iterations/neb0_image07_iter44.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 {} {0.220136301613 0.526167842496 0.334045046431} C1 1 1
14 {} {0.273736650965 0.488908287848 0.292241844429} Si1 2 1
14 {} {0.173570051623 0.534596018615 0.253305701523} Si2 3 1
8 {} {0.286424844404 0.520264705782 0.193503529926} O1 4 1
8 {} {0.312860827462 0.511130144204 0.363803865018} O2 5 1
6 {} {0.272301240219 0.395647167955 0.286086930356} C2 6 1
6 {} {0.142144836228 0.454827579332 0.235679119158} C3 7 1
8 {} {0.197994405534 0.561446916294 0.159637692754} O3 8 1
8 {} {0.138146773256 0.594878706608 0.281665765846} O4 9 1
14 {} {0.36466056307 0.538409071791 0.367476945252} Si3 10 1
7 {} {0.396527061503 0.471950989413 0.408232014046} N1 11 1
14 {} {0.446290818677 0.468587992909 0.35036974209} Si4 12 1
14 {} {0.378950027988 0.419708536357 0.494665220363} Si5 13 1
7 {} {0.350262940314 0.458250043719 0.580254450595} N2 14 1
7 {} {0.448524797638 0.561463657738 0.328138355536} N3 15 1
1 {} {0.208733500968 0.497456765577 0.392553383691} H1 16 1
1 {} {0.228471455613 0.576838568241 0.358111014064} H2 17 1
1 {} {0.261377763289 0.542185790066 0.163289843985} H3 18 1
1 {} {0.267049694825 0.372279302284 0.351571911707} H4 19 1
1 {} {0.303981108658 0.376397119384 0.259390891096} H5 20 1
1 {} {0.245529817391 0.378794151964 0.241220828499} H6 21 1
1 {} {0.115606597605 0.461156123 0.185640098517} H7 22 1
1 {} {0.126524214064 0.437372412101 0.298019714604} H8 23 1
1 {} {0.164399366165 0.414724855954 0.212316374256} H9 24 1
1 {} {0.179189887874 0.583753984629 0.115912817938} H10 25 1
1 {} {0.109690293686 0.582173561679 0.307321363407} H11 26 1
1 {} {0.380871004589 0.557736116985 0.278215547978} H12 27 1
1 {} {0.36502957481 0.596756323302 0.429976704663} H13 28 1
1 {} {0.478644582229 0.431292994894 0.414153516187} H14 29 1
1 {} {0.453788249274 0.44145316769 0.260052929999} H15 30 1
1 {} {0.347744178821 0.369795743912 0.454251334322} H16 31 1
1 {} {0.419601186064 0.386679906714 0.532003529754} H17 32 1
1 {} {0.319032626967 0.475526257005 0.567881403469} H18 33 1
1 {} {0.366376669439 0.489539703254 0.622843332139} H19 34 1
1 {} {0.489501152452 0.562326897973 0.31933789567} H20 35 1
1 {} {0.442277559726 0.582774104634 0.391457730643} H21 36 1
6 {} {0.647792170697 0.64267207644 0.478235539727} C4 37 1
14 {} {0.609445146523 0.579615983264 0.439805974784} Si6 38 1
14 {} {0.638869271844 0.727960267743 0.432434848449} Si7 39 1
8 {} {0.594025823464 0.586697578044 0.331748640946} O5 40 1
8 {} {0.623937698286 0.501174244399 0.454336885683} O6 41 1
6 {} {0.560461960623 0.586930530394 0.511928046855} C5 42 1
6 {} {0.590165323847 0.776697260609 0.478120406776} C6 43 1
8 {} {0.633363624827 0.715759706607 0.322386329546} O7 44 1
8 {} {0.685730904852 0.77091314059 0.447441020081} O8 45 1
14 {} {0.631446129679 0.422621497702 0.4277192401} Si8 46 1
7 {} {0.585385942087 0.370913371431 0.443995177958} N4 47 1
14 {} {0.566157559033 0.321856118438 0.356787951476} Si9 48 1
14 {} {0.561088431855 0.36771321331 0.552716622512} Si10 49 1
7 {} {0.596801856982 0.386430013235 0.636591350477} N5 50 1
7 {} {0.600390877471 0.258354523016 0.317414889341} N6 51 1
1 {} {0.638084169845 0.641660062601 0.549702078604} H22 52 1
1 {} {0.682263564308 0.626371273527 0.46794369354} H23 53 1
1 {} {0.608150028924 0.624883965368 0.300524581579} H24 54 1
1 {} {0.557968814159 0.58404780418 0.585656780622} H25 55 1
1 {} {0.554496213859 0.531382803398 0.485423356089} H26 56 1
1 {} {0.535978710216 0.624654092977 0.481108188245} H27 57 1
1 {} {0.589338433298 0.827186325822 0.44845682496} H28 58 1
1 {} {0.592076051827 0.782692713169 0.551077811638} H29 59 1
1 {} {0.557869154083 0.753129845575 0.462983841126} H30 60 1
1 {} {0.641082265729 0.752883599973 0.283872846085} H31 61 1
1 {} {0.685666502155 0.804347709849 0.493867794169} H32 62 1
1 {} {0.642228258981 0.418274665422 0.329642183577} H33 63 1
1 {} {0.670563167371 0.402698235281 0.482090091423} H34 64 1
1 {} {0.524295265486 0.290029280138 0.389526655724} H35 65 1
1 {} {0.557749970075 0.365052817125 0.277208147312} H36 66 1
1 {} {0.524054053605 0.417184261239 0.561958209322} H37 67 1
1 {} {0.543615052941 0.297833718222 0.56344603921} H38 68 1
1 {} {0.602275344749 0.434887555255 0.653859181175} H39 69 1
1 {} {0.623674720349 0.357440210291 0.652345899368} H40 70 1
1 {} {0.625200363987 0.27021117818 0.274157328273} H41 71 1
1 {} {0.610032380932 0.220889760106 0.358665196995} 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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Atom1 reference AsymmetricAtom
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 {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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