iterations/neb0_image03_iter26.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 {} {0.207725070441 0.528227132679 0.314041914872} C1 1 1
14 {} {0.261640299133 0.491198271709 0.272243443448} Si1 2 1
14 {} {0.161042975799 0.536697985387 0.233052044277} Si2 3 1
8 {} {0.274163136116 0.52411670998 0.174280910843} O1 4 1
8 {} {0.301611822872 0.51149524647 0.343062707542} O2 5 1
6 {} {0.259627516545 0.398024994491 0.265293892674} C2 6 1
6 {} {0.129449701172 0.457024199606 0.21528520939} C3 7 1
8 {} {0.185528499359 0.562549586074 0.138766947538} O3 8 1
8 {} {0.125720488754 0.597836833121 0.260127096368} O4 9 1
14 {} {0.353121233613 0.540465548465 0.348395817152} Si3 10 1
7 {} {0.387818844184 0.4775203702 0.390031620407} N1 11 1
14 {} {0.44214920947 0.475885619084 0.348787215849} Si4 12 1
14 {} {0.367440125433 0.423344729593 0.472769530718} Si5 13 1
7 {} {0.338290615817 0.461081736933 0.55815048439} N2 14 1
7 {} {0.463905426559 0.555750097306 0.354605874252} N3 15 1
1 {} {0.196091199976 0.499636556674 0.372503752469} H1 16 1
1 {} {0.215571035403 0.579084974442 0.338136469504} H2 17 1
1 {} {0.248702655917 0.544472539962 0.143613364725} H3 18 1
1 {} {0.254470138879 0.374992318858 0.331106074552} H4 19 1
1 {} {0.291352757745 0.378998030812 0.238520322858} H5 20 1
1 {} {0.232862113251 0.380992925164 0.220551059681} H6 21 1
1 {} {0.102942684383 0.463260399383 0.165232618187} H7 22 1
1 {} {0.113899143863 0.439321551963 0.277480457668} H8 23 1
1 {} {0.151838823858 0.417181242799 0.191697937938} H9 24 1
1 {} {0.166998077079 0.585664460892 0.0956309484451} H10 25 1
1 {} {0.0973090487536 0.585452820675 0.286078541869} H11 26 1
1 {} {0.369513046564 0.560500406277 0.258539932599} H12 27 1
1 {} {0.351952892335 0.599343765208 0.409472563457} H13 28 1
1 {} {0.466277296424 0.4235970549 0.401525848122} H14 29 1
1 {} {0.44432291365 0.458424451196 0.252013154013} H15 30 1
1 {} {0.335996172837 0.374176862274 0.432419722215} H16 31 1
1 {} {0.406935156548 0.389055794271 0.511958571831} H17 32 1
1 {} {0.306690906009 0.477594476878 0.54713744104} H18 33 1
1 {} {0.354283507675 0.491573944486 0.602097616552} H19 34 1
1 {} {0.487105305889 0.57048638729 0.309115441277} H20 35 1
1 {} {0.469613923066 0.577890320402 0.41459706812} H21 36 1
6 {} {0.652580169197 0.637663854781 0.498599210055} C4 37 1
14 {} {0.613121082727 0.573863244347 0.450826735644} Si6 38 1
14 {} {0.65017741685 0.724307018015 0.453730178215} Si7 39 1
8 {} {0.610528659179 0.582131083587 0.34118908022} O5 40 1
8 {} {0.632863984254 0.499081898638 0.475027092425} O6 41 1
6 {} {0.556157615092 0.579911012783 0.500368346552} C5 42 1
6 {} {0.602573295591 0.774720625586 0.498474624887} C6 43 1
8 {} {0.646044368942 0.713418648769 0.343238953291} O7 44 1
8 {} {0.697773181579 0.765682320234 0.469451307117} O8 45 1
14 {} {0.643323794502 0.421155291886 0.447098458794} Si8 46 1
7 {} {0.598023255957 0.369038671763 0.465490223422} N4 47 1
14 {} {0.578436802999 0.319655368485 0.376616601315} Si9 48 1
14 {} {0.573161454537 0.36551858454 0.5713391841} Si10 49 1
7 {} {0.608676393804 0.384463741509 0.6587320457} N5 50 1
7 {} {0.613330869142 0.257081066411 0.339270495221} N6 51 1
1 {} {0.648394370751 0.639136344107 0.571669465715} H22 52 1
1 {} {0.686644601396 0.618949349271 0.486136070239} H23 53 1
1 {} {0.622999444615 0.624345996837 0.319204541923} H24 54 1
1 {} {0.55618109594 0.570126987399 0.572501234568} H25 55 1
1 {} {0.534347574011 0.542707698517 0.468491653393} H26 56 1
1 {} {0.54156737325 0.629772860185 0.489112202249} H27 57 1
1 {} {0.601795909365 0.825136433538 0.469070181546} H28 58 1
1 {} {0.604611663952 0.7802596906 0.57141733409} H29 59 1
1 {} {0.570491129434 0.750577087771 0.48332335561} H30 60 1
1 {} {0.65388788233 0.75089473117 0.305248127083} H31 61 1
1 {} {0.698092089159 0.800699229751 0.514055381445} H32 62 1
1 {} {0.654836690503 0.41611653491 0.350445921345} H33 63 1
1 {} {0.682528932725 0.400801188838 0.501986839615} H34 64 1
1 {} {0.53663289619 0.287823299072 0.409608556557} H35 65 1
1 {} {0.570240496347 0.362618198313 0.297198007672} H36 66 1
1 {} {0.536067662199 0.414954443958 0.578122115422} H37 67 1
1 {} {0.556160836355 0.296122049174 0.583504800045} H38 68 1
1 {} {0.615042988833 0.432951991311 0.673565278829} H39 69 1
1 {} {0.6354948577 0.355377082563 0.671825503115} H40 70 1
1 {} {0.637999921212 0.268129390027 0.295035946647} H41 71 1
1 {} {0.622923338688 0.21918954762 0.380509441143} 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}}}
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@data
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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