iterations/neb0_image02_iter39.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 {} {0.20529574394 0.531021919308 0.307954987551} C1 1 1
14 {} {0.258732844898 0.491614335742 0.270788109516} Si1 2 1
14 {} {0.157883013426 0.536657182113 0.228943375316} Si2 3 1
8 {} {0.270066128451 0.516251860939 0.16709250599} O1 4 1
8 {} {0.301338813943 0.511290819395 0.336056807934} O2 5 1
6 {} {0.256555571428 0.398672031311 0.264863843349} C2 6 1
6 {} {0.126045588001 0.457089360848 0.212184618892} C3 7 1
8 {} {0.180716744387 0.55990089898 0.132801039343} O3 8 1
8 {} {0.123888037322 0.596965366961 0.263491991277} O4 9 1
14 {} {0.351926498003 0.543144303009 0.346892301559} Si3 10 1
7 {} {0.386992158951 0.480916641193 0.388174677845} N1 11 1
14 {} {0.439032985562 0.472774061478 0.339885905839} Si4 12 1
14 {} {0.367494663417 0.42508902777 0.471048791301} Si5 13 1
7 {} {0.334644419676 0.458003544511 0.555346591673} N2 14 1
7 {} {0.461092030791 0.551919657154 0.345217939695} N3 15 1
1 {} {0.194129094997 0.501962959036 0.365872148552} H1 16 1
1 {} {0.214961137599 0.581705718534 0.329619626674} H2 17 1
1 {} {0.248185041875 0.544814558679 0.136262271581} H3 18 1
1 {} {0.250845547382 0.371525294705 0.327319131575} H4 19 1
1 {} {0.28786170143 0.377344588145 0.239273112164} H5 20 1
1 {} {0.22992722122 0.383446725134 0.218915878795} H6 21 1
1 {} {0.1004054298 0.465975242566 0.160421057477} H7 22 1
1 {} {0.109499081449 0.44050500366 0.274127775434} H8 23 1
1 {} {0.14838106257 0.416823018467 0.188793037965} H9 24 1
1 {} {0.161685299127 0.587256059654 0.0930910084279} H10 25 1
1 {} {0.0947420072846 0.58320210159 0.286512447937} H11 26 1
1 {} {0.368160009127 0.563589362146 0.260448316899} H12 27 1
1 {} {0.349885268232 0.599718006464 0.406600219498} H13 28 1
1 {} {0.462872089926 0.42158349921 0.391803079632} H14 29 1
1 {} {0.441123897347 0.454679771763 0.246098030629} H15 30 1
1 {} {0.336771286554 0.376240473534 0.427700060741} H16 31 1
1 {} {0.406848942631 0.388726304708 0.507160487625} H17 32 1
1 {} {0.304036611126 0.475013283097 0.539824551911} H18 33 1
1 {} {0.348749230248 0.49402981196 0.596803808092} H19 34 1
1 {} {0.486792181589 0.568329861039 0.304128632239} H20 35 1
1 {} {0.464204457345 0.578911853639 0.400692277905} H21 36 1
6 {} {0.655997919969 0.63867283352 0.500748830454} C4 37 1
14 {} {0.616142629191 0.57374599123 0.459543941034} Si6 38 1
14 {} {0.651669068916 0.724977995788 0.456849026448} Si7 39 1
8 {} {0.607208060774 0.583932578803 0.350177740828} O5 40 1
8 {} {0.639275926254 0.500708461556 0.479948797433} O6 41 1
6 {} {0.560657809263 0.579276549977 0.515943907775} C5 42 1
6 {} {0.604645546401 0.776604543361 0.50403904372} C6 43 1
8 {} {0.648155924958 0.712658680387 0.346159599723} O7 44 1
8 {} {0.698439974404 0.770662137859 0.468128472474} O8 45 1
14 {} {0.647052935951 0.422008195306 0.45455687377} Si8 46 1
7 {} {0.602686230396 0.368154559558 0.467548526825} N4 47 1
14 {} {0.583834211569 0.319666795276 0.380455378554} Si9 48 1
14 {} {0.574412628796 0.362023237519 0.56650127365} Si10 49 1
7 {} {0.616860569338 0.385887789458 0.658849867269} N5 50 1
7 {} {0.611652786647 0.255945760735 0.33365559122} N6 51 1
1 {} {0.652767005407 0.639018549847 0.573678760583} H22 52 1
1 {} {0.690925236999 0.624537187639 0.486832026733} H23 53 1
1 {} {0.623699747238 0.622254562512 0.323592867824} H24 54 1
1 {} {0.556895330615 0.57402129017 0.58910379034} H25 55 1
1 {} {0.5423522439 0.538359260421 0.483124938197} H26 56 1
1 {} {0.543786305657 0.626511181633 0.496387180656} H27 57 1
1 {} {0.603886108151 0.826328460097 0.471805931521} H28 58 1
1 {} {0.606326598122 0.782977149615 0.577306368214} H29 59 1
1 {} {0.572341275383 0.753028865533 0.48929885288} H30 60 1
1 {} {0.657102370178 0.749690011489 0.307062913881} H31 61 1
1 {} {0.699823248767 0.801533654959 0.515713358021} H32 62 1
1 {} {0.657300819551 0.416518599571 0.354396714791} H33 63 1
1 {} {0.686641767285 0.401963288603 0.509338460064} H34 64 1
1 {} {0.539862456262 0.293359361567 0.413811387037} H35 65 1
1 {} {0.573544500802 0.364940224059 0.301198745938} H36 66 1
1 {} {0.536928314603 0.408822297612 0.588141107978} H37 67 1
1 {} {0.561714589233 0.290428309615 0.589165731157} H38 68 1
1 {} {0.614912659915 0.431801459145 0.676067690062} H39 69 1
1 {} {0.637061287107 0.357586520187 0.678634440818} H40 70 1
1 {} {0.637571026776 0.267022341798 0.293356197065} H41 71 1
1 {} {0.621771057654 0.214979192134 0.376473703705} 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
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
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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