iterations/neb0_image01_iter16.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 {} {0.349253057721 0.559864323738 0.421637247777} C1 1 1
14 {} {0.330179535687 0.526835735193 0.532674965907} Si1 2 1
14 {} {0.404476221135 0.602021922951 0.4173764202} Si2 3 1
8 {} {0.333485812199 0.587131387492 0.607918698278} O1 4 1
8 {} {0.27727991478 0.504945924166 0.524706573688} O2 5 1
6 {} {0.361867153485 0.450908207242 0.568087080544} C2 6 1
6 {} {0.453580693727 0.544427878266 0.411171531067} C3 7 1
8 {} {0.406137694024 0.646346534939 0.512527632015} O3 8 1
8 {} {0.4048173426 0.653066721671 0.329713908459} O4 9 1
14 {} {0.224915069086 0.510486250305 0.555347173945} Si3 10 1
7 {} {0.205330301043 0.431749950393 0.586789867626} N1 11 1
14 {} {0.169297865246 0.427475293984 0.678650276203} Si4 12 1
14 {} {0.220933315744 0.361759763079 0.522780443654} Si5 13 1
7 {} {0.222142105092 0.374265697133 0.409225624375} N2 14 1
7 {} {0.121786241633 0.475820586022 0.671507223827} N3 15 1
1 {} {0.34882459702 0.519447742101 0.371587013155} H1 16 1
1 {} {0.324312893162 0.59701853564 0.399630207712} H2 17 1
1 {} {0.357248148627 0.619287598775 0.594876452001} H3 18 1
1 {} {0.358540819596 0.409906622176 0.519596001636} H4 19 1
1 {} {0.349200493375 0.432850543331 0.632597498264} H5 20 1
1 {} {0.397579644125 0.461902941334 0.576366258923} H6 21 1
1 {} {0.485368650635 0.572055399547 0.410395809117} H7 22 1
1 {} {0.452182352082 0.513821790888 0.350218952474} H8 23 1
1 {} {0.454547007235 0.510238049094 0.468599252556} H9 24 1
1 {} {0.431328855306 0.675763747236 0.52281005651} H10 25 1
1 {} {0.433157778659 0.661692841735 0.300844595503} H11 26 1
1 {} {0.219202332289 0.556162141994 0.633336384092} H12 27 1
1 {} {0.199461171419 0.537079128891 0.477613718484} H13 28 1
1 {} {0.156424775531 0.3557694072 0.686796240276} H14 29 1
1 {} {0.192348808709 0.451816727282 0.760538749065} H15 30 1
1 {} {0.266856536666 0.340089057467 0.547710896884} H16 31 1
1 {} {0.187799576969 0.308368242871 0.54312419866} H17 32 1
1 {} {0.248599395054 0.39817315322 0.381255338327} H18 33 1
1 {} {0.193658446212 0.384847232865 0.375207864552} H19 34 1
1 {} {0.121605206427 0.52342464487 0.695226356736} H20 35 1
1 {} {0.0991269563081 0.469839122935 0.621708561209} H21 36 1
6 {} {0.592702281341 0.322775475836 0.310234695562} C4 37 1
14 {} {0.58792052008 0.356323266447 0.427215959612} Si6 38 1
14 {} {0.576741294481 0.233693095276 0.292338363303} Si7 39 1
8 {} {0.616537396528 0.30726142778 0.495264221998} O5 40 1
8 {} {0.610573036201 0.431387705584 0.432232981203} O6 41 1
6 {} {0.528658914448 0.365068802536 0.463828461153} C5 42 1
6 {} {0.515843918641 0.223062618462 0.268726008929} C6 43 1
8 {} {0.592058067358 0.195058930539 0.386584438523} O7 44 1
8 {} {0.606454109651 0.196672686684 0.212473628242} O8 45 1
14 {} {0.654300944857 0.476199830655 0.460885071592} Si8 46 1
7 {} {0.638805691183 0.557260246167 0.48800253738} N4 47 1
14 {} {0.645195727184 0.584878575702 0.598302711174} Si9 48 1
14 {} {0.614849347537 0.610922056145 0.408844117965} Si10 49 1
7 {} {0.625990782279 0.591667774279 0.299160310092} N5 50 1
7 {} {0.698042641532 0.60468605509 0.634662946795} N6 51 1
1 {} {0.573281295752 0.354535318346 0.264291244376} H22 52 1
1 {} {0.628028178979 0.327900674582 0.290649303419} H23 53 1
1 {} {0.615001545942 0.2601249546 0.477743285841} H24 54 1
1 {} {0.509524816518 0.398054391635 0.419285408212} H25 55 1
1 {} {0.527433429737 0.386506392852 0.53136811475} H26 56 1
1 {} {0.511869835417 0.316154977197 0.466182861152} H27 57 1
1 {} {0.506532691042 0.169946171683 0.264077178932} H28 58 1
1 {} {0.506589357788 0.247221094631 0.205353016295} H29 59 1
1 {} {0.495424590745 0.245957528979 0.321475248508} H30 60 1
1 {} {0.594738928134 0.1467154595 0.384329757824} H31 61 1
1 {} {0.593267096681 0.192687940124 0.153722993722} H32 62 1
1 {} {0.67631276248 0.447424456994 0.541531470766} H33 63 1
1 {} {0.6860081723 0.475793487525 0.384224871112} H34 64 1
1 {} {0.617767432174 0.647004374585 0.604961849387} H35 65 1
1 {} {0.62892045229 0.531944166393 0.660036138876} H36 66 1
1 {} {0.565090401081 0.61011183629 0.416614312672} H37 67 1
1 {} {0.6318732953 0.67973952799 0.4269969421} H38 68 1
1 {} {0.609602469086 0.553255980254 0.26931972923} H39 69 1
1 {} {0.657554451142 0.59518098671 0.2750768573} H40 70 1
1 {} {0.719454195139 0.567468184108 0.652503483494} H41 71 1
1 {} {0.715025125046 0.643819009488 0.607430706418} H42 72 1
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