iterations/neb0_image02_iter40.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_image02
@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 {} {0.205465350806 0.533099552416 0.306250463857} C1 1 1
14 {} {0.258491982002 0.491531833381 0.273331137035} Si1 2 1
14 {} {0.15742973133 0.536157102215 0.228991775321} Si2 3 1
8 {} {0.268636127276 0.508493637974 0.164259260995} O1 4 1
8 {} {0.303423457387 0.510650865612 0.333379312908} O2 5 1
6 {} {0.256106868031 0.398801209915 0.268316559413} C2 6 1
6 {} {0.125318375759 0.456729214454 0.21315702772} C3 7 1
8 {} {0.178787902298 0.557117868493 0.131255974268} O3 8 1
8 {} {0.1246570961 0.595697524107 0.27043159763} O4 9 1
14 {} {0.353239295355 0.545145308288 0.349410289511} Si3 10 1
7 {} {0.388566348247 0.483532628823 0.390367240515} N1 11 1
14 {} {0.438458398967 0.469455753211 0.335444997308} Si4 12 1
14 {} {0.369865562552 0.426238072455 0.473295689508} Si5 13 1
7 {} {0.333662374605 0.454736191163 0.556591346041} N2 14 1
7 {} {0.460584241179 0.548073856726 0.340085850207} N3 15 1
1 {} {0.194719480043 0.503629175569 0.363657517207} H1 16 1
1 {} {0.216797084764 0.583636073196 0.325664119002} H2 17 1
1 {} {0.250075763561 0.544697649554 0.133369698796} H3 18 1
1 {} {0.249901156978 0.367898320383 0.327702803658} H4 19 1
1 {} {0.287034989502 0.375360888047 0.243810129774} H5 20 1
1 {} {0.229612123719 0.38522755937 0.221276442802} H6 21 1
1 {} {0.100466715606 0.468049117127 0.159862294298} H7 22 1
1 {} {0.107866858576 0.441198318983 0.274898085884} H8 23 1
1 {} {0.147590797773 0.416043976412 0.189973464693} H9 24 1
1 {} {0.159240655325 0.588276612049 0.0946381666423} H10 25 1
1 {} {0.0948044618537 0.580689692105 0.290711315352} H11 26 1
1 {} {0.369301162483 0.565986244026 0.266114617159} H12 27 1
1 {} {0.350363602041 0.599637218157 0.407881130864} H13 28 1
1 {} {0.462149006187 0.419399764942 0.3867199291} H14 29 1
1 {} {0.440542647111 0.450694974336 0.244379357903} H15 30 1
1 {} {0.339820870505 0.377659952473 0.427222182942} H16 31 1
1 {} {0.409122523249 0.387963568843 0.506589223717} H17 32 1
1 {} {0.303993687107 0.472244037351 0.537024774057} H18 33 1
1 {} {0.346079411168 0.495849299639 0.595818201919} H19 34 1
1 {} {0.488854218895 0.565851910342 0.30334510147} H20 35 1
1 {} {0.46130091528 0.579415955703 0.391411490576} H21 36 1
6 {} {0.656792841361 0.64005296127 0.498876832568} C4 37 1
14 {} {0.616601399588 0.574183565782 0.463657078513} Si6 38 1
14 {} {0.65069820962 0.726049195435 0.45579727261} Si7 39 1
8 {} {0.60173744734 0.58607124171 0.354569029343} O5 40 1
8 {} {0.642831796087 0.502656825089 0.480629517303} O6 41 1
6 {} {0.562581202311 0.579151704537 0.526637934835} C5 42 1
6 {} {0.604184099378 0.778752716668 0.50522723561} C6 43 1
8 {} {0.647920817274 0.712347041919 0.344959437399} O7 44 1
8 {} {0.696724791499 0.775669763104 0.463224071992} O8 45 1
14 {} {0.648049637753 0.423208012782 0.457469622351} Si8 46 1
7 {} {0.60457017401 0.36788720119 0.465831449508} N4 47 1
14 {} {0.586357514396 0.320008292029 0.380053173041} Si9 48 1
14 {} {0.572957389385 0.359165014219 0.557874136744} Si10 49 1
7 {} {0.622290314297 0.387742364874 0.655691576634} N5 50 1
7 {} {0.607635054435 0.255547996019 0.324679199236} N6 51 1
1 {} {0.65438171407 0.639356713121 0.571667357744} H22 52 1
1 {} {0.692495673325 0.630120517836 0.483651699233} H23 53 1
1 {} {0.621956480936 0.620768312072 0.323708348566} H24 54 1
1 {} {0.555299829634 0.578109608369 0.600711841828} H25 55 1
1 {} {0.547630866177 0.534691550263 0.492907107189} H26 56 1
1 {} {0.543512152298 0.623947742699 0.49928775919} H27 57 1
1 {} {0.603410524874 0.827850640765 0.4704389714} H28 58 1
1 {} {0.605526059113 0.785882511523 0.578798753589} H29 59 1
1 {} {0.571663542817 0.755705343318 0.49089840103} H30 60 1
1 {} {0.657669401244 0.749071439338 0.304803454066} H31 61 1
1 {} {0.699032117491 0.802749196149 0.513393904248} H32 62 1
1 {} {0.657154387613 0.417352135036 0.354248188306} H33 63 1
1 {} {0.688011251435 0.403481755032 0.51222651546} H34 64 1
1 {} {0.540392172733 0.298829294443 0.413816714715} H35 65 1
1 {} {0.574143861559 0.367465668397 0.301078534167} H36 66 1
1 {} {0.535314302826 0.403696139945 0.593515669054} H37 67 1
1 {} {0.564402128364 0.285681217246 0.590529211981} H38 68 1
1 {} {0.612372410785 0.430948825618 0.674406032467} H39 69 1
1 {} {0.635913211967 0.36025200523 0.680911959096} H40 70 1
1 {} {0.63478723765 0.266488547261 0.287946708197} H41 71 1
1 {} {0.618344893664 0.211487896409 0.369045545265} 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
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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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