iterations/neb0_image01_iter18.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
@end
@data
6 {} {0.349257153113 0.559856349706 0.421634039476} C1 1 1
14 {} {0.330182006131 0.526824761565 0.532678598391} Si1 2 1
14 {} {0.404474553103 0.602025055603 0.417374980948} Si2 3 1
8 {} {0.333474899184 0.587092687484 0.607920654029} O1 4 1
8 {} {0.277256467447 0.504953185422 0.524697253516} O2 5 1
6 {} {0.361864677863 0.450898573869 0.568094542601} C2 6 1
6 {} {0.453586717138 0.544427671441 0.411161291383} C3 7 1
8 {} {0.406136420647 0.646299727704 0.512537567639} O3 8 1
8 {} {0.404801679493 0.653118829236 0.329772944007} O4 9 1
14 {} {0.22491294547 0.510471859775 0.555326901024} Si3 10 1
7 {} {0.205326077588 0.431741872803 0.586790419897} N1 11 1
14 {} {0.169300566683 0.427479844372 0.678667142606} Si4 12 1
14 {} {0.220931738869 0.361758157472 0.5227708195} Si5 13 1
7 {} {0.222127320826 0.374307450369 0.409218021471} N2 14 1
7 {} {0.121788494732 0.475823663322 0.671511945049} N3 15 1
1 {} {0.348825929628 0.519427634964 0.371576211157} H1 16 1
1 {} {0.32429799632 0.596994507122 0.399630520785} H2 17 1
1 {} {0.357257193856 0.619287743283 0.594857140752} H3 18 1
1 {} {0.358542164938 0.409887853457 0.519606317561} H4 19 1
1 {} {0.349207326066 0.432835929959 0.632610672758} H5 20 1
1 {} {0.397573421823 0.461900617683 0.576362230983} H6 21 1
1 {} {0.485365239834 0.572049406047 0.410405761867} H7 22 1
1 {} {0.45219733279 0.513814590436 0.350226962749} H8 23 1
1 {} {0.454544882983 0.510243935507 0.468593182031} H9 24 1
1 {} {0.431321019258 0.675779228507 0.522800267094} H10 25 1
1 {} {0.433161626166 0.661685288502 0.300814473788} H11 26 1
1 {} {0.219201399607 0.556158452103 0.63333183228} H12 27 1
1 {} {0.199454391429 0.537083298744 0.477589738617} H13 28 1
1 {} {0.156433218445 0.355778256099 0.686818418228} H14 29 1
1 {} {0.192360630485 0.451832525519 0.760541934594} H15 30 1
1 {} {0.266859632564 0.340078948194 0.547686702967} H16 31 1
1 {} {0.187797108218 0.308356644969 0.543117369026} H17 32 1
1 {} {0.248607389833 0.398184817258 0.381227948971} H18 33 1
1 {} {0.193657437061 0.384862203905 0.375196493278} H19 34 1
1 {} {0.121612183381 0.523451952627 0.695221432248} H20 35 1
1 {} {0.0991407243039 0.469844211689 0.621742650265} H21 36 1
6 {} {0.592704767133 0.322782285708 0.310237861192} C4 37 1
14 {} {0.587912031468 0.35633891282 0.427210975019} Si6 38 1
14 {} {0.576740469612 0.233700815175 0.292341380094} Si7 39 1
8 {} {0.616531921662 0.307246735552 0.495263636582} O5 40 1
8 {} {0.61056612263 0.431384937599 0.432223493911} O6 41 1
6 {} {0.528658088816 0.365083513661 0.463824820466} C5 42 1
6 {} {0.515845656855 0.22306069926 0.268743510147} C6 43 1
8 {} {0.592072327708 0.195063905723 0.386583769824} O7 44 1
8 {} {0.606449220826 0.196667396278 0.212459964225} O8 45 1
14 {} {0.654313080205 0.476202565006 0.460906190049} Si8 46 1
7 {} {0.638803917798 0.557269159442 0.487962949801} N4 47 1
14 {} {0.645156776354 0.584868584562 0.598324807979} Si9 48 1
14 {} {0.614863163725 0.610896455669 0.408788220735} Si10 49 1
7 {} {0.625944381182 0.59160232321 0.299429196112} N5 50 1
7 {} {0.698160978797 0.604749022612 0.634755910809} N6 51 1
1 {} {0.573281489502 0.354544864973 0.26428472345} H22 52 1
1 {} {0.628031217781 0.327901401788 0.290644506668} H23 53 1
1 {} {0.615004943109 0.260147008571 0.477737876824} H24 54 1
1 {} {0.509516809051 0.398079992017 0.419279155403} H25 55 1
1 {} {0.527426447127 0.386506360788 0.531352677031} H26 56 1
1 {} {0.511866085819 0.316175208302 0.466152487623} H27 57 1
1 {} {0.506544906032 0.16993283172 0.264097276155} H28 58 1
1 {} {0.506577465769 0.247209749147 0.205370292969} H29 59 1
1 {} {0.495424201463 0.245941319315 0.321503796548} H30 60 1
1 {} {0.594765959368 0.146732218367 0.384313388714} H31 61 1
1 {} {0.593276542026 0.192702279052 0.153737356535} H32 62 1
1 {} {0.676316040427 0.447436367862 0.541511352305} H33 63 1
1 {} {0.686005133218 0.475798288598 0.384196602612} H34 64 1
1 {} {0.617772523989 0.646969521083 0.604908519536} H35 65 1
1 {} {0.628920528698 0.53193116002 0.659958351715} H36 66 1
1 {} {0.565061483123 0.610144072234 0.416609665292} H37 67 1
1 {} {0.631876660996 0.679730674847 0.426934611397} H38 68 1
1 {} {0.609560863602 0.553268067147 0.269269183355} H39 69 1
1 {} {0.657604107168 0.59517727091 0.27504332813} H40 70 1
1 {} {0.719433864367 0.567502896285 0.652492283179} H41 71 1
1 {} {0.715001819553 0.643759700428 0.607516791969} H42 72 1
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