iterations/neb0_image07_iter5.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_image07
@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 {} {0.218047039037 0.526326685708 0.330874883272} C1 1 1
14 {} {0.272018503404 0.489360469341 0.289082381672} Si1 2 1
14 {} {0.171369932034 0.534845668033 0.24988211734} Si2 3 1
8 {} {0.284612682789 0.522507686419 0.191253739146} O1 4 1
8 {} {0.311976671919 0.509660615713 0.359996390258} O2 5 1
6 {} {0.270032781978 0.39616898178 0.281993883647} C2 6 1
6 {} {0.139836069661 0.45511263614 0.232124952475} C3 7 1
8 {} {0.195867204295 0.560674877189 0.155583516105} O3 8 1
8 {} {0.13602194046 0.595945094659 0.276769276935} O4 9 1
14 {} {0.363472670431 0.5384780674 0.365086811468} Si3 10 1
7 {} {0.398281757761 0.475628746603 0.40668160597} N1 11 1
14 {} {0.452083580689 0.473865184907 0.365245626713} Si4 12 1
14 {} {0.377732398133 0.421540944062 0.489744255456} Si5 13 1
7 {} {0.348716574662 0.459205508169 0.574895547894} N2 14 1
7 {} {0.47296749571 0.553493841583 0.369982319715} N3 15 1
1 {} {0.206462194068 0.497718725911 0.389347987178} H1 16 1
1 {} {0.225901113778 0.577147735181 0.355051270631} H2 17 1
1 {} {0.259066900954 0.542544394534 0.160521386744} H3 18 1
1 {} {0.264885323143 0.373201024935 0.347869517568} H4 19 1
1 {} {0.301763931652 0.377151879352 0.255233782975} H5 20 1
1 {} {0.243267373762 0.379053952287 0.237317536056} H6 21 1
1 {} {0.113318993146 0.461280845776 0.182068127348} H7 22 1
1 {} {0.124303016296 0.437347295975 0.294302631452} H8 23 1
1 {} {0.162250080099 0.415304253558 0.208496951726} H9 24 1
1 {} {0.177390144726 0.583737774744 0.112373730275} H10 25 1
1 {} {0.107651870481 0.583612646633 0.302845249595} H11 26 1
1 {} {0.379848986435 0.558521426451 0.275206312988} H12 27 1
1 {} {0.362332682511 0.597386363265 0.426143420375} H13 28 1
1 {} {0.476695625152 0.421828750411 0.418451499088} H14 29 1
1 {} {0.45479464714 0.456704629419 0.269091020367} H15 30 1
1 {} {0.346346307013 0.372261285537 0.449244282375} H16 31 1
1 {} {0.417303817528 0.387181927462 0.528792496249} H17 32 1
1 {} {0.317100112157 0.475718350103 0.56398611914} H18 33 1
1 {} {0.364700393785 0.489607718437 0.618901146274} H19 34 1
1 {} {0.497396247747 0.568801177615 0.326043675738} H20 35 1
1 {} {0.479183561356 0.576228254206 0.43027364174} H21 36 1
6 {} {0.642175800624 0.639468132285 0.481739293619} C4 37 1
14 {} {0.602772924868 0.575728867905 0.434393532887} Si6 38 1
14 {} {0.639793470339 0.726137755639 0.437021498379} Si7 39 1
8 {} {0.600218237049 0.58390696294 0.324205936758} O5 40 1
8 {} {0.62231080984 0.501021697734 0.458187992881} O6 41 1
6 {} {0.546709183953 0.581906357804 0.484822614586} C5 42 1
6 {} {0.592192395848 0.776599537231 0.481689841814} C6 43 1
8 {} {0.635425129254 0.715359520256 0.326479570107} O7 44 1
8 {} {0.687363555181 0.767487215437 0.452633076879} O8 45 1
14 {} {0.632878734703 0.422910378058 0.430217834197} Si8 46 1
7 {} {0.587661425515 0.370983158147 0.448794904097} N4 47 1
14 {} {0.56818796852 0.32131589037 0.35980685701} Si9 48 1
14 {} {0.562742636372 0.367503985241 0.554232081395} Si10 49 1
7 {} {0.598276146498 0.386330091884 0.64193676597} N5 50 1
7 {} {0.603031393745 0.258986015353 0.322596286915} N6 51 1
1 {} {0.637981616511 0.641023921229 0.554880009009} H22 52 1
1 {} {0.676203575347 0.620715679806 0.469371727816} H23 53 1
1 {} {0.612675433776 0.626341738039 0.302423982264} H24 54 1
1 {} {0.545906455317 0.571985803693 0.555538046076} H25 55 1
1 {} {0.525272710945 0.544564553858 0.452749655624} H26 56 1
1 {} {0.531248968878 0.631796226868 0.472247808384} H27 57 1
1 {} {0.591431850884 0.82701517549 0.452302049391} H28 58 1
1 {} {0.594243278904 0.782110132262 0.554628841513} H29 59 1
1 {} {0.560112386464 0.752430572549 0.466486401137} H30 60 1
1 {} {0.643489934913 0.752779364808 0.288542584962} H31 61 1
1 {} {0.687732764061 0.802540201717 0.497248792828} H32 62 1
1 {} {0.644494713264 0.417994570716 0.333558447586} H33 63 1
1 {} {0.67213683386 0.40268042303 0.485109999583} H34 64 1
1 {} {0.52628944536 0.289650265462 0.392791400436} H35 65 1
1 {} {0.559885984477 0.364529498292 0.280321111603} H36 66 1
1 {} {0.525809565537 0.416918626139 0.561278347664} H37 67 1
1 {} {0.545748450662 0.298125532873 0.566697331356} H38 68 1
1 {} {0.604730776618 0.434936236458 0.656878653273} H39 69 1
1 {} {0.625212752882 0.357150665425 0.655022497635} H40 70 1
1 {} {0.62769894197 0.270005916251 0.27839651037} H41 71 1
1 {} {0.612630978604 0.22120685315 0.363816746334} 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
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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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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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