iterations/neb0_image04_iter16.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 {} {0.354800532522 0.545421594165 0.422454594105} C1 1 1
14 {} {0.335726686529 0.51237943398 0.533467433162} Si1 2 1
14 {} {0.409963231096 0.58770011997 0.418210081769} Si2 3 1
8 {} {0.339033126102 0.572645754079 0.608741244429} O1 4 1
8 {} {0.282850182723 0.490356055225 0.525518906607} O2 5 1
6 {} {0.367399617568 0.436455234484 0.568888552612} C2 6 1
6 {} {0.458999998991 0.530200787903 0.411890462} C3 7 1
8 {} {0.411641268673 0.631963037343 0.513390805072} O3 8 1
8 {} {0.410326118512 0.638598201712 0.330437526343} O4 9 1
14 {} {0.230482352765 0.495995452272 0.556145013158} Si3 10 1
7 {} {0.21085999388 0.417288373321 0.587585806477} N1 11 1
14 {} {0.174832919396 0.412992598642 0.679453088077} Si4 12 1
14 {} {0.226450164689 0.347275407899 0.523608093074} Si5 13 1
7 {} {0.227682268087 0.3595961111 0.409987647897} N2 14 1
7 {} {0.127306985478 0.461294635774 0.672310421937} N3 15 1
1 {} {0.3543596867 0.505002125604 0.372408122506} H1 16 1
1 {} {0.329862150984 0.582559290581 0.400431341157} H2 17 1
1 {} {0.362788359213 0.604824237591 0.595679659441} H3 18 1
1 {} {0.364068445208 0.39544999171 0.520406964023} H4 19 1
1 {} {0.354727012954 0.418387406359 0.633392306216} H5 20 1
1 {} {0.403113233 0.447431990462 0.577165799755} H6 21 1
1 {} {0.490833610704 0.557668862868 0.411242743381} H7 22 1
1 {} {0.457586514888 0.499494994495 0.351042882327} H8 23 1
1 {} {0.459912555746 0.496111698511 0.46934489055} H9 24 1
1 {} {0.436881038076 0.661309831144 0.523603009195} H10 25 1
1 {} {0.438698652653 0.647269931464 0.301717130568} H11 26 1
1 {} {0.224739393293 0.541685359298 0.634116762207} H12 27 1
1 {} {0.205005286976 0.522604649936 0.478428301153} H13 28 1
1 {} {0.161962774142 0.341291161075 0.687603273775} H14 29 1
1 {} {0.197880337841 0.437354714036 0.761340760589} H15 30 1
1 {} {0.272378641113 0.325625922888 0.54852523652} H16 31 1
1 {} {0.193315635318 0.293886398697 0.543945565874} H17 32 1
1 {} {0.254104535816 0.383674882817 0.382109177632} H18 33 1
1 {} {0.19920316461 0.370363886177 0.376039763586} H19 34 1
1 {} {0.127136553507 0.508906891245 0.696015131486} H20 35 1
1 {} {0.10465119069 0.455364881013 0.622497731964} H21 36 1
6 {} {0.587182324165 0.337274324198 0.309428420568} C4 37 1
14 {} {0.582450876634 0.370694812717 0.426455456841} Si6 38 1
14 {} {0.571215485781 0.248199527703 0.291549525823} Si7 39 1
8 {} {0.611104449619 0.321707606621 0.494468296618} O5 40 1
8 {} {0.605022515375 0.445828086846 0.431407663404} O6 41 1
6 {} {0.52326009411 0.37922451067 0.463122358858} C5 42 1
6 {} {0.510327658946 0.237558317888 0.267927992468} C6 43 1
8 {} {0.586491627373 0.209512847199 0.38578416057} O7 44 1
8 {} {0.600910438473 0.211247825964 0.211620553954} O8 45 1
14 {} {0.648746947663 0.490625309998 0.46009103933} Si8 46 1
7 {} {0.633230621349 0.5717036708 0.487173265008} N4 47 1
14 {} {0.639680921774 0.599403681732 0.597527982268} Si9 48 1
14 {} {0.609328189318 0.625400137191 0.408079109834} Si10 49 1
7 {} {0.620452211307 0.606111369922 0.29833445333} N5 50 1
7 {} {0.692485320618 0.619232868076 0.633897918233} N6 51 1
1 {} {0.567751460183 0.369020135281 0.263476823886} H22 52 1
1 {} {0.6225073104 0.342394305905 0.289838629018} H23 53 1
1 {} {0.609482148287 0.274579188672 0.476950388803} H24 54 1
1 {} {0.504226758503 0.412104729611 0.418444961314} H25 55 1
1 {} {0.521938437277 0.400913677208 0.53050272776} H26 56 1
1 {} {0.506379815547 0.330405261716 0.465471369002} H27 57 1
1 {} {0.501006177528 0.184445594563 0.263277153411} H28 58 1
1 {} {0.501060857974 0.261700680066 0.204553397928} H29 59 1
1 {} {0.489898603984 0.260430029691 0.320675333183} H30 60 1
1 {} {0.589205063484 0.16117058731 0.383526285181} H31 61 1
1 {} {0.587717405003 0.207165506667 0.152888979287} H32 62 1
1 {} {0.670775627235 0.461903756306 0.540744492187} H33 63 1
1 {} {0.680467985619 0.490277620025 0.383424622785} H34 64 1
1 {} {0.612216355068 0.661501003755 0.604134992175} H35 65 1
1 {} {0.623372897654 0.546426297818 0.659206191934} H36 66 1
1 {} {0.559573488281 0.624607718721 0.415764085214} H37 67 1
1 {} {0.626321291653 0.69425118669 0.426181494471} H38 68 1
1 {} {0.604073511254 0.567702415901 0.268474570163} H39 69 1
1 {} {0.652015632534 0.60967360891 0.274252455402} H40 70 1
1 {} {0.713893503182 0.581979050071 0.651677459168} H41 71 1
1 {} {0.709493740471 0.658317179802 0.606605467291} H42 72 1
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