iterations/neb0_image06_iter58.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_image06
@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 {} {0.217351151354 0.526388692272 0.329231638533} C1 1 1
14 {} {0.271166921544 0.489196108956 0.28794957754} Si1 2 1
14 {} {0.170867553018 0.534797677012 0.249031845585} Si2 3 1
8 {} {0.283632436237 0.519349472094 0.188285034276} O1 4 1
8 {} {0.309337116079 0.512683330816 0.36025229183} O2 5 1
6 {} {0.269793268031 0.395766185007 0.282413464829} C2 6 1
6 {} {0.13951039855 0.455097960504 0.230954700202} C3 7 1
8 {} {0.195351042622 0.562294628032 0.15551327588} O3 8 1
8 {} {0.135123232612 0.595061614291 0.277995035253} O4 9 1
14 {} {0.361002288717 0.538656318845 0.362892308829} Si3 10 1
7 {} {0.393705228035 0.472418080404 0.401218434281} N1 11 1
14 {} {0.445157796216 0.471660306595 0.347617025507} Si4 12 1
14 {} {0.376470007342 0.420376656615 0.487922237317} Si5 13 1
7 {} {0.34804198438 0.458834896676 0.574762592966} N2 14 1
7 {} {0.453669486952 0.556110856709 0.331381489209} N3 15 1
1 {} {0.206266814618 0.498053226537 0.388324093841} H1 16 1
1 {} {0.22595181588 0.577061652396 0.353028050507} H2 17 1
1 {} {0.258843929278 0.542419965862 0.158793116132} H3 18 1
1 {} {0.264466841526 0.372524578478 0.348088568261} H4 19 1
1 {} {0.30147958419 0.376526281669 0.255588700825} H5 20 1
1 {} {0.243027029864 0.378941752192 0.237367374614} H6 21 1
1 {} {0.112973910937 0.461641407383 0.1811953828} H7 22 1
1 {} {0.123893517327 0.438068750411 0.293353612462} H8 23 1
1 {} {0.16143521371 0.414644465814 0.20768240667} H9 24 1
1 {} {0.176616301814 0.584346092984 0.111995822973} H10 25 1
1 {} {0.107043422107 0.58151501969 0.303739711303} H11 26 1
1 {} {0.377028255814 0.558535004483 0.273807361212} H12 27 1
1 {} {0.362507754184 0.59680938184 0.425955285638} H13 28 1
1 {} {0.476183054633 0.435271108167 0.405739787454} H14 29 1
1 {} {0.4483189349 0.43778893079 0.256670055168} H15 30 1
1 {} {0.344940709376 0.369652281156 0.452382003312} H16 31 1
1 {} {0.416525896867 0.387721241669 0.527967114971} H17 32 1
1 {} {0.316410387954 0.475865708906 0.564012687988} H18 33 1
1 {} {0.363521832576 0.490098735614 0.618555444844} H19 34 1
1 {} {0.485617125695 0.565414329139 0.31578770918} H20 35 1
1 {} {0.444204755602 0.584996815459 0.384276362022} H21 36 1
6 {} {0.65127306156 0.641372390564 0.482911171939} C4 37 1
14 {} {0.610660678888 0.577824830378 0.443220495478} Si6 38 1
14 {} {0.642499925918 0.727299139687 0.436663293118} Si7 39 1
8 {} {0.596194284333 0.586812539473 0.338377985519} O5 40 1
8 {} {0.62901693311 0.501331884183 0.459458320568} O6 41 1
6 {} {0.559557163511 0.581299438583 0.511717807688} C5 42 1
6 {} {0.593012759217 0.775813812405 0.481135012101} C6 43 1
8 {} {0.637833492924 0.715313494283 0.326402497026} O7 44 1
8 {} {0.688528395459 0.773299796197 0.450611742294} O8 45 1
14 {} {0.634742751157 0.422335833828 0.430893358086} Si8 46 1
7 {} {0.588226611905 0.371995732718 0.450082703147} N4 47 1
14 {} {0.567973226397 0.322044351006 0.359942738354} Si9 48 1
14 {} {0.563904169463 0.366677551513 0.556549154355} Si10 49 1
7 {} {0.598710757276 0.385794311954 0.642087262115} N5 50 1
7 {} {0.603051467268 0.258807922887 0.322428898908} N6 51 1
1 {} {0.643971636602 0.642984145065 0.554921707324} H22 52 1
1 {} {0.687069521064 0.629256139925 0.474521074513} H23 53 1
1 {} {0.609843597313 0.623804347646 0.306532314779} H24 54 1
1 {} {0.563489632584 0.585595287171 0.584786504789} H25 55 1
1 {} {0.545162561031 0.533010412305 0.494288034268} H26 56 1
1 {} {0.537399515495 0.621517995336 0.488118731659} H27 57 1
1 {} {0.591901887924 0.826546241655 0.452075069931} H28 58 1
1 {} {0.594997355471 0.782042372525 0.554111989125} H29 59 1
1 {} {0.560526437992 0.75245740486 0.46667166005} H30 60 1
1 {} {0.643921069098 0.75273339456 0.286867287712} H31 61 1
1 {} {0.688246725141 0.805571820725 0.499378431716} H32 62 1
1 {} {0.644779122451 0.416896016634 0.334273236923} H33 63 1
1 {} {0.673521685575 0.400356742631 0.485945831258} H34 64 1
1 {} {0.526694005771 0.289522508311 0.393790943129} H35 65 1
1 {} {0.56030761569 0.364571428934 0.281609963041} H36 66 1
1 {} {0.52613586948 0.41636242291 0.565269903724} H37 67 1
1 {} {0.546262382206 0.297589933963 0.567423936417} H38 68 1
1 {} {0.604861513269 0.434848663571 0.658648721402} H39 69 1
1 {} {0.626341778296 0.357292473858 0.656677298547} H40 70 1
1 {} {0.627421989928 0.269753409175 0.277647159991} H41 71 1
1 {} {0.612199356197 0.219977340795 0.362033897308} 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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@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 {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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