iterations/neb0_image03_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_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 {} {0.208258783027 0.528111458849 0.313656087277} C1 1 1
14 {} {0.261769470997 0.490309298802 0.271880662129} Si1 2 1
14 {} {0.161420775404 0.536633484982 0.23313256057} Si2 3 1
8 {} {0.273909652899 0.52109366779 0.172446837118} O1 4 1
8 {} {0.302005547587 0.511929039795 0.342228372569} O2 5 1
6 {} {0.259503608176 0.397236583289 0.266417977454} C2 6 1
6 {} {0.129532978319 0.457254751188 0.215258937209} C3 7 1
8 {} {0.185646362771 0.562913383517 0.138801790193} O3 8 1
8 {} {0.126259301949 0.597589493177 0.261854832058} O4 9 1
14 {} {0.353203463702 0.540794932778 0.348840718452} Si3 10 1
7 {} {0.387774712503 0.477510448066 0.390184552009} N1 11 1
14 {} {0.441472728984 0.475098714675 0.346367837447} Si4 12 1
14 {} {0.367581930698 0.423077062404 0.472881351837} Si5 13 1
7 {} {0.338129469772 0.460503022955 0.558255046282} N2 14 1
7 {} {0.461849444946 0.555792891615 0.349152985389} N3 15 1
1 {} {0.196567909678 0.500082921154 0.372553126075} H1 16 1
1 {} {0.216135833135 0.579027330282 0.337288905031} H2 17 1
1 {} {0.248967133371 0.543664202483 0.143392034531} H3 18 1
1 {} {0.254029855986 0.374019340056 0.331979644946} H4 19 1
1 {} {0.291098494668 0.377865368761 0.239507368727} H5 20 1
1 {} {0.23268270282 0.380784782449 0.22127684323} H6 21 1
1 {} {0.103140921958 0.463973496166 0.165032757379} H7 22 1
1 {} {0.113690018172 0.439996224956 0.277389253518} H8 23 1
1 {} {0.151480638307 0.416832848589 0.19184130965} H9 24 1
1 {} {0.166934202594 0.586063313057 0.0960698859018} H10 25 1
1 {} {0.0977574417743 0.584566470622 0.286658675475} H11 26 1
1 {} {0.37002046395 0.561530612976 0.259673475347} H12 27 1
1 {} {0.351825885553 0.599035529648 0.410797552149} H13 28 1
1 {} {0.466451502868 0.423950114167 0.399422707934} H14 29 1
1 {} {0.443222445996 0.45542783006 0.250516334157} H15 30 1
1 {} {0.336238500463 0.373851302366 0.432523965574} H16 31 1
1 {} {0.407106372339 0.388830217798 0.511945415701} H17 32 1
1 {} {0.306661180324 0.476804630548 0.546555352989} H18 33 1
1 {} {0.353841901914 0.491816657893 0.601808327597} H19 34 1
1 {} {0.487161294147 0.568819622283 0.307569611967} H20 35 1
1 {} {0.465484329852 0.578947512688 0.409183533117} H21 36 1
6 {} {0.653750948313 0.638630244006 0.498374961776} C4 37 1
14 {} {0.6140406243 0.574446874968 0.452670137205} Si6 38 1
14 {} {0.650715517012 0.725162487281 0.453208837792} Si7 39 1
8 {} {0.608705276666 0.583001234989 0.343255506753} O5 40 1
8 {} {0.634135935943 0.499869267254 0.475220411841} O6 41 1
6 {} {0.557588025539 0.579782642736 0.504613354875} C5 42 1
6 {} {0.602623310038 0.775105810361 0.497457294107} C6 43 1
8 {} {0.647211965827 0.713258137079 0.342832543292} O7 44 1
8 {} {0.697875043745 0.767462449026 0.469577790559} O8 45 1
14 {} {0.643524067785 0.421592865388 0.447832032885} Si8 46 1
7 {} {0.597907910103 0.36945951916 0.465033667222} N4 47 1
14 {} {0.578067632376 0.320322380866 0.376772836239} Si9 48 1
14 {} {0.573082706593 0.365323052696 0.57167794656} Si10 49 1
7 {} {0.608556675515 0.384652851943 0.657442015726} N5 50 1
7 {} {0.612422247897 0.257146791415 0.337559197294} N6 51 1
1 {} {0.64934616397 0.639965110536 0.571391049844} H22 52 1
1 {} {0.688054406102 0.620711272312 0.485955654408} H23 53 1
1 {} {0.622294308343 0.623990619829 0.319278176631} H24 54 1
1 {} {0.558166891329 0.572116863985 0.577207560124} H25 55 1
1 {} {0.536789438826 0.540427473226 0.474779085419} H26 56 1
1 {} {0.541905796647 0.6282661395 0.49083137006} H27 57 1
1 {} {0.601611719393 0.825613217327 0.468387547015} H28 58 1
1 {} {0.60488327047 0.780709040224 0.570355646844} H29 59 1
1 {} {0.570488027462 0.750873473594 0.482957049403} H30 60 1
1 {} {0.654118720402 0.751042624634 0.304297209697} H31 61 1
1 {} {0.697935162366 0.801954522916 0.514439791385} H32 62 1
1 {} {0.654655691331 0.416229825113 0.350750058589} H33 63 1
1 {} {0.68260213922 0.400901635431 0.502511400404} H34 64 1
1 {} {0.536341260208 0.289052145947 0.41050990329} H35 65 1
1 {} {0.569915335925 0.363698692413 0.297520677747} H36 66 1
1 {} {0.535144591205 0.413579831256 0.579457171435} H37 67 1
1 {} {0.556413773192 0.295305547315 0.58388523169} H38 68 1
1 {} {0.614202993912 0.433726794836 0.673762209549} H39 69 1
1 {} {0.635361304528 0.355548783988 0.672033926167} H40 70 1
1 {} {0.636774906126 0.268209752846 0.29366359209} H41 71 1
1 {} {0.621646985271 0.218424126155 0.377958609827} 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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@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
UseColor int 0
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@data
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