iterations/neb0_image04_iter21.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 {} {0.210305485884 0.527763435166 0.318235655957} C1 1 1
14 {} {0.264222220509 0.490754787869 0.27644451211} Si1 2 1
14 {} {0.163616901325 0.536224484788 0.237274731734} Si2 3 1
8 {} {0.276780389862 0.523742067837 0.178556582604} O1 4 1
8 {} {0.304174652077 0.511075812356 0.347357990884} O2 5 1
6 {} {0.262257336237 0.397570661081 0.26945189807} C2 6 1
6 {} {0.132060599061 0.45653473173 0.219546861095} C3 7 1
8 {} {0.188100288923 0.562090513501 0.142960686373} O3 8 1
8 {} {0.128263478663 0.597339788903 0.264284371102} O4 9 1
14 {} {0.355654996505 0.539978584512 0.352525947181} Si3 10 1
7 {} {0.390318464558 0.477044732096 0.394232248193} N1 11 1
14 {} {0.444671294392 0.475338889355 0.352982918667} Si4 12 1
14 {} {0.370036650396 0.422850322303 0.476968499178} Si5 13 1
7 {} {0.34090267977 0.460652578197 0.562360248657} N2 14 1
7 {} {0.466222000669 0.555333821786 0.358454064098} N3 15 1
1 {} {0.198685403251 0.499146673345 0.376714463865} H1 16 1
1 {} {0.218156340157 0.578602975273 0.342405248008} H2 17 1
1 {} {0.251287925836 0.543987367062 0.147858596343} H3 18 1
1 {} {0.257093676568 0.374565780436 0.335272717899} H4 19 1
1 {} {0.293972428887 0.378535639995 0.242692427513} H5 20 1
1 {} {0.23548081665 0.380495915603 0.224737428311} H6 21 1
1 {} {0.105551409881 0.462748308437 0.169487259298} H7 22 1
1 {} {0.116519298351 0.438807971328 0.281726926548} H8 23 1
1 {} {0.154453261801 0.416724865667 0.195927884797} H9 24 1
1 {} {0.169592363648 0.585195377133 0.0997848798024} H10 25 1
1 {} {0.0998725566772 0.584973081758 0.29030676132} H11 26 1
1 {} {0.372079784611 0.559970857661 0.262679082018} H12 27 1
1 {} {0.354554619325 0.598858496184 0.413624052332} H13 28 1
1 {} {0.468876526739 0.423249273993 0.405758010916} H14 29 1
1 {} {0.446934700543 0.457941185891 0.256229588354} H15 30 1
1 {} {0.338581581856 0.373704555566 0.436650908923} H16 31 1
1 {} {0.409534794622 0.388601540768 0.516182309917} H17 32 1
1 {} {0.309283282672 0.477137995227 0.551376763083} H18 33 1
1 {} {0.356903676215 0.491067267724 0.606339417559} H19 34 1
1 {} {0.4896476003 0.569985169698 0.313333321687} H20 35 1
1 {} {0.471987521729 0.577428969265 0.418475326157} H21 36 1
6 {} {0.650002859291 0.638147975633 0.49439718875} C4 37 1
14 {} {0.610593441803 0.574306466443 0.446637394662} Si6 38 1
14 {} {0.647525117486 0.72473123281 0.449496937087} Si7 39 1
8 {} {0.607951782297 0.582585987984 0.337028285771} O5 40 1
8 {} {0.630209470315 0.499508236034 0.470819677575} O6 41 1
6 {} {0.553718550634 0.580516498304 0.496342165809} C5 42 1
6 {} {0.599958351886 0.775192789233 0.494249896118} C6 43 1
8 {} {0.643328760455 0.7139291452 0.339065108917} O7 44 1
8 {} {0.695154773808 0.766133309719 0.465187139805} O8 45 1
14 {} {0.640750259094 0.421607757809 0.442927492268} Si8 46 1
7 {} {0.595375236572 0.369454466859 0.46102980132} N4 47 1
14 {} {0.575848569767 0.320235760707 0.372452677853} Si9 48 1
14 {} {0.570700852862 0.366086575899 0.567510556153} Si10 49 1
7 {} {0.605925281455 0.384868208239 0.654462890582} N5 50 1
7 {} {0.610850104839 0.257517432025 0.335156884737} N6 51 1
1 {} {0.645791614757 0.639597230956 0.5674571164} H22 52 1
1 {} {0.684052988469 0.619368086024 0.481947338104} H23 53 1
1 {} {0.620401394855 0.624808619086 0.315044492822} H24 54 1
1 {} {0.553664879889 0.570604445664 0.568520331605} H25 55 1
1 {} {0.532049027025 0.543118505927 0.464477032255} H26 56 1
1 {} {0.539038584538 0.630261666461 0.484952573028} H27 57 1
1 {} {0.599205176441 0.825624386529 0.464856176525} H28 58 1
1 {} {0.60201436379 0.780712961842 0.567191544086} H29 59 1
1 {} {0.56788882 0.751052099822 0.479086015131} H30 60 1
1 {} {0.651275577744 0.751345904471 0.301094066051} H31 61 1
1 {} {0.695510012169 0.801158920436 0.509868931211} H32 62 1
1 {} {0.652263950094 0.416586064906 0.346198771727} H33 63 1
1 {} {0.679930628704 0.401247012541 0.49773564983} H34 64 1
1 {} {0.534055965384 0.288222637872 0.405327464133} H35 65 1
1 {} {0.56765510039 0.363064019183 0.292897765636} H36 66 1
1 {} {0.533500342035 0.415473438542 0.573791901612} H37 67 1
1 {} {0.553542819209 0.296651933688 0.579189530437} H38 68 1
1 {} {0.612507653217 0.433472079168 0.669363107858} H39 69 1
1 {} {0.632962018252 0.355790876499 0.667593225578} H40 70 1
1 {} {0.635460757074 0.268578653684 0.290887221388} H41 71 1
1 {} {0.620375748431 0.219717075526 0.376363189969} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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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
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@end
@data
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