iterations/neb0_image01_iter38.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_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 {} {0.202567289405 0.529319105272 0.305390476919} C1 1 1
14 {} {0.256369624403 0.491969739437 0.263679423859} Si1 2 1
14 {} {0.155878229385 0.537555755118 0.224512382655} Si2 3 1
8 {} {0.26881388298 0.524571742688 0.165489393403} O1 4 1
8 {} {0.296680108662 0.511947695845 0.334097873225} O2 5 1
6 {} {0.254404569432 0.398819251487 0.256975244062} C2 6 1
6 {} {0.124192625687 0.458014086055 0.206938804747} C3 7 1
8 {} {0.180255298245 0.563149814247 0.130037107763} O3 8 1
8 {} {0.120682531095 0.598546721856 0.252430784145} O4 9 1
14 {} {0.348002874795 0.541435936595 0.339801452834} Si3 10 1
7 {} {0.382836953198 0.478730836832 0.38181382337} N1 11 1
14 {} {0.437221282832 0.476809814889 0.340884826526} Si4 12 1
14 {} {0.36238556648 0.424254604965 0.464283904488} Si5 13 1
7 {} {0.332993207765 0.461784641793 0.549643951191} N2 14 1
7 {} {0.459310835015 0.556407759152 0.347263279476} N3 15 1
1 {} {0.190877006757 0.500710170722 0.363787532507} H1 16 1
1 {} {0.210521757534 0.580186622166 0.329294593362} H2 17 1
1 {} {0.243544107607 0.545519882483 0.134831962466} H3 18 1
1 {} {0.249223255357 0.37561980068 0.3226213321} H4 19 1
1 {} {0.286091001213 0.379613841996 0.230339690169} H5 20 1
1 {} {0.227605249775 0.381915567808 0.212288964634} H6 21 1
1 {} {0.0977058323514 0.464453627052 0.156847127135} H7 22 1
1 {} {0.108591664029 0.440495307424 0.269182486263} H8 23 1
1 {} {0.146483039081 0.418043201579 0.183377654094} H9 24 1
1 {} {0.161712416219 0.586712343372 0.0873287230954} H10 25 1
1 {} {0.0921418374911 0.586062995503 0.277927031726} H11 26 1
1 {} {0.364413935062 0.561585007169 0.250314279928} H12 27 1
1 {} {0.346705387266 0.600073347177 0.40080064754} H13 28 1
1 {} {0.460996983195 0.424131958289 0.392988495248} H14 29 1
1 {} {0.439160694528 0.459525588965 0.244168020105} H15 30 1
1 {} {0.330954462205 0.375210875647 0.423779305474} H16 31 1
1 {} {0.401850102285 0.389903020685 0.503380725902} H17 32 1
1 {} {0.301405865078 0.478263442965 0.538473073732} H18 33 1
1 {} {0.348837798679 0.492574415083 0.593459520632} H19 34 1
1 {} {0.482073690893 0.571509261595 0.3010658905} H20 35 1
1 {} {0.465263088539 0.578871610864 0.406798775247} H21 36 1
6 {} {0.657680865335 0.636983175155 0.506997462685} C4 37 1
14 {} {0.618225560476 0.572926825981 0.45947932162} Si6 38 1
14 {} {0.655343488051 0.72350798401 0.461882598603} Si7 39 1
8 {} {0.61608997596 0.58100097496 0.349723031836} O5 40 1
8 {} {0.638350027905 0.498362365931 0.483987133235} O6 41 1
6 {} {0.561001377028 0.578839428189 0.508620412903} C5 42 1
6 {} {0.607703379896 0.773959677044 0.506734687968} C6 43 1
8 {} {0.651991922056 0.712283037941 0.351351683227} O7 44 1
8 {} {0.702670250303 0.76547275576 0.477509935142} O8 45 1
14 {} {0.648651130342 0.420350174526 0.45593912657} Si8 46 1
7 {} {0.603183804502 0.368249236756 0.473756426832} N4 47 1
14 {} {0.583544391456 0.319057250303 0.385238978828} Si9 48 1
14 {} {0.578481338247 0.364416717761 0.580017717763} Si10 49 1
7 {} {0.613543675331 0.383340500116 0.667307589625} N5 50 1
7 {} {0.618441120467 0.25630611248 0.347645305651} N6 51 1
1 {} {0.65373858645 0.638417733644 0.580098461696} H22 52 1
1 {} {0.691806317914 0.618537367128 0.494314980842} H23 53 1
1 {} {0.628226927023 0.62335929245 0.327549400865} H24 54 1
1 {} {0.560833926512 0.569207044924 0.580854029791} H25 55 1
1 {} {0.53893739236 0.541852781838 0.4769297625} H26 56 1
1 {} {0.546423310916 0.628650034072 0.497449458339} H27 57 1
1 {} {0.606904275434 0.824432194673 0.477399020171} H28 58 1
1 {} {0.609844765941 0.779453880171 0.579753289878} H29 59 1
1 {} {0.575562117987 0.749877047789 0.491896293936} H30 60 1
1 {} {0.659350837391 0.750026832933 0.313447568313} H31 61 1
1 {} {0.703192581646 0.800022362528 0.522709927704} H32 62 1
1 {} {0.660073506653 0.415238168786 0.35907539893} H33 63 1
1 {} {0.68783297176 0.39971019263 0.510782570174} H34 64 1
1 {} {0.541743452319 0.287240128285 0.417932406888} H35 65 1
1 {} {0.575403092793 0.361779988619 0.305491589818} H36 66 1
1 {} {0.541021761391 0.413452417137 0.586521026385} H37 67 1
1 {} {0.561549111118 0.294726644158 0.591621388613} H38 68 1
1 {} {0.620126573551 0.432112957131 0.681589587103} H39 69 1
1 {} {0.640706625657 0.35451948534 0.680407347488} H40 70 1
1 {} {0.642902552898 0.267221987428 0.303062206489} H41 71 1
1 {} {0.627840811372 0.218108898 0.388432460051} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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