iterations/neb0_image07_iter62.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 {} {0.221543493594 0.525799456582 0.336929486487} C1 1 1
14 {} {0.274382374862 0.488052177869 0.294885554749} Si1 2 1
14 {} {0.175212077141 0.534680931912 0.256949846677} Si2 3 1
8 {} {0.288037642188 0.518001073259 0.195945969244} O1 4 1
8 {} {0.309794803846 0.513935356421 0.371316675802} O2 5 1
6 {} {0.274465288626 0.394931678054 0.290279057661} C2 6 1
6 {} {0.144376246443 0.454507615493 0.23902805127} C3 7 1
8 {} {0.19995121858 0.561980112684 0.163831129101} O3 8 1
8 {} {0.139711733309 0.594575155268 0.286271742935} O4 9 1
14 {} {0.362024383956 0.535082654839 0.370153823005} Si3 10 1
7 {} {0.394403005821 0.466932051851 0.401525826476} N1 11 1
14 {} {0.443284526109 0.468491992121 0.342019409327} Si4 12 1
14 {} {0.379856573146 0.417820261297 0.494518668531} Si5 13 1
7 {} {0.352874362804 0.457696022411 0.580809942846} N2 14 1
7 {} {0.445977770503 0.552243962147 0.319055750408} N3 15 1
1 {} {0.210910495344 0.497333940458 0.396051383295} H1 16 1
1 {} {0.230963579522 0.576016762565 0.360847878573} H2 17 1
1 {} {0.263685341127 0.541552213237 0.166004787764} H3 18 1
1 {} {0.269150570323 0.371769161834 0.355905468294} H4 19 1
1 {} {0.306215574177 0.375955083139 0.263590321794} H5 20 1
1 {} {0.247871604075 0.377645048265 0.245112964796} H6 21 1
1 {} {0.117859107856 0.460712186968 0.189052572807} H7 22 1
1 {} {0.128846226958 0.437538524227 0.301628745986} H8 23 1
1 {} {0.166584254169 0.414259619255 0.216035700206} H9 24 1
1 {} {0.180965219697 0.583908413489 0.119662770826} H10 25 1
1 {} {0.111525505321 0.580459159798 0.31226131918} H11 26 1
1 {} {0.375805888738 0.556103396804 0.279099897302} H12 27 1
1 {} {0.368219218817 0.593447954249 0.432038203481} H13 28 1
1 {} {0.480557289541 0.448796529171 0.399371965895} H14 29 1
1 {} {0.446554807944 0.423001690057 0.260797160548} H15 30 1
1 {} {0.348474171103 0.365150190081 0.46519169026} H16 31 1
1 {} {0.420447389616 0.387279974941 0.534460836659} H17 32 1
1 {} {0.321327551592 0.474675997322 0.57256877762} H18 33 1
1 {} {0.368481074854 0.487985161156 0.625497248982} H19 34 1
1 {} {0.477279958874 0.573316289598 0.31797408127} H20 35 1
1 {} {0.428241874718 0.587015276 0.340872304928} H21 36 1
6 {} {0.654039637249 0.644007614553 0.475350759903} C4 37 1
14 {} {0.610971090494 0.57769153272 0.442619492838} Si6 38 1
14 {} {0.64060759015 0.729512292805 0.428815377377} Si7 39 1
8 {} {0.589031455515 0.589452484521 0.342206698255} O5 40 1
8 {} {0.631110541205 0.501791886939 0.452025062254} O6 41 1
6 {} {0.564313847971 0.580623311534 0.522625478265} C5 42 1
6 {} {0.589554842891 0.775358307105 0.473855429591} C6 43 1
8 {} {0.632888921853 0.717833384265 0.319100661744} O7 44 1
8 {} {0.684280809389 0.780804895814 0.439229391218} O8 45 1
14 {} {0.631536369023 0.422785568181 0.424058516617} Si8 46 1
7 {} {0.583993854779 0.374051046746 0.441772596482} N4 47 1
14 {} {0.563815499304 0.322779107242 0.353302633471} Si9 48 1
14 {} {0.55932548808 0.367491317694 0.547367493708} Si10 49 1
7 {} {0.595783001517 0.386165018701 0.635664456509} N5 50 1
7 {} {0.5977511028 0.259967347089 0.314234328991} N6 51 1
1 {} {0.64780680751 0.647342679208 0.548022152258} H22 52 1
1 {} {0.690592396182 0.638972112871 0.472343975036} H23 53 1
1 {} {0.601650704873 0.623907534333 0.303733624189} H24 54 1
1 {} {0.573536235675 0.597238594258 0.58740183646} H25 55 1
1 {} {0.549794052776 0.529494883765 0.527727038144} H26 56 1
1 {} {0.537039052975 0.609057806196 0.496647155548} H27 57 1
1 {} {0.587811575842 0.825979326096 0.444429239639} H28 58 1
1 {} {0.590393969771 0.78266165191 0.546534134239} H29 59 1
1 {} {0.557097430047 0.752086604994 0.458498622656} H30 60 1
1 {} {0.638363150065 0.753911812239 0.277530497629} H31 61 1
1 {} {0.684503856674 0.809188628223 0.490648000555} H32 62 1
1 {} {0.640258232244 0.416380114214 0.326125337081} H33 63 1
1 {} {0.669619211841 0.397611562145 0.477844771302} H34 64 1
1 {} {0.521938557877 0.290228813811 0.385858280608} H35 65 1
1 {} {0.55526937155 0.36575561345 0.272948777602} H36 66 1
1 {} {0.522812228211 0.416550110844 0.560164387962} H37 67 1
1 {} {0.541952671237 0.297962071368 0.559442892638} H38 68 1
1 {} {0.600354326873 0.434599256791 0.651652756512} H39 69 1
1 {} {0.622888191814 0.35825720862 0.649515787418} H40 70 1
1 {} {0.62232893935 0.270543708081 0.269464629309} H41 71 1
1 {} {0.606800619972 0.22060454627 0.353498638514} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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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 {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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