iterations/neb0_image01_iter21.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_image01
@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 {} {0.349255237524 0.559838933855 0.421632258966} C1 1 1
14 {} {0.330161730559 0.526798048077 0.532675572279} Si1 2 1
14 {} {0.404471669373 0.60202399288 0.417361152512} Si2 3 1
8 {} {0.333485295796 0.58708068893 0.607914940359} O1 4 1
8 {} {0.277261361672 0.5049678931 0.524675884747} O2 5 1
6 {} {0.361862681324 0.450884885102 0.568100334068} C2 6 1
6 {} {0.453589175586 0.544429288839 0.411156588035} C3 7 1
8 {} {0.406149889308 0.646260695167 0.512554979528} O3 8 1
8 {} {0.404803545802 0.653193072736 0.329809752315} O4 9 1
14 {} {0.224885020435 0.510458484215 0.555320335855} Si3 10 1
7 {} {0.205323168221 0.431723227777 0.586792922261} N1 11 1
14 {} {0.169304126601 0.427488371493 0.678677740698} Si4 12 1
14 {} {0.220927827821 0.361754248429 0.522752820703} Si5 13 1
7 {} {0.222126155811 0.37435798411 0.409214868366} N2 14 1
7 {} {0.121797119982 0.475843166378 0.671546775276} N3 15 1
1 {} {0.348828509671 0.519410794685 0.371570548127} H1 16 1
1 {} {0.324283285615 0.596966532961 0.399632257374} H2 17 1
1 {} {0.357248676551 0.619265424869 0.594848032614} H3 18 1
1 {} {0.358543057893 0.40986921769 0.519619079694} H4 19 1
1 {} {0.349214478702 0.432820365767 0.632624989774} H5 20 1
1 {} {0.397570676237 0.461897876318 0.576359566852} H6 21 1
1 {} {0.485365591549 0.572044198288 0.410415190826} H7 22 1
1 {} {0.452214191374 0.513807491734 0.35023712568} H8 23 1
1 {} {0.454544020364 0.510245953805 0.468588882041} H9 24 1
1 {} {0.431300240513 0.675784091343 0.522787188657} H10 25 1
1 {} {0.433147175978 0.661670760481 0.300801220584} H11 26 1
1 {} {0.219203130524 0.556152913706 0.633320118267} H12 27 1
1 {} {0.199451320655 0.537087759314 0.477566745057} H13 28 1
1 {} {0.156444294009 0.355788528933 0.686842125065} H14 29 1
1 {} {0.192373342489 0.451850214777 0.760547345643} H15 30 1
1 {} {0.266861848032 0.340068507783 0.547658939795} H16 31 1
1 {} {0.187796060401 0.308347152086 0.543112173319} H17 32 1
1 {} {0.248611426 0.398192661557 0.381204858588} H18 33 1
1 {} {0.193647417502 0.384880681779 0.375177414937} H19 34 1
1 {} {0.12162080838 0.523473258085 0.695212175575} H20 35 1
1 {} {0.0991479311562 0.469844893106 0.621759588159} H21 36 1
6 {} {0.592707548446 0.322793830141 0.310233552369} C4 37 1
14 {} {0.587906312564 0.356333421307 0.427216252057} Si6 38 1
14 {} {0.576742808717 0.233703270832 0.29234257961} Si7 39 1
8 {} {0.616523632851 0.307260680604 0.495264133596} O5 40 1
8 {} {0.610572021596 0.43140482808 0.432218098963} O6 41 1
6 {} {0.528654195137 0.365105379545 0.463806486293} C5 42 1
6 {} {0.515846494232 0.223056809475 0.268762855781} C6 43 1
8 {} {0.592087563472 0.195077419146 0.386575341686} O7 44 1
8 {} {0.606445964288 0.196667783665 0.212479682072} O8 45 1
14 {} {0.654316817675 0.47618901029 0.46090883926} Si8 46 1
7 {} {0.638802786431 0.557269435303 0.487950764479} N4 47 1
14 {} {0.645204212809 0.58488656467 0.598366984051} Si9 48 1
14 {} {0.61484722731 0.610893990555 0.408885098727} Si10 49 1
7 {} {0.62600997074 0.591459856742 0.299483978075} N5 50 1
7 {} {0.698109950181 0.604754284184 0.634875144042} N6 51 1
1 {} {0.573282533669 0.354552272451 0.264279795515} H22 52 1
1 {} {0.628033436538 0.327901132212 0.290640836233} H23 53 1
1 {} {0.615008152849 0.26014901547 0.477723324688} H24 54 1
1 {} {0.509508518509 0.398105447284 0.419276377403} H25 55 1
1 {} {0.527418277661 0.386507638807 0.531344044638} H26 56 1
1 {} {0.511861765415 0.316196401253 0.466119368099} H27 57 1
1 {} {0.506559217663 0.169920710104 0.264119826165} H28 58 1
1 {} {0.506564055784 0.247196485477 0.205388918671} H29 59 1
1 {} {0.495424246097 0.245922394348 0.32153546108} H30 60 1
1 {} {0.594796651245 0.146744621991 0.384295115323} H31 61 1
1 {} {0.593281701369 0.192716227816 0.153728633362} H32 62 1
1 {} {0.676320452652 0.447450423918 0.541495471834} H33 63 1
1 {} {0.685998526632 0.4758039257 0.384170014566} H34 64 1
1 {} {0.617772231791 0.646929308225 0.604845923921} H35 65 1
1 {} {0.628918955393 0.531921534439 0.659850789394} H36 66 1
1 {} {0.565023428044 0.61018287594 0.416597026537} H37 67 1
1 {} {0.631883601228 0.679724173372 0.426849482957} H38 68 1
1 {} {0.609532816284 0.553337107254 0.269253549053} H39 69 1
1 {} {0.657548212114 0.595163639214 0.275087290311} H40 70 1
1 {} {0.719463979935 0.56746249258 0.652514823176} H41 71 1
1 {} {0.715032206503 0.643809641969 0.607527935871} H42 72 1
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