iterations/neb0_image02_iter6.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_image02
@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 {} {0.205079951936 0.528717437344 0.309848750078} C1 1 1
14 {} {0.25900185198 0.49174921238 0.268054671036} Si1 2 1
14 {} {0.158372846224 0.537219384528 0.228862206943} Si2 3 1
8 {} {0.271633572217 0.524890912781 0.170260748782} O1 4 1
8 {} {0.299014686712 0.511984974383 0.338998066226} O2 5 1
6 {} {0.257049073632 0.39857420494 0.260998997662} C2 6 1
6 {} {0.126850620251 0.457480206699 0.211094726564} C3 7 1
8 {} {0.182877593124 0.562993569971 0.134563968061} O3 8 1
8 {} {0.123043568396 0.598377553416 0.255754549284} O4 9 1
14 {} {0.350503807256 0.540967931591 0.344085086629} Si3 10 1
7 {} {0.385244066792 0.478023241125 0.385687899129} N1 11 1
14 {} {0.439653074079 0.476452101843 0.344813254557} Si4 12 1
14 {} {0.364873223138 0.423829058535 0.468530152508} Si5 13 1
7 {} {0.335722401388 0.461621922209 0.553919092102} N2 14 1
7 {} {0.461626136669 0.556130633321 0.350994002995} N3 15 1
1 {} {0.193483723485 0.500102743673 0.368312476104} H1 16 1
1 {} {0.21292781657 0.579537985542 0.334016861104} H2 17 1
1 {} {0.246093046806 0.5449371864 0.139490487272} H3 18 1
1 {} {0.251905286665 0.375575949742 0.32683706791} H4 19 1
1 {} {0.28878160935 0.379527467149 0.234225158376} H5 20 1
1 {} {0.230289474233 0.38144443742 0.216308522825} H6 21 1
1 {} {0.100338190898 0.4636749784 0.161041555472} H7 22 1
1 {} {0.111319694149 0.439734816729 0.273286376621} H8 23 1
1 {} {0.14927168471 0.41768555402 0.187474073813} H9 24 1
1 {} {0.164407005427 0.586121359368 0.0913626688681} H10 25 1
1 {} {0.0946733769634 0.585999705465 0.281831056285} H11 26 1
1 {} {0.366868117392 0.560893493687 0.254211680282} H12 27 1
1 {} {0.349350010946 0.599754740306 0.405115097062} H13 28 1
1 {} {0.463673015122 0.424056444174 0.397446414526} H14 29 1
1 {} {0.441773142109 0.459142207891 0.248089915344} H15 30 1
1 {} {0.333367237488 0.374658009755 0.428244160619} H16 31 1
1 {} {0.404311976437 0.389568333685 0.507805545229} H17 32 1
1 {} {0.304101355416 0.478108291559 0.542977076989} H18 33 1
1 {} {0.351719707746 0.49200936143 0.597903264343} H19 34 1
1 {} {0.484499635252 0.571123514274 0.305066577465} H20 35 1
1 {} {0.467462197414 0.578354672632 0.410931802717} H21 36 1
6 {} {0.655100102441 0.637070657874 0.502810959858} C4 37 1
14 {} {0.615612410618 0.573254818693 0.454943016053} Si6 38 1
14 {} {0.652763045025 0.723764984481 0.458047188865} Si7 39 1
8 {} {0.613314114761 0.581546034741 0.345296845645} O5 40 1
8 {} {0.635323051399 0.498522579874 0.47920254292} O6 41 1
6 {} {0.558517859057 0.579399160997 0.504059465147} C5 42 1
6 {} {0.605167132052 0.774229069273 0.50272053725} C6 43 1
8 {} {0.648413883892 0.712994316539 0.347494970192} O7 44 1
8 {} {0.700344428266 0.765118101142 0.473635777352} O8 45 1
14 {} {0.645900741714 0.420650271085 0.45129219002} Si8 46 1
7 {} {0.600603328723 0.3684912944 0.469554815383} N4 47 1
14 {} {0.581070699494 0.319205070169 0.380882449105} Si9 48 1
14 {} {0.575905060723 0.365127309529 0.575662588296} Si10 49 1
7 {} {0.611162229084 0.383935872492 0.662905590829} N5 50 1
7 {} {0.616052373152 0.25656038088 0.343635665093} N6 51 1
1 {} {0.650973242797 0.638651443238 0.575925151635} H22 52 1
1 {} {0.689163855538 0.618328740826 0.490391339538} H23 53 1
1 {} {0.6256448739 0.623922886685 0.323450046245} H24 54 1
1 {} {0.558673792291 0.569465156967 0.576132666478} H25 55 1
1 {} {0.536476487384 0.542464006803 0.47222133193} H26 56 1
1 {} {0.544085808992 0.629378541374 0.493145533465} H27 57 1
1 {} {0.604409046983 0.824635579421 0.473315118917} H28 58 1
1 {} {0.607218714869 0.779730690512 0.575659284441} H29 59 1
1 {} {0.573094298171 0.750044361756 0.487507443814} H30 60 1
1 {} {0.656473045683 0.750397444621 0.309556144841} H31 61 1
1 {} {0.700708436365 0.800153154423 0.518262271199} H32 62 1
1 {} {0.657468699044 0.415590720466 0.35456160834} H33 63 1
1 {} {0.685114638385 0.400268796648 0.506123442637} H34 64 1
1 {} {0.539270765398 0.287260456216 0.413782159358} H35 65 1
1 {} {0.572871039198 0.362118038443 0.301326585384} H36 66 1
1 {} {0.538733603143 0.414541545587 0.58215069715} H37 67 1
1 {} {0.55872469953 0.295722512782 0.587653877748} H38 68 1
1 {} {0.61770655611 0.432520629688 0.677830288348} H39 69 1
1 {} {0.638157632935 0.354799565515 0.675997523353} H40 70 1
1 {} {0.640682191183 0.267619811522 0.299376908169} H41 71 1
1 {} {0.625612189596 0.218795339642 0.3848500911} 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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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