iterations/neb0_image02_iter57.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 {} {0.205300922627 0.528985800215 0.309419050705} C1 1 1
14 {} {0.259296132923 0.491530649335 0.268317497633} Si1 2 1
14 {} {0.158366166094 0.537058931059 0.229004027085} Si2 3 1
8 {} {0.271581755368 0.523116941192 0.169556697263} O1 4 1
8 {} {0.299221568861 0.512013420526 0.338418584817} O2 5 1
6 {} {0.256929868943 0.39833467481 0.261850583167} C2 6 1
6 {} {0.126714895627 0.457484201937 0.211420925758} C3 7 1
8 {} {0.18243050224 0.56275888746 0.134161643324} O3 8 1
8 {} {0.123183439889 0.598121339808 0.257395598174} O4 9 1
14 {} {0.350775548127 0.541041503831 0.344597890001} Si3 10 1
7 {} {0.385479084964 0.478481672187 0.386341057847} N1 11 1
14 {} {0.439629198826 0.475960745787 0.344240083771} Si4 12 1
14 {} {0.365251208057 0.424021251235 0.468558240648} Si5 13 1
7 {} {0.335731204599 0.461138418838 0.554254832167} N2 14 1
7 {} {0.461751679615 0.555434387753 0.349405650545} N3 15 1
1 {} {0.193681209638 0.500747176714 0.368204225218} H1 16 1
1 {} {0.213234718354 0.579901678058 0.333236311086} H2 17 1
1 {} {0.246423657665 0.544643293658 0.139098805918} H3 18 1
1 {} {0.251592564739 0.374912744828 0.327345006905} H4 19 1
1 {} {0.288635704896 0.37911772019 0.235106127202} H5 20 1
1 {} {0.230205504453 0.381659899254 0.216773450889} H6 21 1
1 {} {0.100408618528 0.464052280731 0.161099254448} H7 22 1
1 {} {0.110937134124 0.439848698688 0.273387063469} H8 23 1
1 {} {0.14902130004 0.417543267015 0.187869953035} H9 24 1
1 {} {0.163852025336 0.586320532117 0.0917682514691} H10 25 1
1 {} {0.0947521607072 0.58540554688 0.282806653187} H11 26 1
1 {} {0.367260505178 0.561551262799 0.255212448968} H12 27 1
1 {} {0.349381109885 0.599916472498 0.405864671233} H13 28 1
1 {} {0.46362556916 0.423385433888 0.396330046853} H14 29 1
1 {} {0.441531259819 0.458130257892 0.247447451996} H15 30 1
1 {} {0.334046143078 0.374761934502 0.428098897359} H16 31 1
1 {} {0.404863555565 0.38960263752 0.507948879344} H17 32 1
1 {} {0.30403526154 0.477262228232 0.542156592961} H18 33 1
1 {} {0.351176519856 0.492394350567 0.597831596026} H19 34 1
1 {} {0.485055748225 0.570336391485 0.304563983787} H20 35 1
1 {} {0.466717169064 0.578437008591 0.409206326609} H21 36 1
6 {} {0.655352570515 0.637490112697 0.502542239061} C4 37 1
14 {} {0.615697277593 0.573672348022 0.455879791936} Si6 38 1
14 {} {0.652520163956 0.72424139558 0.457549797846} Si7 39 1
8 {} {0.612065434564 0.582064086529 0.346591458233} O5 40 1
8 {} {0.635977274634 0.498874686204 0.479455898388} O6 41 1
6 {} {0.558932638026 0.579255209267 0.506269568834} C5 42 1
6 {} {0.604978755772 0.774680556895 0.502692972135} C6 43 1
8 {} {0.648242277343 0.713150243329 0.347262575629} O7 44 1
8 {} {0.700033384265 0.766139984023 0.472232638607} O8 45 1
14 {} {0.646314689098 0.420804975746 0.451279344448} Si8 46 1
7 {} {0.601019041193 0.368675622491 0.46938265384} N4 47 1
14 {} {0.580932800182 0.319641291026 0.379744832195} Si9 48 1
14 {} {0.576106479049 0.36431006575 0.575377894353} Si10 49 1
7 {} {0.611411730179 0.384300449566 0.661407579766} N5 50 1
7 {} {0.615210995942 0.256159349356 0.342071181373} N6 51 1
1 {} {0.651437425965 0.638940198106 0.575713601476} H22 52 1
1 {} {0.689523643256 0.619503956998 0.489519662464} H23 53 1
1 {} {0.625053739368 0.623447596237 0.323743580967} H24 54 1
1 {} {0.558630450245 0.57036620828 0.578617502058} H25 55 1
1 {} {0.537379878933 0.54144706324 0.474752145827} H26 56 1
1 {} {0.544001849805 0.628774256707 0.493736493141} H27 57 1
1 {} {0.604272933447 0.825060450069 0.473100938939} H28 58 1
1 {} {0.607118005697 0.780419603168 0.57563985909} H29 59 1
1 {} {0.572824868298 0.750605038928 0.4878384706} H30 60 1
1 {} {0.656558863901 0.750136368181 0.309124631796} H31 61 1
1 {} {0.700503847876 0.80069999928 0.517971725662} H32 62 1
1 {} {0.657518629938 0.415827575769 0.355087694696} H33 63 1
1 {} {0.685357420684 0.400614358539 0.506482685759} H34 64 1
1 {} {0.539286460408 0.288401335709 0.413881247274} H35 65 1
1 {} {0.573093717217 0.36271558248 0.301405841371} H36 66 1
1 {} {0.538387868095 0.413159110074 0.582783584238} H37 67 1
1 {} {0.559422676025 0.29489118113 0.587570630615} H38 68 1
1 {} {0.617211124501 0.432923222565 0.677815474708} H39 69 1
1 {} {0.638420750353 0.354965791895 0.676626316673} H40 70 1
1 {} {0.640107166261 0.267371087454 0.297833818156} H41 71 1
1 {} {0.624690472077 0.218158905617 0.382523587353} 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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@end
@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
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@data
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