iterations/neb0_image06_iter16.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_image06
@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 {} {0.358490785294 0.535700369419 0.423003797929} C1 1 1
14 {} {0.339451998072 0.502629683952 0.534037521223} Si1 2 1
14 {} {0.413386325593 0.578579334681 0.418560187148} Si2 3 1
8 {} {0.342769261239 0.562889890691 0.609297561439} O1 4 1
8 {} {0.286590313377 0.480569617265 0.526079279873} O2 5 1
6 {} {0.371126954804 0.426688746761 0.569422383957} C2 6 1
6 {} {0.462344326042 0.521556001036 0.412116413299} C3 7 1
8 {} {0.415318873516 0.622294552056 0.514096591384} O3 8 1
8 {} {0.41387892254 0.629188110683 0.330597864463} O4 9 1
14 {} {0.23422050002 0.486245696289 0.556688184183} Si3 10 1
7 {} {0.214598012203 0.407552732817 0.588143472711} N1 11 1
14 {} {0.178572887208 0.403227480627 0.680007087634} Si4 12 1
14 {} {0.230187520161 0.337547986897 0.524164726757} Si5 13 1
7 {} {0.231415143296 0.349836446842 0.410534496083} N2 14 1
7 {} {0.131047039358 0.451525868707 0.672845414073} N3 15 1
1 {} {0.358097164805 0.495267335391 0.372963528445} H1 16 1
1 {} {0.333547189162 0.572779583525 0.400967747684} H2 17 1
1 {} {0.366525089096 0.59506809731 0.596219459684} H3 18 1
1 {} {0.367798404582 0.385681418001 0.520942083209} H4 19 1
1 {} {0.358460733898 0.408616303576 0.633931118938} H5 20 1
1 {} {0.406839459984 0.437661480694 0.577709283987} H6 21 1
1 {} {0.494454360951 0.548095195787 0.411863796788} H7 22 1
1 {} {0.460993321412 0.490379958754 0.35181880716} H8 23 1
1 {} {0.462930127124 0.48782273485 0.469717172519} H9 24 1
1 {} {0.440620285442 0.651560426121 0.524133266451} H10 25 1
1 {} {0.442422430145 0.637560910662 0.302334494334} H11 26 1
1 {} {0.228475667304 0.531922833201 0.634659241954} H12 27 1
1 {} {0.208741165436 0.5128394936 0.478967617973} H13 28 1
1 {} {0.165696912765 0.33152965181 0.688145222887} H14 29 1
1 {} {0.201619396169 0.427591028636 0.761891367354} H15 30 1
1 {} {0.276113527923 0.315870762062 0.549071530996} H16 31 1
1 {} {0.197059397797 0.284145287312 0.544484306634} H17 32 1
1 {} {0.257834362179 0.373915378976 0.382646292256} H18 33 1
1 {} {0.20293569294 0.360600280872 0.376584832639} H19 34 1
1 {} {0.130867239171 0.499134997939 0.696560937441} H20 35 1
1 {} {0.108387474069 0.445596179068 0.623041315768} H21 36 1
6 {} {0.583451234363 0.347017801905 0.30888610856} C4 37 1
14 {} {0.578991856885 0.380175290688 0.426021767832} Si6 38 1
14 {} {0.567480307308 0.25794032938 0.290940916191} Si7 39 1
8 {} {0.60762910408 0.331345171825 0.494023744178} O5 40 1
8 {} {0.60125164256 0.455562432324 0.430856816549} O6 41 1
6 {} {0.520058685399 0.387802273121 0.463079901484} C5 42 1
6 {} {0.506587741157 0.247310047733 0.267330208014} C6 43 1
8 {} {0.582670812298 0.219265537619 0.385222241773} O7 44 1
8 {} {0.597208028004 0.221007744697 0.211050143801} O8 45 1
14 {} {0.644999516736 0.50034082162 0.459580784581} Si8 46 1
7 {} {0.629476482907 0.581435311073 0.486607434348} N4 47 1
14 {} {0.635991698307 0.609167698942 0.59698832799} Si9 48 1
14 {} {0.605589036985 0.635177196431 0.407582519064} Si10 49 1
7 {} {0.616711028476 0.61586264426 0.297795409516} N5 50 1
7 {} {0.68876323512 0.628983827003 0.633348082681} N6 51 1
1 {} {0.56402163487 0.378778771381 0.262940092992} H22 52 1
1 {} {0.618762606967 0.352150582819 0.289279699697} H23 53 1
1 {} {0.605774760483 0.284268380535 0.476438526334} H24 54 1
1 {} {0.501378988052 0.420186663383 0.417647527628} H25 55 1
1 {} {0.518316770372 0.410433543963 0.52980622759} H26 56 1
1 {} {0.502768722827 0.339383049378 0.465224752623} H27 57 1
1 {} {0.497268408256 0.194192418298 0.262720537794} H28 58 1
1 {} {0.497316975417 0.27145485055 0.203965681331} H29 59 1
1 {} {0.486180357179 0.270176636478 0.32012281763} H30 60 1
1 {} {0.585469006959 0.170934523614 0.382981594589} H31 61 1
1 {} {0.583987131901 0.21690731003 0.152340340191} H32 62 1
1 {} {0.667052576569 0.471650155582 0.540248119149} H33 63 1
1 {} {0.67673556425 0.500039086461 0.382910362998} H34 64 1
1 {} {0.608491164692 0.671235459479 0.603575238876} H35 65 1
1 {} {0.619646458599 0.556191501386 0.658634629325} H36 66 1
1 {} {0.555831802458 0.634342220851 0.415205025904} H37 67 1
1 {} {0.62257834595 0.704038972932 0.42564269739} H38 68 1
1 {} {0.600355227982 0.577444330473 0.267921816253} H39 69 1
1 {} {0.648272697438 0.619440172115 0.273714108505} H40 70 1
1 {} {0.710174456892 0.591728708318 0.651137881366} H41 71 1
1 {} {0.705769641957 0.668082986336 0.60606581466} H42 72 1
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