iterations/neb0_image04_iter17.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 {} {0.210295177468 0.527773361869 0.318236565859} C1 1 1
14 {} {0.264207154186 0.490763922386 0.276474606484} Si1 2 1
14 {} {0.16361895059 0.536235796143 0.23725084284} Si2 3 1
8 {} {0.276765905848 0.523723166418 0.178578937388} O1 4 1
8 {} {0.304196528744 0.511071106991 0.347346742397} O2 5 1
6 {} {0.26225868643 0.397599599041 0.269441235626} C2 6 1
6 {} {0.132059579525 0.456541661541 0.219555497387} C3 7 1
8 {} {0.188108213349 0.562090159817 0.142959822684} O3 8 1
8 {} {0.128271229414 0.597309778579 0.264293502519} O4 9 1
14 {} {0.355666618909 0.540012554568 0.35254616612} Si3 10 1
7 {} {0.390343096485 0.477074014281 0.394227989557} N1 11 1
14 {} {0.444604439977 0.475303493636 0.352938742456} Si4 12 1
14 {} {0.370045311147 0.422859802409 0.476978598597} Si5 13 1
7 {} {0.340906475356 0.460646629085 0.562340241162} N2 14 1
7 {} {0.466164888975 0.555229718401 0.358405091042} N3 15 1
1 {} {0.198692127074 0.499142108067 0.376697815672} H1 16 1
1 {} {0.218163261476 0.578600011869 0.34240015353} H2 17 1
1 {} {0.251293966014 0.543992550132 0.147851591173} H3 18 1
1 {} {0.25709980858 0.37456809703 0.335235868479} H4 19 1
1 {} {0.293968922596 0.378522402395 0.24270748549} H5 20 1
1 {} {0.235487965155 0.380494294447 0.224755988684} H6 21 1
1 {} {0.105552045588 0.46275227185 0.169482703451} H7 22 1
1 {} {0.116517536476 0.438801647427 0.281740077816} H8 23 1
1 {} {0.154456837009 0.416728826619 0.195929556242} H9 24 1
1 {} {0.169594409303 0.585190988487 0.0997962384155} H10 25 1
1 {} {0.0998746783738 0.584980733798 0.290308072376} H11 26 1
1 {} {0.372074041083 0.559959510648 0.26273002137} H12 27 1
1 {} {0.354559397088 0.598821242516 0.413581438951} H13 28 1
1 {} {0.46888359582 0.423261111762 0.405762470242} H14 29 1
1 {} {0.446956534924 0.458000818695 0.256345626467} H15 30 1
1 {} {0.338586623997 0.373715954819 0.43665067886} H16 31 1
1 {} {0.409537227066 0.388596707998 0.516179693069} H17 32 1
1 {} {0.309293367876 0.477143641039 0.551391588976} H18 33 1
1 {} {0.356894876566 0.491060428294 0.606321598426} H19 34 1
1 {} {0.489640910485 0.570031127911 0.313506207238} H20 35 1
1 {} {0.472017370133 0.577417795415 0.418293033257} H21 36 1
6 {} {0.649973242595 0.638114276001 0.494385240902} C4 37 1
14 {} {0.610587810088 0.574301661815 0.446648349184} Si6 38 1
14 {} {0.64754222057 0.724725135913 0.449523213696} Si7 39 1
8 {} {0.607944180884 0.582573188762 0.336953151716} O5 40 1
8 {} {0.630202184305 0.4995214815 0.470827105459} O6 41 1
6 {} {0.553751061656 0.580530711155 0.496411181838} C5 42 1
6 {} {0.599961747102 0.775204174117 0.494251898543} C6 43 1
8 {} {0.643332102616 0.71392870034 0.339061712399} O7 44 1
8 {} {0.695127193987 0.766126956962 0.465192988663} O8 45 1
14 {} {0.640738393707 0.42160273341 0.442944175837} Si8 46 1
7 {} {0.595374329714 0.369465214152 0.461051658924} N4 47 1
14 {} {0.575840574475 0.32020814628 0.372459971599} Si9 48 1
14 {} {0.570691272961 0.366101899434 0.567491601941} Si10 49 1
7 {} {0.605929336968 0.384867085647 0.65448625364} N5 50 1
7 {} {0.610849618499 0.257515653267 0.335151181401} N6 51 1
1 {} {0.64579061336 0.639597081331 0.567453187642} H22 52 1
1 {} {0.684021723663 0.619366829746 0.481947579406} H23 53 1
1 {} {0.620411666956 0.624829195457 0.315029330249} H24 54 1
1 {} {0.553632813681 0.570583523001 0.568485319138} H25 55 1
1 {} {0.53213338581 0.543161029741 0.464522932858} H26 56 1
1 {} {0.539040415668 0.630259225845 0.484933099902} H27 57 1
1 {} {0.599200964899 0.825629193089 0.46484515094} H28 58 1
1 {} {0.602010052077 0.780709875029 0.567206542238} H29 59 1
1 {} {0.567886977712 0.75105353175 0.479085654621} H30 60 1
1 {} {0.6512751705 0.751350903262 0.301083261916} H31 61 1
1 {} {0.695510957144 0.801145467888 0.5098477653} H32 62 1
1 {} {0.652264521516 0.416589987049 0.34617909337} H33 63 1
1 {} {0.679937621725 0.401249821059 0.49774211478} H34 64 1
1 {} {0.534062315808 0.28822931201 0.405310791319} H35 65 1
1 {} {0.567651040153 0.363064097236 0.292883546597} H36 66 1
1 {} {0.53349808986 0.415477122703 0.573785380103} H37 67 1
1 {} {0.553540125596 0.296634945084 0.579183492173} H38 68 1
1 {} {0.612507793943 0.433476613338 0.669356107684} H39 69 1
1 {} {0.632966805142 0.355788702111 0.667597342812} H40 70 1
1 {} {0.635460080623 0.268583936734 0.290878622219} H41 71 1
1 {} {0.6203716775 0.21971848971 0.376369637659} 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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@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 {{}}
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Table string {{}}
Type string atom
UseColor int 0
@end
@data
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