./neb0_image07.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_image07
@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 {} {0.3689051719 0.576840084253 0.411973893921} C1 1 1
14 {} {0.346391328297 0.550215128828 0.522747862949} Si1 2 1
14 {} {0.430294060018 0.585066037285 0.407738562582} Si2 3 1
8 {} {0.359762143965 0.606636703397 0.598801248194} O1 4 1
8 {} {0.291104518916 0.548478715775 0.515762640562} O2 5 1
6 {} {0.365316588118 0.464815968284 0.557097515861} C2 6 1
6 {} {0.457435455879 0.501148000349 0.392941764169} C3 7 1
8 {} {0.444043489601 0.619724241169 0.506279177529} O3 8 1
8 {} {0.442284274093 0.636554822879 0.324112854645} O4 9 1
14 {} {0.241078678353 0.553134202056 0.556666728923} Si3 10 1
7 {} {0.221584228771 0.474866527098 0.590688152875} N1 11 1
14 {} {0.199270883725 0.466575692721 0.698146433332} Si4 12 1
14 {} {0.222161924368 0.407248918245 0.515456992116} Si5 13 1
7 {} {0.216062836505 0.428334597745 0.405016533061} N2 14 1
7 {} {0.14878228701 0.505484552374 0.718401431294} N3 15 1
1 {} {0.359158022031 0.541055395072 0.359635694088} H1 16 1
1 {} {0.353733606136 0.625324834697 0.394786246257} H2 17 1
1 {} {0.389638757098 0.624870519685 0.58841733211} H3 18 1
1 {} {0.356799052428 0.426194124985 0.507703696331} H4 19 1
1 {} {0.349653417468 0.450816372386 0.620821968708} H5 20 1
1 {} {0.401699510985 0.46370040471 0.567291706465} H6 21 1
1 {} {0.493746228278 0.506556287351 0.390635935843} H7 22 1
1 {} {0.446744263457 0.477251688165 0.33042420514} H8 23 1
1 {} {0.448960079187 0.466351928085 0.447042788366} H9 24 1
1 {} {0.4750844886 0.6330325698 0.512129761654} H10 25 1
1 {} {0.473457720468 0.634980960369 0.305901211975} H11 26 1
1 {} {0.239501072637 0.597367807376 0.63701365229} H12 27 1
1 {} {0.212199666639 0.581214318802 0.484877217038} H13 28 1
1 {} {0.192653241957 0.393495601537 0.712405273413} H14 29 1
1 {} {0.230815967007 0.495799824218 0.764102959121} H15 30 1
1 {} {0.265393034466 0.370546022816 0.521390083456} H16 31 1
1 {} {0.184500404994 0.36273619162 0.542160823245} H17 32 1
1 {} {0.243109439869 0.443090884712 0.369142849222} H18 33 1
1 {} {0.188149207021 0.451938350445 0.383031879909} H19 34 1
1 {} {0.14801047259 0.555110134929 0.733235805954} H20 35 1
1 {} {0.120813340321 0.491651805766 0.684819022145} H21 36 1
6 {} {0.624032283851 0.61688694748 0.351152979321} C4 37 1
14 {} {0.580727947632 0.555357964871 0.38917379376} Si6 38 1
14 {} {0.617334344021 0.705496153599 0.387392458046} Si7 39 1
8 {} {0.533751769223 0.599037573914 0.384736312663} O5 40 1
8 {} {0.578161954304 0.491551442046 0.32109827249} O6 41 1
6 {} {0.589572119035 0.521896417221 0.503741621779} C5 42 1
6 {} {0.633846805994 0.721729446542 0.505466528607} C6 43 1
8 {} {0.562599349912 0.721726233989 0.376263614018} O7 44 1
8 {} {0.644070040929 0.755525913645 0.317155049501} O8 45 1
14 {} {0.57215140859 0.429717566659 0.249651221287} Si8 46 1
7 {} {0.58453245697 0.351476603955 0.292701054213} N4 47 1
14 {} {0.541009048933 0.294735486005 0.31527494843} Si9 48 1
14 {} {0.639117116159 0.325493297274 0.317067730748} Si10 49 1
7 {} {0.680169515315 0.371534871177 0.265805306843} N5 50 1
7 {} {0.51725150682 0.251428563043 0.228234372687} N6 51 1
1 {} {0.658076706147 0.600360784928 0.367136247274} H22 52 1
1 {} {0.622244180481 0.617090988289 0.277657251218} H23 53 1
1 {} {0.539657868002 0.647872295959 0.379858123271} H24 54 1
1 {} {0.6211468375 0.494309764935 0.508641596341} H25 55 1
1 {} {0.562671493431 0.487020508615 0.521713336165} H26 56 1
1 {} {0.590088422639 0.562008405518 0.553866872912} H27 57 1
1 {} {0.628178183083 0.774389466249 0.523692391638} H28 58 1
1 {} {0.669313230014 0.710161517418 0.515775177096} H29 59 1
1 {} {0.61440405889 0.690914417796 0.552351308437} H30 60 1
1 {} {0.550579658724 0.76652480112 0.372948432249} H31 61 1
1 {} {0.661569886695 0.791371147663 0.342632474693} H32 62 1
1 {} {0.524637611592 0.427235341005 0.220948974712} H33 63 1
1 {} {0.601293861742 0.444953590334 0.171952005815} H34 64 1
1 {} {0.560837747985 0.243781607959 0.37636062024} H35 65 1
1 {} {0.504063993363 0.332348948066 0.358456764319} H36 66 1
1 {} {0.648514787185 0.331351092051 0.41452228517} H37 67 1
1 {} {0.642922101044 0.254067828145 0.288786367626} H38 68 1
1 {} {0.693630947842 0.412120170013 0.296155642995} H39 69 1
1 {} {0.683163050049 0.374452464257 0.198404276661} H40 70 1
1 {} {0.494738598119 0.27416205628 0.187459498229} H41 71 1
1 {} {0.53456257965 0.215634365791 0.194514826187} H42 72 1
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
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@data
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@Columns Bond
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Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Type string atom
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@data
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