iterations/neb0_image03_iter44.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 {} {0.207946223957 0.528249016147 0.313997369127} C1 1 1
14 {} {0.261681875204 0.490910855065 0.272410146336} Si1 2 1
14 {} {0.161304645097 0.536560321994 0.233034915375} Si2 3 1
8 {} {0.273909521344 0.52260607176 0.173581929507} O1 4 1
8 {} {0.301965375478 0.511501965068 0.342622085306} O2 5 1
6 {} {0.259611441764 0.397818508419 0.265858101119} C2 6 1
6 {} {0.129521740591 0.457071669338 0.215350223946} C3 7 1
8 {} {0.185749608341 0.562616508841 0.138832603848} O3 8 1
8 {} {0.126124985375 0.597544054299 0.261123475607} O4 9 1
14 {} {0.353299619111 0.540736921139 0.348988393408} Si3 10 1
7 {} {0.387900065699 0.477635604001 0.390408909095} N1 11 1
14 {} {0.441803442493 0.475309621132 0.34753770814} Si4 12 1
14 {} {0.367597881435 0.423179385547 0.473040731264} Si5 13 1
7 {} {0.338216508213 0.460726221751 0.558457323843} N2 14 1
7 {} {0.462626769111 0.555728497049 0.351997006864} N3 15 1
1 {} {0.196274255655 0.499708180256 0.37244587244} H1 16 1
1 {} {0.21591535688 0.5791388054 0.337760009091} H2 17 1
1 {} {0.248886259094 0.544448624028 0.1433293194} H3 18 1
1 {} {0.254387293535 0.37446127123 0.331343003909} H4 19 1
1 {} {0.291273491308 0.378595948712 0.239142975174} H5 20 1
1 {} {0.232847182427 0.381063067536 0.220953956505} H6 21 1
1 {} {0.103053963602 0.463602920332 0.165232866087} H7 22 1
1 {} {0.113857201957 0.439612977111 0.277587819564} H8 23 1
1 {} {0.151769456473 0.417011232121 0.19187967464} H9 24 1
1 {} {0.167014004552 0.585745726354 0.0960897796997} H10 25 1
1 {} {0.0975851073671 0.585076817023 0.286422364526} H11 26 1
1 {} {0.369751526213 0.560822894993 0.259543979628} H12 27 1
1 {} {0.352038055282 0.599280434247 0.409975293854} H13 28 1
1 {} {0.466321966241 0.423819054917 0.400780911091} H14 29 1
1 {} {0.444106187209 0.457321849759 0.251403221892} H15 30 1
1 {} {0.336221254398 0.374149393008 0.432436173582} H16 31 1
1 {} {0.407114861075 0.388868857386 0.511863217073} H17 32 1
1 {} {0.306686524861 0.477403294474 0.547047588659} H18 33 1
1 {} {0.354109441858 0.49175632682 0.602080676796} H19 34 1
1 {} {0.487152282714 0.56976453006 0.308934055447} H20 35 1
1 {} {0.467793967632 0.578098151038 0.411920839212} H21 36 1
6 {} {0.652879297421 0.638079506704 0.498314026738} C4 37 1
14 {} {0.613510334885 0.574213294166 0.451339530222} Si6 38 1
14 {} {0.650290053551 0.72453747853 0.453361038246} Si7 39 1
8 {} {0.609534546222 0.582592998445 0.34167373227} O5 40 1
8 {} {0.63347293216 0.499560086646 0.474974900015} O6 41 1
6 {} {0.557031101414 0.580099709002 0.502643302635} C5 42 1
6 {} {0.602532076454 0.774908345621 0.498177823707} C6 43 1
8 {} {0.646853873027 0.713208431353 0.342830178392} O7 44 1
8 {} {0.69770496111 0.766241574101 0.469321590349} O8 45 1
14 {} {0.643303835806 0.421409102068 0.447560182899} Si8 46 1
7 {} {0.597931250342 0.369056861219 0.465212819738} N4 47 1
14 {} {0.578370575941 0.319818582838 0.376864068357} Si9 48 1
14 {} {0.57285254713 0.365387638998 0.571077384221} Si10 49 1
7 {} {0.608701954225 0.384559923133 0.658185515475} N5 50 1
7 {} {0.612774230708 0.257101061634 0.338386242481} N6 51 1
1 {} {0.648514103864 0.639260056738 0.571334666399} H22 52 1
1 {} {0.687002214185 0.619775603427 0.485830744057} H23 53 1
1 {} {0.622704184237 0.624187468654 0.318898687474} H24 54 1
1 {} {0.556616285842 0.57103466952 0.574987116108} H25 55 1
1 {} {0.536239164365 0.541681900934 0.470772231946} H26 56 1
1 {} {0.541808920326 0.629244207995 0.489816451215} H27 57 1
1 {} {0.601633197421 0.825334468398 0.46870003835} H28 58 1
1 {} {0.604523314007 0.780526410381 0.571192885444} H29 59 1
1 {} {0.570383093117 0.750852297724 0.483269832143} H30 60 1
1 {} {0.653904121319 0.751010767403 0.304611420547} H31 61 1
1 {} {0.697945999053 0.801102571375 0.513961034507} H32 62 1
1 {} {0.654640162146 0.416296818976 0.350444503832} H33 63 1
1 {} {0.682552312933 0.401026332246 0.50221855165} H34 64 1
1 {} {0.536432256277 0.28835218019 0.40962812827} H35 65 1
1 {} {0.570014926367 0.362880435603 0.297281489294} H36 66 1
1 {} {0.535608733046 0.414558125831 0.578861818606} H37 67 1
1 {} {0.556234968139 0.295569912941 0.583658405091} H38 68 1
1 {} {0.61467611984 0.433011819513 0.673246605913} H39 69 1
1 {} {0.635320682712 0.355682091682 0.671967490741} H40 70 1
1 {} {0.637431504633 0.268258174481 0.294319866618} H41 71 1
1 {} {0.622328747467 0.218936282724 0.3794692265} 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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end