iterations/neb0_image06_iter21.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_image06
@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 {} {0.215593198818 0.526781543592 0.326780376606} C1 1 1
14 {} {0.269529532931 0.489811293453 0.285028428119} Si1 2 1
14 {} {0.168900554641 0.535231303194 0.245832086959} Si2 3 1
8 {} {0.28208449873 0.522788799288 0.187129081553} O1 4 1
8 {} {0.309441133654 0.510173269537 0.355882688287} O2 5 1
6 {} {0.267565907928 0.3966090442 0.278037867186} C2 6 1
6 {} {0.137332834035 0.455537084446 0.228056520881} C3 7 1
8 {} {0.193403321203 0.561215774748 0.151604710877} O3 8 1
8 {} {0.133523432143 0.596300625459 0.272835960554} O4 9 1
14 {} {0.360930666775 0.539109033813 0.361001015096} Si3 10 1
7 {} {0.395331219334 0.475897345222 0.402914484527} N1 11 1
14 {} {0.449526561462 0.474034934286 0.360679453797} Si4 12 1
14 {} {0.375263145311 0.421770197093 0.485689173982} Si5 13 1
7 {} {0.346156787398 0.459678852225 0.571062772694} N2 14 1
7 {} {0.469576591631 0.554964272383 0.364005865689} N3 15 1
1 {} {0.203971901625 0.498182032199 0.385271853683} H1 16 1
1 {} {0.22343536326 0.577626070194 0.350947179152} H2 17 1
1 {} {0.25659117053 0.543009787337 0.156434227418} H3 18 1
1 {} {0.262395080523 0.373602103023 0.343857933357} H4 19 1
1 {} {0.299276890824 0.377563009185 0.251264362739} H5 20 1
1 {} {0.240780545805 0.379541597818 0.233336149506} H6 21 1
1 {} {0.110814008525 0.461769264058 0.178016742761} H7 22 1
1 {} {0.12180210927 0.437836943433 0.290271456371} H8 23 1
1 {} {0.159737770636 0.415728866204 0.204464260321} H9 24 1
1 {} {0.174878531189 0.584216072289 0.10836466117} H10 25 1
1 {} {0.10514073985 0.583983999627 0.29889264774} H11 26 1
1 {} {0.377343088753 0.558990855211 0.271215771328} H12 27 1
1 {} {0.359866923498 0.597862534876 0.422190651019} H13 28 1
1 {} {0.474148263934 0.422742814357 0.414021899647} H14 29 1
1 {} {0.452169492053 0.456387187799 0.26397498977} H15 30 1
1 {} {0.343873787788 0.37274467541 0.445280863604} H16 31 1
1 {} {0.414820061305 0.387663134858 0.524727761976} H17 32 1
1 {} {0.314536902746 0.476203909321 0.55992850052} H18 33 1
1 {} {0.362197375158 0.490149829854 0.614968211521} H19 34 1
1 {} {0.494486077986 0.568678105098 0.321480747443} H20 35 1
1 {} {0.47494868925 0.576727224094 0.424431861428} H21 36 1
6 {} {0.645035124975 0.639278667523 0.485821103195} C4 37 1
14 {} {0.6059397716 0.575519413236 0.438389095617} Si6 38 1
14 {} {0.642259593005 0.725726192701 0.440893653367} Si7 39 1
8 {} {0.602502289517 0.583648971193 0.328913647681} O5 40 1
8 {} {0.624989114922 0.50037744683 0.462161190945} O6 41 1
6 {} {0.549583450415 0.582014330861 0.489791098311} C5 42 1
6 {} {0.594673452724 0.776128291308 0.485680240431} C6 43 1
8 {} {0.638074310748 0.714843983878 0.330459935627} O7 44 1
8 {} {0.689853687235 0.767115119702 0.456655182842} O8 45 1
14 {} {0.635492822065 0.422502206678 0.434335489306} Si8 46 1
7 {} {0.590088787648 0.37033091669 0.452347177406} N4 47 1
14 {} {0.570547463929 0.321219777 0.363918079013} Si9 48 1
14 {} {0.565445927239 0.367037716618 0.559139993005} Si10 49 1
7 {} {0.600777999691 0.38588020299 0.645670697151} N5 50 1
7 {} {0.605515581998 0.258402804967 0.326475984886} N6 51 1
1 {} {0.640499461607 0.640544818097 0.558787430009} H22 52 1
1 {} {0.678997337649 0.620457872006 0.473418753991} H23 53 1
1 {} {0.61505079669 0.625677806283 0.306577749666} H24 54 1
1 {} {0.549050130083 0.572013870139 0.561983396516} H25 55 1
1 {} {0.529088326234 0.543254720899 0.45799536683} H26 56 1
1 {} {0.53415241285 0.631007649232 0.476922398865} H27 57 1
1 {} {0.593910911882 0.826570926317 0.456298910943} H28 58 1
1 {} {0.59672933305 0.781671882826 0.558624957016} H29 59 1
1 {} {0.562592175966 0.752028693464 0.47054112568} H30 60 1
1 {} {0.645986617549 0.752303662336 0.292524258793} H31 61 1
1 {} {0.690207640152 0.802145957332 0.501314366459} H32 62 1
1 {} {0.646956729166 0.417564761677 0.337592156573} H33 63 1
1 {} {0.674641242249 0.402277104428 0.489151273673} H34 64 1
1 {} {0.528821945635 0.289221822053 0.396845124848} H35 65 1
1 {} {0.562400222858 0.364013069415 0.284518496197} H36 66 1
1 {} {0.528186707878 0.41654783633 0.565516011686} H37 67 1
1 {} {0.548217798726 0.297623685347 0.570716745561} H38 68 1
1 {} {0.607150075606 0.434254755942 0.660846203272} H39 69 1
1 {} {0.627566570607 0.356825637578 0.659003854074} H40 70 1
1 {} {0.630209672441 0.269572859627 0.282257095245} H41 71 1
1 {} {0.615108219694 0.220584135645 0.367836644084} 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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@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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Type string atom
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@data
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