job.id 57 job.name {3.3A-->1.3A 716(baba-1) Si-CH2H...H2N-Si two dimer closed (TSS-2)} job.description { } job.status finished job.submitted {2024-09-29 00:17:27} job.started {2024-09-29 00:17:28} job.finished {2024-09-29 06:26:43} job.queue 6 job.errormsg {} job.pid 0 job.userid 2 job.priority 5 job.jobserverid 2 data.simulationoptions {_description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ Simulation _version_ 2.0 a 1 alpha 1 andersen_prob 0.1 averagefrequency 40.0 b 1 beta 1 c 1 calculation {Single Point} convergence 0.02 eachstep 0 econvergence 1.0e-03 endtemperature {} ensemble {micro canonical (nVE)} gamma 1 mintrjfile trajectory.data mintrjfrequency 1 nosemass {} npt_alpha constrain npt_aparam none npt_beta constrain npt_bparam none npt_constraints isotropic npt_cparam none npt_gamma constrain npt_monitoralpha none npt_monitoraparam none npt_monitorbeta none npt_monitorbparam none npt_monitorcparam none npt_monitorgamma none npt_monitorvolume monitor npt_volume none nsteps 100 nve_thermostat Nosé-Hoover nvt_thermostat Nosé-Hoover paircorrdistance 16.0 paircorrslots 256 pmass {} relaxalgo {Conjugate Gradient} relaxatompos 1 relaxatoms 1 relaxcell 0 relaxvolume 0 restart_md {} restart_md_prefix {} strain 0.01 strains 0.005 temperature 298.0 time 120.0 timestep 4.0 trjfile trajectory.data trjfrequency 1 use_wavecars 0 version 6 yinatoms {} yinyang 0} data.simulationdimeroptions {_description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ Simulation _version_ 2.0 a 1 alpha 1 andersen_prob 0.1 averagefrequency 40.0 b 1 beta 1 c 1 calculation {Single Point} convergence 0.02 eachstep 0 econvergence 1.0e-03 endtemperature {} ensemble {micro canonical (nVE)} gamma 1 mintrjfile trajectory.data mintrjfrequency 1 nosemass {} npt_alpha constrain npt_aparam none npt_beta constrain npt_bparam none npt_constraints isotropic npt_cparam none npt_gamma constrain npt_monitoralpha none npt_monitoraparam none npt_monitorbeta none npt_monitorbparam none npt_monitorcparam none npt_monitorgamma none npt_monitorvolume monitor npt_volume none nsteps 100 nve_thermostat Nosé-Hoover nvt_thermostat Nosé-Hoover paircorrdistance 16.0 paircorrslots 256 pmass {} relaxalgo {Conjugate Gradient} relaxatompos 1 relaxatoms 1 relaxcell 0 relaxvolume 0 restart_md {} restart_md_prefix {} strain 0.01 strains 0.005 temperature 298.0 time 120.0 timestep 4.0 trjfile trajectory.data trjfrequency 1 use_wavecars 0 version 6 yinatoms {} yinyang 0} data.system {@Title Untitled @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 {} {0.35014490977 0.549854398356 0.593681666597} C1 1 1 14 {} {0.328054723617 0.525653060511 0.706405583649} Si1 2 1 14 {} {0.40805886159 0.582836638269 0.58952927102} Si2 3 1 8 {} {0.332889223383 0.59005197732 0.775054281728} O1 4 1 8 {} {0.274458538158 0.508716007136 0.696491871222} O2 5 1 6 {} {0.355780901516 0.449438947963 0.752536225626} C2 6 1 6 {} {0.452774685577 0.517780808145 0.590590903249} C3 7 1 8 {} {0.411484972718 