iterations/neb0_image01_iter47.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_image01
@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 {} {0.202678080864 0.529321847346 0.305230791447} C1 1 1
14 {} {0.256388350138 0.491718295021 0.263411668617} Si1 2 1
14 {} {0.15591915581 0.53754364882 0.224484755559} Si2 3 1
8 {} {0.268761369155 0.524037749517 0.165031222847} O1 4 1
8 {} {0.296805657253 0.511722096276 0.333757535056} O2 5 1
6 {} {0.25431889916 0.398567345961 0.257090140802} C2 6 1
6 {} {0.124153791993 0.458075217751 0.206967808653} C3 7 1
8 {} {0.180162679168 0.562978886845 0.129916719251} O3 8 1
8 {} {0.120882860677 0.598456314923 0.252849955287} O4 9 1
14 {} {0.348066250499 0.541472676657 0.339730279792} Si3 10 1
7 {} {0.382945393418 0.478823421021 0.382005864408} N1 11 1
14 {} {0.437343279838 0.476760410608 0.34099887942} Si4 12 1
14 {} {0.362420836008 0.424192807179 0.46437625742} Si5 13 1
7 {} {0.332843121534 0.461608990879 0.549565205984} N2 14 1
7 {} {0.459465850027 0.556317588367 0.347823321273} N3 15 1
1 {} {0.190878417903 0.500885231108 0.363639526458} H1 16 1
1 {} {0.210595657582 0.580242084116 0.328955242044} H2 17 1
1 {} {0.243521810964 0.545529177625 0.134591809383} H3 18 1
1 {} {0.249121287514 0.375373619246 0.32275116182} H4 19 1
1 {} {0.286022414238 0.379407792788 0.230435841094} H5 20 1
1 {} {0.227516824784 0.38185687146 0.212295394028} H6 21 1
1 {} {0.0976817821066 0.464625018227 0.156856962678} H7 22 1
1 {} {0.108480094686 0.440668967069 0.269203978742} H8 23 1
1 {} {0.146326188408 0.417931914248 0.18340787378} H9 24 1
1 {} {0.161608988658 0.586835838389 0.0873024849285} H10 25 1
1 {} {0.0921170273948 0.585743499845 0.278141518743} H11 26 1
1 {} {0.364536515026 0.561726304034 0.250415401243} H12 27 1
1 {} {0.346625438272 0.600001710023 0.400776438473} H13 28 1
1 {} {0.460962787596 0.423845833194 0.392877868674} H14 29 1
1 {} {0.43913930355 0.459491790665 0.244273047574} H15 30 1
1 {} {0.331054342396 0.37522117852 0.42352681312} H16 31 1
1 {} {0.401916449139 0.389843607714 0.503241682781} H17 32 1
1 {} {0.301339657625 0.477961877016 0.538163170139} H18 33 1
1 {} {0.348707199868 0.492678487967 0.593388569073} H19 34 1
1 {} {0.482272869434 0.571461998631 0.300895352316} H20 35 1
1 {} {0.465441521732 0.578776715156 0.40673273582} H21 36 1
6 {} {0.657705478134 0.637244259384 0.50701444352} C4 37 1
14 {} {0.618262231991 0.573022522478 0.459803508247} Si6 38 1
14 {} {0.65542636923 0.723721938599 0.46174994469} Si7 39 1
8 {} {0.616138518975 0.581009083273 0.349919591278} O5 40 1
8 {} {0.638587457108 0.498510996367 0.484323892692} O6 41 1
6 {} {0.56096743596 0.578787215829 0.508868973474} C5 42 1
6 {} {0.607657025034 0.774102200026 0.50651466526} C6 43 1
8 {} {0.652479579912 0.712190186303 0.351194529613} O7 44 1
8 {} {0.702590913706 0.766061600685 0.477386715366} O8 45 1
14 {} {0.648710573201 0.420450635126 0.456233507839} Si8 46 1
7 {} {0.603178618074 0.368408127624 0.473884079353} N4 47 1
14 {} {0.583485212315 0.319261052756 0.385330961287} Si9 48 1
14 {} {0.578494494266 0.364248961641 0.579995717113} Si10 49 1
7 {} {0.613462516636 0.383217495997 0.667469660433} N5 50 1
7 {} {0.618314250531 0.256548375787 0.347380238665} N6 51 1
1 {} {0.653841392433 0.638635956434 0.580159118304} H22 52 1
1 {} {0.691831526605 0.618931362603 0.49408984535} H23 53 1
1 {} {0.6282331214 0.623200531432 0.327632432722} H24 54 1
1 {} {0.560631971819 0.569342766036 0.581103971569} H25 55 1
1 {} {0.538921506719 0.541715234276 0.477293388445} H26 56 1
1 {} {0.546306406587 0.628511039827 0.497493261995} H27 57 1
1 {} {0.606844929501 0.824622153895 0.477364245638} H28 58 1
1 {} {0.609915301113 0.779577257751 0.579554061048} H29 59 1
1 {} {0.575436274756 0.750054858763 0.492000958496} H30 60 1
1 {} {0.659551485916 0.750037133749 0.313327217028} H31 61 1
1 {} {0.703101862103 0.800215345445 0.522890906431} H32 62 1
1 {} {0.660115755697 0.415351756482 0.35934643249} H33 63 1
1 {} {0.687889997885 0.399679356513 0.511055760482} H34 64 1
1 {} {0.541684752268 0.287570930137 0.417960403315} H35 65 1
1 {} {0.575375996515 0.361947775139 0.3054455779} H36 66 1
1 {} {0.540860400487 0.412970643664 0.586653180859} H37 67 1
1 {} {0.561734579076 0.294418523288 0.591487243812} H38 68 1
1 {} {0.620009293232 0.432256747105 0.681353956508} H39 69 1
1 {} {0.640652514734 0.354633227739 0.680529038553} H40 70 1
1 {} {0.642628303924 0.267225230971 0.302813813845} H41 71 1
1 {} {0.627627660216 0.217913815836 0.388069664199} 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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@data
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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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Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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