./iterations/neb0_image09_iter14.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#MD System 2.0
@Title neb0_image09
@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 {} {0.223673109731 0.525307868266 0.33994661007} C1 1 1
14 {} {0.277651432963 0.488357767684 0.298191793421} Si1 2 1
14 {} {0.176996605799 0.5337841144 0.258956238415} Si2 3 1
8 {} {0.290209843399 0.521401193536 0.200327052305} O1 4 1
8 {} {0.317553531427 0.508714970366 0.369156836373} O2 5 1
6 {} {0.275663107794 0.395139294676 0.291117707082} C2 6 1
6 {} {0.145447391757 0.454066066196 0.241206088905} C3 7 1
8 {} {0.201497426336 0.559718968774 0.164731199532} O3 8 1
8 {} {0.141636139579 0.594871633953 0.285892558259} O4 9 1
14 {} {0.369093409906 0.537529537967 0.374006800447} Si3 10 1
7 {} {0.403219256608 0.474288705277 0.416539920459} N1 11 1
14 {} {0.455959209097 0.470660977068 0.371813497126} Si4 12 1
14 {} {0.383318566137 0.420313405677 0.498887117674} Si5 13 1
7 {} {0.354328324541 0.45825251969 0.583989251293} N2 14 1
7 {} {0.471950573785 0.554852532324 0.36865013407} N3 15 1
1 {} {0.212083046674 0.496681691915 0.398430597252} H1 16 1
1 {} {0.23153385203 0.576128692595 0.36413529974} H2 17 1
1 {} {0.264684157317 0.541514499676 0.169591624425} H3 18 1
1 {} {0.27050725705 0.372149075605 0.356956970648} H4 19 1
1 {} {0.307380616143 0.376094537384 0.264367893452} H5 20 1
1 {} {0.248885253533 0.378024755506 0.246436171414} H6 21 1
1 {} {0.118931263052 0.460263104087 0.191155505185} H7 22 1
1 {} {0.129921865333 0.436325832949 0.303410566892} H8 23 1
1 {} {0.167862153054 0.414265355578 0.217605683424} H9 24 1
1 {} {0.182990906345 0.58272740246 0.121469343654} H10 25 1
1 {} {0.113260517059 0.582540145437 0.311990398228} H11 26 1
1 {} {0.385349967877 0.557454624986 0.284320652526} H12 27 1
1 {} {0.367973963781 0.596283463353 0.435229828755} H13 28 1
1 {} {0.482112166329 0.421719209601 0.426750627049} H14 29 1
1 {} {0.460399771547 0.454532724224 0.27678270535} H15 30 1
1 {} {0.3519513669 0.371181596376 0.458490401621} H16 31 1
1 {} {0.422936953119 0.386129561469 0.53787360524} H17 32 1
1 {} {0.322703704064 0.474650073592 0.573115517068} H18 33 1
1 {} {0.370298906277 0.488575327395 0.628057282809} H19 34 1
1 {} {0.500571127792 0.566836958068 0.335348190523} H20 35 1
1 {} {0.476960963684 0.57594042788 0.429989665065} H21 36 1
6 {} {0.637310380918 0.640900481633 0.472555942688} C4 37 1
14 {} {0.59923859765 0.577528985893 0.4259111811} Si6 38 1
14 {} {0.634232562253 0.72714549653 0.427857955097} Si7 39 1
8 {} {0.594164891445 0.58506508787 0.316164545787} O5 40 1
8 {} {0.61674649131 0.501848545904 0.448854059762} O6 41 1
6 {} {0.545586217951 0.585928931678 0.482146369206} C5 42 1
6 {} {0.586577199393 0.777609607498 0.472564079282} C6 43 1
8 {} {0.629870972186 0.716326001308 0.317315618273} O7 44 1
8 {} {0.681735829383 0.768609142207 0.443502169302} O8 45 1
14 {} {0.627332904094 0.423967543562 0.421180959002} Si8 46 1
7 {} {0.582035498915 0.37189467864 0.439476432277} N4 47 1
14 {} {0.562522354564 0.322496643706 0.35082882377} Si9 48 1
14 {} {0.557318370809 0.368494967931 0.545758884728} Si10 49 1
7 {} {0.592678309505 0.387288682994 0.632594362532} N5 50 1
7 {} {0.597471448387 0.259946376356 0.313456087479} N6 51 1
1 {} {0.632333113705 0.641956807826 0.545421304876} H22 52 1
1 {} {0.671041696883 0.622002685956 0.460257457502} H23 53 1
1 {} {0.606865575183 0.62712332802 0.293558861598} H24 54 1
1 {} {0.541539956509 0.573612408589 0.552430377686} H25 55 1
1 {} {0.528957197269 0.543340035469 0.451241189269} H26 56 1
1 {} {0.527095529355 0.631555340135 0.464549538652} H27 57 1
1 {} {0.585811379224 0.828064187203 0.443164043515} H28 58 1
1 {} {0.588616759196 0.783141674461 0.545513894275} H29 59 1
1 {} {0.554490759829 0.753490576062 0.457403400757} H30 60 1
1 {} {0.637862106604 0.753792978675 0.279424421522} H31 61 1
1 {} {0.68210506041 0.803605589739 0.488143130962} H32 62 1
1 {} {0.638859522989 0.419017462045 0.324411282963} H33 63 1
1 {} {0.666515518361 0.403728450724 0.476009788063} H34 64 1
1 {} {0.520693334851 0.29064553231 0.383662768592} H35 65 1
1 {} {0.554270620529 0.365541506881 0.271319994298} H36 66 1
1 {} {0.520367111938 0.417927111869 0.552863117371} H37 67 1
1 {} {0.540104336645 0.299107505148 0.557592603527} H38 68 1
1 {} {0.59910346377 0.435923626082 0.647796272471} H39 69 1
1 {} {0.619660520704 0.358174559275 0.646038446648} H40 70 1
1 {} {0.622075238203 0.271040135581 0.269236412249} H41 71 1
1 {} {0.606989311102 0.222181676807 0.354681005037} 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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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