./iterations/neb0_image04_iter17.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_image04
@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 {} {0.363843765702 0.561056666066 0.412906299537} C1 1 1
14 {} {0.340550056633 0.534449689398 0.523500383449} Si1 2 1
14 {} {0.42547329389 0.571774382025 0.408462484884} Si2 3 1
8 {} {0.353643825022 0.591193805905 0.599522735346} O1 4 1
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6 {} {0.456454224869 0.491249657727 0.393849699334} C3 7 1
8 {} {0.438307440502 0.606906120867 0.507397035969} O3 8 1
8 {} {0.438134864776 0.623597276715 0.325445766827} O4 9 1
14 {} {0.235149317288 0.537197718865 0.557767738479} Si3 10 1
7 {} {0.215434913771 0.459110866855 0.591996714879} N1 11 1
14 {} {0.19296840023 0.45083060886 0.699431275706} Si4 12 1
14 {} {0.215979017059 0.391452313606 0.516934151852} Si5 13 1
7 {} {0.209907712905 0.412653905158 0.406497135373} N2 14 1
7 {} {0.142527988367 0.489840259394 0.719651413037} N3 15 1
1 {} {0.353814510193 0.525344529763 0.360568102573} H1 16 1
1 {} {0.348221984914 0.609400005258 0.395862813663} H2 17 1
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1 {} {0.44694046055 0.467105554551 0.330707287806} H8 23 1
1 {} {0.450312045765 0.455781097741 0.448502915128} H9 24 1
1 {} {0.469152280368 0.621085239038 0.513530825212} H10 25 1
1 {} {0.470135941128 0.624917633483 0.313855658396} H11 26 1
1 {} {0.233410207548 0.581406943145 0.638014661553} H12 27 1
1 {} {0.206254997629 0.565352934311 0.486159450812} H13 28 1
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1 {} {0.259251270537 0.354894759791 0.522726447128} H16 31 1
1 {} {0.178410324638 0.346786115592 0.5435201134} H17 32 1
1 {} {0.236904227981 0.427282763027 0.370470721104} H18 33 1
1 {} {0.18190876408 0.436030160217 0.384316484781} H19 34 1
1 {} {0.141777373715 0.539455853873 0.734590222294} H20 35 1
1 {} {0.114509928153 0.476098322404 0.686043461191} H21 36 1
6 {} {0.6270936227 0.631633182076 0.350100544881} C4 37 1
14 {} {0.584178817969 0.569120158504 0.387565931846} Si6 38 1
14 {} {0.621403818567 0.720086513007 0.386615465874} Si7 39 1
8 {} {0.534194413266 0.605681940645 0.382138395811} O5 40 1
8 {} {0.584685915595 0.504682727512 0.320389917078} O6 41 1
6 {} {0.594963057825 0.537136050051 0.502473934601} C5 42 1
6 {} {0.639533563489 0.737131994003 0.503817859085} C6 43 1
8 {} {0.566528263211 0.734879467716 0.375123289056} O7 44 1
8 {} {0.649171023824 0.769428158462 0.316759345122} O8 45 1
14 {} {0.578248250413 0.444200024445 0.247453321621} Si8 46 1
7 {} {0.590809311618 0.366155348802 0.290468823605} N4 47 1
14 {} {0.547171495015 0.309814590317 0.31407473713} Si9 48 1
14 {} {0.645370486269 0.340785005399 0.315762493857} Si10 49 1
7 {} {0.686416104776 0.386987643215 0.264610287941} N5 50 1
7 {} {0.52327005441 0.266717436734 0.227069081013} N6 51 1
1 {} {0.66045968131 0.613256716664 0.368865801946} H22 52 1
1 {} {0.6262708142 0.632375834185 0.276444966782} H23 53 1
1 {} {0.536687122036 0.654733711849 0.377487585375} H24 54 1
1 {} {0.62707316107 0.510583534035 0.505168714387} H25 55 1
1 {} {0.568833260207 0.501629159172 0.522738307569} H26 56 1
1 {} {0.595876665988 0.577673503798 0.552031987077} H27 57 1
1 {} {0.634268365299 0.789900470031 0.522000776814} H28 58 1
1 {} {0.675124535667 0.72572442343 0.513193892392} H29 59 1
1 {} {0.620551155636 0.70658097647 0.551572626766} H30 60 1
1 {} {0.556071918588 0.780721147036 0.372206700502} H31 61 1
1 {} {0.667054003473 0.805145986775 0.341838791728} H32 62 1
1 {} {0.530603525611 0.442271505481 0.21872635741} H33 63 1
1 {} {0.607510227753 0.460286453781 0.170028615546} H34 64 1
1 {} {0.567151532356 0.259055524194 0.375216771544} H35 65 1
1 {} {0.510365717236 0.347851923999 0.357299637275} H36 66 1
1 {} {0.654641807793 0.346883884805 0.413312664743} H37 67 1
1 {} {0.649175176646 0.269348880482 0.287640438212} H38 68 1
1 {} {0.699686480668 0.427787245385 0.294946793554} H39 69 1
1 {} {0.689391129583 0.389940525745 0.197238447355} H40 70 1
1 {} {0.501083699667 0.28994570912 0.186145863676} H41 71 1
1 {} {0.540691790371 0.231243904548 0.193143551173} H42 72 1
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