iterations/neb0_image04_iter1.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_image04
@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 {} {0.210250681968 0.527747401599 0.318202101253} C1 1 1
14 {} {0.264191822451 0.490782294267 0.276351420419} Si1 2 1
14 {} {0.163544537247 0.536272590194 0.237232416692} Si2 3 1
8 {} {0.27681571081 0.523996275195 0.178612125585} O1 4 1
8 {} {0.304135623609 0.511049604342 0.347370855302} O2 5 1
6 {} {0.262216332039 0.397584077751 0.269341616897} C2 6 1
6 {} {0.13201795518 0.456544892618 0.219451175376} C3 7 1
8 {} {0.188048121722 0.562065389342 0.142928363444} O3 8 1
8 {} {0.128199295748 0.597440918576 0.264060824926} O4 9 1
14 {} {0.355634984614 0.539959673859 0.352417788094} Si3 10 1
7 {} {0.390381085668 0.477052708114 0.394053195299} N1 11 1
14 {} {0.444829637571 0.475528184569 0.353220801253} Si4 12 1
14 {} {0.369995331357 0.422866149563 0.476852522106} Si5 13 1
7 {} {0.340882181575 0.46070004538 0.562258915898} N2 14 1
7 {} {0.466801622923 0.555262513927 0.359406850532} N3 15 1
1 {} {0.198631963729 0.499154799549 0.376709661433} H1 16 1
1 {} {0.218064317486 0.578586256554 0.342404648572} H2 17 1
1 {} {0.251232958909 0.543982362443 0.147870971876} H3 18 1
1 {} {0.257060613428 0.374650648635 0.33522983803} H4 19 1
1 {} {0.293942180177 0.378612392293 0.242543775933} H5 20 1
1 {} {0.235440231762 0.380488153307 0.224628673606} H6 21 1
1 {} {0.105495620415 0.462705798682 0.169402774942} H7 22 1
1 {} {0.116485086404 0.438779731648 0.28162186433} H8 23 1
1 {} {0.154425605468 0.41674630413 0.19582489968} H9 24 1
1 {} {0.169570575277 0.585177297741 0.0996872783105} H10 25 1
1 {} {0.099822240551 0.585063098798 0.290169185435} H11 26 1
1 {} {0.372033552727 0.559948323306 0.26248315531} H12 27 1
1 {} {0.354503715696 0.59884579472 0.413508919491} H13 28 1
1 {} {0.468839644601 0.423098803683 0.405836967619} H14 29 1
1 {} {0.446929615855 0.458202632169 0.256401949487} H15 30 1
1 {} {0.338509919392 0.373696580469 0.43659411218} H16 31 1
1 {} {0.40946257718 0.388631893568 0.516170040092} H17 32 1
1 {} {0.309259103991 0.477159738878 0.55132545545} H18 33 1
1 {} {0.356906311764 0.491064295185 0.606291751103} H19 34 1
1 {} {0.489660012614 0.570176357791 0.31334504962} H20 35 1
1 {} {0.472618176696 0.577385982946 0.419369252738} H21 36 1
6 {} {0.649946128745 0.63805686636 0.494503848101} C4 37 1
14 {} {0.610453756462 0.574215683942 0.446568614421} Si6 38 1
14 {} {0.647578106214 0.724692639369 0.449635223591} Si7 39 1
8 {} {0.608187932745 0.582494705853 0.336922180124} O5 40 1
8 {} {0.630138993544 0.499456566597 0.470839266795} O6 41 1
6 {} {0.553353610196 0.580360395126 0.495596228986} C5 42 1
6 {} {0.600003597507 0.775143930485 0.494350685035} C6 43 1
8 {} {0.64325783136 0.713960818021 0.339184403927} O7 44 1
8 {} {0.695225079556 0.76604977784 0.465312303457} O8 45 1
14 {} {0.640766111684 0.421599271534 0.442948502651} Si8 46 1
7 {} {0.595429781695 0.369402718443 0.461063235794} N4 47 1
14 {} {0.575873149175 0.320208019578 0.372556212541} Si9 48 1
14 {} {0.570776498464 0.366111628557 0.567590422778} Si10 49 1
7 {} {0.605969793743 0.384861325818 0.654518725836} N5 50 1
7 {} {0.610924423131 0.257511326911 0.335295413133} N6 51 1
1 {} {0.645806451729 0.639596795357 0.56757916004} H22 52 1
1 {} {0.684006858978 0.619231446733 0.48204336792} H23 53 1
1 {} {0.620487165933 0.624857035813 0.315119678122} H24 54 1
1 {} {0.553534351385 0.570385069528 0.567743199723} H25 55 1
1 {} {0.531272872307 0.543414636555 0.463819777007} H26 56 1
1 {} {0.538932824474 0.630334157568 0.484779647216} H27 57 1
1 {} {0.599257722784 0.825582987377 0.464978880126} H28 58 1
1 {} {0.60206838969 0.780668695076 0.567281283707} H29 59 1
1 {} {0.567941938387 0.750976403512 0.479150098597} H30 60 1
1 {} {0.651309734779 0.751335625654 0.301231276099} H31 61 1
1 {} {0.695553975869 0.80110004307 0.50992853668} H32 62 1
1 {} {0.652312120738 0.416532779345 0.346217386623} H33 63 1
1 {} {0.679943068907 0.401213134667 0.497732400261} H34 64 1
1 {} {0.5341037623 0.288171489012 0.405447161154} H35 65 1
1 {} {0.567717315475 0.36305677589 0.292979362463} H36 66 1
1 {} {0.533587476987 0.415501850004 0.573748950908} H37 67 1
1 {} {0.553553699373 0.296710055457 0.579275587829} H38 68 1
1 {} {0.612555911393 0.433452709201 0.669482142887} H39 69 1
1 {} {0.632983538315 0.35575245595 0.667608559614} H40 70 1
1 {} {0.635544210543 0.268560387175 0.291048517923} H41 71 1
1 {} {0.620480724483 0.219732778236 0.376546687432} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end