./neb0_image04.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#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 {} {0.36365754935 0.561173948396 0.412909005837} C1 1 1
14 {} {0.340435278192 0.53461815022 0.523501673403} Si1 2 1
14 {} {0.425174006178 0.571424360326 0.408916643043} Si2 3 1
8 {} {0.35372225196 0.591427580039 0.599388613118} O1 4 1
8 {} {0.285582839747 0.532844287915 0.516324700424} O2 5 1
6 {} {0.359457660115 0.44940162928 0.558217043281} C2 6 1
6 {} {0.455844416853 0.490576849169 0.394006934001} C3 7 1
8 {} {0.438380131813 0.606229609591 0.507796529573} O3 8 1
8 {} {0.43801374892 0.622850487155 0.325657134957} O4 9 1
14 {} {0.235156183494 0.537471521681 0.557685253283} Si3 10 1
7 {} {0.21555564561 0.459537249702 0.59183395519} N1 11 1
14 {} {0.193166806032 0.4512161412 0.699281126113} Si4 12 1
14 {} {0.216052751763 0.391815075566 0.516789539521} Si5 13 1
7 {} {0.209997879157 0.412767013726 0.406273049826} N2 14 1
7 {} {0.142737032331 0.490120819036 0.71968494255} N3 15 1
1 {} {0.353803772448 0.525460881319 0.360499590921} H1 16 1
1 {} {0.348265526283 0.609633438559 0.395814484846} H2 17 1
1 {} {0.383649112667 0.60966001271 0.589852566053} H3 18 1
1 {} {0.350769485307 0.41087290774 0.508832005064} H4 19 1
1 {} {0.343695842879 0.435582580083 0.621862511444} H5 20 1
1 {} {0.39578151213 0.448165048526 0.568278250274} H6 21 1
1 {} {0.491888906961 0.500004253142 0.39116952049} H7 22 1
1 {} {0.446231960302 0.466357729849 0.33097201712} H8 23 1
1 {} {0.449385619185 0.455240845465 0.448619198218} H9 24 1
1 {} {0.46936558863 0.619761518116 0.513479230407} H10 25 1
1 {} {0.469842532392 0.622346892883 0.31236703265} H11 26 1
1 {} {0.233640577549 0.581898082876 0.637827656794} H12 27 1
1 {} {0.20634908327 0.565744573031 0.485939706333} H13 28 1
1 {} {0.186560763146 0.378078899821 0.713607354563} H14 29 1
1 {} {0.224752925722 0.480409104685 0.765331691588} H15 30 1
1 {} {0.259342654599 0.35516420511 0.522680560222} H16 31 1
1 {} {0.178427495956 0.347281223715 0.543528760566} H17 32 1
1 {} {0.237031262568 0.427651832674 0.370502366295} H18 33 1
1 {} {0.182081189946 0.436480683042 0.384327396416} H19 34 1
1 {} {0.141974317487 0.539769587213 0.734476685968} H20 35 1
1 {} {0.114713859171 0.476365797902 0.686125736111} H21 36 1
6 {} {0.627555145215 0.631474444337 0.350067278829} C4 37 1
14 {} {0.584313976829 0.569438689089 0.387677189434} Si6 38 1
14 {} {0.621664444881 0.719994492103 0.386581857783} Si7 39 1
8 {} {0.53497508998 0.607772560961 0.382432223586} O5 40 1
8 {} {0.584116214274 0.50499398142 0.320229442212} O6 41 1
6 {} {0.594829469069 0.537059185246 0.502482413018} C5 42 1
6 {} {0.639532903178 0.736935879707 0.503860763327} C6 43 1
8 {} {0.566761955586 0.734868077114 0.375404719033} O7 44 1
8 {} {0.648983386169 0.769666102623 0.31653161697} O8 45 1
14 {} {0.578067206222 0.444308189371 0.247710093296} Si8 46 1
7 {} {0.590655925123 0.366113379663 0.29083393294} N4 47 1
14 {} {0.547099942737 0.309685496642 0.314072093516} Si9 48 1
14 {} {0.645280686229 0.340791856512 0.315882746716} Si10 49 1
7 {} {0.686229051958 0.387018333126 0.26458552617} N5 50 1
7 {} {0.523226295163 0.266492964116 0.226930149548} N6 51 1
1 {} {0.661041864442 0.613332567546 0.368339075018} H22 52 1
1 {} {0.626414084514 0.632176581456 0.276444398028} H23 53 1
