iterations/neb0_image01_iter10.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 {} {0.349254830009 0.559874575243 0.421638236751} C1 1 1
14 {} {0.330187467865 0.526835154201 0.532672186826} Si1 2 1
14 {} {0.404447638542 0.602019522524 0.417364387184} Si2 3 1
8 {} {0.333479508753 0.587126407568 0.607920334696} O1 4 1
8 {} {0.277234255855 0.504943857306 0.524721677314} O2 5 1
6 {} {0.361872396283 0.450909234435 0.568089308594} C2 6 1
6 {} {0.453577471318 0.544431614757 0.41118209058} C3 7 1
8 {} {0.406139622703 0.64634864045 0.512505716103} O3 8 1
8 {} {0.40481427584 0.653054316387 0.329702903262} O4 9 1
14 {} {0.224932326926 0.510469669782 0.55534944772} Si3 10 1
7 {} {0.205336831442 0.431756311762 0.586786892577} N1 11 1
14 {} {0.169297763488 0.427490521117 0.678647335469} Si4 12 1
14 {} {0.220938187902 0.361752157545 0.522757940464} Si5 13 1
7 {} {0.222140376017 0.374258125856 0.409229092981} N2 14 1
7 {} {0.121775797166 0.475817667543 0.671496273982} N3 15 1
1 {} {0.348824959938 0.519460301225 0.3715975333} H1 16 1
1 {} {0.324324840336 0.597020039744 0.399634395467} H2 17 1
1 {} {0.357258313455 0.619310838761 0.594880904556} H3 18 1
1 {} {0.358538896915 0.409916637054 0.51959318431} H4 19 1
1 {} {0.349198129188 0.432857514505 0.632588327749} H5 20 1
1 {} {0.397585709808 0.461902950629 0.576369797923} H6 21 1
1 {} {0.485379653891 0.572060971942 0.410389041711} H7 22 1
1 {} {0.452176721823 0.513824210632 0.350213455639} H8 23 1
1 {} {0.454549669279 0.510224315425 0.468613745865} H9 24 1
1 {} {0.431337885323 0.675769307234 0.52282291598} H10 25 1
1 {} {0.433168103411 0.661699757964 0.300842702831} H11 26 1
1 {} {0.219206226173 0.556167447698 0.633336437971} H12 27 1
1 {} {0.199468419066 0.5370806416 0.477619444277} H13 28 1
1 {} {0.156422407028 0.355758600857 0.686787109232} H14 29 1
1 {} {0.192343484643 0.451809115263 0.76053588996} H15 30 1
1 {} {0.266851755252 0.340094809897 0.547719667078} H16 31 1
1 {} {0.187801895661 0.308377098721 0.543130531842} H17 32 1
1 {} {0.248597773485 0.398168266009 0.381268907559} H18 33 1
1 {} {0.193664691838 0.384837416078 0.375224747256} H19 34 1
1 {} {0.121604975971 0.523422705716 0.69523537565} H20 35 1
1 {} {0.0991264348869 0.469833718234 0.621702059832} H21 36 1
6 {} {0.59269981312 0.32276805141 0.310240607156} C4 37 1
14 {} {0.587931489021 0.356340713428 0.42718900836} Si6 38 1
14 {} {0.576731280451 0.233711164034 0.292339773954} Si7 39 1
8 {} {0.616544588778 0.307249153321 0.495277798428} O5 40 1
8 {} {0.610560138965 0.431360565478 0.432228525693} O6 41 1
6 {} {0.528661100914 0.365060549015 0.463838531472} C5 42 1
6 {} {0.515841534908 0.223063750917 0.268717714804} C6 43 1
8 {} {0.592055892303 0.195053353607 0.386588147555} O7 44 1
8 {} {0.606458032968 0.196668124584 0.212463935567} O8 45 1
14 {} {0.654300415885 0.476230819202 0.460871938079} Si8 46 1
7 {} {0.63879906347 0.557236950778 0.48795152278} N4 47 1
14 {} {0.645263564499 0.58490680558 0.59827348941} Si9 48 1
14 {} {0.614797969074 0.610910651195 0.409048036542} Si10 49 1
7 {} {0.62593645293 0.591772528242 0.299246756121} N5 50 1
7 {} {0.698127179862 0.604691290453 0.634610905757} N6 51 1
1 {} {0.573280413546 0.354530663263 0.264292243402} H22 52 1
1 {} {0.62802909752 0.327900656676 0.290651323663} H23 53 1
1 {} {0.615000862614 0.260124385545 0.477747308467} H24 54 1
1 {} {0.509522354417 0.398052183236 0.419276788574} H25 55 1
1 {} {0.527435043269 0.386506323282 0.531378747778} H26 56 1
1 {} {0.511870837763 0.316146882889 0.466193576786} H27 57 1
1 {} {0.506528796726 0.169954891445 0.264070108789} H28 58 1
1 {} {0.506594820873 0.247221049107 0.205353074831} H29 59 1
1 {} {0.495427933601 0.245959406003 0.321460467684} H30 60 1
1 {} {0.594730066805 0.146707317114 0.384337702753} H31 61 1
1 {} {0.593265756144 0.192682716424 0.153725317395} H32 62 1
1 {} {0.676314999886 0.447415614705 0.541552203029} H33 63 1
1 {} {0.686003923598 0.475792676538 0.384245367727} H34 64 1
1 {} {0.61775158456 0.647022582991 0.604981490357} H35 65 1
1 {} {0.628911391295 0.531941641865 0.660055860465} H36 66 1
1 {} {0.565118661652 0.610103805983 0.416588523569} H37 67 1
1 {} {0.631881116702 0.679758164072 0.426991275745} H38 68 1
1 {} {0.609578311065 0.553148741591 0.269235888823} H39 69 1
1 {} {0.657667344379 0.59518790837 0.274954169326} H40 70 1
1 {} {0.719388843463 0.567562654873 0.652448896288} H41 71 1
1 {} {0.714961589745 0.643697130888 0.607489276841} H42 72 1
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@Columns Bond
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Atom2 reference Atom
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