iterations/neb0_image04_iter40.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_image04
@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 {} {0.217120502842 0.528559373401 0.321614446972} C1 1 1
14 {} {0.267873193297 0.485232137392 0.284222767286} Si1 2 1
14 {} {0.171690988686 0.533758569714 0.243584304817} Si2 3 1
8 {} {0.275109719738 0.493057387872 0.170052089996} O1 4 1
8 {} {0.307719032991 0.516591178559 0.349009580667} O2 5 1
6 {} {0.267110322796 0.392988465389 0.284485069001} C2 6 1
6 {} {0.137970671487 0.455735587358 0.230812922465} C3 7 1
8 {} {0.193310805186 0.564144538351 0.150763747333} O3 8 1
8 {} {0.136748611212 0.586637609225 0.290071577654} O4 9 1
14 {} {0.358687814886 0.544750397611 0.365976386636} Si3 10 1
7 {} {0.386787911709 0.475116387502 0.404708004692} N1 11 1
14 {} {0.426857272247 0.458610799746 0.312865406801} Si4 12 1
14 {} {0.374756687453 0.419752504518 0.490819178376} Si5 13 1
7 {} {0.342375875662 0.454719683464 0.575070782392} N2 14 1
7 {} {0.403232633517 0.569557555028 0.246338756826} N3 15 1
1 {} {0.205603206423 0.499834234982 0.379306630219} H1 16 1
1 {} {0.228839469094 0.578889885092 0.342252983341} H2 17 1
1 {} {0.257113720031 0.542618499853 0.147738126316} H3 18 1
1 {} {0.260290575662 0.363960112373 0.344439665188} H4 19 1
1 {} {0.297723187835 0.369403890254 0.259817652917} H5 20 1
1 {} {0.240453916981 0.38034665948 0.237574825733} H6 21 1
1 {} {0.112176004013 0.467284499158 0.179950630038} H7 22 1
1 {} {0.120734701382 0.442532901599 0.294584861289} H8 23 1
1 {} {0.157594626305 0.412135131813 0.208332411271} H9 24 1
1 {} {0.171443313375 0.588595923732 0.110467521956} H10 25 1
1 {} {0.105564412511 0.57171659886 0.308221650801} H11 26 1
1 {} {0.376814810252 0.562969977255 0.283838528531} H12 27 1
1 {} {0.359792887948 0.598603991044 0.427935527257} H13 28 1
1 {} {0.473544284809 0.443693843183 0.392744998534} H14 29 1
1 {} {0.441743140592 0.415811228531 0.236202511702} H15 30 1
1 {} {0.345061376109 0.369979872574 0.445501722888} H16 31 1
1 {} {0.417424255615 0.385615198399 0.519644167695} H17 32 1
1 {} {0.312730844439 0.472995415625 0.558134461781} H18 33 1
1 {} {0.356742633924 0.49231286549 0.614398678508} H19 34 1
1 {} {0.484358639375 0.541373149654 0.30404121937} H20 35 1
1 {} {0.389898561067 0.588516936982 0.312352198272} H21 36 1
6 {} {0.662020603571 0.649586167531 0.482635915576} C4 37 1
14 {} {0.626324911369 0.586213446148 0.465536439281} Si6 38 1
14 {} {0.644881321456 0.730946374302 0.43328769038} Si7 39 1
8 {} {0.578719629401 0.594822466023 0.356956118065} O5 40 1
8 {} {0.642130634273 0.505802857599 0.467735688082} O6 41 1
6 {} {0.592552105364 0.592477413468 0.582507071881} C5 42 1
6 {} {0.594452536658 0.780022400091 0.479429407339} C6 43 1
8 {} {0.65104174781 0.711207113274 0.322797098414} O7 44 1
8 {} {0.68784567946 0.782857029118 0.450870926271} O8 45 1
14 {} {0.638628495452 0.423028740617 0.44142435978} Si8 46 1
7 {} {0.588938825927 0.37653089915 0.456142272365} N4 47 1
14 {} {0.570438445371 0.324486736516 0.361228160275} Si9 48 1
14 {} {0.564019533055 0.36460642191 0.558906053961} Si10 49 1
7 {} {0.59993828264 0.384543257726 0.646730668932} N5 50 1
7 {} {0.602049063643 0.261100676105 0.316867337748} N6 51 1
1 {} {0.647741954043 0.642571862751 0.552856668003} H22 52 1
1 {} {0.697221064133 0.6411846007 0.472754111417} H23 53 1
1 {} {0.607381395463 0.617138090125 0.30862824714} H24 54 1
1 {} {0.57842976644 0.603589815852 0.659203008781} H25 55 1
1 {} {0.612403730784 0.505671977474 0.553363925321} H26 56 1
1 {} {0.551764983207 0.614470056325 0.51122370831} H27 57 1
1 {} {0.592973398943 0.831356162877 0.449805333173} H28 58 1
1 {} {0.596645579469 0.786317646807 0.553725761553} H29 59 1
1 {} {0.560403369445 0.759376573445 0.46963010328} H30 60 1
1 {} {0.647195518625 0.752363595933 0.283255482852} H31 61 1
1 {} {0.689765930067 0.808241720834 0.501549818173} H32 62 1
1 {} {0.647196361625 0.421697288803 0.342293448184} H33 63 1
1 {} {0.67831053658 0.402566788132 0.497880939607} H34 64 1
1 {} {0.528559076805 0.295258552234 0.391516011916} H35 65 1
1 {} {0.560398492421 0.366643933356 0.280617663734} H36 66 1
1 {} {0.52398347919 0.408613799733 0.578136784506} H37 67 1
1 {} {0.552389301515 0.289823903221 0.568447848713} H38 68 1
1 {} {0.606000644582 0.438007169106 0.655098350063} H39 69 1
1 {} {0.62961483071 0.359805685646 0.664251748412} H40 70 1
1 {} {0.624696239293 0.269544865419 0.271622877212} H41 71 1
1 {} {0.607618360037 0.216422795555 0.353015513576} 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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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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