iterations/neb0_image04_iter62.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_image04
@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 {} {0.211263130777 0.527554907148 0.318675164006} C1 1 1
14 {} {0.264817190983 0.489843555021 0.277143423075} Si1 2 1
14 {} {0.164395388401 0.5361074575 0.238351996295} Si2 3 1
8 {} {0.276971174246 0.520310162532 0.177633872613} O1 4 1
8 {} {0.304276620168 0.512104834932 0.348021281335} O2 5 1
6 {} {0.262871488252 0.396664209149 0.271560520521} C2 6 1
6 {} {0.132810168528 0.456419911527 0.220833924886} C3 7 1
8 {} {0.188548341473 0.562492267279 0.1441813738} O3 8 1
8 {} {0.129069334839 0.59659354195 0.267283655566} O4 9 1
14 {} {0.355845753268 0.540378540579 0.353584091006} Si3 10 1
7 {} {0.390002390436 0.47623090247 0.394035558414} N1 11 1
14 {} {0.443053814249 0.474201158823 0.348122272189} Si4 12 1
14 {} {0.370462336752 0.422278724266 0.477994075432} Si5 13 1
7 {} {0.3413418722 0.460032000044 0.56348607863} N2 14 1
7 {} {0.460729638942 0.556243969192 0.346143121662} N3 15 1
1 {} {0.19965899858 0.499478312971 0.377584012954} H1 16 1
1 {} {0.219423388921 0.578371989956 0.342395205548} H2 17 1
1 {} {0.25204040096 0.543075960785 0.148411301579} H3 18 1
1 {} {0.257394138625 0.373372490384 0.337079814906} H4 19 1
1 {} {0.294486554107 0.377354789978 0.244717762271} H5 20 1
1 {} {0.236142756794 0.380063275314 0.226372043394} H6 21 1
1 {} {0.106354100324 0.463039161124 0.170824240685} H7 22 1
1 {} {0.117124766584 0.439300246538 0.28319572533} H8 23 1
1 {} {0.154807942225 0.41601805374 0.197524954115} H9 24 1
1 {} {0.169798207038 0.585700173193 0.101156102854} H10 25 1
1 {} {0.100618903514 0.583067793469 0.292634665116} H11 26 1
1 {} {0.372317521076 0.560547412207 0.264230456794} H12 27 1
1 {} {0.355080023465 0.598547199805 0.415726742568} H13 28 1
1 {} {0.469718764149 0.426383611319 0.403212270999} H14 29 1
1 {} {0.445003236209 0.450805185184 0.253491146162} H15 30 1
1 {} {0.339135167232 0.372608211594 0.438638302284} H16 31 1
1 {} {0.410211510738 0.388586182019 0.51700379783} H17 32 1
1 {} {0.309757827721 0.476303457359 0.55232148466} H18 33 1
1 {} {0.356952079685 0.491067464963 0.607426600053} H19 34 1
1 {} {0.488569415787 0.567014247587 0.310865260923} H20 35 1
1 {} {0.461680245291 0.580649296786 0.405830611342} H21 36 1
6 {} {0.652331567731 0.639629105201 0.493266796044} C4 37 1
14 {} {0.612361137818 0.575380545507 0.449619853656} Si6 38 1
14 {} {0.64772911445 0.72603064511 0.447562809425} Si7 39 1
8 {} {0.60449336406 0.58397485568 0.340829083128} O5 40 1
8 {} {0.632323174596 0.50023025746 0.470465519821} O6 41 1
6 {} {0.557049283898 0.580311554796 0.505260579336} C5 42 1
6 {} {0.599355062048 0.775529733518 0.491903315249} C6 43 1
8 {} {0.643960400819 0.713978657577 0.337205919151} O7 44 1
8 {} {0.694545303755 0.769355541327 0.462904984517} O8 45 1
14 {} {0.640657105717 0.421864282121 0.442512053526} Si8 46 1
7 {} {0.59472316513 0.370592614718 0.459769582214} N4 47 1
14 {} {0.574988676154 0.321263833669 0.371110419375} Si9 48 1
14 {} {0.570166597936 0.36583974319 0.566578817599} Si10 49 1
7 {} {0.605275694391 0.385069259083 0.653493952622} N5 50 1
7 {} {0.609711171596 0.258330840131 0.333218630983} N6 51 1
1 {} {0.647390416241 0.641047024834 0.566114808997} H22 52 1
1 {} {0.686960181059 0.623079637832 0.481566552698} H23 53 1
1 {} {0.618244050584 0.62384245136 0.315025085254} H24 54 1
1 {} {0.55849549656 0.575300924399 0.578134409242} H25 55 1
1 {} {0.537447910446 0.538573267003 0.47806779217} H26 56 1
1 {} {0.539990651891 0.627174337999 0.488838214483} H27 57 1
1 {} {0.59850170707 0.82609996492 0.462844109963} H28 58 1
1 {} {0.60160601814 0.781297024355 0.564767243453} H29 59 1
1 {} {0.567067605842 0.751769018983 0.477380427631} H30 60 1
1 {} {0.650748217097 0.751466744802 0.298624020713} H31 61 1
1 {} {0.694746075552 0.80264261704 0.509237011875} H32 62 1
1 {} {0.651804500358 0.416782334471 0.345506468927} H33 63 1
1 {} {0.679565947792 0.4005040409 0.497393584213} H34 64 1
1 {} {0.533260584264 0.289198247954 0.403990448591} H35 65 1
1 {} {0.566845811871 0.363994878319 0.291363475423} H36 66 1
1 {} {0.532445999079 0.414160759848 0.573871626285} H37 67 1
1 {} {0.553503395314 0.295996150011 0.57776475275} H38 68 1
1 {} {0.611559496926 0.433882778257 0.66767358021} H39 69 1
1 {} {0.63232560115 0.356346000886 0.666796023114} H40 70 1
1 {} {0.634087492706 0.26864761198 0.288304574267} H41 71 1
1 {} {0.61867521897 0.219304934713 0.373148688407} 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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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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