./iterations/neb0_image05_iter35.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.365499324819 0.566047941778 0.412817929524} C1 1 1
14 {} {0.342496260869 0.539541822937 0.523254841772} Si1 2 1
14 {} {0.427069740876 0.57622359569 0.408321750825} Si2 3 1
8 {} {0.355728583202 0.596219914882 0.599254428935} O1 4 1
8 {} {0.287393689774 0.538088691423 0.515984018229} O2 5 1
6 {} {0.361329662693 0.454343333211 0.557829096084} C2 6 1
6 {} {0.457232995909 0.495057313223 0.393497956431} C3 7 1
8 {} {0.440144766884 0.611711392945 0.506960955345} O3 8 1
8 {} {0.43947759735 0.628407103015 0.325489761947} O4 9 1
14 {} {0.237207406374 0.542495537144 0.557222463202} Si3 10 1
7 {} {0.217549265296 0.464245597423 0.591466064205} N1 11 1
14 {} {0.195112427615 0.455896252707 0.698997075711} Si4 12 1
14 {} {0.218059588438 0.396497150256 0.516361287183} Si5 13 1
7 {} {0.211949495079 0.417703671715 0.405934709923} N2 14 1
7 {} {0.144622096844 0.494884118774 0.719273190463} N3 15 1
1 {} {0.355838950196 0.53030900256 0.360165927189} H1 16 1
1 {} {0.350234358434 0.614613995867 0.395426267036} H2 17 1
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1 {} {0.352720162171 0.415694839646 0.508528371862} H4 19 1
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1 {} {0.447776563 0.470719023525 0.330525830604} H8 23 1
1 {} {0.45084380239 0.459711505969 0.448058370978} H9 24 1
1 {} {0.471192371124 0.624781792375 0.513319161783} H10 25 1
1 {} {0.471166017438 0.627216044065 0.311015593641} H11 26 1
1 {} {0.235436164238 0.58657538515 0.637572276964} H12 27 1
1 {} {0.208196157862 0.570478516158 0.485701879574} H13 28 1
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1 {} {0.22661798305 0.485153381803 0.764999614514} H15 30 1
1 {} {0.261302440234 0.35990848882 0.52224919463} H16 31 1
1 {} {0.18040171432 0.352011722346 0.543072958361} H17 32 1
1 {} {0.238960863296 0.432470121331 0.370007117144} H18 33 1
1 {} {0.183970442426 0.44123461908 0.383928721188} H19 34 1
1 {} {0.143847883871 0.544531833253 0.734122796613} H20 35 1
1 {} {0.116598217761 0.481133658631 0.685666858607} H21 36 1
6 {} {0.62587897761 0.626639000438 0.350374597826} C4 37 1
14 {} {0.582778390459 0.5645496528 0.387976256412} Si6 38 1
14 {} {0.619703949268 0.715038749752 0.387061278271} Si7 39 1
8 {} {0.533804262398 0.603904929103 0.382813348474} O5 40 1
8 {} {0.582554978066 0.50009477421 0.320685608577} O6 41 1
6 {} {0.593084435935 0.532131524256 0.502901843763} C5 42 1
6 {} {0.637555291992 0.731997397533 0.504344358305} C6 43 1
8 {} {0.564829046357 0.730159349245 0.375758287801} O7 44 1
8 {} {0.647039820074 0.764628920861 0.317011738184} O8 45 1
14 {} {0.576216491305 0.43930555698 0.247999107181} Si8 46 1
7 {} {0.588757446531 0.361259862903 0.291133352554} N4 47 1
14 {} {0.545082204679 0.304827288182 0.314362474733} Si9 48 1
14 {} {0.643277988816 0.335829069289 0.316262303022} Si10 49 1
7 {} {0.684356530691 0.381992415626 0.264966826132} N5 50 1
7 {} {0.521297649041 0.261809704755 0.227450459668} N6 51 1
1 {} {0.659374110144 0.608612368361 0.3687184454} H22 52 1
1 {} {0.624492706667 0.627324082143 0.276755558133} H23 53 1
1 {} {0.537861909427 0.652995146145 0.378746188084} H24 54 1
1 {} {0.625080287021 0.505314062771 0.506342653067} H25 55 1
1 {} {0.566742178233 0.496843322752 0.522730450527} H26 56 1
1 {} {0.593820586845 0.572665679666 0.552479167187} H27 57 1
1 {} {0.632260040767 0.784774549999 0.522451619578} H28 58 1
1 {} {0.673127533713 0.720557636961 0.513706936947} H29 59 1
1 {} {0.61852640905 0.701429173406 0.552025222924} H30 60 1
1 {} {0.553932998143 0.775755390789 0.372534352072} H31 61 1
1 {} {0.6650407884 0.800163362398 0.342087306343} H32 62 1
1 {} {0.528611929753 0.43719814726 0.219128217406} H33 63 1
1 {} {0.605485668892 0.45524757231 0.170469621603} H34 64 1
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1 {} {0.652623951866 0.341893212008 0.413773619754} H37 67 1
1 {} {0.647196506412 0.26441001658 0.288078251938} H38 68 1
1 {} {0.69775294919 0.422690452973 0.295330176042} H39 69 1
1 {} {0.687354995294 0.384883687456 0.197729148279} H40 70 1
1 {} {0.498934937767 0.284801631678 0.186580631876} H41 71 1
1 {} {0.538694740141 0.226152275641 0.193645614005} H42 72 1
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