iterations/neb0_image01_iter70.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_image01
@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 {} {0.202866867651 0.52915893152 0.304973925351} C1 1 1
14 {} {0.256485084551 0.491457150493 0.26322120533} Si1 2 1
14 {} {0.155973919057 0.537526233663 0.224545036954} Si2 3 1
8 {} {0.268794154633 0.523516877052 0.164595481483} O1 4 1
8 {} {0.296788953685 0.511757555479 0.333362011907} O2 5 1
6 {} {0.25423042631 0.398303576079 0.25703874041} C2 6 1
6 {} {0.124053632196 0.458088517434 0.20702093854} C3 7 1
8 {} {0.180021148735 0.563273355161 0.129752777306} O3 8 1
8 {} {0.120746210551 0.598496970505 0.25317889866} O4 9 1
14 {} {0.348100824459 0.541332547625 0.339745806446} Si3 10 1
7 {} {0.38295996506 0.478779644666 0.382128498767} N1 11 1
14 {} {0.437326728111 0.476719991341 0.341079552308} Si4 12 1
14 {} {0.362433207743 0.424164321917 0.464287057607} Si5 13 1
7 {} {0.332923311872 0.46153623154 0.54946356991} N2 14 1
7 {} {0.459860800799 0.556124228283 0.347336122158} N3 15 1
1 {} {0.191053096286 0.501084577415 0.363786113986} H1 16 1
1 {} {0.210700867725 0.58016460311 0.328560304559} H2 17 1
1 {} {0.243537968593 0.545031282552 0.13473991665} H3 18 1
1 {} {0.248943865398 0.375369529449 0.322825494488} H4 19 1
1 {} {0.285882122192 0.37905673723 0.23036747478} H5 20 1
1 {} {0.227433109373 0.381472003892 0.212275700027} H6 21 1
1 {} {0.0976189897679 0.464765557448 0.156852387508} H7 22 1
1 {} {0.108330638719 0.440757875735 0.26924541877} H8 23 1
1 {} {0.14614977541 0.417862677358 0.183493758468} H9 24 1
1 {} {0.16149089729 0.586937658916 0.087231956579} H10 25 1
1 {} {0.0922937533518 0.585577005808 0.278075262396} H11 26 1
1 {} {0.364801045864 0.561808427874 0.250286272712} H12 27 1
1 {} {0.346406780202 0.600076113874 0.400978294662} H13 28 1
1 {} {0.461049212033 0.423628514214 0.393045078262} H14 29 1
1 {} {0.439182382798 0.459639596178 0.244161890991} H15 30 1
1 {} {0.331142883385 0.375181070817 0.423290006274} H16 31 1
1 {} {0.401862069017 0.389910770809 0.503332557542} H17 32 1
1 {} {0.301234907213 0.477566246053 0.53783429795} H18 33 1
1 {} {0.348482190255 0.492622544509 0.59312691017} H19 34 1
1 {} {0.482381083992 0.571238495538 0.300998007898} H20 35 1
1 {} {0.465644554674 0.578658716424 0.407276151424} H21 36 1
6 {} {0.657746051609 0.637519488212 0.50716835049} C4 37 1
14 {} {0.618316638983 0.57309534127 0.460118834936} Si6 38 1
14 {} {0.65540600809 0.724045824534 0.461650824339} Si7 39 1
8 {} {0.615906091366 0.580949953046 0.350413472866} O5 40 1
8 {} {0.638527895169 0.498606075822 0.484703160226} O6 41 1
6 {} {0.561029006968 0.578782954535 0.508968590864} C5 42 1
6 {} {0.607614941062 0.774268321196 0.506092040408} C6 43 1
8 {} {0.652378061556 0.7123006864 0.351270356914} O7 44 1
8 {} {0.702601276765 0.766411130832 0.477499165624} O8 45 1
14 {} {0.648715081715 0.420596613042 0.45640685786} Si8 46 1
7 {} {0.603225261456 0.368557212553 0.473954781649} N4 47 1
14 {} {0.583473557413 0.319520947825 0.385226917299} Si9 48 1
14 {} {0.578455029249 0.36400159722 0.580030413439} Si10 49 1
7 {} {0.613406935316 0.383442177786 0.667453020829} N5 50 1
7 {} {0.618112866083 0.256549608097 0.347453076104} N6 51 1
1 {} {0.654003422058 0.639103136141 0.580307175061} H22 52 1
1 {} {0.691823404344 0.618949832253 0.494008421472} H23 53 1
1 {} {0.628387676913 0.623038768224 0.328000851996} H24 54 1
1 {} {0.560812139975 0.569410060365 0.581295731938} H25 55 1
1 {} {0.539133622776 0.541457068742 0.477441264833} H26 56 1
1 {} {0.546347628619 0.628485921848 0.497297670696} H27 57 1
1 {} {0.606732941373 0.824847545333 0.477110306197} H28 58 1
1 {} {0.610095267373 0.779641587635 0.579046878771} H29 59 1
1 {} {0.575425263649 0.750189183858 0.491783962353} H30 60 1
1 {} {0.659822587875 0.749953655721 0.313246122539} H31 61 1
1 {} {0.702976255708 0.800540800916 0.523452038358} H32 62 1
1 {} {0.660255242864 0.415596816959 0.359739518042} H33 63 1
1 {} {0.687761539301 0.399742351851 0.511251259893} H34 64 1
1 {} {0.541598722934 0.287971930969 0.418210647072} H35 65 1
1 {} {0.575387845441 0.362418809954 0.305546162285} H36 66 1
1 {} {0.540692224786 0.412387648319 0.586786708424} H37 67 1
1 {} {0.562032653276 0.294117480745 0.591496336213} H38 68 1
1 {} {0.619881563563 0.432167352205 0.681316255424} H39 69 1
1 {} {0.640596085024 0.354760609218 0.680683096757} H40 70 1
1 {} {0.642487162232 0.267258650429 0.302307526411} H41 71 1
1 {} {0.627322489446 0.217969867717 0.387557599064} 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
Order 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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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