iterations/neb0_image03_iter53.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_image03
@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 {} {0.207948184675 0.528194724448 0.313932394934} C1 1 1
14 {} {0.261830752526 0.490881029149 0.272350513625} Si1 2 1
14 {} {0.16129196887 0.536605048044 0.233101559106} Si2 3 1
8 {} {0.273980848698 0.52257498474 0.17343502221} O1 4 1
8 {} {0.30174494926 0.511539375544 0.342522984207} O2 5 1
6 {} {0.259566321019 0.39769195574 0.265857747053} C2 6 1
6 {} {0.129506550417 0.45711039702 0.21530865221} C3 7 1
8 {} {0.185666967202 0.562660353815 0.13882462185} O3 8 1
8 {} {0.126075632552 0.597649028887 0.26107204894} O4 9 1
14 {} {0.353328103927 0.540635193695 0.348783055355} Si3 10 1
7 {} {0.387858308983 0.477585746941 0.390292120568} N1 11 1
14 {} {0.441825982905 0.475438503638 0.347666542297} Si4 12 1
14 {} {0.367561256694 0.423331012939 0.472908056123} Si5 13 1
7 {} {0.338229766982 0.460705251735 0.5583782844} N2 14 1
7 {} {0.462714694275 0.555794260418 0.351918457957} N3 15 1
1 {} {0.196298347913 0.499796226693 0.372497625794} H1 16 1
1 {} {0.215883938286 0.579101310177 0.337757135249} H2 17 1
1 {} {0.24885792437 0.544297008835 0.143420094253} H3 18 1
1 {} {0.254318767755 0.374459669572 0.331500373199} H4 19 1
1 {} {0.29126817911 0.378548651815 0.239067590087} H5 20 1
1 {} {0.232817526404 0.380999395672 0.220933603449} H6 21 1
1 {} {0.103068370116 0.4635998754 0.165221361406} H7 22 1
1 {} {0.113836829609 0.439641324986 0.277505544381} H8 23 1
1 {} {0.151715015336 0.416991342202 0.191829653076} H9 24 1
1 {} {0.166994571714 0.585802120531 0.0959788688347} H10 25 1
1 {} {0.097568577245 0.585028825363 0.286405061694} H11 26 1
1 {} {0.369769053017 0.560914394095 0.259383026709} H12 27 1
1 {} {0.351973684027 0.599289614743 0.410109721743} H13 28 1
1 {} {0.466322419609 0.423816282344 0.400593576284} H14 29 1
1 {} {0.443963277589 0.457108057494 0.251281411093} H15 30 1
1 {} {0.33615235189 0.374037111666 0.432432697907} H16 31 1
1 {} {0.407103594784 0.388861737668 0.511942486297} H17 32 1
1 {} {0.306662841214 0.47732248761 0.54693791113} H18 33 1
1 {} {0.354098184896 0.491746356648 0.602050426394} H19 34 1
1 {} {0.487149075776 0.569665610951 0.308592083983} H20 35 1
1 {} {0.46763681768 0.578205359016 0.411952262639} H21 36 1
6 {} {0.653046489115 0.638074174435 0.498379230096} C4 37 1
14 {} {0.613484652511 0.57436959271 0.451411512371} Si6 38 1
14 {} {0.650329336487 0.724642108207 0.453361966081} Si7 39 1
8 {} {0.609579228528 0.582631849299 0.342040166855} O5 40 1
8 {} {0.633510382847 0.499473846055 0.475111002101} O6 41 1
6 {} {0.55701566154 0.579872919371 0.502639193442} C5 42 1
6 {} {0.602555209566 0.774911197313 0.498058100227} C6 43 1
8 {} {0.64676896123 0.713280814753 0.342916945156} O7 44 1
8 {} {0.697787073202 0.766373686035 0.469372671152} O8 45 1
14 {} {0.643313762238 0.421298679004 0.447212223766} Si8 46 1
7 {} {0.598003807796 0.369353087858 0.465813210709} N4 47 1
14 {} {0.578359910221 0.319693963589 0.376344051118} Si9 48 1
14 {} {0.572570178008 0.365097674086 0.570160557139} Si10 49 1
7 {} {0.609256006562 0.384927029842 0.658987305015} N5 50 1
7 {} {0.612594248523 0.257308352385 0.338502165566} N6 51 1
1 {} {0.648644309335 0.639378455448 0.571402213982} H22 52 1
1 {} {0.687172915363 0.619822307409 0.485910392833} H23 53 1
1 {} {0.622651336342 0.624105378101 0.319075161412} H24 54 1
1 {} {0.556872503266 0.571112446814 0.574902847771} H25 55 1
1 {} {0.535949862343 0.541595282953 0.471119844235} H26 56 1
1 {} {0.541766181474 0.62921523907 0.48986946647} H27 57 1
1 {} {0.601664141384 0.825364026325 0.468732419232} H28 58 1
1 {} {0.604621805971 0.780516417923 0.571032439675} H29 59 1
1 {} {0.570407815992 0.750789596069 0.483219253726} H30 60 1
1 {} {0.653939679136 0.750961310527 0.304711108842} H31 61 1
1 {} {0.697971955442 0.8012356241 0.514127303573} H32 62 1
1 {} {0.654675090626 0.416262400632 0.35063257734} H33 63 1
1 {} {0.682575375862 0.400961114864 0.502301976982} H34 64 1
1 {} {0.536436374132 0.288383930691 0.409860838401} H35 65 1
1 {} {0.570048347608 0.362970323153 0.297409809004} H36 66 1
1 {} {0.535632765254 0.414414479939 0.578887672672} H37 67 1
1 {} {0.556282127823 0.295729494508 0.583710246331} H38 68 1
1 {} {0.614544893271 0.432925389393 0.673331511158} H39 69 1
1 {} {0.635196278348 0.35563065332 0.671869112964} H40 70 1
1 {} {0.637500726165 0.268247947906 0.294185303443} H41 71 1
1 {} {0.622358902431 0.218742354649 0.379461692871} 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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@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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Criteria string {{}}
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IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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