iterations/neb0_image09_iter6.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.849598449371 0.308106591092 0.0622366380498} Si1 1 0.0 1
14 {} {0.850324485413 0.385400535827 0.444197858756} Si2 2 0.0 1
14 {} {0.0995324847026 0.30776613006 0.192302614167} Si3 3 0.0 1
14 {} {0.099818914378 0.383666393741 0.317596914027} Si4 4 0.0 1
14 {} {0.860682612996 0.543256890612 0.44002360976} Si5 5 0.0 1
14 {} {0.102980064403 0.537749787547 0.304309264712} Si6 6 0.0 1
14 {} {0.846686464256 0.459290216429 0.0667999421985} Si7 7 0.0 1
14 {} {0.845999674267 0.230173370506 0.442266695507} Si8 8 0.0 1
14 {} {0.0992645079473 0.458694851209 0.191834710316} Si9 9 0.0 1
14 {} {0.0957179230172 0.229370738584 0.313588129795} Si10 10 0.0 1
8 {} {0.317411689673 0.58898492551 0.53135438392} O1 11 0.0 1
14 {} {0.346252145845 0.655285167183 0.519643173955} Si11 12 0.0 1
8 {} {0.113198491413 0.589681372729 0.208196255892} O2 13 0.0 1
1 {} {0.0131893582075 0.594480658175 0.148478606848} H1 14 0.0 1
8 {} {0.334871221429 0.178118468472 0.540180866371} O3 15 0.0 1
1 {} {0.933733278563 0.175407144746 0.600892511229} H2 16 0.0 1
8 {} {0.0845951815795 0.177603438332 0.215948139186} O4 17 0.0 1
1 {} {0.183555995679 0.174055231621 0.155811142461} H3 18 0.0 1
14 {} {0.850387054225 0.308408878976 0.565138962949} Si12 19 0.0 1
14 {} {0.849459459986 0.384893778844 0.938914138042} Si13 20 0.0 1
14 {} {0.0999167828802 0.309823772161 0.694962886103} Si14 21 0.0 1
14 {} {0.10085003489 0.388557786829 0.813239419993} Si15 22 0.0 1
14 {} {0.853012218027 0.537781821694 0.950831231452} Si16 23 0.0 1
14 {} {0.104581571618 0.543202092815 0.820261048693} Si17 24 0.0 1
14 {} {0.85164465853 0.464520816227 0.559999974088} Si18 25 0.0 1
14 {} {0.845977452341 0.22940839222 0.942475004172} Si19 26 0.0 1
14 {} {0.101530168188 0.46673027387 0.690217453231} Si20 27 0.0 1
14 {} {0.09618406499 0.230666232443 0.814916801094} Si21 28 0.0 1
8 {} {0.363690294351 0.589704191037 0.0467591555739} O5 29 0.0 1
1 {} {0.263483381513 0.594252970777 0.107151043493} H4 30 0.0 1
8 {} {0.109415995898 0.603523021175 0.780697516773} O6 31 0.0 1
1 {} {0.108930919333 0.627248648607 0.706839975674} H5 32 0.0 1
8 {} {0.334944652432 0.177957883795 0.0410375968073} O7 33 0.0 1
1 {} {0.933880166342 0.174271674706 0.100988356545} H6 34 0.0 1
8 {} {0.0851373564116 0.180158482864 0.713811280612} O8 35 0.0 1
1 {} {0.184613970958 0.176273546278 0.65402800877} H7 36 0.0 1
14 {} {0.349728001926 0.308149307561 0.0624114948486} Si22 37 0.0 1
14 {} {0.350443190593 0.384636346774 0.443375238614} Si23 38 0.0 1
14 {} {0.599763685295 0.30838870227 0.192360907691} Si24 39 0.0 1
14 {} {0.60083234848 0.384418019237 0.317814714198} Si25 40 0.0 1
14 {} {0.348841997789 0.539948665232 0.436159329453} Si26 41 0.0 1
14 {} {0.60625147807 0.543620128434 0.314364324842} Si27 42 0.0 1
14 {} {0.354758662507 0.459013866631 0.0692699932504} Si28 43 0.0 1
14 {} {0.345505771643 0.229756623038 0.44215218082} Si29 44 0.0 1
14 {} {0.602363950648 0.462142942667 0.20107445932} Si30 45 0.0 1
14 {} {0.59579691883 0.229955540087 0.313882886648} Si31 46 0.0 1
8 {} {0.875019113756 0.590982980977 0.541109820462} O9 47 0.0 1
1 {} {0.954540014053 0.62158058574 0.537228993646} H8 48 0.0 1
8 {} {0.618325499574 0.591292311605 0.207675894502} O10 49 0.0 1
1 {} {0.515549428101 0.595915198411 0.150276222722} H9 50 0.0 1
8 {} {0.83459025625 0.178684252927 0.540691548678} O11 51 0.0 1
1 {} {0.433797843941 0.174777835063 0.600497009631} H10 52 0.0 1
8 {} {0.585072096701 0.178293043511 0.21591182184} O12 53 0.0 1
1 {} {0.684063652018 0.17463912696 0.155819094289} H11 54 0.0 1
14 {} {0.349076082194 0.307886504794 0.564861841234} Si32 55 0.0 1
14 {} {0.35174358523 0.385050617329 0.939587589772} Si33 56 0.0 1
14 {} {0.599574981165 0.308862718235 0.693519515132} Si34 57 0.0 1
14 {} {0.600493919999 0.387026610407 0.811824605738} Si35 58 0.0 1
14 {} {0.354646728366 0.537249219213 0.953771212048} Si36 59 0.0 1
14 {} {0.601070392605 0.541792819465 0.818267511775} Si37 60 0.0 1
14 {} {0.351515942334 0.463074628019 0.560361178144} Si38 61 0.0 1
14 {} {0.346195235003 0.229449615135 0.942671533461} Si39 62 0.0 1
14 {} {0.60160157401 0.465142001192 0.690293781535} Si40 63 0.0 1
14 {} {0.596004176989 0.230160289083 0.814602280321} Si41 64 0.0 1
8 {} {0.862000130138 0.590351169407 0.0435858721396} O13 65 0.0 1
1 {} {0.763300661912 0.594372072397 0.105772037478} H12 66 0.0 1
8 {} {0.595649739738 0.597262560008 0.74278040422} O14 67 0.0 1
14 {} {0.592318044861 0.662857741015 0.741176891561} Si42 68 0.0 1
8 {} {0.834916683042 0.177922781077 0.0408564817966} O15 69 0.0 1
1 {} {0.433951006137 0.174435773774 0.101164258842} H13 70 0.0 1
8 {} {0.584795080853 0.179380925456 0.71426326929} O16 71 0.0 1
1 {} {0.68409506002 0.175842284211 0.654220872889} H14 72 0.0 1
7 {} {0.454746065025 0.68774409474 0.635697695992} N 73 0.0 1
1 {} {0.441550635182 0.752133409331 0.646497206263} H16 74 0.0 1
9 {} {0.789486308853 0.680943759052 0.721994428614} F4 75 0.0 1
9 {} {0.273996840535 0.682674145833 0.396154273078} F5 76 0.0 1
9 {} {0.539671660272 0.68018548659 0.877834850413} F3 77 0.0 1
9 {} {0.14115087677 0.662794905941 0.587410934811} F1 78 0.0 1
9 {} {0.436892822851 0.790739637173 0.662303945932} F2 79 0.0 1
9 {} {0.545301389243 0.658426886873 0.452769614331} F6 80 0.0 1
@end
@Columns Cell
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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}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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 {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end