iterations/neb0_image03_iter32.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 {} {0.207777323998 0.528225326672 0.314031942033} C1 1 1
14 {} {0.261609698018 0.491116754 0.272168614381} Si1 2 1
14 {} {0.161081312253 0.536691043459 0.233070029328} Si2 3 1
8 {} {0.274154714206 0.523878461778 0.174150853538} O1 4 1
8 {} {0.301717076376 0.511535470916 0.34307125358} O2 5 1
6 {} {0.259632591716 0.397966865188 0.265400374525} C2 6 1
6 {} {0.129471293171 0.457037692684 0.215299102724} C3 7 1
8 {} {0.185550461299 0.562559284243 0.138788672449} O3 8 1
8 {} {0.125779702294 0.597801518569 0.260276392283} O4 9 1
14 {} {0.353103718747 0.540525706998 0.348485798809} Si3 10 1
7 {} {0.38783790532 0.477547983706 0.390057327807} N1 11 1
14 {} {0.442122515599 0.475817457852 0.348550886107} Si4 12 1
14 {} {0.367464918354 0.423262281127 0.472819719096} Si5 13 1
7 {} {0.338292499611 0.461071067091 0.558269547387} N2 14 1
7 {} {0.463723837534 0.555777830594 0.354188632045} N3 15 1
1 {} {0.196118266421 0.499656628687 0.372516328692} H1 16 1
1 {} {0.215616140204 0.579086806141 0.338082769396} H2 17 1
1 {} {0.248718342495 0.544460355825 0.14357991439} H3 18 1
1 {} {0.254449825013 0.374907409384 0.331175778941} H4 19 1
1 {} {0.291339767208 0.378941839821 0.23860766275} H5 20 1
1 {} {0.232853934847 0.381004082868 0.220602167504} H6 21 1
1 {} {0.102958715793 0.463310002634 0.165228115657} H7 22 1
1 {} {0.113892358544 0.439370227575 0.277488998091} H8 23 1
1 {} {0.151821888086 0.41714947851 0.191722319155} H9 24 1
1 {} {0.16699994089 0.585684617654 0.0956881516879} H10 25 1
1 {} {0.0973571690593 0.585388379223 0.286127732014} H11 26 1
1 {} {0.369561891268 0.560558634625 0.258662199251} H12 27 1
1 {} {0.351963194795 0.599319093894 0.409556310951} H13 28 1
1 {} {0.466287157446 0.423619432545 0.401408439496} H14 29 1
1 {} {0.444272396567 0.458228945635 0.251926985254} H15 30 1
1 {} {0.336028465475 0.374167792157 0.432422582262} H16 31 1
1 {} {0.406956600223 0.389037202224 0.511945191379} H17 32 1
1 {} {0.306675318529 0.477556048485 0.547102240797} H18 33 1
1 {} {0.354251706642 0.491577544195 0.602069186643} H19 34 1
1 {} {0.487110587847 0.570344115587 0.309016116882} H20 35 1
1 {} {0.469307253093 0.577933764595 0.414250009548} H21 36 1
6 {} {0.652639027997 0.637760030037 0.498555444321} C4 37 1
14 {} {0.613205588291 0.573855310444 0.451003414654} Si6 38 1
14 {} {0.650215818723 0.72434433222 0.45369314146} Si7 39 1
8 {} {0.61037123068 0.582215224661 0.341273539829} O5 40 1
8 {} {0.63294660282 0.499193986525 0.474968977756} O6 41 1
6 {} {0.556261670035 0.579961619667 0.500678205075} C5 42 1
6 {} {0.602558488006 0.774751195142 0.498409443343} C6 43 1
8 {} {0.646161177351 0.713405218476 0.343157584629} O7 44 1
8 {} {0.697763635019 0.765751697463 0.469399058865} O8 45 1
14 {} {0.643348379064 0.421230376428 0.447310965721} Si8 46 1
7 {} {0.597971477277 0.368941186462 0.465147866026} N4 47 1
14 {} {0.578388194123 0.319837207222 0.376847834393} Si9 48 1
14 {} {0.573335498635 0.365648741072 0.571893439247} Si10 49 1
7 {} {0.608172929414 0.384312417616 0.657965234244} N5 50 1
7 {} {0.613377850867 0.256863490535 0.339164045599} N6 51 1
1 {} {0.648416737134 0.639159906774 0.571608877585} H22 52 1
1 {} {0.686724738628 0.619076793117 0.486086146649} H23 53 1
1 {} {0.622948219014 0.624315151761 0.319161201554} H24 54 1
1 {} {0.556279010681 0.570275857027 0.572889687309} H25 55 1
1 {} {0.534611035748 0.54252969165 0.468867922949} H26 56 1
1 {} {0.541612070742 0.629656833081 0.489237045789} H27 57 1
1 {} {0.601774504985 0.825179618933 0.469016109353} H28 58 1
1 {} {0.604608044621 0.78030159613 0.571364155628} H29 59 1
1 {} {0.570470084514 0.750609174733 0.483310147557} H30 60 1
1 {} {0.653889179432 0.750892846313 0.305173854618} H31 61 1
1 {} {0.69807010085 0.800797401937 0.514084866547} H32 62 1
1 {} {0.654806586804 0.416134552282 0.350398182107} H33 63 1
1 {} {0.682525915307 0.400834245163 0.501991962657} H34 64 1
1 {} {0.536605485905 0.287908450448 0.409623781344} H35 65 1
1 {} {0.570205157335 0.362684245642 0.29718908661} H36 66 1
1 {} {0.535976892996 0.414886523532 0.578225907195} H37 67 1
1 {} {0.556152379542 0.295995033557 0.583520091034} H38 68 1
1 {} {0.615044299496 0.433271151749 0.673635308084} H39 69 1
1 {} {0.635719487985 0.355188163076 0.671971627878} H40 70 1
1 {} {0.637869695054 0.268136733787 0.294982207222} H41 71 1
1 {} {0.622790192642 0.219279741371 0.380193391516} 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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Type string atom
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@data
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