iterations/neb0_image02_iter63.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_image02
@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 {} {0.205441593162 0.52898088778 0.309412956928} C1 1 1
14 {} {0.259132277216 0.49130890718 0.268085969117} Si1 2 1
14 {} {0.158414621813 0.537105520987 0.229074790878} Si2 3 1
8 {} {0.271615985363 0.522903964173 0.169262905621} O1 4 1
8 {} {0.299423448166 0.512152726594 0.338598352922} O2 5 1
6 {} {0.256941790252 0.398230649564 0.262007404702} C2 6 1
6 {} {0.126706253074 0.457485179208 0.211514822873} C3 7 1
8 {} {0.182409458077 0.562763196919 0.134308412885} O3 8 1
8 {} {0.123258349793 0.598058469632 0.2576466912} O4 9 1
14 {} {0.350725822127 0.541236167138 0.344743657788} Si3 10 1
7 {} {0.385591703835 0.478463121225 0.386378110991} N1 11 1
14 {} {0.439634263523 0.475878413902 0.343959335775} Si4 12 1
14 {} {0.365367932768 0.423940840417 0.468945408622} Si5 13 1
7 {} {0.335669723293 0.461097937411 0.554039977992} N2 14 1
7 {} {0.461789754911 0.555425219282 0.349378628589} N3 15 1
1 {} {0.193756389783 0.500917377507 0.368279747494} H1 16 1
1 {} {0.213264680338 0.579933931494 0.333063957654} H2 17 1
1 {} {0.246513855108 0.544416398886 0.13918881051} H3 18 1
1 {} {0.251517324309 0.374872918334 0.327528608001} H4 19 1
1 {} {0.288605147882 0.379004401291 0.235261193859} H5 20 1
1 {} {0.230198302473 0.381634372413 0.216869415453} H6 21 1
1 {} {0.100401150382 0.464101260578 0.161106893758} H7 22 1
1 {} {0.11086549196 0.439863716119 0.27343238503} H8 23 1
1 {} {0.148975727412 0.417505830868 0.187980620759} H9 24 1
1 {} {0.163696127685 0.586419308075 0.0917278430196} H10 25 1
1 {} {0.0947470348126 0.585272473666 0.283026730534} H11 26 1
1 {} {0.367370226819 0.561686685802 0.255285111825} H12 27 1
1 {} {0.349351969402 0.599857353881 0.406026197902} H13 28 1
1 {} {0.463661632909 0.42320507979 0.396205024291} H14 29 1
1 {} {0.441430033669 0.457936203286 0.247414912837} H15 30 1
1 {} {0.334122734167 0.374662284846 0.42802261058} H16 31 1
1 {} {0.404883965491 0.389757703468 0.507949239124} H17 32 1
1 {} {0.30410788104 0.476994919851 0.542052919641} H18 33 1
1 {} {0.351127722754 0.492469856343 0.597870265906} H19 34 1
1 {} {0.48526699926 0.570145418832 0.304245733114} H20 35 1
1 {} {0.466567962868 0.578413554652 0.408821513522} H21 36 1
6 {} {0.65540459263 0.637764559444 0.502555887739} C4 37 1
14 {} {0.615774185096 0.573496306612 0.456305906327} Si6 38 1
14 {} {0.652541237055 0.724410248645 0.457657447768} Si7 39 1
8 {} {0.611786341964 0.582022738348 0.346763087726} O5 40 1
8 {} {0.636024269274 0.498974680277 0.479429687423} O6 41 1
6 {} {0.558892401326 0.579252697703 0.506605465344} C5 42 1
6 {} {0.604924098072 0.774776424121 0.502612813359} C6 43 1
8 {} {0.648119130994 0.713066043739 0.347172555911} O7 44 1
8 {} {0.699934993762 0.766524373408 0.472262945228} O8 45 1
14 {} {0.646234399315 0.420979606324 0.451489779351} Si8 46 1
7 {} {0.60093160232 0.368585417422 0.469436609624} N4 47 1
14 {} {0.581002922103 0.319618940319 0.380141014531} Si9 48 1
14 {} {0.576138770942 0.364389464388 0.574868652913} Si10 49 1
7 {} {0.611647777262 0.384133473702 0.661728481953} N5 50 1
7 {} {0.615197210941 0.256427561773 0.341349599581} N6 51 1
1 {} {0.651581297013 0.639082792699 0.575712750568} H22 52 1
1 {} {0.689580600172 0.61965433577 0.48932624227} H23 53 1
1 {} {0.624928016362 0.623521831233 0.323765751301} H24 54 1
1 {} {0.558763011334 0.570519006397 0.578992440877} H25 55 1
1 {} {0.537468260357 0.541253342738 0.475385309007} H26 56 1
1 {} {0.543990281797 0.628573726463 0.493856420055} H27 57 1
1 {} {0.604219629492 0.825143119728 0.473063742651} H28 58 1
1 {} {0.607130562427 0.780528432099 0.575494898652} H29 59 1
1 {} {0.572758923664 0.75071321604 0.487874962389} H30 60 1
1 {} {0.656594830253 0.750219862375 0.308895733903} H31 61 1
1 {} {0.700456880976 0.800608130564 0.517615017268} H32 62 1
1 {} {0.657634564111 0.415874977835 0.354923717922} H33 63 1
1 {} {0.685451003196 0.400621798084 0.506502858396} H34 64 1
1 {} {0.539175008442 0.288560096867 0.413856664689} H35 65 1
1 {} {0.573087043867 0.363073808206 0.300960832937} H36 66 1
1 {} {0.538411901805 0.412728417228 0.58266017028} H37 67 1
1 {} {0.559588570344 0.294653211909 0.587472435092} H38 68 1
1 {} {0.617149984315 0.433039595534 0.677844491311} H39 69 1
1 {} {0.638331010863 0.355258745025 0.676577953228} H40 70 1
1 {} {0.639800630057 0.267219831188 0.297772299456} H41 71 1
1 {} {0.624466658097 0.217929850366 0.382156551646} 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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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end