iterations/neb0_image05_iter14.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 {} {0.212876377233 0.527289448777 0.322446347925} C1 1 1
14 {} {0.266807998024 0.490305878154 0.280662740322} Si1 2 1
14 {} {0.166191085164 0.535756605541 0.241456959857} Si2 3 1
8 {} {0.279413962043 0.523390118134 0.182857734553} O1 4 1
8 {} {0.306782210961 0.510590258525 0.351598344999} O2 5 1
6 {} {0.264843684079 0.397122278004 0.273603120121} C2 6 1
6 {} {0.134648632228 0.456048002451 0.223720992105} C3 7 1
8 {} {0.190663758006 0.561620148933 0.147190539475} O3 8 1
8 {} {0.130843165163 0.596860613169 0.268385257947} O4 9 1
14 {} {0.358271180313 0.539485625187 0.356716101903} Si3 10 1
7 {} {0.392958422099 0.4765660669 0.398375161317} N1 11 1
14 {} {0.447153877829 0.474835372686 0.357043187886} Si4 12 1
14 {} {0.372608692418 0.422412700185 0.481206952649} Si5 13 1
7 {} {0.343501113467 0.460192239898 0.566548193072} N2 14 1
7 {} {0.468600477247 0.55482222071 0.362386923884} N3 15 1
1 {} {0.201274190778 0.498666671541 0.380918072557} H1 16 1
1 {} {0.220727279216 0.578114522019 0.346620074292} H2 17 1
1 {} {0.25389182841 0.543501764964 0.152086938159} H3 18 1
1 {} {0.259694430145 0.374130203898 0.339439662377} H4 19 1
1 {} {0.29656507619 0.378081226452 0.246857345507} H5 20 1
1 {} {0.238070117885 0.380010258095 0.228919438128} H6 21 1
1 {} {0.108133018078 0.462250845524 0.173662778933} H7 22 1
1 {} {0.119111660609 0.438306715313 0.285907491861} H8 23 1
1 {} {0.157055603297 0.416248657279 0.200093511731} H9 24 1
1 {} {0.172181175613 0.584706854555 0.103959253197} H10 25 1
1 {} {0.102459500996 0.584538997792 0.294467968339} H11 26 1
1 {} {0.374651393028 0.559469505073 0.266856770959} H12 27 1
1 {} {0.357140366409 0.598323865095 0.417734406268} H13 28 1
1 {} {0.471476536349 0.422793009571 0.409983580021} H14 29 1
1 {} {0.449572442898 0.457575956326 0.260559900169} H15 30 1
1 {} {0.341163711744 0.373232411908 0.440847932309} H16 31 1
1 {} {0.412107909248 0.388136291059 0.520382955235} H17 32 1
1 {} {0.311894998841 0.476679357865 0.555582636058} H18 33 1
1 {} {0.359509094943 0.490586462007 0.610517089403} H19 34 1
1 {} {0.492186854421 0.569600420601 0.31772550777} H20 35 1
1 {} {0.474472414041 0.576952914568 0.42228379946} H21 36 1
6 {} {0.647374518023 0.638574331232 0.490177258893} C4 37 1
14 {} {0.60800697909 0.574791661413 0.442542053132} Si6 38 1
14 {} {0.64496843799 0.725205938031 0.445368487411} Si7 39 1
8 {} {0.60540207542 0.583027867181 0.332783963375} O5 40 1
8 {} {0.6275298869 0.499967346853 0.466588903837} O6 41 1
6 {} {0.551272887317 0.58107267359 0.492334148711} C5 42 1
6 {} {0.597385358996 0.775651192143 0.490097349341} C6 43 1
8 {} {0.640623312891 0.714425848581 0.334883022472} O7 44 1
8 {} {0.692586227157 0.766550745416 0.461019282286} O8 45 1
14 {} {0.638113692069 0.422083252775 0.438681287819} Si8 46 1
7 {} {0.592835134045 0.369925672656 0.456946393312} N4 47 1
14 {} {0.573303480577 0.32058356043 0.36832673104} Si9 48 1
14 {} {0.568030332487 0.366584689245 0.562999843759} Si10 49 1
7 {} {0.603361289122 0.385342265734 0.650157403692} N5 50 1
7 {} {0.608245895556 0.257964130475 0.330951762594} N6 51 1
1 {} {0.6431904087 0.640070399236 0.563251664452} H22 52 1
1 {} {0.681415362225 0.619795256972 0.47776157649} H23 53 1
1 {} {0.617838827331 0.625315398291 0.310865799649} H24 54 1
1 {} {0.55107334748 0.571019640921 0.564270640535} H25 55 1
1 {} {0.529734840336 0.543671404207 0.460505824138} H26 56 1
1 {} {0.536469745994 0.630719037173 0.480726805195} H27 57 1
1 {} {0.596618772588 0.826073961765 0.460686924393} H28 58 1
1 {} {0.599431838116 0.781166652671 0.563040419219} H29 59 1
1 {} {0.565313066496 0.751497757811 0.474896906584} H30 60 1
1 {} {0.648683289612 0.751812213551 0.296934057073} H31 61 1
1 {} {0.692927028482 0.801588837698 0.505644072224} H32 62 1
1 {} {0.649680109352 0.417045792783 0.34194665563} H33 63 1
1 {} {0.677322582431 0.401741976936 0.493509734526} H34 64 1
1 {} {0.531487141588 0.288702809984 0.40117995046} H35 65 1
1 {} {0.56508271587 0.363540427435 0.288764969414} H36 66 1
1 {} {0.530939396528 0.415984830075 0.569651577405} H37 67 1
1 {} {0.55094118651 0.297135085701 0.575067599267} H38 68 1
1 {} {0.609919300808 0.433961158478 0.665245816214} H39 69 1
1 {} {0.63039190451 0.356224259554 0.663426399633} H40 70 1
1 {} {0.632873475036 0.26905693143 0.286765919632} H41 71 1
1 {} {0.617799767804 0.220223451509 0.372201270183} 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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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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