iterations/neb0_image05_iter61.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_image05
@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 {} {0.214475870225 0.526996611206 0.323676012631} C1 1 1
14 {} {0.268163015668 0.489367003514 0.282801658324} Si1 2 1
14 {} {0.167788239628 0.535192270658 0.243699690161} Si2 3 1
8 {} {0.280791289736 0.519632609495 0.1833302102} O1 4 1
8 {} {0.306784662084 0.512111123658 0.354953504616} O2 5 1
6 {} {0.266299320494 0.396066120892 0.27702817783} C2 6 1
6 {} {0.136380794344 0.455469292477 0.225913466494} C3 7 1
8 {} {0.191740929316 0.562274390027 0.149420380487} O3 8 1
8 {} {0.132202238923 0.595376480952 0.273280409787} O4 9 1
14 {} {0.358461387778 0.53942765131 0.358487710682} Si3 10 1
7 {} {0.391843626188 0.47404086873 0.397230719154} N1 11 1
14 {} {0.443895099335 0.472546953467 0.346268414369} Si4 12 1
14 {} {0.373531868582 0.421166433335 0.48275924566} Si5 13 1
7 {} {0.34484883693 0.459462338152 0.569151818942} N2 14 1
7 {} {0.455613625014 0.556650121989 0.334982325105} N3 15 1
1 {} {0.203106531414 0.498941281294 0.382735088964} H1 16 1
1 {} {0.22280582623 0.57774137137 0.347453536504} H2 17 1
1 {} {0.256004414277 0.542655830138 0.153619762582} H3 18 1
1 {} {0.260758141814 0.372655553063 0.342499739335} H4 19 1
1 {} {0.297890316715 0.376719554341 0.249987293029} H5 20 1
1 {} {0.239518121962 0.379710490065 0.23178048297} H6 21 1
1 {} {0.109876068596 0.462128080829 0.176060681262} H7 22 1
1 {} {0.120688906226 0.438450331338 0.288232216189} H8 23 1
1 {} {0.158169211634 0.414853530849 0.202608810246} H9 24 1
1 {} {0.172825147918 0.58503514259 0.106822128959} H10 25 1
1 {} {0.103975714867 0.581696155165 0.298661272514} H11 26 1
1 {} {0.374442672576 0.559239705447 0.269225748435} H12 27 1
1 {} {0.358821370792 0.597563958111 0.421507235638} H13 28 1
1 {} {0.47332916557 0.431737651222 0.403800120991} H14 29 1
1 {} {0.446123591722 0.441986361601 0.254138195212} H15 30 1
1 {} {0.34189774104 0.370752170959 0.445751432965} H16 31 1
1 {} {0.413463084 0.387883652585 0.522579128674} H17 32 1
1 {} {0.313164617798 0.476161839216 0.558150217538} H18 33 1
1 {} {0.360343683475 0.49069547916 0.612817416803} H19 34 1
1 {} {0.487246409747 0.564563111681 0.312013586382} H20 35 1
1 {} {0.450221956364 0.58404374842 0.392246512136} H21 36 1
6 {} {0.65278293512 0.64089870802 0.487924645248} C4 37 1
14 {} {0.611774022228 0.57712398621 0.447783787317} Si6 38 1
14 {} {0.645287450598 0.727063861278 0.441974203891} Si7 39 1
8 {} {0.599251938107 0.586148097681 0.341412746913} O5 40 1
8 {} {0.630802147923 0.501012980846 0.465190845145} O6 41 1
6 {} {0.559007612314 0.581257935488 0.511255573104} C5 42 1
6 {} {0.596440860419 0.775969522806 0.487053637626} C6 43 1
8 {} {0.639729099902 0.71542901243 0.331900354957} O7 44 1
8 {} {0.691994152047 0.771457190522 0.455365894045} O8 45 1
14 {} {0.637685795348 0.422319281831 0.436902468628} Si8 46 1
7 {} {0.591452416117 0.371286109535 0.454340731557} N4 47 1
14 {} {0.571294675078 0.321594244808 0.365168351531} Si9 48 1
14 {} {0.566982150941 0.366328541445 0.561169371596} Si10 49 1
7 {} {0.601741452173 0.385670665116 0.64687133683} N5 50 1
7 {} {0.605781743619 0.257936771529 0.32717337531} N6 51 1
1 {} {0.646594742369 0.642491341929 0.560452494378} H22 52 1
1 {} {0.688209455702 0.627102882205 0.477724459442} H23 53 1
1 {} {0.613349081607 0.62381675113 0.31132726802} H24 54 1
1 {} {0.562368332181 0.58209244943 0.584923762913} H25 55 1
1 {} {0.542410114162 0.534721507169 0.489961802252} H26 56 1
1 {} {0.538704014196 0.624153477136 0.490568764898} H27 57 1
1 {} {0.595281676343 0.826615117148 0.457802004938} H28 58 1
1 {} {0.598324380078 0.782133685784 0.559992685202} H29 59 1
1 {} {0.564176371745 0.752059859145 0.472209079748} H30 60 1
1 {} {0.647205596535 0.752056261628 0.292110987546} H31 61 1
1 {} {0.692129292281 0.80429086311 0.503306195585} H32 62 1
1 {} {0.648204155561 0.417270366603 0.34000241942} H33 63 1
1 {} {0.676671997848 0.400994282765 0.491528238391} H34 64 1
1 {} {0.529770803644 0.2893943755 0.399599575001} H35 65 1
1 {} {0.563468968093 0.364502159216 0.286199395603} H36 66 1
1 {} {0.529075616128 0.414884301166 0.568993109607} H37 67 1
1 {} {0.54975859735 0.296891661991 0.571971701463} H38 68 1
1 {} {0.607817730723 0.434879531078 0.663319822044} H39 69 1
1 {} {0.629338901288 0.356294908381 0.661310658563} H40 70 1
1 {} {0.630381146789 0.268933086975 0.28287721583} H41 71 1
1 {} {0.614934844078 0.219231818259 0.366464840617} 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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@end
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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
@end
@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