iterations/neb0_image02_iter52.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 {} {0.205194306528 0.528925160253 0.309585792462} C1 1 1
14 {} {0.259085629051 0.491628515487 0.268219197649} Si1 2 1
14 {} {0.158362565823 0.53716158426 0.228952526996} Si2 3 1
8 {} {0.271540483637 0.523838752546 0.169722565487} O1 4 1
8 {} {0.299207901884 0.511966387428 0.338687382674} O2 5 1
6 {} {0.256980692303 0.398403659728 0.261534944785} C2 6 1
6 {} {0.126770124314 0.457493299397 0.2112813917} C3 7 1
8 {} {0.182596229843 0.562703177367 0.134322679197} O3 8 1
8 {} {0.123139394532 0.598191809196 0.256742516586} O4 9 1
14 {} {0.350624555879 0.541149770981 0.34439835323} Si3 10 1
7 {} {0.385437650442 0.478375044016 0.386038107869} N1 11 1
14 {} {0.43965409012 0.476054098083 0.344290295045} Si4 12 1
14 {} {0.365137320577 0.423925727146 0.468789859003} Si5 13 1
7 {} {0.335633289226 0.4612544719 0.554108012031} N2 14 1
7 {} {0.461632691475 0.555749921108 0.350174907431} N3 15 1
1 {} {0.193568464728 0.500451733007 0.368153634862} H1 16 1
1 {} {0.213123041158 0.579791592227 0.333517024138} H2 17 1
1 {} {0.24632883549 0.544826337474 0.139198661382} H3 18 1
1 {} {0.251723353775 0.375101116688 0.32712273434} H4 19 1
1 {} {0.288685997075 0.37931163881 0.234787113933} H5 20 1
1 {} {0.230218496604 0.381664369146 0.216569735905} H6 21 1
1 {} {0.100359750993 0.463917141339 0.16101896583} H7 22 1
1 {} {0.111075969654 0.439807245677 0.273344888886} H8 23 1
1 {} {0.149119155024 0.417587842237 0.187677903442} H9 24 1
1 {} {0.164041824557 0.586279119532 0.0915523117403} H10 25 1
1 {} {0.094688583683 0.585637682934 0.28244036278} H11 26 1
1 {} {0.367088648504 0.561277505676 0.254883541977} H12 27 1
1 {} {0.349397493157 0.599825023047 0.405474265672} H13 28 1
1 {} {0.46360208524 0.423651368921 0.396750061445} H14 29 1
1 {} {0.44164931171 0.458531248258 0.247736016628} H15 30 1
1 {} {0.333780174782 0.374762977424 0.42811872501} H16 31 1
1 {} {0.404646028451 0.389537233289 0.507794831513} H17 32 1
1 {} {0.304073446871 0.477619710798 0.542473356416} H18 33 1
1 {} {0.351390576462 0.492291502279 0.597875259379} H19 34 1
1 {} {0.484841559693 0.570674502404 0.304683889546} H20 35 1
1 {} {0.466987319294 0.57838602769 0.409846251408} H21 36 1
6 {} {0.655265304955 0.637401702089 0.502638351077} C4 37 1
14 {} {0.61569035453 0.573388121071 0.455583831717} Si6 38 1
14 {} {0.652580460317 0.723950839761 0.45775121841} Si7 39 1
8 {} {0.612516435197 0.581830397279 0.346032456836} O5 40 1
8 {} {0.635774157905 0.498795401724 0.479249281986} O6 41 1
6 {} {0.558790250681 0.579348989652 0.505454270218} C5 42 1
6 {} {0.605058488797 0.774502109313 0.502788749031} C6 43 1
8 {} {0.648342301002 0.713021128324 0.347405105066} O7 44 1
8 {} {0.700186597626 0.765829806503 0.472869609193} O8 45 1
14 {} {0.646097422034 0.420812705858 0.451789166009} Si8 46 1
7 {} {0.600822211537 0.368363564082 0.4688468131} N4 47 1
14 {} {0.581283005207 0.31947123394 0.380854761261} Si9 48 1
14 {} {0.575819695497 0.364743041463 0.575157368885} Si10 49 1
7 {} {0.611910842864 0.384300276975 0.66257052164} N5 50 1
7 {} {0.615453476916 0.256513443741 0.342387247443} N6 51 1
1 {} {0.651218899478 0.638746997949 0.575703531006} H22 52 1
1 {} {0.689403950216 0.619074964652 0.489870484566} H23 53 1
1 {} {0.625345897391 0.623678349444 0.323554926367} H24 54 1
1 {} {0.558548515378 0.570036929414 0.577736230291} H25 55 1
1 {} {0.537122854386 0.54186692118 0.473711307659} H26 56 1
1 {} {0.544048479215 0.629002075703 0.493548712781} H27 57 1
1 {} {0.604350115174 0.824887280585 0.473180553481} H28 58 1
1 {} {0.607136304742 0.780166561821 0.575742861442} H29 59 1
1 {} {0.572952386404 0.750393244268 0.487737325774} H30 60 1
1 {} {0.656543620171 0.750269117832 0.309274035748} H31 61 1
1 {} {0.700584133278 0.80039669572 0.518000707959} H32 62 1
1 {} {0.657484198437 0.415716212492 0.354588151089} H33 63 1
1 {} {0.685301157646 0.400491601884 0.506405854106} H34 64 1
1 {} {0.53926605559 0.287963461529 0.413870501574} H35 65 1
1 {} {0.572986046813 0.362552934365 0.301225149795} H36 66 1
1 {} {0.5385280091 0.413688779163 0.582708259795} H37 67 1
1 {} {0.55912112385 0.295119256762 0.587696739647} H38 68 1
1 {} {0.617305330395 0.432366106485 0.677596412073} H39 69 1
1 {} {0.63798218443 0.355156046931 0.676219882938} H40 70 1
1 {} {0.640336799158 0.267466028436 0.298511710796} H41 71 1
1 {} {0.625133782644 0.21823627961 0.38367804264} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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