iterations/neb0_image02_iter28.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_image02
@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 {} {0.35108889565 0.555079016762 0.421933851959} C1 1 1
14 {} {0.332022158479 0.522022486103 0.53298208033} Si1 2 1
14 {} {0.406311391988 0.597228941052 0.417732311961} Si2 3 1
8 {} {0.335342785685 0.582260047426 0.608259143479} O1 4 1
8 {} {0.279102787172 0.500003894097 0.524978092809} O2 5 1
6 {} {0.363683935886 0.446060348789 0.568374671431} C2 6 1
6 {} {0.455407222708 0.539637605538 0.411448356177} C3 7 1
8 {} {0.407926739387 0.641650994273 0.512806445916} O3 8 1
8 {} {0.406648188893 0.6481688163 0.329990262357} O4 9 1
14 {} {0.22679503251 0.50564365046 0.555566909792} Si3 10 1
7 {} {0.207149591607 0.426962654525 0.58700236548} N1 11 1
14 {} {0.171144716209 0.422700679771 0.678931958009} Si4 12 1
14 {} {0.222766345817 0.356954208644 0.522964412389} Si5 13 1
7 {} {0.223978067118 0.369229792339 0.409346604358} N2 14 1
7 {} {0.123604168248 0.470969481495 0.67182868908} N3 15 1
1 {} {0.350660052727 0.514644258585 0.371901951515} H1 16 1
1 {} {0.326144183395 0.592202508791 0.399894480696} H2 17 1
1 {} {0.359095544452 0.614446603103 0.595105118929} H3 18 1
1 {} {0.360367786514 0.405063024849 0.519884170612} H4 19 1
1 {} {0.351037002176 0.428000191036 0.632893074573} H5 20 1
1 {} {0.399392797013 0.457090808119 0.576626038378} H6 21 1
1 {} {0.48719251081 0.567284676417 0.410688405592} H7 22 1
1 {} {0.453995505606 0.509038594417 0.350477216495} H8 23 1
1 {} {0.456381027982 0.505463029133 0.468876047538} H9 24 1
1 {} {0.433162982663 0.671008758535 0.523061568503} H10 25 1
1 {} {0.434991445059 0.656860269913 0.301114821815} H11 26 1
1 {} {0.221039364862 0.551346524231 0.633561982634} H12 27 1
1 {} {0.201301879501 0.532279167418 0.477845121845} H13 28 1
1 {} {0.158285466001 0.350981999323 0.687129939932} H14 29 1
1 {} {0.19421227008 0.44708466019 0.76077490988} H15 30 1
1 {} {0.268695160735 0.335290757516 0.547920072617} H16 31 1
1 {} {0.189634078369 0.303558063683 0.54337201815} H17 32 1
1 {} {0.250397056955 0.393328638742 0.381490684418} H18 33 1
1 {} {0.195497917587 0.380053102922 0.375462715833} H19 34 1
1 {} {0.123452435444 0.518603080635 0.695450642073} H20 35 1
1 {} {0.100965364212 0.465035455994 0.622007999889} H21 36 1
6 {} {0.590856897598 0.327616453312 0.309992674021} C4 37 1
14 {} {0.586083227793 0.361084492985 0.426992079731} Si6 38 1
14 {} {0.5749211085 0.238568450251 0.292006096531} Si7 39 1
8 {} {0.614691055221 0.31199484122 0.495033485126} O5 40 1
8 {} {0.608746389058 0.436092470319 0.432026774249} O6 41 1
6 {} {0.526824306914 0.369875425533 0.463582916174} C5 42 1
6 {} {0.514027823387 0.227836517864 0.268430549537} C6 43 1
8 {} {0.590149853718 0.199870161745 0.3863015756} O7 44 1
8 {} {0.604698284792 0.201721490565 0.212084250309} O8 45 1
14 {} {0.652459507635 0.481006851868 0.460664285783} Si8 46 1
7 {} {0.636969971426 0.562078254987 0.48770410246} N4 47 1
14 {} {0.643368990768 0.589737369297 0.598036627799} Si9 48 1
14 {} {0.612997208516 0.615727292395 0.408612379832} Si10 49 1
7 {} {0.624141253868 0.596317707813 0.299116830707} N5 50 1
7 {} {0.696265946739 0.609651256883 0.634575953488} N6 51 1
1 {} {0.571450419691 0.359401062195 0.264038236034} H22 52 1
1 {} {0.626192615938 0.332747413244 0.290409406578} H23 53 1
1 {} {0.613180012199 0.264882538112 0.477461756569} H24 54 1
1 {} {0.507727229057 0.402870458692 0.419003304912} H25 55 1
1 {} {0.525592256429 0.391331624831 0.531109165038} H26 56 1
1 {} {0.510020292029 0.32098187212 0.465896222468} H27 57 1
1 {} {0.504747852957 0.174710411887 0.263829630407} H28 58 1
1 {} {0.504716914654 0.252001119254 0.205103235642} H29 59 1
1 {} {0.493621870609 0.25069217981 0.321238859629} H30 60 1
1 {} {0.592972215887 0.151548324065 0.383982179144} H31 61 1
1 {} {0.591434403305 0.197532119657 0.153443400297} H32 62 1
1 {} {0.674493485857 0.452241329302 0.541320953308} H33 63 1
1 {} {0.684135334777 0.480610354676 0.383964436051} H34 64 1
1 {} {0.615910420274 0.651847133109 0.604608649552} H35 65 1
1 {} {0.627065221541 0.536696318612 0.659719841403} H36 66 1
1 {} {0.563277199075 0.615028314351 0.41632241674} H37 67 1
1 {} {0.630033526234 0.684541868314 0.426607773305} H38 68 1
1 {} {0.607649353147 0.558028950331 0.268920775952} H39 69 1
1 {} {0.65577763777 0.599990709645 0.274773877797} H40 70 1
1 {} {0.717569410524 0.57240807511 0.652213005864} H41 71 1
1 {} {0.713188610477 0.648618323038 0.607273449747} H42 72 1
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