./transitionstate_initial.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title transitionstate
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.848358555728 0.30715034261 0.0632188644336} Si1 1 0.0 1
14 {} {0.848449685912 0.385217832458 0.444853692206} Si2 2 0.0 1
14 {} {0.0982808058024 0.307018289938 0.193164100332} Si3 3 0.0 1
14 {} {0.0981385991403 0.383198524808 0.318143066} Si4 4 0.0 1
14 {} {0.855183531975 0.540844216546 0.436144234481} Si5 5 0.0 1
14 {} {0.103260103036 0.537250876093 0.307829031906} Si6 6 0.0 1
14 {} {0.850371986862 0.458572625099 0.0646459616827} Si7 7 0.0 1
14 {} {0.845032926226 0.229218382689 0.442118691847} Si8 8 0.0 1
14 {} {0.0994506522276 0.458251404656 0.192927747628} Si9 9 0.0 1
14 {} {0.0949401061721 0.228505813816 0.314114363833} Si10 10 0.0 1
8 {} {0.355478211223 0.592886526171 0.519943226569} O1 11 0.0 1
14 {} {0.335689018686 0.656920443107 0.523651479907} Si11 12 0.0 1
8 {} {0.110907087802 0.589671969428 0.212241340608} O2 13 0.0 1
1 {} {0.0112576784944 0.593440021642 0.151800140793} H1 14 0.0 1
8 {} {0.334072552338 0.177918090587 0.54129782806} O3 15 0.0 1
1 {} {0.933236227087 0.174692192663 0.601650465339} H2 16 0.0 1
8 {} {0.0838588388414 0.176826503138 0.216040393191} O4 17 0.0 1
1 {} {0.182810323925 0.173292822169 0.155859964881} H3 18 0.0 1
14 {} {0.848790467388 0.30765936526 0.564545254782} Si12 19 0.0 1
14 {} {0.849382628945 0.383627052322 0.938953237298} Si13 20 0.0 1
14 {} {0.0988488248143 0.30806799474 0.693534544582} Si14 21 0.0 1
14 {} {0.0992797340161 0.386132130738 0.812256311773} Si15 22 0.0 1
14 {} {0.851159614967 0.537518661139 0.949150436112} Si16 23 0.0 1
14 {} {0.101454218365 0.541298959314 0.824209410292} Si17 24 0.0 1
14 {} {0.849945242343 0.463962693084 0.562913256349} Si18 25 0.0 1
14 {} {0.845031442981 0.228476929063 0.942614366515} Si19 26 0.0 1
14 {} {0.0988171053029 0.464997830872 0.693523010303} Si20 27 0.0 1
14 {} {0.0951256723147 0.22932407578 0.814862210103} Si21 28 0.0 1
8 {} {0.362524462859 0.588778888897 0.0472358993026} O5 29 0.0 1
1 {} {0.262077948322 0.593676079431 0.106366410007} H4 30 0.0 1
8 {} {0.121036974803 0.598277203884 0.75053196394} O6 31 0.0 1
1 {} {0.0221621445252 0.621996004646 0.738323374897} H5 32 0.0 1
8 {} {0.33396083623 0.176785458561 0.0410511844762} O7 33 0.0 1
1 {} {0.932928305504 0.173377760403 0.101185813048} H6 34 0.0 1
8 {} {0.0841323919107 0.178406329985 0.714672360192} O8 35 0.0 1
1 {} {0.18350436261 0.174898750503 0.654657648984} H7 36 0.0 1
14 {} {0.348280411911 0.30697122237 0.0632381820314} Si22 37 0.0 1
14 {} {0.348728782048 0.385078122354 0.444182262646} Si23 38 0.0 1
14 {} {0.598302609319 0.307112409552 0.193139664237} Si24 39 0.0 1
14 {} {0.59907809382 0.383399959247 0.317787988098} Si25 40 0.0 1
14 {} {0.354259133648 0.539164010837 0.433315614692} Si26 41 0.0 1
14 {} {0.605953931496 0.537868823589 0.308518505827} Si27 42 0.0 1
14 {} {0.35024859333 0.457957672209 0.0667853874192} Si28 43 0.0 1
14 {} {0.345039258114 0.22914503189 0.441980282763} Si29 44 0.0 1
14 {} {0.601521535271 0.458698528061 0.193121569007} Si30 45 0.0 1
14 {} {0.595042593056 0.2285642913 0.314081912416} Si31 46 0.0 1
8 {} {0.850441468881 0.594135324906 0.524551374202} O9 47 0.0 1
1 {} {0.939057099829 0.621923524525 0.517697986856} H8 48 0.0 1
8 {} {0.614195225359 0.589771351284 0.211830616897} O10 49 0.0 1
1 {} {0.51299876888 0.593718464884 0.152715528283} H9 50 0.0 1
8 {} {0.833978973287 0.178009608155 0.54148864867} O11 51 0.0 1
1 {} {0.433327133051 0.17451262168 0.6014045707} H10 52 0.0 1
