iterations/neb0_image04_iter17.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_image04
@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 {} {0.354800314066 0.545421665981 0.422453446368} C1 1 1
14 {} {0.335734484596 0.512374448394 0.533475672652} Si1 2 1
14 {} {0.409955555857 0.587717342023 0.418206793683} Si2 3 1
8 {} {0.339030621914 0.572627832687 0.608742676276} O1 4 1
8 {} {0.282842987556 0.490342671689 0.5255184592} O2 5 1
6 {} {0.367402399955 0.436447991816 0.568891393154} C2 6 1
6 {} {0.458992807107 0.530220361951 0.411889732291} C3 7 1
8 {} {0.411637616057 0.631965216868 0.513400352315} O3 8 1
8 {} {0.410312129131 0.638623752555 0.330441071467} O4 9 1
14 {} {0.230490144711 0.495981204317 0.556138880514} Si3 10 1
7 {} {0.210859758637 0.417285401339 0.587582825478} N1 11 1
14 {} {0.174835117996 0.412988878797 0.679455410368} Si4 12 1
14 {} {0.226449790052 0.347269669881 0.523606321853} Si5 13 1
7 {} {0.227678908438 0.35958220754 0.409980693122} N2 14 1
7 {} {0.127306714113 0.461287393218 0.672312326117} N3 15 1
1 {} {0.354363971863 0.504997794472 0.372407073969} H1 16 1
1 {} {0.32985727403 0.58255299476 0.400430423992} H2 17 1
1 {} {0.362793932821 0.604823285302 0.595673947371} H3 18 1
1 {} {0.36406951156 0.395442914459 0.520409515347} H4 19 1
1 {} {0.354729691806 0.418383061298 0.633393212127} H5 20 1
1 {} {0.403112560926 0.447427834197 0.577164347719} H6 21 1
1 {} {0.490830806894 0.557687836267 0.411243122624} H7 22 1
1 {} {0.457573558059 0.499507845358 0.35103314326} H8 23 1
1 {} {0.4598892561 0.496144824964 0.469352236729} H9 24 1
1 {} {0.436882344676 0.66131498461 0.523601751952} H10 25 1
1 {} {0.438704629457 0.647272723113 0.301715420817} H11 26 1
1 {} {0.224742252209 0.541680668978 0.634112487148} H12 27 1
1 {} {0.205007561077 0.522601612493 0.478422179617} H13 28 1
1 {} {0.161967531594 0.341287624034 0.687611025286} H14 29 1
1 {} {0.197884753206 0.43735742691 0.761340435869} H15 30 1
1 {} {0.272380144554 0.325619738489 0.548521495032} H16 31 1
1 {} {0.193313596521 0.293877946338 0.54394761626} H17 32 1
1 {} {0.254105494097 0.383669991301 0.382110194872} H18 33 1
1 {} {0.19920510651 0.370361042711 0.376042269721} H19 34 1
1 {} {0.127139787728 0.508905577687 0.696012543255} H20 35 1
1 {} {0.104655800849 0.455360814242 0.622505045562} H21 36 1
6 {} {0.587185158197 0.337280524244 0.309426703845} C4 37 1
14 {} {0.582461664299 0.370686492884 0.426456737587} Si6 38 1
14 {} {0.571213032375 0.248204949148 0.291548177309} Si7 39 1
8 {} {0.611122525421 0.321692361077 0.494466304296} O5 40 1
8 {} {0.605018094844 0.445829086674 0.43140417842} O6 41 1
6 {} {0.523264595194 0.379197797316 0.463116273936} C5 42 1
6 {} {0.510326001892 0.237564898875 0.267933182452} C6 43 1
8 {} {0.586491540848 0.209514168443 0.385784934032} O7 44 1
8 {} {0.600908548681 0.211261304687 0.211605430397} O8 45 1
14 {} {0.648748661792 0.49062885605 0.460107604471} Si8 46 1
7 {} {0.633222752126 0.571712066458 0.487144687465} N4 47 1
14 {} {0.639657612947 0.599405604724 0.597538019468} Si9 48 1
14 {} {0.609331865817 0.625391276267 0.408056272855} Si10 49 1
7 {} {0.620426390543 0.606103334441 0.298442598779} N5 50 1
7 {} {0.692542406467 0.619269015776 0.633931855625} N6 51 1
1 {} {0.567751921363 0.369027240947 0.263479050989} H22 52 1
1 {} {0.6225080623 0.34240034656 0.289834123248} H23 53 1
1 {} {0.609486353393 0.274585008016 0.476955017313} H24 54 1
1 {} {0.504247310765 0.412069686273 0.418419816287} H25 55 1
1 {} {0.521942175584 0.400906517333 0.530516031694} H26 56 1
1 {} {0.506387295744 0.330371593397 0.46548482981} H27 57 1
1 {} {0.501010750626 0.184447193451 0.263283868239} H28 58 1
1 {} {0.50105706643 0.261702956344 0.204559123026} H29 59 1
1 {} {0.489897607017 0.260430104201 0.320685153601} H30 60 1
1 {} {0.589210951427 0.161180859352 0.383519615364} H31 61 1
1 {} {0.587716328171 0.207174685833 0.152894017922} H32 62 1
1 {} {0.670773287366 0.461910261669 0.540736734268} H33 63 1
1 {} {0.680463401271 0.490282429412 0.383418414219} H34 64 1
1 {} {0.612214163251 0.661499051942 0.604114128229} H35 65 1
1 {} {0.623370676627 0.546428138274 0.659181426942} H36 66 1
1 {} {0.559566769192 0.624623496048 0.415757630522} H37 67 1
1 {} {0.626318299726 0.694251061395 0.426161160819} H38 68 1
1 {} {0.604055707874 0.567695215943 0.268446390719} H39 69 1
1 {} {0.652043045034 0.609679374512 0.274228164216} H40 70 1
1 {} {0.713873084482 0.582013171657 0.651664078062} H41 71 1
1 {} {0.709477948926 0.658291629979 0.606639025827} H42 72 1
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