iterations/neb0_image08_iter36.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image08
@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 {} {0.229482758519 0.524383362596 0.349408090246} C1 1 1
14 {} {0.282308534736 0.486654602669 0.307668074335} Si1 2 1
14 {} {0.183639410508 0.532749813354 0.268719227055} Si2 3 1
8 {} {0.29541020002 0.515751737172 0.207983318638} O1 4 1
8 {} {0.318224522708 0.513608694861 0.382367946078} O2 5 1
6 {} {0.282006557545 0.393346322178 0.302321275005} C2 6 1
6 {} {0.15191474042 0.453167583011 0.251141875262} C3 7 1
8 {} {0.208280540444 0.561747727403 0.176320054835} O3 8 1
8 {} {0.148066057218 0.591732259659 0.298932056674} O4 9 1
14 {} {0.371088972006 0.536670841645 0.379278262919} Si3 10 1
7 {} {0.394839827663 0.460481733281 0.417805148766} N1 11 1
14 {} {0.432095100625 0.450457045411 0.314313475397} Si4 12 1
14 {} {0.385881233042 0.415448725579 0.512722499388} Si5 13 1
7 {} {0.358513475523 0.455636201747 0.600383436157} N2 14 1
7 {} {0.384139466542 0.578174462388 0.220729509696} N3 15 1
1 {} {0.21848632891 0.495693463379 0.408211640177} H1 16 1
1 {} {0.238852342451 0.574992334867 0.373013602349} H2 17 1
1 {} {0.271169825211 0.540443351321 0.177986416164} H3 18 1
1 {} {0.276511026576 0.3695798402 0.36721228435} H4 19 1
1 {} {0.313512665715 0.373583042821 0.275871063584} H5 20 1
1 {} {0.255245365193 0.377180118469 0.257377793345} H6 21 1
1 {} {0.125400166314 0.4601057924 0.201379862061} H7 22 1
1 {} {0.13613505346 0.43641584219 0.313799288997} H8 23 1
1 {} {0.173654986715 0.412364555966 0.228184720716} H9 24 1
1 {} {0.188379608657 0.582292573019 0.131965480468} H10 25 1
1 {} {0.119343890657 0.578620292578 0.324068194282} H11 26 1
1 {} {0.385464789356 0.554589029876 0.291020805607} H12 27 1
1 {} {0.375757676059 0.594168151148 0.445688715565} H13 28 1
1 {} {0.486608044052 0.457529159748 0.405604550861} H14 29 1
1 {} {0.454627147763 0.40007751697 0.242765113594} H15 30 1
1 {} {0.355089377495 0.36227005423 0.47480905623} H16 31 1
1 {} {0.429161453405 0.385143785313 0.546720875262} H17 32 1
1 {} {0.32854725767 0.474444961316 0.585011802854} H18 33 1
1 {} {0.374858885051 0.488326356525 0.63964022512} H19 34 1
1 {} {0.463332164572 0.552438138169 0.304820324453} H20 35 1
1 {} {0.337782162106 0.602578531202 0.281975183307} H21 36 1
6 {} {0.660785999736 0.651125663153 0.463293140275} C4 37 1
14 {} {0.626589220278 0.590765104507 0.448132003489} Si6 38 1
14 {} {0.6340335592 0.733223388928 0.414641823271} Si7 39 1
8 {} {0.576242567404 0.593983974021 0.348889834804} O5 40 1
8 {} {0.624729840383 0.501985832626 0.437346797728} O6 41 1
6 {} {0.596479584632 0.60037465879 0.580131220993} C5 42 1
6 {} {0.581378803144 0.777215045323 0.4612368038} C6 43 1
8 {} {0.626583778958 0.717427212624 0.305565422038} O7 44 1
8 {} {0.678727635209 0.782405297715 0.427625311843} O8 45 1
14 {} {0.623737547017 0.422183137344 0.413581620537} Si8 46 1
7 {} {0.575508362566 0.372269421717 0.4271925179} N4 47 1
14 {} {0.556547261601 0.323569855846 0.343194899759} Si9 48 1
14 {} {0.552562736484 0.368191285185 0.541027311735} Si10 49 1
7 {} {0.588800298451 0.386765077884 0.619072677224} N5 50 1
7 {} {0.589896031108 0.258479218934 0.29955926621} N6 51 1
1 {} {0.636079848154 0.644835841456 0.529773446825} H22 52 1
1 {} {0.696645604366 0.643651474163 0.460276531385} H23 53 1
1 {} {0.591793886834 0.621888986842 0.290921418621} H24 54 1
1 {} {0.586876275161 0.617238909636 0.660109376178} H25 55 1
1 {} {0.636035354752 0.498124133543 0.574265127347} H26 56 1
1 {} {0.545790160737 0.602248045459 0.498691556526} H27 57 1
1 {} {0.579869656804 0.82818918243 0.431558513034} H28 58 1
1 {} {0.582638103367 0.784441729887 0.534236933507} H29 59 1
1 {} {0.548476365085 0.754896699055 0.446326186922} H30 60 1
1 {} {0.630853392507 0.754561817376 0.265025037931} H31 61 1
1 {} {0.676858023715 0.810673978251 0.479370774824} H32 62 1
1 {} {0.632505071094 0.418575318182 0.312396546564} H33 63 1
1 {} {0.662481216359 0.401964059977 0.467417588442} H34 64 1
1 {} {0.514445793355 0.291456381566 0.374560686415} H35 65 1
1 {} {0.547613445707 0.366977781633 0.26326890482} H36 66 1
1 {} {0.516685561088 0.418895312966 0.559506119496} H37 67 1
1 {} {0.533617770971 0.297938416333 0.548132882976} H38 68 1
1 {} {0.592135072248 0.435302501298 0.639054294823} H39 69 1
1 {} {0.616002241633 0.358908331194 0.639405053878} H40 70 1
1 {} {0.614536972459 0.271995576018 0.257621672738} H41 71 1
1 {} {0.599323186548 0.221726273924 0.340177470156} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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Atom2 reference AsymmetricAtom
Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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