./iterations/neb0_image04_iter9.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_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 {} {0.210273034176 0.527774953078 0.318234213366} C1 1 1
14 {} {0.264181719033 0.490771795378 0.27646251253} Si1 2 1
14 {} {0.163596494299 0.536269628463 0.237214340925} Si2 3 1
8 {} {0.27676945839 0.523784419087 0.178610740635} O1 4 1
8 {} {0.304202597212 0.511062104924 0.347349420655} O2 5 1
6 {} {0.262245573029 0.397625180731 0.269400945181} C2 6 1
6 {} {0.132046942838 0.456552262657 0.219535655878} C3 7 1
8 {} {0.188097547394 0.562078702579 0.142959269545} O3 8 1
8 {} {0.128261778643 0.597314269799 0.264230864157} O4 9 1
14 {} {0.355667012225 0.540052070105 0.35253299748} Si3 10 1
7 {} {0.390401401516 0.477096099179 0.394149736277} N1 11 1
14 {} {0.444591342123 0.475349384499 0.35294870343} Si4 12 1
14 {} {0.370035444259 0.422861052671 0.476964861898} Si5 13 1
7 {} {0.340899529879 0.460658206237 0.562295012502} N2 14 1
7 {} {0.466301965213 0.555136423305 0.358651942411} N3 15 1
1 {} {0.198682218216 0.499143722672 0.376682417246} H1 16 1
1 {} {0.218140028929 0.578589859115 0.34239483717} H2 17 1
1 {} {0.251280384732 0.543994596085 0.147850028813} H3 18 1
1 {} {0.257094033794 0.374594142554 0.335199962946} H4 19 1
1 {} {0.293958724805 0.378534641299 0.242672768363} H5 20 1
1 {} {0.235482403062 0.380491237045 0.224738795796} H6 21 1
1 {} {0.105535240915 0.462742539539 0.169453057724} H7 22 1
1 {} {0.116505714198 0.438788104565 0.281720240062} H8 23 1
1 {} {0.154452445546 0.416733908277 0.195898663883} H9 24 1
1 {} {0.16958819344 0.585183910854 0.0997738230095} H10 25 1
1 {} {0.0998604902199 0.585011244192 0.290269648055} H11 26 1
1 {} {0.37205577258 0.559942728945 0.262709279332} H12 27 1
1 {} {0.354547437906 0.598782153284 0.41350922881} H13 28 1
1 {} {0.468881212187 0.423218610627 0.40579695421} H14 29 1
1 {} {0.44696706425 0.458116447215 0.256495876156} H15 30 1
1 {} {0.338567735973 0.373718844803 0.436634795734} H16 31 1
1 {} {0.409516536105 0.388603798003 0.516173846453} H17 32 1
1 {} {0.309296934173 0.477151575257 0.551388861719} H18 33 1
1 {} {0.356889421759 0.491055223838 0.60629626379} H19 34 1
1 {} {0.489632924078 0.570113940327 0.313639176052} H20 35 1
1 {} {0.472222148882 0.577399516475 0.418422905068} H21 36 1
6 {} {0.649936443245 0.638054451636 0.494402085255} C4 37 1
14 {} {0.610547195536 0.574265888232 0.446682672966} Si6 38 1
14 {} {0.647588055629 0.724723070968 0.449600304282} Si7 39 1
8 {} {0.60800574529 0.582533261385 0.336848228407} O5 40 1
8 {} {0.630175312546 0.499525634032 0.470830323085} O6 41 1
6 {} {0.55365819359 0.580465364298 0.496268484283} C5 42 1
6 {} {0.599977840795 0.77520375929 0.494279079603} C6 43 1
8 {} {0.64331086472 0.713934306111 0.339082245505} O7 44 1
8 {} {0.695119589616 0.76610461189 0.465244362283} O8 45 1
14 {} {0.640730605313 0.421593587291 0.442981079428} Si8 46 1
7 {} {0.595393082824 0.369456002053 0.461047010926} N4 47 1
14 {} {0.57583018848 0.320184800488 0.372515803271} Si9 48 1
14 {} {0.570719663834 0.366133101644 0.567542517924} Si10 49 1
7 {} {0.605939085704 0.384857496741 0.654508928989} N5 50 1
7 {} {0.610874907199 0.257513130167 0.335180272408} N6 51 1
1 {} {0.645795443832 0.639598287758 0.567487450417} H22 52 1
1 {} {0.683989017465 0.619330381796 0.481977470884} H23 53 1
1 {} {0.620445181623 0.624864255995 0.31503689165} H24 54 1
1 {} {0.553577453512 0.570512969021 0.568192645455} H25 55 1
1 {} {0.531962764149 0.543288700426 0.464372921257} H26 56 1
1 {} {0.539007856968 0.630283926456 0.484868054649} H27 57 1
1 {} {0.59921364327 0.825617950823 0.464874709158} H28 58 1
1 {} {0.602023877006 0.780694144451 0.567243872988} H29 59 1
1 {} {0.567897319794 0.751030057385 0.479102758318} H30 60 1
1 {} {0.651285468556 0.751353146134 0.301114125918} H31 61 1
1 {} {0.695523658281 0.801107041737 0.509835724011} H32 62 1
1 {} {0.65228001495 0.41657572751 0.346161317738} H33 63 1
1 {} {0.679946617251 0.401239857519 0.497743377978} H34 64 1
1 {} {0.534085534414 0.288222088714 0.405329197198} H35 65 1
1 {} {0.567666870565 0.363065336042 0.292890637477} H36 66 1
1 {} {0.533521913649 0.415485435335 0.573763760578} H37 67 1
1 {} {0.553539438042 0.296634715602 0.579201743593} H38 68 1
1 {} {0.612521643097 0.433473682536 0.669383225975} H39 69 1
1 {} {0.632973554055 0.355778496633 0.667601031287} H40 70 1
1 {} {0.635484371618 0.268580855581 0.290919105704} H41 71 1
1 {} {0.620400523346 0.21972011633 0.376432055241} 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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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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