iterations/neb0_image06_iter68.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_image06
@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 {} {0.21689967839 0.526401103046 0.328865701556} C1 1 1
14 {} {0.269892741729 0.488802526797 0.286742625234} Si1 2 1
14 {} {0.170263366563 0.535147799026 0.248361354595} Si2 3 1
8 {} {0.283281641906 0.520761537333 0.18879704604} O1 4 1
8 {} {0.307835057022 0.511498290095 0.359862029477} O2 5 1
6 {} {0.26917463868 0.395953862018 0.281201646627} C2 6 1
6 {} {0.138814854889 0.455242093814 0.230227313934} C3 7 1
8 {} {0.194693195088 0.561874696657 0.154308220719} O3 8 1
8 {} {0.134485825774 0.595460403319 0.276336883165} O4 9 1
14 {} {0.360126583042 0.538002700727 0.362907737319} Si3 10 1
7 {} {0.393580527883 0.472715487816 0.401695055771} N1 11 1
14 {} {0.446195763161 0.470341180507 0.352732772131} Si4 12 1
14 {} {0.375748662997 0.420632315694 0.488730796926} Si5 13 1
7 {} {0.347544952446 0.459987355332 0.572942992227} N2 14 1
7 {} {0.462694410687 0.553923451831 0.342713939495} N3 15 1
1 {} {0.20551038467 0.498035179918 0.387657111928} H1 16 1
1 {} {0.225182232088 0.577246526807 0.352595595431} H2 17 1
1 {} {0.258259978397 0.542449301472 0.158345285311} H3 18 1
1 {} {0.263959363313 0.373081519479 0.346910211723} H4 19 1
1 {} {0.300880009906 0.377039162023 0.25453497565} H5 20 1
1 {} {0.242569882128 0.378967039332 0.236494968336} H6 21 1
1 {} {0.112260068352 0.461510782736 0.180110198164} H7 22 1
1 {} {0.123306659546 0.437849548602 0.292775305258} H8 23 1
1 {} {0.161214972974 0.415191162794 0.206865546704} H9 24 1
1 {} {0.176201999279 0.584342987555 0.110962070906} H10 25 1
1 {} {0.106559629341 0.582477508726 0.302377958167} H11 26 1
1 {} {0.375716302422 0.55879575215 0.272014202938} H12 27 1
1 {} {0.362027636009 0.596536118379 0.424493648359} H13 28 1
1 {} {0.477093975473 0.430428995515 0.409961824211} H14 29 1
1 {} {0.448714349302 0.445371055053 0.262029047732} H15 30 1
1 {} {0.344601865514 0.370213679082 0.450514179894} H16 31 1
1 {} {0.416191024909 0.388142653066 0.525961550348} H17 32 1
1 {} {0.31569121531 0.475443629307 0.562378956897} H18 33 1
1 {} {0.363931045739 0.489415778518 0.617011289117} H19 34 1
1 {} {0.490268931646 0.571092477676 0.315742663117} H20 35 1
1 {} {0.455833804722 0.583047278655 0.39678243703} H21 36 1
6 {} {0.648679275486 0.642844850633 0.483809408861} C4 37 1
14 {} {0.609183133896 0.576176560429 0.44168262662} Si6 38 1
14 {} {0.642186447125 0.727992496102 0.437260723501} Si7 39 1
8 {} {0.598281894965 0.585209558218 0.334001336424} O5 40 1
8 {} {0.628434454702 0.500156663184 0.459481932788} O6 41 1
6 {} {0.55536585392 0.581470161094 0.503369444657} C5 42 1
6 {} {0.59386693123 0.775527152171 0.482501756563} C6 43 1
8 {} {0.637999163503 0.715071838503 0.327944350786} O7 44 1
8 {} {0.688306135883 0.77153952951 0.451872157261} O8 45 1
14 {} {0.63511395815 0.421458104188 0.432872734815} Si8 46 1
7 {} {0.588396443971 0.37125295537 0.448496818825} N4 47 1
14 {} {0.569818287014 0.322205045816 0.363224889392} Si9 48 1
14 {} {0.564113910058 0.367950302254 0.557473371411} Si10 49 1
7 {} {0.59965991759 0.386043527118 0.643796414044} N5 50 1
7 {} {0.603456427391 0.259141879122 0.32379751775} N6 51 1
1 {} {0.644091846764 0.643162695463 0.556833439494} H22 52 1
1 {} {0.68302778877 0.625932428268 0.473051075397} H23 53 1
1 {} {0.611522846357 0.625457584506 0.306816709632} H24 54 1
1 {} {0.558779040507 0.580270946885 0.575112456377} H25 55 1
1 {} {0.537380260675 0.53687399995 0.485734413345} H26 56 1
1 {} {0.535312135083 0.624846942656 0.485265826951} H27 57 1
1 {} {0.592851928257 0.825808486026 0.452990852662} H28 58 1
1 {} {0.595525944054 0.781682413097 0.555331671904} H29 59 1
1 {} {0.561862520264 0.751506639678 0.467343581324} H30 60 1
1 {} {0.644348059239 0.752680779368 0.2890978631} H31 61 1
1 {} {0.688883425532 0.80488246046 0.499625830337} H32 62 1
1 {} {0.645553415219 0.416947365872 0.334606955009} H33 63 1
1 {} {0.673822604557 0.399882781794 0.486156255441} H34 64 1
1 {} {0.527300060199 0.289848143678 0.3946629845} H35 65 1
1 {} {0.560620374619 0.364896884296 0.281649364068} H36 66 1
1 {} {0.526943825122 0.416005226162 0.564502337925} H37 67 1
1 {} {0.546982335176 0.297505478275 0.567957740879} H38 68 1
1 {} {0.60535774789 0.434056767733 0.65896647532} H39 69 1
1 {} {0.626472100361 0.357310856605 0.656859789115} H40 70 1
1 {} {0.628169144355 0.269917274762 0.278812885495} H41 71 1
1 {} {0.612801026548 0.220363280043 0.363898758715} 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
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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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Color string {{#65d9f0}}
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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