0.631342513216 0.680868368571} O3 8 1 8 {} {0.413678781087 0.630212657428 0.498712752691} O4 9 1 14 {} {0.222097563793 0.514154723492 0.726575883246} Si3 10 1 7 {} {0.20240712805 0.435580677626 0.758540289481} N1 11 1 14 {} {0.166822796955 0.431525437121 0.851126680799} Si4 12 1 14 {} {0.217550123865 0.365365055542 0.694526515705} Si5 13 1 7 {} {0.218493221544 0.377732223874 0.580942785589} N2 14 1 7 {} {0.119262336254 0.479841222087 0.84475926272} N3 15 1 1 {} {0.347589659691 0.507128819715 0.547413104297} H1 16 1 1 {} {0.327945903403 0.589216011009 0.567259634351} H2 17 1 1 {} {0.358958844286 0.617738697842 0.76133182608} H3 18 1 1 {} {0.351933498799 0.405968142983 0.708213524754} H4 19 1 1 {} {0.341032253215 0.436413143386 0.817461495921} H5 20 1 1 {} {0.391636263054 0.45797359901 0.76314957872} H6 21 1 1 {} {0.486035991737 0.541163613537 0.591529720884} H7 22 1 1 {} {0.450702051004 0.485491399085 0.531267953084} H8 23 1 1 {} {0.450160726759 0.48551674148 0.649739471618} H9 24 1 1 {} {0.438332397128 0.657822326738 0.688306585489} H10 25 1 1 {} {0.442360122132 0.628760709344 0.468963295037} H11 26 1 1 {} {0.216145555856 0.560062705511 0.804264569198} H12 27 1 1 {} {0.196764669377 0.540357599617 0.648482986801} H13 28 1 1 {} {0.153916022311 0.359868320173 0.859951437384} H14 29 1 1 {} {0.190366353548 0.456078214416 0.932362917965} H15 30 1 1 {} {0.263483180034 0.343275338776 0.718760890077} H16 31 1 1 {} {0.184310701703 0.312248778127 0.71551640215} H17 32 1 1 {} {0.245221083876 0.400549916265 0.552377496336} H18 33 1 1 {} {0.19007157709 0.389100072426 0.54717606705} H19 34 1 1 {} {0.119416356323 0.527774806217 0.867295772465} H20 35 1 1 {} {0.0963068771127 0.473467872211 0.795608651078} H21 36 1 6 {} {0.629139938244 0.692711817363 0.289248410431} C4 37 1 14 {} {0.661769927548 0.620376896373 0.33659302441} Si6 38 1 14 {} {0.638703151715 0.715721798293 0.170415579211} Si7 39 1 8 {} {0.714290557775 0.625408038646 0.304177970939} O5 40 1 8 {} {0.660512905958 0.626399310284 0.446488842221} O6 41 1 6 {} {0.637098864733 0.537697265638 0.306493106} C5 42 1 6 {} {0.607744401783 0.661495886783 0.0897072995602} C6 43 1 8 {} {0.693936661787 0.70868363464 0.157019182861} O7 44 1 8 {} {0.627357020703 0.795885880338 0.150223610509} O8 45 1 14 {} {0.687335807558 0.626969126981 0.542178887619} Si8 46 1 7 {} {0.664461118608 0.566881639222 0.612452016858} N4 47 1 14 {} {0.699786562265 0.516231990657 0.676977256344} Si9 48 1 14 {} {0.606410060888 0.558486635649 0.61390319055} Si10 49 1 7 {} {0.577116017403 0.633205428989 0.604056619152} N5 50 1 7 {} {0.730641291528 0.554544813334 0.758947305098} N6 51 1 1 {} {0.593186425612 0.684088545638 0.299820257071} H22 52 1 1 {} {0.638074080754 0.737157606157 0.329197352693} H23 53 1 1 {} {0.718867929662 0.654029520852 0.251909133724} H24 54 1 1 {} {0.603241743325 0.531863211262 0.333661515359} H25 55 1 1 {} {0.657761067661 0.497021922454 0.333584123722} H26 56 1 1 {} {0.635421810078 0.530932784104 