iterations/neb0_image02_iter11.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 {} {0.351093985558 0.555076039772 0.421936667528} C1 1 1
14 {} {0.331991083699 0.522040832401 0.532975218208} Si1 2 1
14 {} {0.406310616263 0.597215195117 0.41771206508} Si2 3 1
8 {} {0.335344945467 0.582316065808 0.608225317731} O1 4 1
8 {} {0.27911155082 0.500040069428 0.524986624361} O2 5 1
6 {} {0.363702404013 0.446092901493 0.568358677136} C2 6 1
6 {} {0.455417840895 0.539618289693 0.41144084866} C3 7 1
8 {} {0.407949053501 0.641632171136 0.512785622962} O3 8 1
8 {} {0.40666513038 0.648138930414 0.329927429958} O4 9 1
14 {} {0.226774040704 0.505640022352 0.555621183936} Si3 10 1
7 {} {0.207177984157 0.426956875276 0.587048683206} N1 11 1
14 {} {0.171133156154 0.422695611036 0.678911651637} Si4 12 1
14 {} {0.222777727624 0.356956152222 0.522976968802} Si5 13 1
7 {} {0.223992573005 0.369277280111 0.409415677813} N2 14 1
7 {} {0.123601208219 0.470970842288 0.671784430293} N3 15 1
1 {} {0.350659308335 0.514660820812 0.371882264843} H1 16 1
1 {} {0.326169126605 0.592221116132 0.399888555435} H2 17 1
1 {} {0.359101186763 0.614486407788 0.595145298562} H3 18 1
1 {} {0.360374891867 0.405097128282 0.519858653414} H4 19 1
1 {} {0.351031199323 0.428033442201 0.632864731314} H5 20 1
1 {} {0.399419682727 0.457089769958 0.576634802804} H6 21 1
1 {} {0.487203998018 0.567262877819 0.410668913662} H7 22 1
1 {} {0.453994166258 0.509020239719 0.350465107026} H8 23 1
1 {} {0.45638655547 0.505438473582 0.468874679024} H9 24 1
1 {} {0.433183538624 0.670960307084 0.523081370036} H10 25 1
1 {} {0.435004931065 0.656884104215 0.301130624695} H11 26 1
1 {} {0.221044901803 0.551352032818 0.633587383079} H12 27 1
1 {} {0.201312834623 0.532270772664 0.477889691981} H13 28 1
1 {} {0.158268723641 0.350967354239 0.687059459475} H14 29 1
1 {} {0.194187977907 0.447015086476 0.760803675225} H15 30 1
1 {} {0.268690960497 0.335288651268 0.547983779182} H16 31 1
1 {} {0.189647463818 0.303578291985 0.543392353198} H17 32 1
1 {} {0.250414561544 0.393334393732 0.38154589675} H18 33 1
1 {} {0.195508048916 0.380024249086 0.375497697185} H19 34 1
1 {} {0.123445773856 0.51857676361 0.695487541992} H20 35 1
1 {} {0.100955570803 0.465022506128 0.62195838453} H21 36 1
6 {} {0.590859040184 0.32761291555 0.309981496022} C4 37 1
14 {} {0.586080326437 0.361065721366 0.4269651795} Si6 38 1
14 {} {0.574917622313 0.238561005916 0.292025561993} Si7 39 1
8 {} {0.614705922256 0.312048861623 0.495027093133} O5 40 1
8 {} {0.608736382837 0.436120826123 0.431971542413} O6 41 1
6 {} {0.526831806166 0.369872029316 0.463588585076} C5 42 1
6 {} {0.514023664263 0.227866344806 0.268428338742} C6 43 1
8 {} {0.590158938448 0.199857404475 0.386303579503} O7 44 1
8 {} {0.604649326098 0.201601353761 0.212161310823} O8 45 1
14 {} {0.652447148858 0.48098343095 0.460650096462} Si8 46 1
7 {} {0.636957209509 0.562052061566 0.487657042177} N4 47 1
14 {} {0.643434933825 0.589747169348 0.598056151851} Si9 48 1
14 {} {0.612975995413 0.615756808945 0.408788306292} Si10 49 1
7 {} {0.624152380346 0.596504136947 0.298876210944} N5 50 1
7 {} {0.696199112363 0.609548089735 0.634388944432} N6 51 1
1 {} {0.571438792289 0.359362780439 0.264018537538} H22 52 1
1 {} {0.626188723833 0.332724252067 0.290396432484} H23 53 1
1 {} {0.613164551639 0.264921010216 0.477474222312} H24 54 1
1 {} {0.507705262197 0.402840212269 0.419014558058} H25 55 1
1 {} {0.525599110841 0.391327398349 0.531117788129} H26 56 1
1 {} {0.510036323426 0.320966716211 0.465930348349} H27 57 1
1 {} {0.504695006849 0.17475545215 0.263802196037} H28 58 1
1 {} {0.504748585879 0.252035818126 0.205085102031} H29 59 1
1 {} {0.493599004015 0.250752512959 0.321179702346} H30 60 1
1 {} {0.592901724033 0.151518607162 0.384059071478} H31 61 1
1 {} {0.591420240111 0.197503814551 0.153450320475} H32 62 1
1 {} {0.674477621396 0.452234351021 0.541305924505} H33 63 1
1 {} {0.684150730531 0.48061571553 0.38398664069} H34 64 1
1 {} {0.615915476346 0.651838848064 0.604705185918} H35 65 1
1 {} {0.62706799995 0.536767560293 0.659769653545} H36 66 1
1 {} {0.563265165795 0.614946076513 0.416310018904} H37 67 1
1 {} {0.630033896316 0.684590494793 0.426710621615} H38 68 1
1 {} {0.607746893798 0.558004681345 0.268993571174} H39 69 1
1 {} {0.655766278671 0.600008738889 0.274734089265} H40 70 1
1 {} {0.717565716665 0.572358314676 0.652198172807} H41 71 1
1 {} {0.713166350369 0.648602743694 0.607166782505} H42 72 1
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@Columns Bond
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CellOffset2 int {{0 0 0}}
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