504794395 0.285050455931} H41 71 1
1 {} {0.617219395504 0.21994018199 0.372108874079} 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
@end
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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