iterations/neb0_image04_iter23.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_image04
@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 {} {0.210303710148 0.527763007532 0.318239906658} C1 1 1
14 {} {0.264215524057 0.490750811412 0.276437307874} Si1 2 1
14 {} {0.163612544949 0.536236771667 0.237266425313} Si2 3 1
8 {} {0.276783441535 0.523749181618 0.178559437503} O1 4 1
8 {} {0.304175957552 0.511076346625 0.34736322655} O2 5 1
6 {} {0.26225436343 0.397573808523 0.269447349368} C2 6 1
6 {} {0.132059643883 0.456537848525 0.21954596217} C3 7 1
8 {} {0.188098035248 0.562086551303 0.142967438638} O3 8 1
8 {} {0.128265049361 0.59733738545 0.264274796352} O4 9 1
14 {} {0.355654450544 0.539998074925 0.352527738063} Si3 10 1
7 {} {0.390341594475 0.477046263728 0.394205935991} N1 11 1
14 {} {0.444660574401 0.475357266737 0.352962220273} Si4 12 1
14 {} {0.370032865365 0.422844379473 0.47697628025} Si5 13 1
7 {} {0.340899285277 0.460654706898 0.562354547294} N2 14 1
7 {} {0.466242436214 0.555325116218 0.358485308295} N3 15 1
1 {} {0.198685013785 0.49914877655 0.376711488546} H1 16 1
1 {} {0.218152859583 0.578599421716 0.342403521338} H2 17 1
1 {} {0.251285066219 0.543987245725 0.147858411857} H3 18 1
1 {} {0.257092610477 0.374568303358 0.335271159425} H4 19 1
1 {} {0.293972060005 0.378536489893 0.24268718104} H5 20 1
1 {} {0.235481017727 0.380495721349 0.224736408599} H6 21 1
1 {} {0.105548869889 0.462747093519 0.169482822599} H7 22 1
1 {} {0.116517552164 0.438805935872 0.281725972503} H8 23 1
1 {} {0.154453565944 0.416722344773 0.195923070809} H9 24 1
1 {} {0.169590760488 0.585195560115 0.0997811281608} H10 25 1
1 {} {0.0998703917348 0.584975321807 0.290303135087} H11 26 1
1 {} {0.372077104643 0.559967578264 0.262676828643} H12 27 1
1 {} {0.354552762071 0.598847635267 0.413610085618} H13 28 1
1 {} {0.468878767109 0.423239452931 0.405767599543} H14 29 1
1 {} {0.446932829472 0.457950381692 0.256258810225} H15 30 1
1 {} {0.338578070372 0.373702027439 0.436649962022} H16 31 1
1 {} {0.40953154144 0.388603421422 0.516181572681} H17 32 1
1 {} {0.309286115927 0.477137061342 0.551377638923} H18 33 1
1 {} {0.356903040237 0.491067183867 0.606337577256} H19 34 1
1 {} {0.489642214537 0.569989792603 0.313350326502} H20 35 1
1 {} {0.47200860609 0.577428852156 0.418487560477} H21 36 1
6 {} {0.65000007156 0.638134672381 0.494395411293} C4 37 1
14 {} {0.610591260214 0.5742996456 0.446674988164} Si6 38 1
14 {} {0.647543483104 0.724740828443 0.449516983184} Si7 39 1
8 {} {0.607956958319 0.582578283682 0.337003431816} O5 40 1
8 {} {0.630206679515 0.49951461889 0.470815718334} O6 41 1
6 {} {0.55370138427 0.58048794123 0.49634415735} C5 42 1
6 {} {0.599960481498 0.775196513063 0.494250241526} C6 43 1
8 {} {0.64332435085 0.713927343386 0.339059198206} O7 44 1
8 {} {0.695147960358 0.766136063891 0.46520045801} O8 45 1
14 {} {0.640745865702 0.421604501308 0.442942454629} Si8 46 1
7 {} {0.595380556588 0.369454722539 0.461017733623} N4 47 1
14 {} {0.575840386238 0.320231563171 0.372470318105} Si9 48 1
14 {} {0.570708839622 0.366097902361 0.567529500743} Si10 49 1
7 {} {0.605925505316 0.384863747495 0.65446171753} N5 50 1
7 {} {0.610854397538 0.257519287035 0.33515516574} N6 51 1
1 {} {0.645793422937 0.639598706294 0.567461752368} H22 52 1
1 {} {0.684052468387 0.61936786902 0.481952082687} H23 53 1
1 {} {0.620405701553 0.624816944064 0.315042948848} H24 54 1
1 {} {0.553663851165 0.570603534606 0.568460120809} H25 55 1
1 {} {0.532026334732 0.543139908138 0.464468259405} H26 56 1
1 {} {0.539033195299 0.630266705431 0.484945898816} H27 57 1
1 {} {0.599206842065 0.825621598204 0.464860460006} H28 58 1
1 {} {0.602016820034 0.780710873404 0.567195736433} H29 59 1
1 {} {0.567887119843 0.751047795708 0.479086815785} H30 60 1
1 {} {0.651277201667 0.75134744229 0.301096145489} H31 61 1
1 {} {0.695510834904 0.801146522615 0.509857419426} H32 62 1
1 {} {0.652266589604 0.416583379582 0.34619060639} H33 63 1
1 {} {0.679932024493 0.40124429918 0.497734936358} H34 64 1
1 {} {0.53406187382 0.288224479676 0.405326907299} H35 65 1
1 {} {0.567657247767 0.363067220372 0.292893914369} H36 66 1
1 {} {0.533503611043 0.41547188143 0.573788211116} H37 67 1
1 {} {0.553541740826 0.296648504996 0.579191473466} H38 68 1
1 {} {0.612508648249 0.433471561082 0.669365157352} H39 69 1
1 {} {0.632960590178 0.355791329537 0.66759161863} H40 70 1
1 {} {0.635463662455 0.268577211822 0.290891458987} H41 71 1
1 {} {0.62037958703 0.219714415931 0.376372587241} 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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
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@end
@data
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