1 {} {0.538723448467 0.656862862629 0.378166033033} H24 54 1
1 {} {0.626842446722 0.510281548419 0.505760038404} H25 55 1
1 {} {0.568544621465 0.501724865272 0.522467617998} H26 56 1
1 {} {0.595662598238 0.577594944132 0.552079574453} H27 57 1
1 {} {0.634191760029 0.789690671775 0.522063880138} H28 58 1
1 {} {0.6750971637 0.725492143513 0.513444588709} H29 59 1
1 {} {0.620448504151 0.706323785714 0.551427920224} H30 60 1
1 {} {0.555888012024 0.780456845643 0.372132526671} H31 61 1
1 {} {0.666998255491 0.805173483846 0.341567280751} H32 62 1
1 {} {0.530485215218 0.441989147468 0.218759111295} H33 63 1
1 {} {0.607307622208 0.460152328881 0.170238673612} H34 64 1
1 {} {0.567008394126 0.258897073932 0.375248672061} H35 65 1
1 {} {0.510212927338 0.347529171368 0.357242622911} H36 66 1
1 {} {0.654573729051 0.346816921231 0.413324864673} H37 67 1
1 {} {0.649141310607 0.26938312508 0.287642315877} H38 68 1
1 {} {0.699758923734 0.427653734426 0.294925227912} H39 69 1
1 {} {0.689276011416 0.38983643046 0.197199928769} H40 70 1
1 {} {0.500885344944 0.289525717254 0.186284788817} H41 71 1
1 {} {0.540640226923 0.231023856921 0.193149955977} 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}}}
@end
@data
{a b c A B G} {0 0 0} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
56 41 0 0
50 47 0 0
2 0 0 0
58 42 0 0
44 38 0 0
70 50 0 0
69 49 0 0
34 14 0 0
48 46 0 0
52 36 0 0
6 2 0 0
49 48 0 0
62 45 0 0
21 6 0 0
7 2 0 0
22 6 0 0
8 2 0 0
27 9 0 0
33 13 0 0
37 36 0 0
23 6 0 0
59 42 0 0
12 10 0 0
54 41 0 0
51 36 0 0
61 44 0 0
16 0 0 0
20 5 0 0
19 5 0 0
13 12 0 0
1 0 0 0
43 38 0 0
10 9 0 0
68 49 0 0
53 39 0 0
3 1 0 0
47 46 0 0
60 43 0 0
4 1 0 0
18 5 0 0
5 1 0 0
67 48 0 0
26 9 0 0
32 13 0 0
46 45 0 0
17 3 0 0
11 10 0 0
9 4 0 0
15 0 0 0
25 8 0 0
31 12 0 0
42 38 0 0
64 47 0 0
24 7 0 0
29 11 0 0
40 37 0 0
39 37 0 0
41 37 0 0
66 48 0 0
57 42 0 0
38 36 0 0
65 47 0 0
30 12 0 0
28 11 0 0
71 50 0 0
45 40 0 0
35 14 0 0
55 41 0 0
14 11 0 0
63 45 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 56 41 {0 0 0} 0
1 47 50 {0 0 0} 0
2 0 2 {0 0 0} 0
3 58 42 {0 0 0} 0
4 38 44 {0 0 0} 0
5 50 70 {0 0 0} 0
6 49 69 {0 0 0} 0
7 14 34 {0 0 0} 0
8 46 48 {0 0 0} 0
9 36 52 {0 0 0} 0
10 2 6 {0 0 0} 0
11 48 49 {0 0 0} 0
12 45 62 {0 0 0} 0
13 21 6 {0 0 0} 0
14 7 2 {0 0 0} 0
15 22 6 {0 0 0} 0
16 8 2 {0 0 0} 0
17 9 27 {0 0 0} 0
18 13 33 {0 0 0} 0
19 36 37 {0 0 0} 0
20 23 6 {0 0 0} 0
21 59 42 {0 0 0} 0
22 10 12 {0 0 0} 0
23 41 54 {0 0 0} 0
24 51 36 {0 0 0} 0
25 44 61 {0 0 0} 0
26 0 16 {0 0 0} 0
27 5 20 {0 0 0} 0
28 5 19 {0 0 0} 0
29 12 13 {0 0 0} 0
30 0 1 {0 0 0} 0
31 38 43 {0 0 0} 0
32 10 9 {0 0 0} 0
33 49 68 {0 0 0} 0
34 39 53 {0 0 0} 0
35 3 1 {0 0 0} 0
36 46 47 {0 0 0} 0
37 43 60 {0 0 0} 0
38 4 1 {0 0 0} 0
39 18 5 {0 0 0} 0
40 1 5 {0 0 0} 0
41 48 67 {0 0 0} 0
42 9 26 {0 0 0} 0
43 13 32 {0 0 0} 0
44 45 46 {0 0 0} 0
45 3 17 {0 0 0} 0
46 10 11 {0 0 0} 0
47 4 9 {0 0 0} 0
48 15 0 {0 0 0} 0
49 8 25 {0 0 0} 0
50 12 31 {0 0 0} 0
51 38 42 {0 0 0} 0
52 64 47 {0 0 0} 0
53 7 24 {0 0 0} 0
54 11 29 {0 0 0} 0
55 40 37 {0 0 0} 0
56 39 37 {0 0 0} 0
57 37 41 {0 0 0} 0
58 66 48 {0 0 0} 0
59 42 57 {0 0 0} 0
60 38 36 {0 0 0} 0
61 65 47 {0 0 0} 0
62 30 12 {0 0 0} 0
63 28 11 {0 0 0} 0
64 50 71 {0 0 0} 0
65 45 40 {0 0 0} 0
66 14 35 {0 0 0} 0
67 55 41 {0 0 0} 0
68 11 14 {0 0 0} 0
69 63 45 {0 0 0} 0
@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end