iterations/neb0_image02_iter50.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_image02
@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 {} {0.205203370659 0.52891192416 0.309567820326} C1 1 1
14 {} {0.259091902113 0.491619231041 0.268173595956} Si1 2 1
14 {} {0.158371424194 0.537167634196 0.228970507152} Si2 3 1
8 {} {0.271554958766 0.523854435808 0.169696522956} O1 4 1
8 {} {0.299227333177 0.511994232149 0.338723573464} O2 5 1
6 {} {0.256989642876 0.398364963578 0.261537615506} C2 6 1
6 {} {0.126778942678 0.457506629277 0.211293603398} C3 7 1
8 {} {0.182598851881 0.562713698481 0.134326795349} O3 8 1
8 {} {0.12313977388 0.598189546049 0.256733598462} O4 9 1
14 {} {0.350586431437 0.541138204735 0.34437906592} Si3 10 1
7 {} {0.385433585408 0.478390758096 0.38602224781} N1 11 1
14 {} {0.43967310065 0.476029370325 0.344292784498} Si4 12 1
14 {} {0.365122846298 0.423901068268 0.468796131747} Si5 13 1
7 {} {0.335635064912 0.461266852482 0.554098367429} N2 14 1
7 {} {0.461643413961 0.555789547051 0.350183446024} N3 15 1
1 {} {0.193566677364 0.500467368284 0.368180285796} H1 16 1
1 {} {0.213111225659 0.579785622551 0.333531306312} H2 17 1
1 {} {0.246324898988 0.544811219461 0.139221836919} H3 18 1
1 {} {0.251715961747 0.375109342756 0.3271557867} H4 19 1
1 {} {0.288683592446 0.37932858141 0.234774140027} H5 20 1
1 {} {0.230210491156 0.381657045148 0.216549781994} H6 21 1
1 {} {0.100357611323 0.463907801289 0.161020180121} H7 22 1
1 {} {0.111073960636 0.43980157531 0.273337109763} H8 23 1
1 {} {0.1491132952 0.41758903723 0.187679758084} H9 24 1
1 {} {0.164037082351 0.586284823259 0.0915378169473} H10 25 1
1 {} {0.0946869366612 0.585638289108 0.282439735232} H11 26 1
1 {} {0.367093978634 0.561276305326 0.254875362377} H12 27 1
1 {} {0.34939481255 0.599827525868 0.405489427056} H13 28 1
1 {} {0.463602200839 0.42365050213 0.396747746455} H14 29 1
1 {} {0.441642461051 0.458533419804 0.247741960602} H15 30 1
1 {} {0.333773417228 0.374748191034 0.428108194423} H16 31 1
1 {} {0.404645468374 0.3895483596 0.507804773181} H17 32 1
1 {} {0.304071843102 0.477607410337 0.54245983693} H18 33 1
1 {} {0.351402801991 0.492301534041 0.597903473896} H19 34 1
1 {} {0.484848102494 0.570665380493 0.304639051715} H20 35 1
1 {} {0.466979965547 0.578377942854 0.409880542935} H21 36 1
6 {} {0.655269275512 0.637443672566 0.50267442585} C4 37 1
14 {} {0.615695835088 0.57335233721 0.455615325654} Si6 38 1
14 {} {0.652552863315 0.723909832735 0.457699725357} Si7 39 1
8 {} {0.612513953213 0.581818886397 0.346042754322} O5 40 1
8 {} {0.635763115441 0.498810601233 0.479203962156} O6 41 1
6 {} {0.558789325103 0.579362485916 0.505396166704} C5 42 1
6 {} {0.605046788461 0.774487782029 0.502776394092} C6 43 1
8 {} {0.648339217641 0.713038495897 0.347445218203} O7 44 1
8 {} {0.700222944357 0.765844056124 0.472868196174} O8 45 1
14 {} {0.646112978412 0.420841082748 0.45196920351} Si8 46 1
7 {} {0.600794406052 0.368238492804 0.468431232235} N4 47 1
14 {} {0.581299512838 0.319588630274 0.381066735744} Si9 48 1
14 {} {0.575877777945 0.364834028942 0.575512407707} Si10 49 1
7 {} {0.611866628215 0.384282098735 0.662528864559} N5 50 1
7 {} {0.615468396178 0.25651625798 0.34235492964} N6 51 1
1 {} {0.651219585103 0.638749385589 0.575695193907} H22 52 1
1 {} {0.689411548146 0.619060287721 0.489860697741} H23 53 1
1 {} {0.625344237763 0.623684531254 0.323559679896} H24 54 1
1 {} {0.558563248205 0.570028463393 0.577739093714} H25 55 1
1 {} {0.537105380763 0.541857795428 0.473718155519} H26 56 1
1 {} {0.5440512002 0.628993467158 0.493549706371} H27 57 1
1 {} {0.604352772904 0.824902100755 0.473187460409} H28 58 1
1 {} {0.607141986673 0.780169300242 0.575729865405} H29 59 1
1 {} {0.572950257147 0.750386378591 0.487738032945} H30 60 1
1 {} {0.656541956231 0.750262359167 0.309280781096} H31 61 1
1 {} {0.700584686871 0.80040976246 0.518017159697} H32 62 1
1 {} {0.657491033901 0.415708682925 0.354527856908} H33 63 1
1 {} {0.685290367259 0.400497754113 0.506351600704} H34 64 1
1 {} {0.539242961135 0.287938429007 0.413887042754} H35 65 1
1 {} {0.572988339383 0.362577684773 0.301183408177} H36 66 1
1 {} {0.538529778378 0.413666118168 0.582672729243} H37 67 1
1 {} {0.559110730922 0.295102387691 0.587670644541} H38 68 1
1 {} {0.617302695363 0.432351550165 0.677586952267} H39 69 1
1 {} {0.637975621987 0.355162017639 0.676192758287} H40 70 1
1 {} {0.640337457609 0.267446302695 0.298524884975} H41 71 1
1 {} {0.62514160185 0.218224038732 0.383675178533} 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
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@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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