iterations/neb0_image06_iter23.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_image06
@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 {} {0.358446673365 0.535653741417 0.423008659535} C1 1 1
14 {} {0.339521218773 0.502420844838 0.534103011917} Si1 2 1
14 {} {0.413106877732 0.579297821229 0.418228359545} Si2 3 1
8 {} {0.342862084601 0.5626686574 0.609341894452} O1 4 1
8 {} {0.286656140303 0.480286847629 0.526085460747} O2 5 1
6 {} {0.371196979066 0.426483366419 0.5694307637} C2 6 1
6 {} {0.462093490274 0.522528404296 0.41179587747} C3 7 1
8 {} {0.415201589365 0.622477649714 0.514349782729} O3 8 1
8 {} {0.413570031056 0.629943131529 0.330082416144} O4 9 1
14 {} {0.23430612132 0.486025128218 0.556666174523} Si3 10 1
7 {} {0.214661998045 0.407356294021 0.588148408606} N1 11 1
14 {} {0.178658675897 0.403053103319 0.680056684821} Si4 12 1
14 {} {0.230245775819 0.337348589859 0.524144540461} Si5 13 1
7 {} {0.23147978085 0.349572714299 0.410494466643} N2 14 1
7 {} {0.131119147611 0.4513241757 0.67291479721} N3 15 1
1 {} {0.358219049744 0.495180207314 0.372996136282} H1 16 1
1 {} {0.333395060477 0.572545742244 0.400932040652} H2 17 1
1 {} {0.3665967886 0.594871629848 0.59621756681} H3 18 1
1 {} {0.367860199938 0.38547331071 0.520969431242} H4 19 1
1 {} {0.358537496924 0.408416482587 0.633943488312} H5 20 1
1 {} {0.406904374232 0.437466617196 0.577702724044} H6 21 1
1 {} {0.494391478856 0.548650314228 0.411882356457} H7 22 1
1 {} {0.460510872564 0.49103789488 0.351729342338} H8 23 1
1 {} {0.461973937043 0.489322565501 0.469999387259} H9 24 1
1 {} {0.440683069116 0.651481613376 0.524150205843} H10 25 1
1 {} {0.442410071049 0.637506245714 0.302486659879} H11 26 1
1 {} {0.228569109801 0.531739760845 0.634618956986} H12 27 1
1 {} {0.208834799134 0.512662456086 0.478927722639} H13 28 1
1 {} {0.165804192786 0.331351472455 0.688214734841} H14 29 1
1 {} {0.201722484083 0.427461515144 0.761911330718} H15 30 1
1 {} {0.276178923046 0.315688471531 0.549044620469} H16 31 1
1 {} {0.197114965416 0.283959262517 0.544513296582} H17 32 1
1 {} {0.257885505225 0.373718241009 0.382665724174} H18 33 1
1 {} {0.202994030047 0.360431347017 0.376603468931} H19 34 1
1 {} {0.130954102761 0.498951745561 0.696547465784} H20 35 1
1 {} {0.108476017642 0.445393510558 0.623075898088} H21 36 1
6 {} {0.583468030652 0.347154651527 0.308819567144} C4 37 1
14 {} {0.579392532227 0.379839010455 0.426254453937} Si6 38 1
14 {} {0.567410070681 0.258121949922 0.290869776546} Si7 39 1
8 {} {0.608280292938 0.33120744682 0.494149407177} O5 40 1
8 {} {0.601146192271 0.455616914272 0.430863087288} O6 41 1
6 {} {0.520423011531 0.38654243555 0.463574096323} C5 42 1
6 {} {0.506520005957 0.247497406947 0.267294673972} C6 43 1
8 {} {0.582507515439 0.219446148174 0.385208145196} O7 44 1
8 {} {0.59716061506 0.221297796633 0.210966236232} O8 45 1
14 {} {0.644903428944 0.500477558796 0.45960884139} Si8 46 1
7 {} {0.629355989256 0.581567227816 0.486592963314} N4 47 1
14 {} {0.635982067025 0.609392207865 0.596999400175} Si9 48 1
14 {} {0.605469543321 0.635323133871 0.407688983977} Si10 49 1
7 {} {0.616695123485 0.615763602464 0.298130824595} N5 50 1
7 {} {0.688730807513 0.629304426579 0.633660072826} N6 51 1
1 {} {0.563972731248 0.378998629457 0.263046302376} H22 52 1
1 {} {0.618741157304 0.352326535087 0.289107729552} H23 53 1
1 {} {0.605831892965 0.284168470041 0.476534056937} H24 54 1
1 {} {0.502250651066 0.41851444539 0.416723158879} H25 55 1
1 {} {0.518451078575 0.41008772064 0.529873600306} H26 56 1
1 {} {0.503066208938 0.338070142674 0.465934923888} H27 57 1
1 {} {0.497242118454 0.194360532663 0.262739805854} H28 58 1
1 {} {0.497198770534 0.271611482904 0.203944373334} H29 59 1
1 {} {0.486136401422 0.270306438987 0.320165455011} H30 60 1
1 {} {0.585457521206 0.171129940347 0.382914527483} H31 61 1
1 {} {0.583911228791 0.217097093221 0.152273896039} H32 62 1
1 {} {0.666978122719 0.471838493125 0.54024788947} H33 63 1
1 {} {0.676620209004 0.500215045704 0.382916121752} H34 64 1
1 {} {0.608410634686 0.671347684906 0.603364584898} H35 65 1
1 {} {0.619570697711 0.556353151951 0.658347911053} H36 66 1
1 {} {0.555693448938 0.634615729619 0.41510948877} H37 67 1
1 {} {0.622487150224 0.704231156937 0.425433808359} H38 68 1
1 {} {0.600204934058 0.57766597449 0.267782159827} H39 69 1
1 {} {0.648169518464 0.619631945235 0.273708114446} H40 70 1
1 {} {0.710110893469 0.591940199572 0.651115233987} H41 71 1
1 {} {0.70573827227 0.668312684386 0.606138771552} H42 72 1
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