iterations/neb0_image03_iter23.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_image03
@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 {} {0.352992457656 0.550221785826 0.422171843409} C1 1 1
14 {} {0.333936064796 0.517211484812 0.533257671518} Si1 2 1
14 {} {0.408163220735 0.592507176876 0.417924784503} Si2 3 1
8 {} {0.33720579807 0.577494817001 0.608516712867} O1 4 1
8 {} {0.281026188459 0.495342760084 0.525218322789} O2 5 1
6 {} {0.365562282634 0.44122690199 0.568675853786} C2 6 1
6 {} {0.457222386724 0.534941259809 0.4116603779} C3 7 1
8 {} {0.409844969868 0.636700877906 0.513187952682} O3 8 1
8 {} {0.408494407552 0.643529169219 0.330227655705} O4 9 1
14 {} {0.228685917288 0.500849896726 0.555871945047} Si3 10 1
7 {} {0.209055060761 0.422137719627 0.58731316597} N1 11 1
14 {} {0.17300120339 0.417861587915 0.679117950037} Si4 12 1
14 {} {0.224603813394 0.352146672405 0.523323990432} Si5 13 1
7 {} {0.225820844013 0.364696363365 0.409771795215} N2 14 1
7 {} {0.125498177241 0.46621121546 0.672038364226} N3 15 1
1 {} {0.352556308737 0.509778155164 0.372154018041} H1 16 1
1 {} {0.327999961418 0.58729292998 0.400184200018} H2 17 1
1 {} {0.360958808986 0.60964533702 0.595414244225} H3 18 1
1 {} {0.362228368892 0.400231045291 0.520175037805} H4 19 1
1 {} {0.352907634713 0.423149502688 0.633188618842} H5 20 1
1 {} {0.401278498102 0.452201088757 0.576913732147} H6 21 1
1 {} {0.489037628848 0.562486715798 0.411004218696} H7 22 1
1 {} {0.455792900201 0.504278357537 0.350764915394} H8 23 1
1 {} {0.458107671243 0.500821707105 0.469127944168} H9 24 1
1 {} {0.43502749199 0.666158456097 0.523376599483} H10 25 1
1 {} {0.436848862531 0.652096608885 0.30139896365} H11 26 1
1 {} {0.22292541572 0.546504396831 0.633887108987} H12 27 1
1 {} {0.203190691606 0.527421085596 0.478160642644} H13 28 1
1 {} {0.160139157947 0.346156054027 0.687338914725} H14 29 1
1 {} {0.196054914688 0.442180229012 0.760993575855} H15 30 1
1 {} {0.2705227043 0.330419888021 0.548190389192} H16 31 1
1 {} {0.191480246764 0.298710731965 0.543655327545} H17 32 1
1 {} {0.252296627692 0.38851950596 0.381762718355} H18 33 1
1 {} {0.197338538266 0.375239557841 0.375710324507} H19 34 1
1 {} {0.125315712617 0.513813288043 0.69573070481} H20 35 1
1 {} {0.102818137697 0.460196728682 0.622276345425} H21 36 1
6 {} {0.589010911383 0.332416145993 0.309707909692} C4 37 1
14 {} {0.584267411319 0.365872634639 0.426752070678} Si6 38 1
14 {} {0.573019725172 0.243342195788 0.291703625943} Si7 39 1
8 {} {0.612975163804 0.316897546715 0.494735650704} O5 40 1
8 {} {0.606844260924 0.440999671278 0.43168515956} O6 41 1
6 {} {0.52502701717 0.374488561939 0.463360087246} C5 42 1
6 {} {0.512140393386 0.232712110495 0.268172945711} C6 43 1
8 {} {0.58814229299 0.204727257414 0.386072275062} O7 44 1
8 {} {0.602695838595 0.20623042631 0.211881882812} O8 45 1
14 {} {0.650607250376 0.485754638415 0.460377467521} Si8 46 1
7 {} {0.635064280568 0.566833440008 0.487398829752} N4 47 1
14 {} {0.641551214879 0.594568094604 0.597757767539} Si9 48 1
14 {} {0.611137093556 0.620532370898 0.408437179826} Si10 49 1
7 {} {0.622332577051 0.601098272021 0.298891838856} N5 50 1
7 {} {0.694339217684 0.614428053455 0.634415331897} N6 51 1
1 {} {0.569598198085 0.364205975591 0.263777633486} H22 52 1
1 {} {0.624335430249 0.337573587297 0.290128539481} H23 53 1
1 {} {0.611326439828 0.269758521142 0.477210800364} H24 54 1
1 {} {0.505997118346 0.407445347954 0.418665800076} H25 55 1
1 {} {0.523743030014 0.396090582959 0.530809267415} H26 56 1
1 {} {0.508196667082 0.325614412768 0.465690510307} H27 57 1
1 {} {0.502882540451 0.179573919398 0.263581897156} H28 58 1
1 {} {0.50284864862 0.256851316235 0.204821894266} H29 59 1
1 {} {0.491750500445 0.255561281535 0.320999117125} H30 60 1
1 {} {0.591093982996 0.156413941855 0.383751565652} H31 61 1
1 {} {0.589554024923 0.202348885251 0.15305522735} H32 62 1
1 {} {0.672642512464 0.457085397363 0.541033190348} H33 63 1
1 {} {0.682301793438 0.485445771919 0.383661773879} H34 64 1
1 {} {0.614044546878 0.656587815019 0.604216268939} H35 65 1
1 {} {0.625189498548 0.541559297843 0.659215188784} H36 66 1
1 {} {0.561359516264 0.619891693356 0.416013710011} H37 67 1
1 {} {0.628168898227 0.689394682837 0.426273796545} H38 68 1
1 {} {0.605816343251 0.562959444965 0.268656367769} H39 69 1
1 {} {0.653817106831 0.604841659819 0.274539841854} H40 70 1
1 {} {0.715747467148 0.57714744411 0.651953586421} H41 71 1
1 {} {0.711323982181 0.653492901243 0.606993316061} H42 72 1
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