./iterations/neb0_image04_iter15.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
#MD System 2.0
@Title neb0_image04
@Columns AsymmetricAtom
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Fractional double {{0.0 0.0 0.0}}
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6 {} {0.363864657317 0.561046847532 0.412919815361} C1 1 1
14 {} {0.340623878039 0.534476558069 0.5235489879} Si1 2 1
14 {} {0.425479497436 0.571771638521 0.408459029514} Si2 3 1
8 {} {0.353638897028 0.591171839799 0.599493069145} O1 4 1
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8 {} {0.438127331451 0.623631054787 0.325412562303} O4 9 1
14 {} {0.235204715845 0.537203072073 0.55772093337} Si3 10 1
7 {} {0.215430622114 0.459089079896 0.592002228817} N1 11 1
14 {} {0.192972254009 0.450828629942 0.69944393446} Si4 12 1
14 {} {0.215984634355 0.391449413684 0.51694252972} Si5 13 1
7 {} {0.209892127006 0.412657495638 0.406491040865} N2 14 1
7 {} {0.142519248667 0.489830657623 0.719647002869} N3 15 1
1 {} {0.353811396388 0.525343642079 0.360559651983} H1 16 1
1 {} {0.348215912142 0.609406247254 0.395856647659} H2 17 1
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1 {} {0.469150155387 0.621093743044 0.513525773949} H10 25 1
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1 {} {0.259245624975 0.354895538269 0.522726594824} H16 31 1
1 {} {0.17841111025 0.346783961999 0.543519536497} H17 32 1
1 {} {0.23690860654 0.427283042126 0.370464221565} H18 33 1
1 {} {0.181915849307 0.436019817363 0.384322195191} H19 34 1
1 {} {0.141776900825 0.539461880306 0.73459448294} H20 35 1
1 {} {0.114511283054 0.476096421661 0.686045568754} H21 36 1
6 {} {0.627086905312 0.631635376846 0.350106102045} C4 37 1
14 {} {0.584172634767 0.569118147081 0.387558115756} Si6 38 1
14 {} {0.621389703449 0.720083822258 0.386616860867} Si7 39 1
8 {} {0.534216270196 0.605625478478 0.38213855782} O5 40 1
8 {} {0.584692567536 0.504696811633 0.320414220232} O6 41 1
6 {} {0.594966470659 0.537134595897 0.502487173491} C5 42 1
6 {} {0.639534553105 0.737135470165 0.503823109712} C6 43 1
8 {} {0.566528892847 0.734882661195 0.375120845433} O7 44 1
8 {} {0.649177364075 0.769431181079 0.316757605703} O8 45 1
14 {} {0.578241715312 0.444207755584 0.247425467504} Si8 46 1
7 {} {0.590805990826 0.366148104908 0.290452935149} N4 47 1
14 {} {0.547172782304 0.309826328428 0.314122923846} Si9 48 1
14 {} {0.64538195335 0.34077601514 0.315758625617} Si10 49 1
7 {} {0.686419790083 0.387000518678 0.264606788466} N5 50 1
7 {} {0.523277938175 0.266741518237 0.227122219032} N6 51 1
1 {} {0.660446859668 0.613255314283 0.368868423751} H22 52 1
1 {} {0.626270339105 0.632377440862 0.276441915321} H23 53 1
1 {} {0.536666176661 0.654749462242 0.3774798704} H24 54 1
1 {} {0.627070069706 0.510592401199 0.505158027514} H25 55 1
1 {} {0.568834400837 0.501628944007 0.522740705637} H26 56 1
1 {} {0.595877976361 0.577669141581 0.552023942393} H27 57 1
1 {} {0.634269112294 0.789898677236 0.521998912159} H28 58 1
1 {} {0.675125181576 0.725726280804 0.513193746572} H29 59 1
1 {} {0.620552607414 0.706584297225 0.55157030583} H30 60 1
1 {} {0.55607680465 0.780713639801 0.372208132292} H31 61 1
1 {} {0.667054337133 0.805145109987 0.341838908316} H32 62 1
1 {} {0.530604395085 0.442270116847 0.218726188106} H33 63 1
1 {} {0.607511976731 0.460283854734 0.170032001501} H34 64 1
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1 {} {0.649173627115 0.269347307827 0.287639102259} H38 68 1
1 {} {0.699682644063 0.427780069671 0.29494355168} H39 69 1
1 {} {0.689391235752 0.389938678517 0.197246480055} H40 70 1
1 {} {0.50106831976 0.289959812754 0.186110256223} H41 71 1
1 {} {0.540704026396 0.231210753242 0.193105025292} H42 72 1
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