iterations/neb0_image06_iter10.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#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
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@data
6 {} {0.358521889034 0.53569068059 0.423026128887} C1 1 1
14 {} {0.339446498797 0.502683938625 0.534027465001} Si1 2 1
14 {} {0.413458711507 0.578492310218 0.418603390369} Si2 3 1
8 {} {0.342761451886 0.562897869145 0.609275848587} O1 4 1
8 {} {0.286523721132 0.480590438609 0.526098122728} O2 5 1
6 {} {0.371118105484 0.426712386989 0.569426525252} C2 6 1
6 {} {0.46218754035 0.521691072676 0.412186268545} C3 7 1
8 {} {0.415365636919 0.622207427835 0.513994984722} O3 8 1
8 {} {0.413958763382 0.628993129957 0.330743596906} O4 9 1
14 {} {0.234247048825 0.486258683809 0.556666388632} Si3 10 1
7 {} {0.214594026352 0.407575046929 0.588142503255} N1 11 1
14 {} {0.178567223584 0.403258231552 0.680015432125} Si4 12 1
14 {} {0.230179868086 0.33756914459 0.524169263833} Si5 13 1
7 {} {0.231406320918 0.349865614527 0.410534881131} N2 14 1
7 {} {0.13103394644 0.451550837703 0.672832376285} N3 15 1
1 {} {0.358074422596 0.495263882385 0.372952047689} H1 16 1
1 {} {0.333589070694 0.572803992778 0.400976944396} H2 17 1
1 {} {0.36651985163 0.595097444586 0.596219777049} H3 18 1
1 {} {0.367791188838 0.385703402691 0.520937096218} H4 19 1
1 {} {0.358452634502 0.408638398921 0.633928960933} H5 20 1
1 {} {0.406839154915 0.437682830358 0.577714253278} H6 21 1
1 {} {0.494474544354 0.547930469867 0.411890432936} H7 22 1
1 {} {0.461079385669 0.490278423213 0.351882401241} H8 23 1
1 {} {0.463064494737 0.487716510672 0.469555724} H9 24 1
1 {} {0.440602487676 0.651552629654 0.524123198372} H10 25 1
1 {} {0.442420760271 0.637563896964 0.302318893736} H11 26 1
1 {} {0.228464639194 0.531945743454 0.634667566662} H12 27 1
1 {} {0.208730968508 0.512861429107 0.478972075731} H13 28 1
1 {} {0.16568376837 0.331547843929 0.688134026001} H14 29 1
1 {} {0.201605255069 0.42760178029 0.76188240964} H15 30 1
1 {} {0.27610351447 0.31589314022 0.549073999723} H16 31 1
1 {} {0.197056459214 0.284171694636 0.544479725034} H17 32 1
1 {} {0.257828505229 0.373938506788 0.382644151959} H18 33 1
1 {} {0.202932455699 0.360618742132 0.376586629857} H19 34 1
1 {} {0.130858216761 0.49915449152 0.696564168088} H20 35 1
1 {} {0.108377217906 0.445619432811 0.623037883516} H21 36 1
6 {} {0.583439307951 0.347000733385 0.30891244565} C4 37 1
14 {} {0.578821050325 0.380243681421 0.426070532273} Si6 38 1
14 {} {0.567493310253 0.257933374277 0.290928873525} Si7 39 1
8 {} {0.607493259842 0.331391045101 0.493968362178} O5 40 1
8 {} {0.601237425062 0.455530300195 0.430824871426} O6 41 1
6 {} {0.520105825154 0.387877419182 0.462978510695} C5 42 1
6 {} {0.506595396505 0.247285872835 0.267333139192} C6 43 1
8 {} {0.582688285515 0.21923821881 0.38522199099} O7 44 1
8 {} {0.59720493129 0.220975831858 0.211058189781} O8 45 1
14 {} {0.645051689064 0.500356869758 0.459587707945} Si8 46 1
7 {} {0.629471380143 0.581417787141 0.486560806633} N4 47 1
14 {} {0.636051620618 0.609167381635 0.596955461681} Si9 48 1
14 {} {0.60562260665 0.635174516362 0.407721437468} Si10 49 1
7 {} {0.616658480608 0.615964016843 0.297905438146} N5 50 1
7 {} {0.688876035124 0.62895459202 0.633282569081} N6 51 1
1 {} {0.564022342798 0.378756759619 0.262906160087} H22 52 1
1 {} {0.618771323861 0.352130610742 0.289300706703} H23 53 1
1 {} {0.605759352907 0.284319821848 0.476422374899} H24 54 1
1 {} {0.501379459995 0.420176533569 0.418009589621} H25 55 1
1 {} {0.518281420179 0.410480539911 0.529624572513} H26 56 1
1 {} {0.502728811944 0.339724644345 0.465067265155} H27 57 1
1 {} {0.49726929773 0.194177750451 0.262719161647} H28 58 1
1 {} {0.497333910771 0.271433494825 0.203973121402} H29 59 1
1 {} {0.486186007766 0.270159647238 0.320118338953} H30 60 1
1 {} {0.585470520576 0.170910311945 0.38299569292} H31 61 1
1 {} {0.583999353381 0.216886471289 0.152364751587} H32 62 1
1 {} {0.667064311677 0.471628663401 0.540259064987} H33 63 1
1 {} {0.676745347458 0.500024019775 0.38291795468} H34 64 1
1 {} {0.608486788264 0.671229911474 0.603610210529} H35 65 1
1 {} {0.619643850423 0.556160759869 0.658680766039} H36 66 1
1 {} {0.555837577537 0.634306194205 0.415197634746} H37 67 1
1 {} {0.622587796495 0.704017487481 0.425648870232} H38 68 1
1 {} {0.600338869349 0.577312158992 0.267835798335} H39 69 1
1 {} {0.648377110283 0.619419982734 0.273618401257} H40 70 1
1 {} {0.71011068476 0.591808599293 0.651085276797} H41 71 1
1 {} {0.705707484065 0.667928810121 0.606134717381} H42 72 1
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@Columns Bond
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