iterations/neb0_image01_iter4.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 {} {0.349277463848 0.559908138976 0.421619114841} C1 1 1
14 {} {0.330186134533 0.526860463315 0.532670032704} Si1 2 1
14 {} {0.404465797814 0.602012567022 0.417429318124} Si2 3 1
8 {} {0.333477378871 0.58717527486 0.607944602227} O1 4 1
8 {} {0.277334305379 0.504928689195 0.524729626751} O2 5 1
6 {} {0.361872113655 0.450928846414 0.568078097211} C2 6 1
6 {} {0.453588609422 0.544423350927 0.411160406626} C3 7 1
8 {} {0.406120300821 0.646424868502 0.512521809007} O3 8 1
8 {} {0.404829368431 0.652938677027 0.329654692343} O4 9 1
14 {} {0.224943273948 0.51048041724 0.555373880946} Si3 10 1
7 {} {0.205333962756 0.43180332057 0.586782078406} N1 11 1
14 {} {0.169291416113 0.427472477347 0.678609714329} Si4 12 1
14 {} {0.220927935356 0.361801813848 0.522818315799} Si5 13 1
7 {} {0.222152227002 0.37417495576 0.409231180171} N2 14 1
7 {} {0.121783385056 0.475794237796 0.671467984811} N3 15 1
1 {} {0.348817501124 0.519465625811 0.371590572868} H1 16 1
1 {} {0.324332546412 0.597061686781 0.399626601023} H2 17 1
1 {} {0.357252278978 0.619303390887 0.594890566499} H3 18 1
1 {} {0.35854002874 0.409932371202 0.519576862897} H4 19 1
1 {} {0.349189133229 0.43287363506 0.632576597957} H5 20 1
1 {} {0.397575389323 0.461907064302 0.576366857618} H6 21 1
1 {} {0.485361034059 0.572063211392 0.410386512427} H7 22 1
1 {} {0.452155266275 0.513827053437 0.350193421853} H8 23 1
1 {} {0.454543357823 0.510245182609 0.468603077595} H9 24 1
1 {} {0.431353722443 0.675747110485 0.522822864963} H10 25 1
1 {} {0.433168512767 0.661714337607 0.300870246459} H11 26 1
1 {} {0.219194034799 0.556172249301 0.633359731453} H12 27 1
1 {} {0.199457020438 0.537073390383 0.477643781323} H13 28 1
1 {} {0.156403715009 0.355745276141 0.686768157169} H14 29 1
1 {} {0.192329761606 0.451790524528 0.760536233935} H15 30 1
1 {} {0.266859698579 0.340097844922 0.547750264104} H16 31 1
1 {} {0.18779899899 0.308371510311 0.543126957084} H17 32 1
1 {} {0.248583264552 0.398158871358 0.38129320626} H18 33 1
1 {} {0.193676159923 0.384824775969 0.375230658587} H19 34 1
1 {} {0.121591359904 0.523372264538 0.695226890999} H20 35 1
1 {} {0.099114905322 0.46984374733 0.62168515665} H21 36 1
6 {} {0.592701738944 0.322766744114 0.310252208039} C4 37 1
14 {} {0.587910767604 0.35629183126 0.42721190122} Si6 38 1
14 {} {0.5767348348 0.233675861111 0.292332558883} Si7 39 1
8 {} {0.616546249306 0.307254304727 0.495254278738} O5 40 1
8 {} {0.610574887386 0.431395664553 0.432238118601} O6 41 1
6 {} {0.528672380252 0.365033108451 0.463870708905} C5 42 1
6 {} {0.515844650153 0.223075619001 0.26869948009} C6 43 1
8 {} {0.592034157383 0.195042698775 0.386604362217} O7 44 1
8 {} {0.606465863613 0.196674371559 0.212456352339} O8 45 1
14 {} {0.654305883012 0.476196046599 0.460959864983} Si8 46 1
7 {} {0.638754717277 0.557279697588 0.487681193401} N4 47 1
14 {} {0.645247960355 0.584949477928 0.598459626836} Si9 48 1
14 {} {0.614845895899 0.610949511287 0.409001237931} Si10 49 1
7 {} {0.625959050786 0.591839883941 0.298811562302} N5 50 1
7 {} {0.698000619961 0.604623198862 0.634445031801} N6 51 1
1 {} {0.573279235471 0.354526793556 0.264295646597} H22 52 1
1 {} {0.628024201 0.32790196912 0.290652824034} H23 53 1
1 {} {0.614995956972 0.260119164904 0.477763990512} H24 54 1
1 {} {0.509537950532 0.398018854437 0.419286749879} H25 55 1
1 {} {0.527446059055 0.386504373255 0.531370985096} H26 56 1
1 {} {0.511875536706 0.316120909453 0.4662310341} H27 57 1
1 {} {0.506509944291 0.169958877749 0.264043502466} H28 58 1
1 {} {0.506610020378 0.247241963688 0.205328786976} H29 59 1
1 {} {0.495423520315 0.245986864277 0.321425361632} H30 60 1
1 {} {0.594692459442 0.146695885558 0.384355967924} H31 61 1
1 {} {0.593254554188 0.192666392795 0.15371741118} H32 62 1
1 {} {0.676302296324 0.447401696603 0.541528228377} H33 63 1
1 {} {0.686023241626 0.475790039873 0.38424469254} H34 64 1
1 {} {0.617758533451 0.647090876811 0.605055409262} H35 65 1
1 {} {0.628908654974 0.531911436759 0.660263950416} H36 66 1
1 {} {0.565194169656 0.610043621274 0.41663517291} H37 67 1
1 {} {0.631855991248 0.679722849642 0.427128213334} H38 68 1
1 {} {0.609622962385 0.553139818359 0.269342088089} H39 69 1
1 {} {0.657612753325 0.595215602611 0.275060042422} H40 70 1
1 {} {0.719419709508 0.567533032331 0.652464062469} H41 71 1
1 {} {0.71500319869 0.643768061346 0.607397631132} H42 72 1
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