0.233750474378} H27 57 1 1 {} {0.61546493211 0.675329057139 0.0203633179013} H28 58 1 1 {} {0.571414385601 0.665505487071 0.0987995381337} H29 59 1 1 {} {0.616778739439 0.608580232948 0.0984705909671} H30 60 1 1 {} {0.70761645153 0.735419056591 0.110482937201} H31 61 1 1 {} {0.599785894536 0.806612614065 0.119741019248} H32 62 1 1 {} {0.735748360706 0.611757012689 0.531096070352} H33 63 1 1 {} {0.681977121344 0.695549439852 0.580002870494} H34 64 1 1 {} {0.66970907459 0.466261227557 0.719817661873} H35 65 1 1 {} {0.733358718091 0.483918968189 0.61775163199} H36 66 1 1 {} {0.590567969827 0.516485576366 0.537978749521} H37 67 1 1 {} {0.59348583593 0.52748602819 0.700537558498} H38 68 1 1 {} {0.578743208256 0.657091144518 0.544035607934} H39 69 1 1 {} {0.580451960267 0.667584284914 0.653830887099} H40 70 1 1 {} {0.760862931163 0.574946509586 0.745031522484} H41 71 1 1 {} {0.716292614975 0.577025172896 0.812504379341} 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}}} @end @data {a b c A B G} {0 0 0} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 1 0 0 0 2 0 0 0 3 1 0 0 4 1 0 0 5 1 0 0 6 2 0 0 7 2 0 0 8 2 0 0 9 4 0 0 10 9 0 0 11 10 0 0 12 10 0 0 13 12 0 0 14 11 0 0 15 0 0 0 16 0 0 0 17 3 0 0 18 5 0 0 19 5 0 0 20 5 0 0 21 6 0 0 22 6 0 0 23 6 0 0 24 7 0 0 25 8 0 0 26 9 0 0 27 9 0 0 28 11 0 0 29 11 0 0 30 12 0 0 31 12 0 0 32 13 0 0 33 13 0 0 34 14 0 0 35 14 0 0 37 36 0 0 38 36 0 0 39 37 0 0 40 37 0 0 41 37 0 0 42 38 0 0 43 38 0 0 44 38 0 0 45 40 0 0 46 45 0 0 47 46 0 0 48 46 0 0 49 48 0 0 50 47 0 0 51 36 0 0 52 36 0 0 53 39 0 0 54 41 0 0 55 41 0 0 56 41 0 0 57 42 0 0 58 42 0 0 59 42 0 0 60 43 0 0 61 44 0 0 62 45 0 0 63 45 0 0 64 47 0 0 65 47 0 0 66 48 0 0 67 48 0 0 68 49 0 0 69 49 0 0 70 50 0 0 71 50 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 0 1 {0 0 0} 0 1 0 2 {0 0 0} 0 2 1 3 {0 0 0} 0 3 1 4 {0 0 0} 0 4 1 5 {0 0 0} 0 5 2 6 {0 0 0} 0 6 2 7 {0 0 0} 0 7 2 8 {0 0 0} 0 8 4 9 {0 0 0} 0 9 9 10 {0 0 0} 0 10 10 11 {0 0 0} 0 11 10 12 {0 0 0} 0 12 12 13 {0 0 0} 0 13 11 14 {0 0 0} 0 14 0 15 {0 0 0} 0 15 0 16 {0 0 0} 0 16 3 17 {0 0 0} 0 17 5 18 {0 0 0} 0 18 5 19 {0 0 0} 0 19 5 20 {0 0 0} 0 20 6 21 {0 0 0} 0 21 6 22 {0 0 0} 0 22 6 23 {0 0 0} 0 23 7 24 {0 0 0} 0 24 8 25 {0 0 0} 0 25 9 26 {0 0 0} 0 26 9 27 {0 0 0} 0 27 11 28 {0 0 0} 0 28 11 29 {0 0 0} 0 29 12 30 {0 0 0} 0 30 12 31 {0 0 0} 0 31 13 32 {0 0 0} 0 32 13 33 {0 0 0} 0 33 14 34 {0 0 0} 0 34 14 35 {0 0 0} 0 35 36 37 {0 0 0} 0 36 36 38 {0 0 0} 0 37 37 39 {0 0 0} 0 38 37 40 {0 0 0} 0 39 37 41 {0 0 0} 0 40 38 42 {0 0 0} 0 41 38 43 {0 0 0} 0 42 38 44 {0 0 0} 0 43 40 45 {0 0 0} 0 44 45 46 {0 0 0} 0 45 46 47 {0 0 0} 0 46 46 48 {0 0 0} 0 47 48 49 {0 0 0} 0 48 47 50 {0 0 0} 0 49 36 51 {0 0 0} 0 50 36 52 {0 0 0} 0 51 39 53 {0 0 0} 0 52 41 54 {0 0 0} 0 53 41 55 {0 0 0} 0 54 41 56 {0 0 0} 0 55 42 57 {0 0 0} 0 56 42 58 {0 0 0} 0 57 42 59 {0 0 0} 0 58 43 60 {0 0 0} 0 59 44 61 {0 0 0} 0 60 45 62 {0 0 0} 0 61 45 63 {0 0 0} 0 62 47 64 {0 0 0} 0 63 47 65 {0 0 0} 0 64 48 66 {0 0 0} 