./iterations/neb0_image07_iter21.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#MD System 2.0
@Title neb0_image07
@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 {} {0.369509783457 0.57606745291 0.411826740093} C1 1 1
14 {} {0.346395873654 0.549321407155 0.522118325053} Si1 2 1
14 {} {0.430769887818 0.585788662742 0.407473780917} Si2 3 1
8 {} {0.359553402705 0.606037585557 0.59849241048} O1 4 1
8 {} {0.291537393809 0.547648716092 0.515282386794} O2 5 1
6 {} {0.365260639134 0.464117963336 0.557087107158} C2 6 1
6 {} {0.459396098889 0.502675542349 0.393077312286} C3 7 1
8 {} {0.444023312302 0.621692531096 0.505432070741} O3 8 1
8 {} {0.44323150393 0.638527146208 0.325508246305} O4 9 1
14 {} {0.241020994049 0.552231768142 0.556573252215} Si3 10 1
7 {} {0.221338533052 0.474026799565 0.590769685558} N1 11 1
14 {} {0.198884685337 0.465677872765 0.698246124146} Si4 12 1
14 {} {0.2218692272 0.406304083167 0.515643788715} Si5 13 1
7 {} {0.215797139903 0.427615731813 0.40527395854} N2 14 1
7 {} {0.148419018359 0.504685412693 0.718405332056} N3 15 1
1 {} {0.359741937811 0.540224893184 0.359471008554} H1 16 1
1 {} {0.354125461595 0.624309089269 0.394712327969} H2 17 1
1 {} {0.389369798117 0.62440431785 0.588614726317} H3 18 1
1 {} {0.356628472305 0.42546756023 0.507695680021} H4 19 1
1 {} {0.349555002035 0.450244191414 0.620784876452} H5 20 1
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1 {} {0.495126747776 0.511610097456 0.390058953641} H7 22 1
1 {} {0.450691680178 0.479183558496 0.328219595708} H8 23 1
1 {} {0.453639207968 0.467398116054 0.448784140347} H9 24 1
1 {} {0.474826864453 0.635165961536 0.513018837517} H10 25 1
1 {} {0.474475657447 0.638644614476 0.309249547133} H11 26 1
1 {} {0.239270788324 0.596301379427 0.636883341698} H12 27 1
1 {} {0.212078785542 0.580217426756 0.484996791546} H13 28 1
1 {} {0.19218067623 0.392621887208 0.712517532419} H14 29 1
1 {} {0.230418978927 0.494917997563 0.764242907431} H15 30 1
1 {} {0.265144050245 0.369759107168 0.521514974843} H16 31 1
1 {} {0.184272260218 0.361720795905 0.542253818915} H17 32 1
1 {} {0.242794153642 0.442174321171 0.369201849938} H18 33 1
1 {} {0.187765897322 0.450974898762 0.383058019975} H19 34 1
1 {} {0.147654216339 0.554304209868 0.733366274292} H20 35 1
1 {} {0.12037626895 0.49094166547 0.684800838426} H21 36 1
6 {} {0.622642425139 0.617171987881 0.350941415754} C4 37 1
14 {} {0.580270270653 0.554858828696 0.388725117143} Si6 38 1
14 {} {0.615813708439 0.705245331553 0.387940012243} Si7 39 1
8 {} {0.532457174424 0.597364667484 0.38346245431} O5 40 1
8 {} {0.578964202561 0.490291823902 0.321528362874} O6 41 1
6 {} {0.589395957477 0.52213452662 0.503905753822} C5 42 1
6 {} {0.63362094546 0.72225428037 0.505097291856} C6 43 1
8 {} {0.560857526278 0.720718599315 0.376417549021} O7 44 1
8 {} {0.643257110116 0.754605444709 0.318013760805} O8 45 1
14 {} {0.572393604228 0.429346103515 0.248826765026} Si8 46 1
7 {} {0.585017959103 0.351359155841 0.29175342074} N4 47 1
14 {} {0.54117389349 0.294872841062 0.315079302722} Si9 48 1
14 {} {0.639376545738 0.325898549428 0.316969573879} Si10 49 1
7 {} {0.680561445918 0.372179015064 0.265744511359} N5 50 1
7 {} {0.517453769474 0.251944441448 0.228348097019} N6 51 1
1 {} {0.655894347313 0.598815206248 0.369643445719} H22 52 1
1 {} {0.620567922617 0.617455003717 0.27746300176} H23 53 1
1 {} {0.535172756029 0.645942832204 0.379246430405} H24 54 1
1 {} {0.621397329424 0.495364269389 0.507145987861} H25 55 1
1 {} {0.562929140785 0.486934663731 0.523500115446} H26 56 1
1 {} {0.590023328591 0.562857104069 0.55326308464} H27 57 1
1 {} {0.628378720613 0.775042342271 0.523250969072} H28 58 1
1 {} {0.669217274987 0.710831700365 0.514403646096} H29 59 1
1 {} {0.614665387681 0.691685983606 0.552860557429} H30 60 1
1 {} {0.550134133783 0.766389578451 0.373331124264} H31 61 1
1 {} {0.661151921903 0.790321192254 0.342998205734} H32 62 1
1 {} {0.524735309956 0.427467668817 0.22001695978} H33 63 1
1 {} {0.601625945931 0.445462512034 0.171328132171} H34 64 1
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1 {} {0.504428358217 0.333065684661 0.358553646547} H36 66 1
1 {} {0.648769356512 0.332037273109 0.414441587502} H37 67 1
1 {} {0.643301485601 0.254487340268 0.288844936486} H38 68 1
1 {} {0.69381612035 0.412920227662 0.296179507328} H39 69 1
1 {} {0.683497974051 0.375081186727 0.198465986934} H40 70 1
1 {} {0.495193984994 0.275029676971 0.187401000064} H41 71 1
1 {} {0.534798915082 0.216408272679 0.194402099895} H42 72 1
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