iterations/neb0_image04_iter3.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
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@data
6 {} {0.354807558765 0.545456793881 0.422426493413} C1 1 1
14 {} {0.335705479557 0.512424686156 0.533478951674} Si1 2 1
14 {} {0.410005828095 0.587581432315 0.418260123738} Si2 3 1
8 {} {0.339003886562 0.572704838202 0.608739658892} O1 4 1
8 {} {0.282870376042 0.490453977983 0.525534975966} O2 5 1
6 {} {0.367396447371 0.436479915798 0.568883810331} C2 6 1
6 {} {0.45906632627 0.530032932997 0.411977070762} C3 7 1
8 {} {0.4116382975 0.631976209463 0.513325175147} O3 8 1
8 {} {0.410350566923 0.638478193613 0.330448316485} O4 9 1
14 {} {0.230478723383 0.496020512238 0.5561737722} Si3 10 1
7 {} {0.210857716802 0.417355588927 0.587587982724} N1 11 1
14 {} {0.174818727852 0.413017836945 0.679414619239} Si4 12 1
14 {} {0.226442733902 0.347341854765 0.523628220109} Si5 13 1
7 {} {0.227677514805 0.359680641633 0.410034818732} N2 14 1
7 {} {0.12730892431 0.461322746477 0.672269306179} N3 15 1
1 {} {0.354340935316 0.505014425567 0.372393662503} H1 16 1
1 {} {0.329860434547 0.582610040013 0.400429744599} H2 17 1
1 {} {0.362780888045 0.604854516237 0.595692463307} H3 18 1
1 {} {0.364064284329 0.395479705344 0.520380903236} H4 19 1
1 {} {0.354712907166 0.4184210044 0.633379555345} H5 20 1
1 {} {0.403101455798 0.447454757358 0.57716928443} H6 21 1
1 {} {0.490877411645 0.557619418224 0.411203388017} H7 22 1
1 {} {0.457661374184 0.49938743634 0.350990405517} H8 23 1
1 {} {0.46004197597 0.495870408509 0.469365197072} H9 24 1
1 {} {0.436882310174 0.66129635713 0.52362077901} H10 25 1
1 {} {0.438696052799 0.647269473943 0.301683786519} H11 26 1
1 {} {0.224718175815 0.541720568333 0.634162781075} H12 27 1
1 {} {0.204981402907 0.522622100866 0.478446262112} H13 28 1
1 {} {0.161929582386 0.341294411215 0.687572195514} H14 29 1
1 {} {0.197854640064 0.437339688814 0.761339338189} H15 30 1
1 {} {0.272384997062 0.325646373273 0.548554289695} H16 31 1
1 {} {0.193324338087 0.293921027041 0.543930325423} H17 32 1
1 {} {0.254106969199 0.383707251322 0.382096963022} H18 33 1
1 {} {0.199202202193 0.370373034421 0.376034764812} H19 34 1
1 {} {0.127115733236 0.508917738689 0.696029308088} H20 35 1
1 {} {0.104637641024 0.455393018689 0.62248661803} H21 36 1
6 {} {0.587179674797 0.337232275918 0.309440162038} C4 37 1
14 {} {0.582375326514 0.37070484895 0.426452384541} Si6 38 1
14 {} {0.571221690005 0.248122729499 0.291531546481} Si7 39 1
8 {} {0.611031869647 0.321711453679 0.494441434697} O5 40 1
8 {} {0.605053492061 0.445864836585 0.431426297111} O6 41 1
6 {} {0.523165823246 0.379433482082 0.462999169885} C5 42 1
6 {} {0.51032622229 0.237534742639 0.267897046086} C6 43 1
8 {} {0.586500898084 0.209492654894 0.385795265958} O7 44 1
8 {} {0.600929861914 0.21115290892 0.211651772042} O8 45 1
14 {} {0.648786471244 0.490617839186 0.460167391561} Si8 46 1
7 {} {0.633204087511 0.571739350524 0.486802357634} N4 47 1
14 {} {0.63975071686 0.599423566676 0.59771757105} Si9 48 1
14 {} {0.609346392505 0.625415743043 0.408253425415} Si10 49 1
7 {} {0.620429817526 0.606276203762 0.297989911274} N5 50 1
7 {} {0.692454077092 0.619090155146 0.633637557367} N6 51 1
1 {} {0.567753943642 0.368982447518 0.263487169332} H22 52 1
1 {} {0.622500259418 0.342357040621 0.289848876219} H23 53 1
1 {} {0.609471359398 0.274575886875 0.476960477675} H24 54 1
1 {} {0.504077959625 0.412357268487 0.418540759535} H25 55 1
1 {} {0.521924459179 0.400957837743 0.530571110809} H26 56 1
1 {} {0.506359745487 0.330559470193 0.465438250852} H27 57 1
1 {} {0.500984338903 0.184413317992 0.26324058669} H28 58 1
1 {} {0.50108435634 0.261695679363 0.20452437665} H29 59 1
1 {} {0.489898513779 0.260439486544 0.320624772049} H30 60 1
1 {} {0.589167807048 0.161147319345 0.383553057595} H31 61 1
1 {} {0.58772867611 0.207120346436 0.152912858497} H32 62 1
1 {} {0.670774975159 0.461859034911 0.54072044454} H33 63 1
1 {} {0.680495885286 0.490248029914 0.383439890868} H34 64 1
1 {} {0.612229264375 0.661546277644 0.60424530209} H35 65 1
1 {} {0.623378811764 0.546363741546 0.659454200145} H36 66 1
1 {} {0.55966201654 0.624498611567 0.415823247703} H37 67 1
1 {} {0.626323610912 0.694174401568 0.426318340466} H38 68 1
1 {} {0.604099056051 0.567591110642 0.268529042406} H39 69 1
1 {} {0.652086874501 0.60967348647 0.274255510026} H40 70 1
1 {} {0.713890966621 0.581991251662 0.65165617142} H41 71 1
1 {} {0.709477846356 0.658220573742 0.606593253299} H42 72 1
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