./neb0_image04_initial.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
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 {} {0.363762447561 0.561019684628 0.412884422846} C1 1 1
14 {} {0.340476081845 0.534368104209 0.523574980134} Si1 2 1
14 {} {0.425409735334 0.571832804966 0.408467712489} Si2 3 1
8 {} {0.353622335929 0.591114580375 0.599582350632} O1 4 1
8 {} {0.285478088454 0.532483737615 0.516635176087} O2 5 1
6 {} {0.359415407198 0.449154711087 0.558253572338} C2 6 1
6 {} {0.456656122101 0.491646739606 0.393792404287} C3 7 1
8 {} {0.438353765257 0.606841487779 0.507326860604} O3 8 1
8 {} {0.438446302185 0.623191855753 0.325355935059} O4 9 1
14 {} {0.235094220426 0.537100141972 0.557853868523} Si3 10 1
7 {} {0.215381877141 0.459005197325 0.592001491424} N1 11 1
14 {} {0.192928696393 0.450721098303 0.699455495696} Si4 12 1
14 {} {0.215946197388 0.391307062021 0.516969243627} Si5 13 1
7 {} {0.209886884239 0.412732509864 0.406625229047} N2 14 1
7 {} {0.142502247701 0.489769870615 0.719524944612} N3 15 1
1 {} {0.353747528204 0.52527135212 0.360563026692} H1 16 1
1 {} {0.348130760698 0.609373785144 0.395869953231} H2 17 1
1 {} {0.383491319862 0.609547674891 0.589958958205} H3 18 1
1 {} {0.350697669564 0.410584223635 0.50893090621} H4 19 1
1 {} {0.34371031887 0.435365282592 0.621974100412} H5 20 1
1 {} {0.39575646492 0.447949627172 0.568236668904} H6 21 1
1 {} {0.492744590038 0.501239759263 0.390629457196} H7 22 1
1 {} {0.447067359138 0.467357165768 0.330784748384} H8 23 1
1 {} {0.450535261626 0.456064769373 0.44828100564} H9 24 1
1 {} {0.469101574313 0.621451241605 0.513557617806} H10 25 1
1 {} {0.470418782354 0.626048083892 0.314003623188} H11 26 1
1 {} {0.233345441744 0.581314549709 0.638111481673} H12 27 1
1 {} {0.206213247878 0.565250538802 0.486199037803} H13 28 1
1 {} {0.186212975779 0.377641763989 0.713733552766} H14 29 1
1 {} {0.22446901944 0.479922541903 0.765481233513} H15 30 1
1 {} {0.259257089715 0.354819514842 0.522782338126} H16 31 1
1 {} {0.178372939173 0.346623415615 0.54353389471} H17 32 1
1 {} {0.236879440456 0.427162490423 0.370447537219} H18 33 1
1 {} {0.181847641795 0.435895845413 0.384309846907} H19 34 1
1 {} {0.141722120486 0.539356688567 0.734625600133} H20 35 1
1 {} {0.114453358067 0.476028779026 0.68604043899} H21 36 1
6 {} {0.627055369083 0.631662788779 0.350124015815} C4 37 1
14 {} {0.583969495526 0.569143556169 0.387519715754} Si6 38 1
14 {} {0.621412543101 0.720137155731 0.386596855922} Si7 39 1
8 {} {0.533689056545 0.604780955121 0.38210740983} O5 40 1
8 {} {0.58473788621 0.504657650517 0.320423208842} O6 41 1
6 {} {0.595018097349 0.537186749646 0.502413454477} C5 42 1
6 {} {0.639561569959 0.737200605072 0.503820074827} C6 43 1
8 {} {0.566559465875 0.734976025107 0.375056595736} O7 44 1
8 {} {0.649269673206 0.769445701475 0.316789276266} O8 45 1
14 {} {0.578336909615 0.444255902834 0.247515774428} Si8 46 1
7 {} {0.590831633543 0.366195672141 0.290503023785} N4 47 1
14 {} {0.547217210382 0.309856741876 0.313927762102} Si9 48 1
14 {} {0.645376821712 0.340845783563 0.31573156149} Si10 49 1
7 {} {0.686482391019 0.3869421678 0.264644670863} N5 50 1
7 {} {0.523195375206 0.266683432732 0.227118820012} N6 51 1
1 {} {0.660472085008 0.613319292232 0.368904015201} H22 52 1
1 {} {0.626321057934 0.632451764262 0.276448006107} H23 53 1
1 {} {0.535930126282 0.653831993464 0.377162477731} H24 54 1
1 {} {0.627137626353 0.510616301794 0.505088835305} H25 55 1
1 {} {0.56892905657 0.501635232196 0.522740022869} H26 56 1
1 {} {0.595941176823 0.577698743681 0.552016844638} H27 57 1
1 {} {0.634302783788 0.789973407756 0.521997346265} H28 58 1
1 {} {0.675154971973 0.725804500856 0.513198202463} H29 59 1
1 {} {0.62058522872 0.706646410559 0.55157922323} H30 60 1
1 {} {0.55613158287 0.780839840789 0.372208838577} H31 61 1
1 {} {0.667095495162 0.805212883494 0.341890893173} H32 62 1
1 {} {0.530682586361 0.442372116119 0.218779206645} H33 63 1
1 {} {0.607542985156 0.460342896295 0.169995344869} H34 64 1
1 {} {0.567176515665 0.259190004226 0.375197368861} H35 65 1
1 {} {0.510473656531 0.347861441584 0.357249153657} H36 66 1
1 {} {0.654674204196 0.346897465966 0.413241811126} H37 67 1
1 {} {0.649162000709 0.269417631605 0.287676625272} H38 68 1
1 {} {0.699657384506 0.427836056964 0.2949250768} H39 69 1
1 {} {0.689427424049 0.390010807975 0.197271525934} H40 70 1
1 {} {0.501140600986 0.290103335482 0.186120493743} H41 71 1
1 {} {0.540734964153 0.231344555493 0.193209374493} 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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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end