./iterations/neb0_image03_iter16.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_image03
@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 {} {0.361952318978 0.556240326139 0.413255254098} C1 1 1
14 {} {0.338673330136 0.529673518685 0.523923031062} Si1 2 1
14 {} {0.42359206034 0.56704989554 0.408811525781} Si2 3 1
8 {} {0.351729636369 0.586361568682 0.599947059185} O1 4 1
8 {} {0.283544060162 0.527938875567 0.516962379291} O2 5 1
6 {} {0.357505701409 0.444414025549 0.558627234804} C2 6 1
6 {} {0.454712150095 0.486670387351 0.394223779046} C3 7 1
8 {} {0.436450809117 0.602066530206 0.507777192392} O3 8 1
8 {} {0.436426185691 0.6186882708 0.325748560778} O4 9 1
14 {} {0.233251139764 0.532426289432 0.558194593675} Si3 10 1
7 {} {0.213529324443 0.454258425751 0.592404531568} N1 11 1
14 {} {0.191073337535 0.445992051491 0.699882921381} Si4 12 1
14 {} {0.214092810558 0.386594251654 0.517301229222} Si5 13 1
7 {} {0.208004070386 0.407904526749 0.406914979531} N2 14 1
7 {} {0.140632014265 0.485058936681 0.719960368049} N3 15 1
1 {} {0.351900618207 0.520506321394 0.360940668349} H1 16 1
1 {} {0.346304142636 0.604588888946 0.396244511397} H2 17 1
1 {} {0.381611609595 0.60476114719 0.590341329092} H3 18 1
1 {} {0.348822772175 0.405811354976 0.509326924545} H4 19 1
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1 {} {0.445139990284 0.462433105446 0.331178652002} H8 23 1
1 {} {0.448545160693 0.45115395423 0.448804967318} H9 24 1
1 {} {0.467254216874 0.61644362985 0.513916903041} H10 25 1
1 {} {0.468451082989 0.620586158127 0.314508039825} H11 26 1
1 {} {0.23148553619 0.57659929534 0.63848636829} H12 27 1
1 {} {0.204322941399 0.560526746784 0.48658262043} H13 28 1
1 {} {0.184366848213 0.372913096944 0.714121638407} H14 29 1
1 {} {0.22261809916 0.475189242962 0.765869689207} H15 30 1
1 {} {0.257366147347 0.350061476086 0.52314268798} H16 31 1
1 {} {0.176501349289 0.341956426008 0.543909076772} H17 32 1
1 {} {0.23500819714 0.422448988828 0.370832185367} H18 33 1
1 {} {0.179997094668 0.431191506861 0.384708745839} H19 34 1
1 {} {0.13986193872 0.534660006426 0.735007453901} H20 35 1
1 {} {0.112602649305 0.47127761253 0.686454966307} H21 36 1
6 {} {0.628936874807 0.636436846278 0.349722940478} C4 37 1
14 {} {0.58592306311 0.573892299905 0.38711483641} Si6 38 1
14 {} {0.623279121352 0.72489336439 0.386222935718} Si7 39 1
8 {} {0.535766485063 0.609953969044 0.381692559102} O5 40 1
8 {} {0.58657995299 0.509447683787 0.320029543563} O6 41 1
6 {} {0.596849892605 0.541960537873 0.502057205871} C5 42 1
6 {} {0.641425615512 0.741936796109 0.503434151313} C6 43 1
8 {} {0.568419196706 0.739714441931 0.374703139125} O7 44 1
8 {} {0.651115391964 0.774199136866 0.316383223944} O8 45 1
14 {} {0.580198617767 0.448968589858 0.247096014988} Si8 46 1
7 {} {0.5926933449 0.370919886679 0.290058467964} N4 47 1
14 {} {0.549115940495 0.314669122055 0.313660457304} Si9 48 1
14 {} {0.647300890108 0.345594482746 0.315316557761} Si10 49 1
7 {} {0.688333862026 0.391760605605 0.264239010048} N5 50 1
7 {} {0.525143813338 0.271501127545 0.226693759125} N6 51 1
1 {} {0.662326747946 0.61806223465 0.368484180876} H22 52 1
1 {} {0.628166812054 0.637192628772 0.276055064012} H23 53 1
1 {} {0.538172532267 0.659029758077 0.376948072497} H24 54 1
1 {} {0.628963499514 0.515405019227 0.50475876902} H25 55 1
1 {} {0.570738857431 0.506432960981 0.522353777625} H26 56 1
1 {} {0.5977685548 0.582490606633 0.551623335877} H27 57 1
1 {} {0.636173656691 0.794706495637 0.521607012227} H28 58 1
1 {} {0.677017325446 0.730531405507 0.512800080967} H29 59 1
1 {} {0.622446623432 0.711382479564 0.551186625265} H30 60 1
1 {} {0.557973419435 0.785559646476 0.371823557777} H31 61 1
1 {} {0.66895958042 0.809953325502 0.341460992786} H32 62 1
1 {} {0.532549493947 0.447091539353 0.218366647949} H33 63 1
1 {} {0.609416962052 0.465099643462 0.169627569957} H34 64 1
1 {} {0.569048096603 0.263888196204 0.374777623662} H35 65 1
1 {} {0.512304763834 0.352600535072 0.356860347526} H36 66 1
1 {} {0.656548576731 0.351692403817 0.412896641098} H37 67 1
1 {} {0.65106220471 0.274162014831 0.287257165636} H38 68 1
1 {} {0.701563605317 0.432588159095 0.294547156673} H39 69 1
1 {} {0.691280657443 0.394748668655 0.196865449025} H40 70 1
1 {} {0.502993064016 0.294791504087 0.185712688116} H41 71 1
1 {} {0.542603240496 0.236050315122 0.192726015495} H42 72 1
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