./neb0_image01_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_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 {} {0.358101922237 0.546705233588 0.414062586076} C1 1 1
14 {} {0.334815556521 0.520053653169 0.524753143364} Si1 2 1
14 {} {0.41974921001 0.557518353926 0.409645875719} Si2 3 1
8 {} {0.347961810605 0.576800129335 0.600760513862} O1 4 1
8 {} {0.27981756313 0.518169286575 0.517813339317} O2 5 1
6 {} {0.353754881874 0.434840260047 0.559431735568} C2 6 1
6 {} {0.450995596778 0.477332288566 0.394970567517} C3 7 1
8 {} {0.432693239934 0.592527036739 0.508505023834} O3 8 1
8 {} {0.432785776861 0.608877404713 0.326534098289} O4 9 1
14 {} {0.229433695103 0.522785690932 0.559032031753} Si3 10 1
7 {} {0.209721351818 0.444690746285 0.593179654654} N1 11 1
14 {} {0.18726817107 0.436406647263 0.700633658926} Si4 12 1
14 {} {0.210285672065 0.376992610981 0.518147406857} Si5 13 1
7 {} {0.204226358916 0.398418058824 0.407803392277} N2 14 1
7 {} {0.136841722378 0.475455419575 0.720703107842} N3 15 1
1 {} {0.34808700288 0.51095690108 0.361741189922} H1 16 1
1 {} {0.342470235374 0.595059334104 0.397048116461} H2 17 1
1 {} {0.377830794538 0.595233223851 0.591137121435} H3 18 1
1 {} {0.34503714424 0.396269772595 0.51010906944} H4 19 1
1 {} {0.338049793546 0.421050831552 0.623152263642} H5 20 1
1 {} {0.390095939597 0.433635176132 0.569414832134} H6 21 1
1 {} {0.487084064714 0.486925308223 0.391807620426} H7 22 1
1 {} {0.441406833814 0.453042714728 0.331962911614} H8 23 1
1 {} {0.444874736303 0.441750318333 0.44945916887} H9 24 1
1 {} {0.46344104899 0.607136790565 0.514735781036} H10 25 1
1 {} {0.46475825703 0.611733632852 0.315181786418} H11 26 1
1 {} {0.227684916421 0.567000098669 0.639289644903} H12 27 1
1 {} {0.200552722555 0.550936087762 0.487377201033} H13 28 1
1 {} {0.180552450456 0.363327312949 0.714911715996} H14 29 1
1 {} {0.218808494117 0.465608090863 0.766659396743} H15 30 1
1 {} {0.253596564391 0.340505063802 0.523960501356} H16 31 1
1 {} {0.17271241385 0.332308964575 0.54471205794} H17 32 1
1 {} {0.231218915133 0.412848039383 0.371625700449} H18 33 1
1 {} {0.176187116472 0.421581394373 0.385488010137} H19 34 1
1 {} {0.136061595163 0.525042237527 0.735803763363} H20 35 1
1 {} {0.108792832744 0.461714327986 0.68721860222} H21 36 1
6 {} {0.632715894407 0.645977239819 0.348945852585} C4 37 1
14 {} {0.58963002085 0.583458007209 0.386341552524} Si6 38 1
14 {} {0.627073068425 0.734451606771 0.385418692692} Si7 39 1
8 {} {0.539349581869 0.619095406161 0.3809292466} O5 40 1
8 {} {0.590398411534 0.518972101557 0.319245045612} O6 41 1
6 {} {0.600678622673 0.551501200686 0.501235291247} C5 42 1
6 {} {0.645222095283 0.751515056112 0.502641911597} C6 43 1
8 {} {0.572219991198 0.749290476147 0.373878432506} O7 44 1
8 {} {0.65493019853 0.783760152515 0.315611113036} O8 45 1
14 {} {0.583997434938 0.458570353874 0.246337611198} Si8 46 1
7 {} {0.596492158866 0.380510123181 0.289324860555} N4 47 1
14 {} {0.552877735706 0.324171192916 0.312749598872} Si9 48 1
14 {} {0.651037347035 0.355160234603 0.31455339826} Si10 49 1
7 {} {0.692142916343 0.40125661884 0.263466507633} N5 50 1
7 {} {0.52885590053 0.280997883772 0.225940656782} N6 51 1
1 {} {0.666132610332 0.627633743272 0.367725851971} H22 52 1
1 {} {0.631981583257 0.646766215302 0.275269842877} H23 53 1
1 {} {0.541590651606 0.668146444504 0.375984314501} H24 54 1
1 {} {0.632798151676 0.524930752834 0.503910672075} H25 55 1
1 {} {0.574589581894 0.515949683236 0.521561859639} H26 56 1
1 {} {0.601601702146 0.592013194721 0.550838681408} H27 57 1
1 {} {0.639963309112 0.804287858796 0.520819183035} H28 58 1
1 {} {0.680815497297 0.740118951896 0.512020039233} H29 59 1
1 {} {0.626245754044 0.720960861599 0.55040106} H30 60 1
1 {} {0.561792108194 0.795154291829 0.371030675347} H31 61 1
1 {} {0.672756020485 0.819527334534 0.340712729943} H32 62 1
1 {} {0.536343111684 0.456686567159 0.217601043415} H33 63 1
1 {} {0.61320351048 0.474657347335 0.168817181639} H34 64 1
1 {} {0.572837040989 0.273504455266 0.374019205631} H35 65 1
1 {} {0.516134181854 0.362175892624 0.356070990427} H36 66 1
1 {} {0.66033472952 0.361211917006 0.412063647896} H37 67 1
1 {} {0.654822526033 0.283732082645 0.286498462042} H38 68 1
1 {} {0.70531790983 0.442150508004 0.29374691357} H39 69 1
1 {} {0.695087949373 0.404325259015 0.196093362704} H40 70 1
1 {} {0.50680112631 0.304417786522 0.184942330513} H41 71 1
1 {} {0.546395489477 0.245659006533 0.192031211263} 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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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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
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@end
@data
@end