iterations/neb0_image01_iter57.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_image01
@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 {} {0.202737232395 0.529226313906 0.30503824957} C1 1 1
14 {} {0.256536222299 0.491655485832 0.263333068605} Si1 2 1
14 {} {0.155901598481 0.537458346211 0.224484585497} Si2 3 1
8 {} {0.268745739914 0.52368565571 0.164797156228} O1 4 1
8 {} {0.29683796857 0.511788778873 0.333422648634} O2 5 1
6 {} {0.254256847225 0.398494464022 0.257068838605} C2 6 1
6 {} {0.124098097223 0.458086826692 0.207023170143} C3 7 1
8 {} {0.180084625089 0.563177012544 0.129709691333} O3 8 1
8 {} {0.120721245232 0.598486776609 0.253181356162} O4 9 1
14 {} {0.348073679155 0.541102101655 0.339883146645} Si3 10 1
7 {} {0.382937394701 0.47890276328 0.382022741232} N1 11 1
14 {} {0.437282826514 0.476796249249 0.341059349974} Si4 12 1
14 {} {0.362438726705 0.424405840707 0.464059628793} Si5 13 1
7 {} {0.332947644206 0.461544498124 0.549638086818} N2 14 1
7 {} {0.459739022133 0.556093898091 0.347202592669} N3 15 1
1 {} {0.19098210415 0.501047198166 0.363740770407} H1 16 1
1 {} {0.210652227405 0.58015284412 0.328754468785} H2 17 1
1 {} {0.243563256274 0.545226052276 0.134765610704} H3 18 1
1 {} {0.249006633831 0.375347758961 0.322821902771} H4 19 1
1 {} {0.28595364374 0.379199237462 0.230363569954} H5 20 1
1 {} {0.227456087247 0.381586821787 0.212250597327} H6 21 1
1 {} {0.0976936733338 0.464713820203 0.156915120612} H7 22 1
1 {} {0.108401281307 0.440725625312 0.269188408879} H8 23 1
1 {} {0.14619706152 0.417906215721 0.18346484274} H9 24 1
1 {} {0.161551040424 0.586883320088 0.0872875860812} H10 25 1
1 {} {0.0923188913094 0.585655301138 0.278033397471} H11 26 1
1 {} {0.36469070859 0.561793695983 0.250311688095} H12 27 1
1 {} {0.346499020791 0.600086783537 0.400910400449} H13 28 1
1 {} {0.461032414297 0.423694822781 0.392965197999} H14 29 1
1 {} {0.439164458917 0.459614809022 0.24435349585} H15 30 1
1 {} {0.33106818597 0.375120297941 0.423354191} H16 31 1
1 {} {0.401941881772 0.389813648891 0.503376002615} H17 32 1
1 {} {0.301249462811 0.477758191329 0.537946350065} H18 33 1
1 {} {0.348550585046 0.492643993497 0.593223401015} H19 34 1
1 {} {0.482244146287 0.571309435785 0.301216100181} H20 35 1
1 {} {0.465586542803 0.578760079014 0.407074910458} H21 36 1
6 {} {0.657739034179 0.637373146495 0.507102481247} C4 37 1
14 {} {0.618315758234 0.57303977092 0.459930035525} Si6 38 1
14 {} {0.655350926531 0.723918947316 0.461740821824} Si7 39 1
8 {} {0.61599315042 0.580924763602 0.350292439565} O5 40 1
8 {} {0.638550296854 0.498588397327 0.484503972683} O6 41 1
6 {} {0.561015810048 0.578772240389 0.508925585832} C5 42 1
6 {} {0.607620179864 0.774216643112 0.506231754352} C6 43 1
8 {} {0.65244991237 0.712229264402 0.351274925716} O7 44 1
8 {} {0.702649973582 0.766278215612 0.477346752592} O8 45 1
14 {} {0.648707743758 0.420627598782 0.456326140131} Si8 46 1
7 {} {0.603237967935 0.368481139661 0.473782116508} N4 47 1
14 {} {0.583562374164 0.319408641399 0.384967512185} Si9 48 1
14 {} {0.578400820689 0.364048538444 0.580210794062} Si10 49 1
7 {} {0.613422998184 0.383446584729 0.667502759787} N5 50 1
7 {} {0.618169290448 0.25650962469 0.347635897476} N6 51 1
1 {} {0.653928021725 0.638920329327 0.580267782186} H22 52 1
1 {} {0.691822062661 0.618960673907 0.493998799797} H23 53 1
1 {} {0.628320821251 0.623108650208 0.327862638795} H24 54 1
1 {} {0.560720947481 0.569372932493 0.581214212921} H25 55 1
1 {} {0.539017012656 0.541543165812 0.477382008569} H26 56 1
1 {} {0.546319978791 0.62852636643 0.49736254454} H27 57 1
1 {} {0.60677226585 0.824699367335 0.477297648421} H28 58 1
1 {} {0.610030210838 0.779597045365 0.579123787592} H29 59 1
1 {} {0.57544834103 0.75017533471 0.491927595198} H30 60 1
1 {} {0.659711299328 0.75001152985 0.313265585274} H31 61 1
1 {} {0.703030382703 0.800479452483 0.523301650735} H32 62 1
1 {} {0.660192989083 0.415468170983 0.359592959608} H33 63 1
1 {} {0.687836129359 0.399684466255 0.511174480558} H34 64 1
1 {} {0.541585978574 0.287771780387 0.418167982418} H35 65 1
1 {} {0.575384069246 0.362167120019 0.305600639266} H36 66 1
1 {} {0.540783867532 0.412609637658 0.586733207452} H37 67 1
1 {} {0.561907742598 0.29427581947 0.591452704566} H38 68 1
1 {} {0.619925798429 0.432147738014 0.681288455305} H39 69 1
1 {} {0.640636295291 0.354682973141 0.680621922617} H40 70 1
1 {} {0.642540503729 0.267252270868 0.302522192732} H41 71 1
1 {} {0.627434735946 0.218039822359 0.38763314359} 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}}}
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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
UseColor int 0
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@data
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