0 65 48 67 {0 0 0} 0 66 49 68 {0 0 0} 0 67 49 69 {0 0 0} 0 68 50 70 {0 0 0} 0 69 50 71 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end} data.script set\ MedeADb\ \"C:/MD/Databases/MedeA.db\"\n#\n#\ Basic\ script\ for\ running\ TransitionStateSearch\ calculations\n#\n\npackage\ require\ database\npackage\ require\ MD.Results\npackage\ require\ TransitionStateSearch\npackage\ require\ Options\npackage\ require\ system\npackage\ require\ Simulation\n\n\nproc\ task\ \{args\}\ \{\}\nnamespace\ eval\ ::MD\ \{\}\n\nputs\ \"Opening\ the\ database\"\n\n#\n#\ Hmmm.\ An\ issue\ with\ SQL\ Server\ and\ MySql\ databases\ here\n#\ Need\ to\ try\ both!\n#\n\nopenMedeADb\ \$MedeADb\n\n#\ Drop\ the\ priority\n#\ if\ \{\[catch\ \{\n#\ \ \ \ \ package\ require\ WinUtil\n#\ \ \ \ \ ::WinUtil::priority\ low\n#\ \}\ msg\]\}\ \{\n#\ \ \ \ \ puts\ \"Unable\ to\ lower\ priority:\ \$msg\"\n#\ \}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'transitionstatesearchoptions'\"\]\ 0\]\]\n::TransitionStateSearch::Options\ transitionstatesearchoptions\neval\ transitionstatesearchoptions\ update\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'system'\"\]\ 0\]\]\nSystem\ system\ -data\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'finalsystem'\"\]\ 0\]\]\nif\ \{\$tmp\ !=\ \"\"\}\ \{\n\ \ \ \ System\ finalsystem\ -data\ \$tmp\n\}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'simulationoptions'\"\]\ 0\]\]\nSimulation::Options\ simulationoptions\neval\ simulationoptions\ update\ \$tmp\n\n\tset\ engine\ \[transitionstatesearchoptions\ get\ engine\]\n\tswitch\ \$engine\ \{\n\t\ \ \ \ VASP46\ \ \{\n\t\tpackage\ require\ VAMPBatch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VAMP::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\n\t\t::MD::Results::Handler\ Results\ -file\ Job.xml\n\n\t\tnew\ VAMP::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ \\\n\t\t\ \ \ \ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\ -results\ Results\n\t\t\$VASP\ TransitionStateSearch\n\n\t\tResults\ save\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP52\ \ \{\n\t\tpackage\ require\ VASP52Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP52::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP52::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP53\ \ \{\n\t\tpackage\ require\ VASP53Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP53::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP53::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP6\ \ \{\n\t\tpackage\ require\ VASP6Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP6::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP6::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\}\n data.transitionstatesearchoptions {MD_minimizer BFGS2 Solid-VTST_minimizer Quick-Min VTST_minimizer Global-LBFGS VTST_minimizer_dimer Global-LBFGS _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ TransitionStateSearch _version_ 1.0 calculation {Nudged Elastic