8 {} {0.584076796964 0.176871454408 0.216025122751} O12 53 0.0 1
1 {} {0.682973335044 0.173391449504 0.155778969437} H11 54 0.0 1
14 {} {0.348586666749 0.307572402551 0.564286231918} Si32 55 0.0 1
14 {} {0.348983988825 0.383497115106 0.939361853219} Si33 56 0.0 1
14 {} {0.598589135823 0.307737265587 0.693314980569} Si34 57 0.0 1
14 {} {0.599153794388 0.385532302214 0.812605519594} Si35 58 0.0 1
14 {} {0.349940512943 0.536561524262 0.95165403466} Si36 59 0.0 1
14 {} {0.598260975695 0.539146371707 0.824747369073} Si37 60 0.0 1
14 {} {0.348907095238 0.463542599926 0.563498659588} Si38 61 0.0 1
14 {} {0.344977776091 0.228367001626 0.942730084218} Si39 62 0.0 1
14 {} {0.599681257846 0.463875907691 0.692614057384} Si40 63 0.0 1
14 {} {0.594934897692 0.229149289538 0.814881519355} Si41 64 0.0 1
8 {} {0.861653254534 0.589931913285 0.0445778607408} O13 65 0.0 1
1 {} {0.761625707212 0.594018437663 0.104716427468} H12 66 0.0 1
8 {} {0.592750527721 0.594272252185 0.743521694636} O14 67 0.0 1
14 {} {0.60161299115 0.65849473195 0.741635262285} Si42 68 0.0 1
8 {} {0.834033434162 0.176886551413 0.0409349734331} O15 69 0.0 1
1 {} {0.43291734518 0.173345347246 0.101269965229} H13 70 0.0 1
8 {} {0.58404313188 0.178192807748 0.714821959213} O16 71 0.0 1
1 {} {0.683384198617 0.174820765968 0.65473464479} H14 72 0.0 1
7 {} {0.463435534172 0.683901921453 0.634304926601} N 73 0.0 1
1 {} {0.443233271291 0.733024565697 0.648139683671} H16 74 0.0 1
9 {} {0.80221490464 0.674089906902 0.719369955918} F4 75 0.0 1
9 {} {0.373471228 0.679724306019 0.389591221393} F5 76 0.0 1
9 {} {0.558878512913 0.679801331029 0.876805000462} F3 77 0.0 1
9 {} {0.130039688877 0.668493013154 0.543957701949} F1 78 0.0 1
9 {} {0.434163157951 0.789031137909 0.659332861752} F2 79 0.0 1
9 {} {0.58012659529 0.766990621074 0.528967432509} F6 80 0.0 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} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
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58 42 0 0
3 1 0 0
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56 54 0 0
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2 0 0 0
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43 14 0 0
46 4 0 0
30 23 0 0
60 37 0 0
12 5 0 0
74 67 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 70 63 {0 0 0} 0
1 45 38 {0 0 0} 0
2 19 21 {1 0 0} 0
3 42 58 {0 0 -1} 0
4 3 1 {-1 0 0} 0
5 20 27 {0 0 0} 0
6 22 6 {0 0 1} 0
7 56 54 {0 0 0} 0
8 3 37 {0 0 0} 0
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11 17 16 {0 0 0} 0
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14 25 27 {1 0 0} 0
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19 61 36 {0 0 1} 0
20 0 2 {1 0 0} 0
21 0 38 {0 0 0} 0
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24 25 0 {0 0 1} 0
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34 28 58 {0 0 -1} 0
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39 3 2 {0 0 0} 0
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41 0 19 {0 0 -1} 0
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50 6 8 {1 0 0} 0
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63 14 51 {0 0 0} 0
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65 20 21 {0 0 0} 0
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67 55 42 {0 0 1} 0
68 38 36 {0 0 0} 0
69 30 31 {0 0 0} 0
70 26 24 {-1 0 0} 0
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74 1 18 {0 0 0} 0
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90 20 18 {-1 0 0} 0
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96 12 5 {0 0 0} 0
97 67 74 {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