iterations/neb0_image08_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_image08
@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 {} {0.362318885305 0.525590255399 0.423597190806} C1 1 1
14 {} {0.343307770743 0.492538635932 0.534591318736} Si1 2 1
14 {} {0.4161751317 0.570513663781 0.418605095258} Si2 3 1
8 {} {0.346639854254 0.552745474717 0.609827073884} O1 4 1
8 {} {0.290403853795 0.470411541229 0.526656905473} O2 5 1
6 {} {0.37499919037 0.416584307668 0.569985138894} C2 6 1
6 {} {0.464348548003 0.515689732947 0.41143829307} C3 7 1
8 {} {0.419140742978 0.612214265081 0.514973922698} O3 8 1
8 {} {0.417413670788 0.61976577442 0.330369698836} O4 9 1
14 {} {0.238088251985 0.476109306789 0.557251710578} Si3 10 1
7 {} {0.218476220712 0.397416914003 0.58871349369} N1 11 1
14 {} {0.182423603865 0.393145149046 0.680565374952} Si4 12 1
14 {} {0.234067945845 0.327390670256 0.524668558028} Si5 13 1
7 {} {0.235289875056 0.339714350713 0.411067263568} N2 14 1
7 {} {0.13488620924 0.441408755982 0.673419521854} N3 15 1
1 {} {0.361964354889 0.485158189442 0.37349700012} H1 16 1
1 {} {0.337416442805 0.562610302347 0.401553288681} H2 17 1
1 {} {0.370387330751 0.584965789033 0.596780146684} H3 18 1
1 {} {0.371660102045 0.375559425015 0.521519161886} H4 19 1
1 {} {0.362339072538 0.398497449535 0.634491078688} H5 20 1
1 {} {0.410719806664 0.427536370224 0.578306536106} H6 21 1
1 {} {0.49776192292 0.538053937774 0.412734507005} H7 22 1
1 {} {0.463865207548 0.482435091988 0.35326076015} H8 23 1
1 {} {0.464142134752 0.483197164049 0.469539731888} H9 24 1
1 {} {0.444460433741 0.641445402026 0.524625669722} H10 25 1
1 {} {0.446258160142 0.627485558693 0.303038888781} H11 26 1
1 {} {0.232342542002 0.521815986841 0.635230689711} H12 27 1
1 {} {0.212609168802 0.502731666103 0.479524872626} H13 28 1
1 {} {0.169563509304 0.321423373436 0.688703928695} H14 29 1
1 {} {0.205479907335 0.417474288752 0.762443314313} H15 30 1
1 {} {0.279984016188 0.305751104411 0.549630696024} H16 31 1
1 {} {0.200931232113 0.274035091731 0.545044532549} H17 32 1
1 {} {0.261706864525 0.363813877037 0.383206472723} H18 33 1
1 {} {0.206805341525 0.350483845873 0.377156974134} H19 34 1
1 {} {0.134732729501 0.489019719173 0.697125411001} H20 35 1
1 {} {0.1122450985 0.435483286019 0.623594920775} H21 36 1
6 {} {0.579581469811 0.357160525754 0.30830029004} C4 37 1
14 {} {0.575845734304 0.389407538767 0.42579885367} Si6 38 1
14 {} {0.56363466112 0.268069035449 0.290444144144} Si7 39 1
8 {} {0.60440586526 0.341227128818 0.493613450653} O5 40 1
8 {} {0.597151156254 0.465586927247 0.430191714284} O6 41 1
6 {} {0.518522472249 0.393544043955 0.464635275925} C5 42 1
6 {} {0.502720379582 0.257450355286 0.266786055526} C6 43 1
8 {} {0.578921761761 0.229382603966 0.384659303658} O7 44 1
8 {} {0.593312858437 0.231153561968 0.210505393533} O8 45 1
14 {} {0.641127660174 0.510372195838 0.458985417909} Si8 46 1
7 {} {0.625564219805 0.591478595124 0.485989141462} N4 47 1
14 {} {0.632293383544 0.619397017932 0.596467994046} Si9 48 1
14 {} {0.601734706996 0.64529482175 0.407369711908} Si10 49 1
7 {} {0.612827431354 0.626017133891 0.297375385236} N5 50 1
7 {} {0.684968057815 0.639125505319 0.632825548028} N6 51 1
1 {} {0.560148633022 0.38891052118 0.26227249521} H22 52 1
1 {} {0.614892411388 0.362299310222 0.288684983577} H23 53 1
1 {} {0.601933250369 0.294345486907 0.475950691789} H24 54 1
1 {} {0.501122439021 0.423603324873 0.416736495325} H25 55 1
1 {} {0.514816813323 0.419772925627 0.528202604114} H26 56 1
1 {} {0.499017591367 0.347698620606 0.465206731911} H27 57 1
1 {} {0.493387754387 0.20434304556 0.262167526893} H28 58 1
1 {} {0.49345273901 0.281572231457 0.203396280967} H29 59 1
1 {} {0.482310019514 0.280284627645 0.31959485331} H30 60 1
1 {} {0.581602927847 0.181035347235 0.382434904345} H31 61 1
1 {} {0.580121287848 0.227035476249 0.151786427203} H32 62 1
1 {} {0.663189673292 0.481778323037 0.539721694376} H33 63 1
1 {} {0.672866902151 0.510181774725 0.382332484007} H34 64 1
1 {} {0.604587020799 0.681349457583 0.602979749093} H35 65 1
1 {} {0.615754507579 0.566322955392 0.657986464808} H36 66 1
1 {} {0.551924613263 0.644413045456 0.414572738606} H37 67 1
1 {} {0.618693933972 0.714187838277 0.425024487875} H38 68 1
1 {} {0.596483892955 0.587505595994 0.267212574067} H39 69 1
1 {} {0.644478955675 0.629568530726 0.273042285354} H40 70 1
1 {} {0.706242608127 0.60192926025 0.650526804421} H41 71 1
1 {} {0.701837043194 0.678105898169 0.605566185842} H42 72 1
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@Columns Bond
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