./iterations/neb0_image02_iter25.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#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 {} {0.205094472967 0.52875440421 0.3098210223} C1 1 1
14 {} {0.259024824151 0.491728160565 0.268077464455} Si1 2 1
14 {} {0.158371066688 0.537200993635 0.228874054494} Si2 3 1
8 {} {0.271610381516 0.524751635314 0.170203476809} O1 4 1
8 {} {0.299015943699 0.511962898661 0.338933043881} O2 5 1
6 {} {0.257043109027 0.398552516816 0.261074369631} C2 6 1
6 {} {0.126837541565 0.457476087355 0.211112365786} C3 7 1
8 {} {0.182840322559 0.562932747566 0.134524239373} O3 8 1
8 {} {0.123055872735 0.59835991384 0.25588269025} O4 9 1
14 {} {0.350523444547 0.540940934648 0.344137427167} Si3 10 1
7 {} {0.385261345538 0.478048758935 0.385780062149} N1 11 1
14 {} {0.439651821557 0.476417432404 0.344768443757} Si4 12 1
14 {} {0.364899292809 0.423852635844 0.468551697885} Si5 13 1
7 {} {0.335698724382 0.461557570653 0.553950848326} N2 14 1
7 {} {0.461627789163 0.556107020437 0.350914611372} N3 15 1
1 {} {0.193484375818 0.50012556036 0.368286617585} H1 16 1
1 {} {0.21295878122 0.579594137232 0.333948375637} H2 17 1
1 {} {0.246125468368 0.544943476299 0.139428860746} H3 18 1
1 {} {0.251885794965 0.375499637125 0.326869090971} H4 19 1
1 {} {0.288765979565 0.379508525557 0.234310697609} H5 20 1
1 {} {0.23027813752 0.381493550413 0.216342108766} H6 21 1
1 {} {0.100340298768 0.463708976542 0.161033549077} H7 22 1
1 {} {0.111289833283 0.439748877462 0.273288944029} H8 23 1
1 {} {0.149251677979 0.41767573414 0.187497910474} H9 24 1
1 {} {0.164358075268 0.58614613106 0.0913813003412} H10 25 1
1 {} {0.0946669106008 0.585951487909 0.281917370672} H11 26 1
1 {} {0.366903952223 0.560961822485 0.254251526099} H12 27 1
1 {} {0.349362243254 0.599809269577 0.405190932109} H13 28 1
1 {} {0.463663241886 0.423987356069 0.397367256315} H14 29 1
1 {} {0.441765311507 0.459047149631 0.247977232755} H15 30 1
1 {} {0.333435601653 0.374698198911 0.428238567358} H16 31 1
1 {} {0.404362186003 0.38955044582 0.507789993586} H17 32 1
1 {} {0.304096316367 0.478052338795 0.542908202586} H18 33 1
1 {} {0.351678330504 0.492051996899 0.597898918668} H19 34 1
1 {} {0.484544701163 0.57106636556 0.304991438132} H20 35 1
1 {} {0.467390852836 0.578350833023 0.410792504611} H21 36 1
6 {} {0.655123272239 0.637130588911 0.502788779439} C4 37 1
14 {} {0.615623839997 0.573302162275 0.454998694731} Si6 38 1
14 {} {0.652719295352 0.723792001323 0.457977075863} Si7 39 1
8 {} {0.61321078461 0.581599549964 0.345370541406} O5 40 1
8 {} {0.635389921424 0.498551507507 0.479233719436} O6 41 1
6 {} {0.558561606059 0.579403453456 0.504243527908} C5 42 1
6 {} {0.605158663323 0.774253951001 0.502744686491} C6 43 1
8 {} {0.648416881984 0.712994188124 0.347492101794} O7 44 1
8 {} {0.700321224362 0.765207075534 0.473542369598} O8 45 1
14 {} {0.645959518392 0.420672705065 0.451277264683} Si8 46 1
7 {} {0.600650534155 0.368502232586 0.469553720522} N4 47 1
14 {} {0.581079425496 0.319214618015 0.380791062314} Si9 48 1
14 {} {0.575860999859 0.365044406899 0.575612867446} Si10 49 1
7 {} {0.611288732068 0.383980396763 0.662771640855} N5 50 1
7 {} {0.615976542649 0.256534826209 0.343439162178} N6 51 1
1 {} {0.650998438288 0.638647632769 0.575884049152} H22 52 1
1 {} {0.689199580071 0.618426349783 0.490325254383} H23 53 1
1 {} {0.625608969517 0.623874612116 0.323467323867} H24 54 1
1 {} {0.558635546511 0.569542488157 0.576389430913} H25 55 1
1 {} {0.536573013883 0.542381866607 0.472395656927} H26 56 1
1 {} {0.544082391665 0.629333445059 0.493204406946} H27 57 1
1 {} {0.604404410291 0.824657741841 0.473296231245} H28 58 1
1 {} {0.607200277501 0.779791505922 0.575682901212} H29 59 1
1 {} {0.573088507004 0.750099705218 0.487543872948} H30 60 1
1 {} {0.656481899356 0.750374289251 0.309530909365} H31 61 1
1 {} {0.700691895628 0.800176384023 0.518221366994} H32 62 1
1 {} {0.657455449317 0.415607782646 0.354598610167} H33 63 1
1 {} {0.685136938148 0.400301404934 0.506189479315} H34 64 1
1 {} {0.539296431329 0.287379022038 0.413792259914} H35 65 1
1 {} {0.572889492736 0.362149078383 0.301371933712} H36 66 1
1 {} {0.538699524209 0.414451969096 0.582268672222} H37 67 1
1 {} {0.55878013193 0.295656628786 0.587682781886} H38 68 1
1 {} {0.617647606382 0.432462782643 0.677788495826} H39 69 1
1 {} {0.638105927474 0.354871640542 0.676031384327} H40 70 1
1 {} {0.640642057374 0.267620755555 0.299249189806} H41 71 1
1 {} {0.625554105338 0.218696605118 0.384739483706} 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}}}
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Atom2 reference AsymmetricAtom
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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