iterations/neb0_image06_iter69.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_image06
@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 {} {0.215899524881 0.52659240521 0.327632585914} C1 1 1
14 {} {0.268755730305 0.488912962873 0.285117451014} Si1 2 1
14 {} {0.16925567841 0.53538647962 0.246750422751} Si2 3 1
8 {} {0.282524955301 0.522776745228 0.18850971542} O1 4 1
8 {} {0.307192581044 0.509806431499 0.357691234754} O2 5 1
6 {} {0.267956081996 0.396317069589 0.27882734518} C2 6 1
6 {} {0.137591365252 0.455495712842 0.228704868042} C3 7 1
8 {} {0.193581998105 0.561304691001 0.152090439934} O3 8 1
8 {} {0.133454025115 0.596104489098 0.273571517863} O4 9 1
14 {} {0.359935511518 0.538058451838 0.362112032677} Si3 10 1
7 {} {0.394136662453 0.474142371559 0.40311508136} N1 11 1
14 {} {0.448517141629 0.470811907197 0.360233289808} Si4 12 1
14 {} {0.374985466695 0.421391979124 0.488148397723} Si5 13 1
7 {} {0.346483563814 0.460845341708 0.571003345253} N2 14 1
7 {} {0.473336739364 0.553031259134 0.358275437119} N3 15 1
1 {} {0.204214514787 0.498065132225 0.38609963125} H1 16 1
1 {} {0.223812425785 0.57759875968 0.351545129065} H2 17 1
1 {} {0.257037676858 0.542766346451 0.157122786171} H3 18 1
1 {} {0.262877729071 0.373747091114 0.344651378302} H4 19 1
1 {} {0.299718578011 0.377694553825 0.252278896706} H5 20 1
1 {} {0.24143628296 0.379277712451 0.234454543729} H6 21 1
1 {} {0.111052589712 0.461507657585 0.178356057984} H7 22 1
1 {} {0.122174363564 0.437657599004 0.291217210984} H8 23 1
1 {} {0.160404039639 0.415878560063 0.205185228096} H9 24 1
1 {} {0.175335821627 0.584232191385 0.10910832329} H10 25 1
1 {} {0.105629215622 0.583986258903 0.299698450327} H11 26 1
1 {} {0.375411189369 0.559093682932 0.270311212004} H12 27 1
1 {} {0.360690561255 0.596978824444 0.422403049885} H13 28 1
1 {} {0.476606043949 0.422715153491 0.415612113271} H14 29 1
1 {} {0.45067222854 0.456419224583 0.266809029056} H15 30 1
1 {} {0.343985866122 0.371730740762 0.446504731522} H16 31 1
1 {} {0.415449685212 0.388221055835 0.523786513619} H17 32 1
1 {} {0.314514133617 0.475460237752 0.559921962336} H18 33 1
1 {} {0.363556978514 0.48921729875 0.6149216016} H19 34 1
1 {} {0.495731205955 0.573938591473 0.317774976351} H20 35 1
1 {} {0.472641694395 0.579437822968 0.421035948619} H21 36 1
6 {} {0.644844896404 0.64265364391 0.485462467055} C4 37 1
14 {} {0.606571115056 0.574996318553 0.438865112104} Si6 38 1
14 {} {0.641770362155 0.727658936886 0.439180489861} Si7 39 1
8 {} {0.601888395295 0.583214331258 0.328409170765} O5 40 1
8 {} {0.626350086074 0.499352566712 0.460621209593} O6 41 1
6 {} {0.549647019424 0.581283336522 0.490889419586} C5 42 1
6 {} {0.594856702058 0.77560569933 0.484976100281} C6 43 1
8 {} {0.638187724387 0.714636603598 0.330301544479} O7 44 1
8 {} {0.688789822083 0.767791181727 0.454751669291} O8 45 1
14 {} {0.635528145547 0.420790175137 0.434686109822} Si8 46 1
7 {} {0.589233161276 0.370366359812 0.449543765621} N4 47 1
14 {} {0.571630651773 0.321855462756 0.365605607346} Si9 48 1
14 {} {0.565013412737 0.36847180366 0.558984016339} Si10 49 1
7 {} {0.600487408004 0.386060744627 0.645184796454} N5 50 1
7 {} {0.604659276089 0.258986425596 0.326041811834} N6 51 1
1 {} {0.642309677921 0.642067482245 0.559141994604} H22 52 1
1 {} {0.677945194768 0.620521567077 0.471560360177} H23 53 1
1 {} {0.614477494751 0.626885495553 0.306855281554} H24 54 1
1 {} {0.550695157766 0.572532198812 0.562837779431} H25 55 1
1 {} {0.528607864526 0.542720206695 0.466456985939} H26 56 1
1 {} {0.533133175943 0.630952670805 0.479195596921} H27 57 1
1 {} {0.594093016704 0.825561874278 0.455147098093} H28 58 1
1 {} {0.596467073325 0.781394221886 0.557849868865} H29 59 1
1 {} {0.563250664307 0.750934972189 0.469281494922} H30 60 1
1 {} {0.645403317274 0.752502408799 0.292440768157} H31 61 1
1 {} {0.689944369852 0.803237358752 0.500793389849} H32 62 1
1 {} {0.64678626882 0.417376584509 0.336285009448} H33 63 1
1 {} {0.674449944996 0.400641417014 0.487739805349} H34 64 1
1 {} {0.528475066548 0.289904738843 0.396396593654} H35 65 1
1 {} {0.561659678494 0.364697803937 0.283142308417} H36 66 1
1 {} {0.528077094568 0.416048406055 0.564432850125} H37 67 1
1 {} {0.548112995537 0.297574685526 0.569592126435} H38 68 1
1 {} {0.606555348278 0.433899519094 0.660180770342} H39 69 1
1 {} {0.627285863098 0.356795634905 0.658051725012} H40 70 1
1 {} {0.629641490904 0.269896244309 0.281313368279} H41 71 1
1 {} {0.614289062056 0.22083106938 0.367027698612} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Table string {{}}
Type string atom
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@data
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