Band} center_mass_motion 1 climbing_image 0 convergence 0.25 convergence_dimer 0.1 convergence_for_climbing 1.0 convergence_transitionstatesearch 0.1 damping_factor 1 debug_minimizer 0 description {} dimer_calculation {Dimer method (VASP)} dimer_frozen_mode {for the initial dimer orientation only} dimer_orientation {towards final configuration} dimer_refineTS_RMMDIIS 1 dimer_separation 0.01 double_nudging 0 dynamical_timestep 0.1 dynamical_timestep_dimer 0.1 ending_image 1.0 engine VASP6 finalsystem ::system42 findTS 1 finite_difference {forward finite difference} image_initialization {linear interpolation} include_boundary_translations 0 initial_dimer_shift 0.1 initial_invhessian 0.001 initialimages {initialimage7 {} initialimage3 {} initialimage8 {} initialimage4 {} initialimage5 {} initialimage1 {} initialimage6 {} initialimage2 {}} interpolation_range {full range} lower_finalarea_image 0.8 mapReactionPath 1 max_stepnumber 150 max_stepnumber_dimer 100 maximum_number_rotations 1 maximum_rotation_force 1.0 menu .transitionstatesearch minimum_rotation 0.01 minimum_rotation_force 0.01 number_of_images 8 number_of_images_transitionstatesearch 1 number_of_random_directions 1 number_of_refinements 0 optimize_transitionstate 1 quickmin_damping 0.4 quickmin_damping_dimer 0.4 refineTS 0 refineTS_RMMDIIS 0 refineTSmethod {Elastic Band Methods} refine_transitionstate {all identified saddle points} relaxalgo RMM-DIIS search_transitionstate {for the highest saddle point only} shift_dimer 0 spring_constant 0.1 starting_image 0.0 step_size 0.01 step_size_max 0.1 summary {3.3A-->1.3A 716(baba-1) Si-CH2H...H2N-Si two dimer closed (TSS-2)} tangent_estimation improved task {Map out the minimum energy path by elastic band methods} theOtherGUI 1 transitionstate_search_method {Elastic Band Methods} translation_criterion 0.5 upper_initialarea_image 0.2 use_wavecars 0} data.vaspdimeroptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {1 1 1} ActualKSpacings {0.209 0.314 0.419} BandStructure/_description_ {} BandStructure/_name_ {} BandStructure/_protocol_id_ 0 BandStructure/_protocol_pid_ 0 BandStructure/_protocol_type_ BandStructure BandStructure/_version_ 2.1 BandStructure/explicitpath 0 BandStructure/labels {} BandStructure/maxpoints 40 BandStructure/module VASP BandStructure/npertask 40 BandStructure/npoints {} BandStructure/symmetrypoints {} BandStructure/vertices {} DDH-DSH_decay 1.26 DDH-DSH_longrange 0.1 DimerVASP 0 Efield_direction x-axis ElPhonmode 0 FFTcharges 0 GWRcalc {quasiparticle shifts} GWRmode 0 GW_ismear Gaussian GW_metals 0 GW_mporder 1 GW_sigma 0.2 GW_sigmaGauss 0.05 GWalgorithm {eigenvalues for G (GW0)} GWcalc {quasiparticle shifts} GWmode 0 Gshift 1 HF_Gshift 1 HF_amix 0.2 HF_bstr_kmesh {as for non-local exchange} HF_kInputmode {set spacing between k-points} HF_kPointMode 0 HF_kSpacing 0.5 HF_nk1_base 1 HF_nk2_base 1 HF_nk3_base 1 HF_nkodd 0 HF_nkx 4 HF_nky 4 HF_nkz 4 HF_timestep 0.4 HF_timestep_initial 0.4 MLFF_Task_MD {Create forcefield by on-the-fly learning} ML_Gwidth_angular {} ML_Gwidth_radial 0.5 ML_Rcut_angular 5.0 ML_Rcut_radial 8.0 ML_atomicEnergy 0 ML_atomicenergy {} ML_energyscaling {average energy of training data} ML_handleOverflow 1 ML_heatFlux 0 ML_lmax 3 ML_nMLFFstepsmin {} ML_nbasisfunct_angular 8 ML_nbasisfunct_radial 12 ML_nconfigstemp 5 ML_nrefconfigsmax {} ML_nstructuremax {} ML_output_frequency 1 ML_pair-correlation 1 ML_thresholdconfigfactor 0.6 ML_thresholdfactor {} ML_thresholdforceserror 0.002 ML_thresholdsparsification {} ML_thresholdupdate automatic ML_thresholdupdatefactor 1.0 ML_weight_energy 1.0 ML_weight_forces 1.0 ML_weight_radial 0.1 ML_weight_stress 1.0 MP2mode 0 NEBinVASP 0 TDHFmode 0 TimeEv_nbands_occ {} TimeEv_nbands_unocc {} TimeEvmode 0 TimeStep_definition {via complex shift} _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ VASP _version_ 2.4 acfdt-rpa_metals 0 addgrid 0 algo {Normal (blocked Davidson)} algoHF {Damped molecular dynamics} amix 0.2 apaco {} applyMLFF_ElPhon 0 applyMLFF_MT 0 applyMLFF_OPT 0 applyMLFF_SP 0 apply_localization immediately apply_solvation 0 backgroundCharge 0 bandstructure 0 cshift 0.1 cshiftGW {} cshiftTimeEv {} default_encut 400.000 delayeach 0 description {} displacement 0.015 displacement_number 1 dos 0 dos_Gshift 1 dos_ismear {Tetrahedron method} dos_kInputmode {set spacing between k-points} dos_kSpacing 0.25 dos_mporder 1 dos_nkodd 0 dos_nkx 9 dos_nkxmult 2 dos_nky 9 dos_nkymult 2 dos_nkz 9 dos_nkzmult 2 dos_projection {automatic choice} dos_sigma 0.2 dos_sigmaGauss 0.05 ediff 1.0e-05 ediffg -0.02 efield 0 efield_dir none elastic 0 elements_sites elements elphon_calculation {Single configuration (Zacharias-Giustino)} elphon_nstruct 100 elphon_temperature 0.0 emax {} emin {} enaug {} encut {} encutGW {} encut_nmr {} engine standard explicitKPoints 0 extrainput {} file_return Normal fixcharg 0 functional {Density functional} gwr_nomega 16 gwr_sigma 0.1 gwr_tempmode {T = 0K (systems with band gap)} hybrid_functional HSE06 ibrion -1 icharg {Atomic charge densities} images 3 increase_encut 0 indepParticleApprox_TimeEv 0 initialDimerDir {} iniwav {Random numbers} involveMLFF_MD 0 isif {} ismear Methfessel-Paxton ispin 0 istart 0 isym {} iwave {from scratch} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set spacing between k-points} kSpacing 0.5 kblock {} kpoints {} lEoF 0 l_parameter {} laechg 0 lcharg 0 ldapu {Standard LDA or GGA} lefg 0 lelf 0 lepsilon 0 lhyperfine 0 lmaxHF {lmax = 4} lmaxaeGW {full shape up to lmax = 4} lmaxmp2 {up to lmax = 2} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Real space} lscalapack 0 lsol 0 lspectral 1 ltmp2_nomega 6 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism {Defined by model} maxbandpoints 40 maxmem {} meta-GGA revTPSS modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 4 nkxmult 1 nky 4 nkymult 1 nkz 4 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 0 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 