iterations/neb0_image05_iter66.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 {} {0.214442673934 0.526978721773 0.323798433791} C1 1 1
14 {} {0.267831782509 0.489283015175 0.282463144782} Si1 2 1
14 {} {0.167668363132 0.53525872391 0.243555318435} Si2 3 1
8 {} {0.280684872425 0.520060787718 0.183526531339} O1 4 1
8 {} {0.306683040209 0.511999349947 0.354929225842} O2 5 1
6 {} {0.266240437299 0.396176887501 0.27680800111} C2 6 1
6 {} {0.136233358079 0.455500873488 0.225798167503} C3 7 1
8 {} {0.191716143746 0.562227567014 0.149367568816} O3 8 1
8 {} {0.132088220604 0.595480614452 0.27281691002} O4 9 1
14 {} {0.358140033009 0.539166163401 0.35841491262} Si3 10 1
7 {} {0.391774502338 0.47417812191 0.397401735841} N1 11 1
14 {} {0.443921902868 0.472201355053 0.347464234024} Si4 12 1
14 {} {0.373334200629 0.421136079976 0.483297468103} Si5 13 1
7 {} {0.344773023673 0.459746203205 0.568700688716} N2 14 1
7 {} {0.457240789453 0.556047112792 0.338095406837} N3 15 1
1 {} {0.20295541553 0.498828856555 0.382751408672} H1 16 1
1 {} {0.22267092945 0.577822259025 0.347419796218} H2 17 1
1 {} {0.255877808267 0.542664040566 0.153575408021} H3 18 1
1 {} {0.260758194912 0.372844401741 0.342277967651} H4 19 1
1 {} {0.297820296676 0.376839077007 0.249905847526} H5 20 1
1 {} {0.239451366784 0.379677788412 0.231646437798} H6 21 1
1 {} {0.10970676176 0.462104566592 0.175822600999} H7 22 1
1 {} {0.120566943614 0.438398618643 0.288216406802} H8 23 1
1 {} {0.158190086556 0.415054639404 0.202449234953} H9 24 1
1 {} {0.172836394462 0.585012122779 0.106615540796} H10 25 1
1 {} {0.103850633641 0.581970545654 0.298397054933} H11 26 1
1 {} {0.374257992385 0.559399087933 0.268599442424} H12 27 1
1 {} {0.358809739201 0.59745673368 0.421091326725} H13 28 1
1 {} {0.473637323373 0.430519309111 0.405011281234} H14 29 1
1 {} {0.446312163458 0.443696807532 0.255217731646} H15 30 1
1 {} {0.341951416159 0.371015017557 0.445487068636} H16 31 1
1 {} {0.413349541949 0.388070785881 0.522126602053} H17 32 1
1 {} {0.313111996523 0.476035719624 0.557873226384} H18 33 1
1 {} {0.360482943328 0.490480198126 0.612508111954} H19 34 1
1 {} {0.488164546894 0.566369991339 0.311909995931} H20 35 1
1 {} {0.452598228378 0.583479096729 0.394235637817} H21 36 1
6 {} {0.652075917225 0.641220045036 0.488114861915} C4 37 1
14 {} {0.611670410483 0.576544520517 0.447402199359} Si6 38 1
14 {} {0.645207797439 0.727180887139 0.442061195421} Si7 39 1
8 {} {0.599756921356 0.585607666655 0.339739051499} O5 40 1
8 {} {0.63060052521 0.500804351857 0.465191460246} O6 41 1
6 {} {0.5582275433 0.581627029207 0.509698224652} C5 42 1
6 {} {0.596566134769 0.775860937146 0.487292082263} C6 43 1
8 {} {0.639916859181 0.7152231682 0.332119682951} O7 44 1
8 {} {0.691793841656 0.771167770115 0.455791206774} O8 45 1
14 {} {0.637793086426 0.42226401388 0.437131469146} Si8 46 1
7 {} {0.59146695201 0.371031365743 0.454039039435} N4 47 1
14 {} {0.571655606572 0.321559828983 0.366325611735} Si9 48 1
14 {} {0.566953334985 0.366789130436 0.561255005383} Si10 49 1
7 {} {0.601680867659 0.385435155395 0.646737493699} N5 50 1
7 {} {0.606087402518 0.257962302987 0.32736400278} N6 51 1
1 {} {0.646603180463 0.64250540874 0.560761134513} H22 52 1
1 {} {0.687104960953 0.626342486961 0.477518010017} H23 53 1
1 {} {0.613753380752 0.624349836968 0.311234640264} H24 54 1
1 {} {0.561337572213 0.580687787412 0.582788010562} H25 55 1
1 {} {0.540831565991 0.535487197931 0.488370447022} H26 56 1
1 {} {0.538290102574 0.624732435286 0.489627561077} H27 57 1
1 {} {0.595440906568 0.826311499462 0.457903348655} H28 58 1
1 {} {0.598397449187 0.781962886345 0.560119945858} H29 59 1
1 {} {0.564421232648 0.751899211745 0.47230809273} H30 60 1
1 {} {0.647259650004 0.752071028385 0.292678470997} H31 61 1
1 {} {0.692173698878 0.80409770744 0.503298038356} H32 62 1
1 {} {0.648343860534 0.417177664504 0.339853860346} H33 63 1
1 {} {0.676646102785 0.400748702085 0.491462878953} H34 64 1
1 {} {0.5299660723 0.289549243228 0.399503867984} H35 65 1
1 {} {0.563496854779 0.364503131024 0.286258453874} H36 66 1
1 {} {0.529215840359 0.415006382502 0.56891587991} H37 67 1
1 {} {0.54987364421 0.296724450467 0.572235778991} H38 68 1
1 {} {0.608052015905 0.434604869274 0.663503190267} H39 69 1
1 {} {0.629428416733 0.356559965027 0.661539144226} H40 70 1
1 {} {0.630466560355 0.269050258788 0.283123156004} H41 71 1
1 {} {0.614987437859 0.219471308417 0.366965797925} 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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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