iterations/neb0_image03_iter18.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 {} {0.207696258473 0.528241913926 0.314020838817} C1 1 1
14 {} {0.261604787533 0.491241461949 0.272271217876} Si1 2 1
14 {} {0.16101127311 0.536698019678 0.233014301038} Si2 3 1
8 {} {0.274151505145 0.52418798764 0.174382057628} O1 4 1
8 {} {0.301664536984 0.511511771892 0.343088164487} O2 5 1
6 {} {0.259637557738 0.398076970534 0.265246307611} C2 6 1
6 {} {0.12944435733 0.457014727414 0.215290007282} C3 7 1
8 {} {0.185539319856 0.562546893685 0.138750698786} O3 8 1
8 {} {0.125700264856 0.597833206218 0.2600837056} O4 9 1
14 {} {0.353096532424 0.540461065069 0.348369196311} Si3 10 1
7 {} {0.387812424154 0.477553440817 0.389989976223} N1 11 1
14 {} {0.442157455981 0.475837913525 0.348846156758} Si4 12 1
14 {} {0.367453183675 0.4233282913 0.472718520139} Si5 13 1
7 {} {0.338303099414 0.461109531938 0.558138044819} N2 14 1
7 {} {0.463949687361 0.555652406427 0.354742414633} N3 15 1
1 {} {0.196085341463 0.499617923736 0.372492606334} H1 16 1
1 {} {0.215562508029 0.579080371054 0.338151679726} H2 17 1
1 {} {0.24869845732 0.544484017219 0.143608896083} H3 18 1
1 {} {0.254483391318 0.375031135943 0.331030303622} H4 19 1
1 {} {0.291347011557 0.379005537904 0.238503848656} H5 20 1
1 {} {0.232866792514 0.380978165374 0.220540259882} H6 21 1
1 {} {0.102934640853 0.463249185382 0.165228019055} H7 22 1
1 {} {0.11390003974 0.439298907082 0.277485517255} H8 23 1
1 {} {0.151847048135 0.41720023364 0.191692194202} H9 24 1
1 {} {0.16699488714 0.585652193935 0.0956224223319} H10 25 1
1 {} {0.0972930502451 0.58548333282 0.286058131043} H11 26 1
1 {} {0.369480926879 0.560459110666 0.258552887837} H12 27 1
1 {} {0.351950660693 0.599318088724 0.409396802396} H13 28 1
1 {} {0.466262732062 0.423641373458 0.401538490384} H14 29 1
1 {} {0.44434531345 0.458534200874 0.252132912823} H15 30 1
1 {} {0.335987192652 0.374192465037 0.432422947874} H16 31 1
1 {} {0.406920200009 0.389067015138 0.511961326581} H17 32 1
1 {} {0.306689796104 0.477622454709 0.547166555793} H18 33 1
1 {} {0.354277876137 0.491556880044 0.602082309583} H19 34 1
1 {} {0.487091576036 0.570575294187 0.309277882974} H20 35 1
1 {} {0.469761689423 0.57789144948 0.414629744552} H21 36 1
6 {} {0.652537668272 0.637639551366 0.498618957805} C4 37 1
14 {} {0.613103652256 0.573784859584 0.450769748489} Si6 38 1
14 {} {0.650159250328 0.72423504573 0.453745327146} Si7 39 1
8 {} {0.610580968085 0.582094291276 0.341092965202} O5 40 1
8 {} {0.632822547301 0.499089990933 0.475009906341} O6 41 1
6 {} {0.556118837024 0.579944457879 0.500231619316} C5 42 1
6 {} {0.602580016216 0.774708625734 0.498507912158} C6 43 1
8 {} {0.646009361862 0.713446255311 0.343258768187} O7 44 1
8 {} {0.697772010882 0.765636042556 0.469436173256} O8 45 1
14 {} {0.643355808351 0.421182054043 0.447230138547} Si8 46 1
7 {} {0.597995852903 0.368888094644 0.465085137069} N4 47 1
14 {} {0.578428425733 0.319806978355 0.376795475796} Si9 48 1
14 {} {0.573336425656 0.365628189742 0.571914136826} Si10 49 1
7 {} {0.608454923088 0.384370355058 0.658493951845} N5 50 1
7 {} {0.613425177334 0.256987155171 0.339323038209} N6 51 1
1 {} {0.648391653866 0.63912698151 0.571699466964} H22 52 1
1 {} {0.686604718928 0.618900721524 0.486159047859} H23 53 1
1 {} {0.62302442279 0.624370381653 0.319216819833} H24 54 1
1 {} {0.556129067902 0.570053475426 0.57238835252} H25 55 1
1 {} {0.534270085845 0.542788945556 0.468358195368} H26 56 1
1 {} {0.541554597488 0.62979227252 0.489063865537} H27 57 1
1 {} {0.601798026281 0.825123956202 0.469079718427} H28 58 1
1 {} {0.604608679306 0.780242748314 0.571459125203} H29 59 1
1 {} {0.5705067638 0.750574415636 0.483328296317} H30 60 1
1 {} {0.653884863542 0.75088753653 0.305273908553} H31 61 1
1 {} {0.698103664567 0.800687514784 0.514073840069} H32 62 1
1 {} {0.654846950026 0.41609801034 0.350384222045} H33 63 1
1 {} {0.682518017084 0.400791257473 0.501936994917} H34 64 1
1 {} {0.536648518105 0.287785199012 0.409578843825} H35 65 1
1 {} {0.570253038858 0.362585747417 0.29718997753} H36 66 1
1 {} {0.536074098024 0.414998611004 0.578052291747} H37 67 1
1 {} {0.556144873867 0.296118033316 0.583463771405} H38 68 1
1 {} {0.615094571828 0.432995413561 0.673582437636} H39 69 1
1 {} {0.635569774288 0.355330102639 0.67184243828} H40 70 1
1 {} {0.638023335148 0.268125824988 0.295087191917} H41 71 1
1 {} {0.622943841963 0.219248884814 0.380548703775} 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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@data
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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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Type string atom
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@data
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