iterations/neb0_image07_iter40.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_image07
@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 {} {0.249488662874 0.524062002951 0.379464357355} C1 1 1
14 {} {0.298626621044 0.483140947211 0.339284690643} Si1 2 1
14 {} {0.204868091146 0.531232454216 0.301495192785} Si2 3 1
8 {} {0.31238782039 0.487881921404 0.226653606656} O1 4 1
8 {} {0.325925707569 0.532297202808 0.41834227584} O2 5 1
6 {} {0.304716412684 0.38861291221 0.344113883143} C2 6 1
6 {} {0.175183321794 0.450744003216 0.286763123963} C3 7 1
8 {} {0.228872737642 0.571913253682 0.218870797228} O3 8 1
8 {} {0.169182449529 0.57915556468 0.351294537026} O4 9 1
14 {} {0.382794314907 0.535934818293 0.402172496475} Si3 10 1
7 {} {0.373234025818 0.420929525674 0.431136738152} N1 11 1
14 {} {0.358974147719 0.386396650922 0.139419734909} Si4 12 1
14 {} {0.396911092478 0.397483630665 0.563327335888} Si5 13 1
7 {} {0.372900090874 0.444418778529 0.654017710188} N2 14 1
7 {} {0.0980082333245 0.662404293676 -0.27653607394} N3 15 1
1 {} {0.241437626417 0.493593729313 0.438431193678} H1 16 1
1 {} {0.265466452693 0.572212293187 0.401910159426} H2 17 1
1 {} {0.294409411782 0.537177135592 0.202730568958} H3 18 1
1 {} {0.298163175828 0.359293531804 0.404169877535} H4 19 1
1 {} {0.335775504465 0.365378654508 0.319115816553} H5 20 1
1 {} {0.278041679856 0.374647948283 0.297394595385} H6 21 1
1 {} {0.148495825996 0.459356434602 0.236947853107} H7 22 1
1 {} {0.158354549296 0.437597765803 0.351412616838} H8 23 1
1 {} {0.19527049743 0.406580549454 0.267068415631} H9 24 1
1 {} {0.204760517534 0.584241966783 0.166173622343} H10 25 1
1 {} {0.138655953421 0.561645285326 0.371701549066} H11 26 1
1 {} {0.394749019617 0.546601387008 0.32292694368} H12 27 1
1 {} {0.403650260182 0.586089152639 0.483087727115} H13 28 1
1 {} {0.506983870975 0.567540187438 0.352116073199} H14 29 1
1 {} {0.440491082907 0.230920959857 0.143923174625} H15 30 1
1 {} {0.368525865972 0.335549795861 0.52701858326} H16 31 1
1 {} {0.452023761257 0.379683219021 0.577458416664} H17 32 1
1 {} {0.3480865399 0.472220819681 0.624184327103} H18 33 1
1 {} {0.390082931832 0.487326021587 0.677296579034} H19 34 1
1 {} {0.375139927104 0.478648970831 0.241233305275} H20 35 1
1 {} {-0.0784480831262 0.67812802852 -0.175307776012} H21 36 1
6 {} {0.723124209294 0.682696514744 0.426888599013} C4 37 1
14 {} {0.700960350264 0.632485955113 0.513003827519} Si6 38 1
14 {} {0.625869533659 0.751147022068 0.368572660009} Si7 39 1
8 {} {0.50557405352 0.62525121255 0.435727115272} O5 40 1
8 {} {0.646263489848 0.506281140014 0.400728313225} O6 41 1
6 {} {0.764191612822 0.657062987477 0.902939991546} C5 42 1
6 {} {0.561611075467 0.778105903711 0.426786775636} C6 43 1
8 {} {0.603968938743 0.722335459355 0.263360406181} O7 44 1
8 {} {0.662073609274 0.821716410391 0.373046008586} O8 45 1
14 {} {0.610263562706 0.418863952874 0.3914090038} Si8 46 1
7 {} {0.553511671853 0.37158829687 0.377360361364} N4 47 1
14 {} {0.538376293696 0.327285188463 0.31255101669} Si9 48 1
14 {} {0.536164150498 0.370131128651 0.524913189129} Si10 49 1
7 {} {0.575812815104 0.388565916767 0.561001781236} N5 50 1
7 {} {0.562280913974 0.250222889625 0.243601684619} N6 51 1
1 {} {0.641556435719 0.652494371657 0.476942181508} H22 52 1
1 {} {0.764566157973 0.707844090302 0.448781862286} H23 53 1
1 {} {0.543972573056 0.605141302077 0.274318203209} H24 54 1
1 {} {0.725644772855 0.75127647832 0.998663965716} H25 55 1
1 {} {0.976663834219 0.352273165453 0.965958232073} H26 56 1
1 {} {0.601285160996 0.521481844226 0.60423976592} H27 57 1
1 {} {0.559109832897 0.829779905524 0.393167535784} H28 58 1
1 {} {0.561032260093 0.790905507237 0.500268207208} H29 59 1
1 {} {0.525920189616 0.762887441979 0.41240622115} H30 60 1
1 {} {0.606532832236 0.754670628712 0.216461945635} H31 61 1
1 {} {0.656330555628 0.830370880816 0.445005887586} H32 62 1
1 {} {0.609786267914 0.421863848883 0.273886379427} H33 63 1
1 {} {0.647959118889 0.402129286496 0.438458318831} H34 64 1
1 {} {0.495630290462 0.295951861962 0.342339077665} H35 65 1
1 {} {0.526952345178 0.372349485674 0.2332914028} H36 66 1
1 {} {0.498684259504 0.421320811999 0.571489197682} H37 67 1
1 {} {0.51316041683 0.293564650314 0.517496806778} H38 68 1
1 {} {0.567458134089 0.43327229132 0.610843099364} H39 69 1
1 {} {0.601872165326 0.362195829242 0.614415091675} H40 70 1
1 {} {0.58903561947 0.273672870627 0.213502016368} H41 71 1
1 {} {0.572287931445 0.217074010799 0.285166687659} 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
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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