iterations/neb0_image03_iter13.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_image03
@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 {} {0.207672701527 0.528234334939 0.314024168086} C1 1 1
14 {} {0.261603838521 0.491256589035 0.272236503342} Si1 2 1
14 {} {0.160986182624 0.536725625233 0.23302100072} Si2 3 1
8 {} {0.274193977481 0.524351144383 0.174425771926} O1 4 1
8 {} {0.301605778597 0.51151601649 0.343141058397} O2 5 1
6 {} {0.259636370304 0.398078586982 0.265190155313} C2 6 1
6 {} {0.129439248602 0.457016678897 0.215281407336} C3 7 1
8 {} {0.185501481325 0.562542198532 0.138751044737} O3 8 1
8 {} {0.125653565492 0.59787772354 0.259969408603} O4 9 1
14 {} {0.353088259165 0.540462124223 0.348315601988} Si3 10 1
7 {} {0.387816660074 0.477544802499 0.389912663189} N1 11 1
14 {} {0.442195290104 0.475934439424 0.348935676806} Si4 12 1
14 {} {0.367433633853 0.423346752731 0.472682237914} Si5 13 1
7 {} {0.338302532478 0.46114029254 0.558102871042} N2 14 1
7 {} {0.464101521863 0.555669940466 0.355028646418} N3 15 1
1 {} {0.19606960481 0.499622794344 0.372506033568} H1 16 1
1 {} {0.215520312339 0.579065636583 0.338193747204} H2 17 1
1 {} {0.248674458866 0.544470503447 0.143653739888} H3 18 1
1 {} {0.254485442011 0.375089039168 0.331025130708} H4 19 1
1 {} {0.291354936164 0.379047765763 0.238428513983} H5 20 1
1 {} {0.232866768149 0.380966546804 0.220495048648} H6 21 1
1 {} {0.102923877919 0.4632104544 0.165226103488} H7 22 1
1 {} {0.113902724379 0.439269259533 0.27746753363} H8 23 1
1 {} {0.151849138957 0.417213619998 0.19166723082} H9 24 1
1 {} {0.166993421438 0.585647942526 0.0955644139141} H10 25 1
1 {} {0.0972622590139 0.58551714598 0.286020731776} H11 26 1
1 {} {0.369458003063 0.560429768442 0.25842940439} H12 27 1
1 {} {0.351935067292 0.599300129385 0.40933225306} H13 28 1
1 {} {0.466261122462 0.423606898864 0.401611389209} H14 29 1
1 {} {0.444353500229 0.458633909914 0.252230080356} H15 30 1
1 {} {0.335954385547 0.374180460771 0.432423210247} H16 31 1
1 {} {0.406899451123 0.389087097428 0.51198110119} H17 32 1
1 {} {0.306687762974 0.477633317701 0.547163379615} H18 33 1
1 {} {0.35430302667 0.491545953586 0.602097306366} H19 34 1
1 {} {0.487079353137 0.570630270297 0.309270028831} H20 35 1
1 {} {0.469939106465 0.577872472554 0.414912852572} H21 36 1
6 {} {0.652522555396 0.63758907108 0.498656051166} C4 37 1
14 {} {0.613057726808 0.57376515915 0.450749823104} Si6 38 1
14 {} {0.650169258469 0.724229786588 0.453797793409} Si7 39 1
8 {} {0.610690647431 0.582045927353 0.341069922888} O5 40 1
8 {} {0.632763853936 0.499025872443 0.4750298} O6 41 1
6 {} {0.556010948389 0.579908897584 0.499977308359} C5 42 1
6 {} {0.60258541908 0.77468677394 0.49852395438} C6 43 1
8 {} {0.645908571452 0.713466992254 0.343310397666} O7 44 1
8 {} {0.697779328996 0.765597583607 0.469470553911} O8 45 1
14 {} {0.643327914128 0.421140431568 0.447134664478} Si8 46 1
7 {} {0.5980133807 0.368950864728 0.465329852752} N4 47 1
14 {} {0.578453948579 0.319688845869 0.376725372192} Si9 48 1
14 {} {0.573297775836 0.365619526058 0.571615587455} Si10 49 1
7 {} {0.608539071879 0.384388839025 0.658671657982} N5 50 1
7 {} {0.613461487569 0.257036606565 0.339416439441} N6 51 1
1 {} {0.648388859257 0.639125460624 0.571734979101} H22 52 1
1 {} {0.686585983856 0.618819017498 0.486196773738} H23 53 1
1 {} {0.623051486814 0.624382904657 0.319261878267} H24 54 1
1 {} {0.556111631302 0.569967206497 0.572101739372} H25 55 1
1 {} {0.534034515112 0.542892178852 0.468145440843} H26 56 1
1 {} {0.541529172352 0.629830307046 0.488996588241} H27 57 1
1 {} {0.601818680876 0.825114855647 0.469120196942} H28 58 1
1 {} {0.604629201093 0.780213492605 0.571468213282} H29 59 1
1 {} {0.570513077972 0.750533586945 0.483326538578} H30 60 1
1 {} {0.653887318415 0.750876604409 0.305346350054} H31 61 1
1 {} {0.698120883244 0.800642941127 0.514081647427} H32 62 1
1 {} {0.654876664669 0.416076327045 0.350386294559} H33 63 1
1 {} {0.682526929386 0.400758428524 0.501935562627} H34 64 1
1 {} {0.536670419822 0.287738354904 0.409600300505} H35 65 1
1 {} {0.570276006557 0.362590561414 0.297154663598} H36 66 1
1 {} {0.536138443383 0.415012809002 0.577990244791} H37 67 1
1 {} {0.55614183564 0.296187037 0.583471922337} H38 68 1
1 {} {0.615121575154 0.433009890244 0.673640961777} H39 69 1
1 {} {0.635580094196 0.355284377784 0.671825605464} H40 70 1
1 {} {0.638078621563 0.268101176156 0.295178788254} H41 71 1
1 {} {0.623009805591 0.219266002569 0.380646802169} 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
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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
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@data
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