iterations/neb0_image03_iter71.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 {} {0.205201773029 0.528714733885 0.31634394099} C1 1 1
14 {} {0.260486129893 0.495087395389 0.27409763775} Si1 2 1
14 {} {0.158842144347 0.537697753993 0.232681839215} Si2 3 1
8 {} {0.276403116922 0.541049988612 0.18413384204} O1 4 1
8 {} {0.29668418507 0.507866985196 0.34628677079} O2 5 1
6 {} {0.260097888252 0.401001222586 0.25903128868} C2 6 1
6 {} {0.12861928769 0.456189150291 0.214966264746} C3 7 1
8 {} {0.184346554903 0.561116416177 0.138886924428} O3 8 1
8 {} {0.122424360307 0.598729191887 0.250094368072} O4 9 1
14 {} {0.352545394203 0.54102406545 0.346144312708} Si3 10 1
7 {} {0.387400727962 0.476309339988 0.387863543669} N1 11 1
14 {} {0.445731781122 0.480553717124 0.358720731852} Si4 12 1
14 {} {0.366077616096 0.421749089007 0.474317178574} Si5 13 1
7 {} {0.339717252182 0.464886485731 0.55543841528} N2 14 1
7 {} {0.476708184172 0.555743691685 0.384692761998} N3 15 1
1 {} {0.193836013948 0.497207478479 0.372153030933} H1 16 1
1 {} {0.212768077465 0.579752074395 0.341938924165} H2 17 1
1 {} {0.246796200605 0.547165696674 0.144108460396} H3 18 1
1 {} {0.25659758306 0.3808433406 0.326778430154} H4 19 1
1 {} {0.292507971952 0.383674048784 0.233486512324} H5 20 1
1 {} {0.23390899866 0.381493656747 0.21747508078} H6 21 1
1 {} {0.101462111505 0.459666469234 0.16547156988} H7 22 1
1 {} {0.114667891266 0.435824765842 0.277839317287} H8 23 1
1 {} {0.15379027797 0.419298574218 0.19065841285} H9 24 1
1 {} {0.167279028917 0.584076977009 0.0923946246014} H10 25 1
1 {} {0.0943591044796 0.590296829879 0.283135669564} H11 26 1
1 {} {0.366887268356 0.555913592049 0.249266480986} H12 27 1
1 {} {0.352294489658 0.599881545522 0.40235731566} H13 28 1
1 {} {0.46654252783 0.419777890795 0.414202712887} H14 29 1
1 {} {0.44850072638 0.472879533659 0.258571871564} H15 30 1
1 {} {0.334820256307 0.376204143675 0.432121941306} H16 31 1
1 {} {0.405189318035 0.391600930642 0.511272306924} H17 32 1
1 {} {0.30589343209 0.480978454193 0.549221199779} H18 33 1
1 {} {0.356961289228 0.489879458951 0.603295051461} H19 34 1
1 {} {0.487421979806 0.57987364839 0.313465140594} H20 35 1
1 {} {0.491055375402 0.574495295047 0.443793985988} H21 36 1
6 {} {0.647198333268 0.633426096529 0.50067341989} C4 37 1
14 {} {0.607869056848 0.570219151572 0.441727318891} Si6 38 1
14 {} {0.647944402289 0.720428602305 0.456826819762} Si7 39 1
8 {} {0.621140496285 0.577357846678 0.330999224631} O5 40 1
8 {} {0.62628642259 0.492966996762 0.47405438583} O6 41 1
6 {} {0.548087300961 0.579166509323 0.478500641487} C5 42 1
6 {} {0.602928287992 0.772568057638 0.503523552512} C6 43 1
8 {} {0.638856478764 0.715610408561 0.345361208202} O7 44 1
8 {} {0.697068284873 0.756637857356 0.468338013856} O8 45 1
14 {} {0.641887669682 0.418206077322 0.44476635866} Si8 46 1
7 {} {0.598014398948 0.366806995784 0.466254576235} N4 47 1
14 {} {0.581061550825 0.315876875212 0.379401673944} Si9 48 1
14 {} {0.574376099928 0.367093379151 0.572014688796} Si10 49 1
7 {} {0.619575027858 0.389989377116 0.680962867505} N5 50 1
7 {} {0.614350677256 0.261281752534 0.352091993331} N6 51 1
1 {} {0.645668242184 0.636463775677 0.574361222067} H22 52 1
1 {} {0.679337446302 0.609481077101 0.488211349587} H23 53 1
1 {} {0.626531035961 0.626725259696 0.320573380383} H24 54 1
1 {} {0.547642494161 0.559564012985 0.546812214343} H25 55 1
1 {} {0.518434956784 0.55483269043 0.440344700792} H26 56 1
1 {} {0.538945506906 0.637728213398 0.480845323206} H27 57 1
1 {} {0.603137118992 0.822604176809 0.471612231533} H28 58 1
1 {} {0.603938005886 0.777665693955 0.576796604915} H29 59 1
1 {} {0.571361142225 0.748272729491 0.484054669729} H30 60 1
1 {} {0.653015104068 0.749775777202 0.311145936753} H31 61 1
1 {} {0.69907098536 0.795573343556 0.513693597605} H32 62 1
1 {} {0.656738732638 0.415160139828 0.348179739299} H33 63 1
1 {} {0.682335443773 0.398776013335 0.49881877497} H34 64 1
1 {} {0.538214830048 0.28132745742 0.404958246825} H35 65 1
1 {} {0.571759736402 0.358721821806 0.292762417801} H36 66 1
1 {} {0.541890878808 0.420234794862 0.568187637099} H37 67 1
1 {} {0.555620690491 0.301375023639 0.57975919925} H38 68 1
1 {} {0.618318816253 0.412115887184 0.668175319504} H39 69 1
1 {} {0.627664314707 0.365856214769 0.66516326885} H40 70 1
1 {} {0.646807192604 0.268030095739 0.297709719474} H41 71 1
1 {} {0.629773530675 0.220880380843 0.395438102348} 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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Atom2 reference AsymmetricAtom
Key int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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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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