iterations/neb0_image03_iter11.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848280304316 0.307039526461 0.0630224025191} Si1 1 0.0 1
14 {} {0.84868648621 0.385126272554 0.444607545096} Si2 2 0.0 1
14 {} {0.0981502165716 0.306970625781 0.193059960795} Si3 3 0.0 1
14 {} {0.0985006131554 0.383113958011 0.317905959874} Si4 4 0.0 1
14 {} {0.855780629008 0.541144222116 0.435769318408} Si5 5 0.0 1
14 {} {0.103261338091 0.537254943924 0.307322714509} Si6 6 0.0 1
14 {} {0.848475700788 0.458283718625 0.06551508362} Si7 7 0.0 1
14 {} {0.84465364993 0.229183701131 0.442144248661} Si8 8 0.0 1
14 {} {0.0990827875503 0.458269571098 0.192837129131} Si9 9 0.0 1
14 {} {0.0945971546539 0.228507369499 0.313995694983} Si10 10 0.0 1
8 {} {0.35212013214 0.592292292778 0.52156612921} O1 11 0.0 1
14 {} {0.34403171026 0.657686976897 0.525955891941} Si11 12 0.0 1
8 {} {0.112041422261 0.589503788063 0.211607399076} O2 13 0.0 1
1 {} {0.0121538529201 0.59348993149 0.151478547437} H1 14 0.0 1
8 {} {0.333718460965 0.177777628156 0.54122198387} O3 15 0.0 1
1 {} {0.93287770714 0.174744329843 0.601725552118} H2 16 0.0 1
8 {} {0.083543921223 0.176868208402 0.216031776775} O4 17 0.0 1
1 {} {0.182514536022 0.173320381312 0.155872967908} H3 18 0.0 1
14 {} {0.848390369811 0.307610713199 0.564373822701} Si12 19 0.0 1
14 {} {0.849148689016 0.383542164181 0.938995873093} Si13 20 0.0 1
14 {} {0.0983241186263 0.308038885204 0.693731944594} Si14 21 0.0 1
14 {} {0.0994068586951 0.386160822192 0.812281870818} Si15 22 0.0 1
14 {} {0.850411401161 0.536822375418 0.949917526673} Si16 23 0.0 1
14 {} {0.0985284335386 0.53907537166 0.824828771977} Si17 24 0.0 1
14 {} {0.850187860773 0.464020964791 0.561988886151} Si18 25 0.0 1
14 {} {0.844647876708 0.228433255726 0.942799067028} Si19 26 0.0 1
14 {} {0.0994136239796 0.464635904426 0.692344274555} Si20 27 0.0 1
14 {} {0.0946943406815 0.229333561805 0.814911673375} Si21 28 0.0 1
8 {} {0.36140887526 0.588842471031 0.0462027230812} O5 29 0.0 1
1 {} {0.261773760559 0.593473848713 0.106432868524} H4 30 0.0 1
8 {} {0.117598612531 0.59813152667 0.752382294175} O6 31 0.0 1
1 {} {0.0363746105175 0.625646521856 0.728044907232} H5 32 0.0 1
8 {} {0.333613077762 0.176873649479 0.0410896842778} O7 33 0.0 1
1 {} {0.932659401756 0.173428432705 0.101334589193} H6 34 0.0 1
8 {} {0.0838175331385 0.178505790705 0.714672785906} O8 35 0.0 1
1 {} {0.183170098701 0.174980715609 0.65466875523} H7 36 0.0 1
14 {} {0.34812929431 0.307021359303 0.0630930574132} Si22 37 0.0 1
14 {} {0.348993099496 0.384727230863 0.444118461772} Si23 38 0.0 1
14 {} {0.598259107586 0.307040091283 0.192910231477} Si24 39 0.0 1
14 {} {0.599096492702 0.383211999298 0.317694701043} Si25 40 0.0 1
14 {} {0.35356586447 0.538944430776 0.433423930188} Si26 41 0.0 1
14 {} {0.605696462268 0.53851022131 0.309009829198} Si27 42 0.0 1
14 {} {0.350306152104 0.458160228399 0.0664704747032} Si28 43 0.0 1
14 {} {0.344666202656 0.228995516873 0.442072807413} Si29 44 0.0 1
14 {} {0.600249008708 0.459021810553 0.194924514151} Si30 45 0.0 1
14 {} {0.594666642397 0.228550707062 0.313873845381} Si31 46 0.0 1
8 {} {0.850885676085 0.594623461522 0.523981366793} O9 47 0.0 1
1 {} {0.944127497554 0.621252765092 0.523614453195} H8 48 0.0 1
8 {} {0.614962532922 0.589439147583 0.209619612964} O10 49 0.0 1
1 {} {0.513237861255 0.593678120629 0.150852127111} H9 50 0.0 1
8 {} {0.833653958414 0.178057549993 0.54152798097} O11 51 0.0 1
1 {} {0.432802550201 0.174446458811 0.601490267535} H10 52 0.0 1
8 {} {0.5838219657 0.176914136102 0.215886389167} O12 53 0.0 1
1 {} {0.682713927325 0.17339463469 0.155631476926} H11 54 0.0 1
14 {} {0.348153788621 0.307368319093 0.564347095224} Si32 55 0.0 1
14 {} {0.349337445256 0.383557834235 0.939299354127} Si33 56 0.0 1
14 {} {0.598269007282 0.307778988351 0.693440767128} Si34 57 0.0 1
14 {} {0.599240353241 0.385675130397 0.812316510685} Si35 58 0.0 1
14 {} {0.349369782604 0.536637172446 0.951240861508} Si36 59 0.0 1
14 {} {0.598142021033 0.539819372291 0.822537431929} Si37 60 0.0 1
14 {} {0.349820396815 0.463158236204 0.562683057266} Si38 61 0.0 1
14 {} {0.344595409616 0.228422282955 0.94288489762} Si39 62 0.0 1
14 {} {0.60012205484 0.463998083945 0.692151551998} Si40 63 0.0 1
14 {} {0.594594176707 0.229193680062 0.814911236699} Si41 64 0.0 1
8 {} {0.86205895926 0.589374162447 0.0441187214539} O13 65 0.0 1
1 {} {0.762466084291 0.593450557927 0.104925869429} H12 66 0.0 1
8 {} {0.592903931566 0.59479649951 0.74279483586} O14 67 0.0 1
14 {} {0.599700334602 0.659976206247 0.740207435386} Si42 68 0.0 1
8 {} {0.833794309605 0.176897411315 0.0410384172279} O15 69 0.0 1
1 {} {0.432618167713 0.173362357323 0.101235047683} H13 70 0.0 1
8 {} {0.583669513679 0.178320697275 0.714830753865} O16 71 0.0 1
1 {} {0.682970223623 0.174928087789 0.654725626913} H14 72 0.0 1
7 {} {0.464266525471 0.686392683689 0.636530083895} N 73 0.0 1
1 {} {0.454291564315 0.730153130613 0.641094099987} H16 74 0.0 1
9 {} {0.803569913466 0.67432646265 0.721483277304} F4 75 0.0 1
9 {} {0.362384884663 0.680724503817 0.386108083772} F5 76 0.0 1
9 {} {0.556044181067 0.680683275798 0.876016896191} F3 77 0.0 1
9 {} {0.140422374177 0.668193311672 0.551466706775} F1 78 0.0 1
9 {} {0.428921134064 0.791533888168 0.663963760415} F2 79 0.0 1
9 {} {0.568441676014 0.761587684385 0.535060799786} F6 80 0.0 1
@end
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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}}}
@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