iterations/neb0_image04_iter4.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_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 {} {0.354805481636 0.545455833487 0.4224269534} C1 1 1
14 {} {0.335711126897 0.512427582862 0.533479046617} Si1 2 1
14 {} {0.410008272823 0.58758144109 0.418257491694} Si2 3 1
8 {} {0.339002778282 0.572705380799 0.608740125405} O1 4 1
8 {} {0.282864185193 0.490453223339 0.52553644331} O2 5 1
6 {} {0.367395318111 0.436480118854 0.568883110685} C2 6 1
6 {} {0.459068453939 0.530028903873 0.411974870588} C3 7 1
8 {} {0.411637289549 0.631977210411 0.513326667843} O3 8 1
8 {} {0.410350170401 0.638476880883 0.330449199901} O4 9 1
14 {} {0.230482235136 0.496026127537 0.556170667289} Si3 10 1
7 {} {0.210857080321 0.417354671523 0.587587936546} N1 11 1
14 {} {0.174818556695 0.413015482869 0.67941750913} Si4 12 1
14 {} {0.226444283972 0.347340391034 0.523630372178} Si5 13 1
7 {} {0.227677124233 0.359682773306 0.410034134583} N2 14 1
7 {} {0.127308673506 0.461323677779 0.672267450173} N3 15 1
1 {} {0.354341024943 0.505014848093 0.372393620091} H1 16 1
1 {} {0.32986022289 0.582610843008 0.400429480605} H2 17 1
1 {} {0.362780883403 0.604854457131 0.595692079833} H3 18 1
1 {} {0.364064429567 0.395480060366 0.520380823414} H4 19 1
1 {} {0.354712902947 0.418421246012 0.633379676957} H5 20 1
1 {} {0.403101377743 0.447455211705 0.577169231054} H6 21 1
1 {} {0.49087741021 0.557619439133 0.411202581743} H7 22 1
1 {} {0.457662058023 0.499387631767 0.350991495909} H8 23 1
1 {} {0.460043154188 0.49586674884 0.469367534859} H9 24 1
1 {} {0.436882632115 0.661296353367 0.523620764901} H10 25 1
1 {} {0.43869601886 0.647269271122 0.301683778829} H11 26 1
1 {} {0.224717804868 0.54172008486 0.634163016363} H12 27 1
1 {} {0.204981119883 0.522621490004 0.478447240544} H13 28 1
1 {} {0.161929282002 0.341295385004 0.687571609536} H14 29 1
1 {} {0.197854481936 0.437339590841 0.761338444036} H15 30 1
1 {} {0.272384463418 0.325647085449 0.548554683471} H16 31 1
1 {} {0.193324099068 0.293921316946 0.543929964689} H17 32 1
1 {} {0.254107047543 0.383707232466 0.382096879854} H18 33 1
1 {} {0.199202021025 0.370373021854 0.376034268153} H19 34 1
1 {} {0.127115416459 0.508917922871 0.696029545177} H20 35 1
1 {} {0.104637508037 0.455393340684 0.622486779502} H21 36 1
6 {} {0.587178885815 0.33722983284 0.309440037114} C4 37 1
14 {} {0.582378171574 0.370713197751 0.426449132765} Si6 38 1
14 {} {0.571221819245 0.248123825309 0.291531729384} Si7 39 1
8 {} {0.611031593649 0.321710126193 0.494442620432} O5 40 1
8 {} {0.605051610619 0.445857561622 0.431428072507} O6 41 1
6 {} {0.523164511058 0.379435100935 0.463006526514} C5 42 1
6 {} {0.510325639477 0.237532946039 0.267896751846} C6 43 1
8 {} {0.58650105436 0.209492214447 0.385795928155} O7 44 1
8 {} {0.600930453181 0.211150933281 0.211650162994} O8 45 1
14 {} {0.648784794394 0.49062353217 0.460157950695} Si8 46 1
7 {} {0.633212958281 0.571738742183 0.486848818366} N4 47 1
14 {} {0.639724766971 0.599408007784 0.597686496526} Si9 48 1
14 {} {0.609351835487 0.625413120145 0.408189699301} Si10 49 1
7 {} {0.620422919598 0.606285270094 0.29801304528} N5 50 1
7 {} {0.692468951532 0.6190938967 0.633639680102} N6 51 1
1 {} {0.567754218245 0.368982135946 0.263487949058} H22 52 1
1 {} {0.622500394101 0.342356984193 0.289848981891} H23 53 1
1 {} {0.609471436258 0.274575005583 0.476960772377} H24 54 1
1 {} {0.504074481209 0.412363600473 0.41853635378} H25 55 1
1 {} {0.521924692471 0.400957124337 0.530569502179} H26 56 1
1 {} {0.506359311671 0.330559335606 0.46543822792} H27 57 1
1 {} {0.50098436172 0.184413706422 0.263240310387} H28 58 1
1 {} {0.501084625147 0.261695993531 0.204523694397} H29 59 1
1 {} {0.48989843189 0.260439902284 0.320624568212} H30 60 1
1 {} {0.589167415006 0.161147058418 0.383553197552} H31 61 1
1 {} {0.587728898828 0.207120019459 0.152913904822} H32 62 1
1 {} {0.670775666621 0.461858018994 0.540723680095} H33 63 1
1 {} {0.680496665708 0.490246584027 0.383441600976} H34 64 1
1 {} {0.612231846242 0.661546000476 0.604248307559} H35 65 1
1 {} {0.623381067502 0.546365844307 0.659457371999} H36 66 1
1 {} {0.559660431394 0.624497957316 0.415827508141} H37 67 1
1 {} {0.626323592009 0.694175316179 0.426325013846} H38 68 1
1 {} {0.604101339873 0.567591493448 0.268533661487} H39 69 1
1 {} {0.652086303313 0.60967228814 0.274257895663} H40 70 1
1 {} {0.71389210666 0.581988877921 0.651658838593} H41 71 1
1 {} {0.709478327003 0.658222493687 0.606592832024} H42 72 1
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