14 Si 1 H 6 C 7 N}} potentials_version {Version 54} potim {} prec Normal precision Normal precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 refit_MLFF {for fast running applications} response 0 response_ismear {Tetrahedron with Bloechl corrections} response_kmesh {as for DOS and optics} response_mporder 1 response_sigma 0.2 response_sigmaGauss 0.05 restart_MLFF {} restart_MLFF_prefix {} restart_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} rpar_calculation {single point energy (all systems)} rpar_convergence 0.02 rpar_mintrjfrequency 1 rpar_nomega 12 rpar_nsteps 100 rpar_sigma 0.1 rpar_tempmode {T = 0K (systems with band gap)} scissors {} sigma 0.2 sigmaGauss 0.05 sltmp2_estop {} sltmp2_nstorb {} smass {} smass_real {} solvation_energy 0 solvent_dielectric 78.4 spinaxis_x {} spinaxis_y {} spinaxis_z {} spininterpol Vosko-Wilk-Nusair spring -5 summary {} tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.8 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals None van_der_Waals_functional optB86b-vdW vibrations 0 voskown {} weights {} workfunction 0} data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 2 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user} data.vaspoptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {1 1 1} ActualKSpacings {0.209 0.314 0.419} BandStructure/_description_ {} BandStructure/_name_ {} BandStructure/_protocol_id_ 0 BandStructure/_protocol_pid_ 0 BandStructure/_protocol_type_ BandStructure BandStructure/_version_ 2.1 BandStructure/explicitpath 0 BandStructure/labels {} BandStructure/maxpoints 40 BandStructure/module VASP BandStructure/npertask 40 BandStructure/npoints {} BandStructure/symmetrypoints {} BandStructure/vertices {} DDH-DSH_decay 1.26 DDH-DSH_longrange 0.1 DimerVASP 0 Efield_direction x-axis ElPhonmode 0 FFTcharges 0 GWRcalc {quasiparticle shifts} GWRmode 0 GW_ismear Gaussian GW_metals 0 GW_mporder 1 GW_sigma 0.2 GW_sigmaGauss 0.05 GWalgorithm {eigenvalues for G (GW0)} GWcalc {quasiparticle shifts} GWmode 0 Gshift 1 HF_Gshift 1 HF_amix 0.2 HF_bstr_kmesh {as for non-local exchange} HF_kInputmode {set spacing between k-points} HF_kPointMode 0 HF_kSpacing 0.5 HF_nk1_base 1 HF_nk2_base 1 HF_nk3_base 1 HF_nkodd 0 HF_nkx 4 HF_nky 4 HF_nkz 4 HF_timestep 0.4 HF_timestep_initial 0.4 MLFF_Task_MD {Create forcefield by on-the-fly learning} ML_Gwidth_angular {} ML_Gwidth_radial 0.5 ML_Rcut_angular 5.0 ML_Rcut_radial 8.0 ML_atomicEnergy 0 ML_atomicenergy {} ML_energyscaling {average energy of training data} ML_handleOverflow 1 ML_heatFlux 0 ML_lmax 3 ML_nMLFFstepsmin {} ML_nbasisfunct_angular 8 ML_nbasisfunct_radial 12 ML_nconfigstemp 5 ML_nrefconfigsmax {} ML_nstructuremax {} ML_output_frequency 1 ML_pair-correlation 1 ML_thresholdconfigfactor 0.6 ML_thresholdfactor {} ML_thresholdforceserror 0.002 ML_thresholdsparsification {} ML_thresholdupdate automatic ML_thresholdupdatefactor 1.0 ML_weight_energy 1.0 ML_weight_forces 1.0 ML_weight_radial 0.1 ML_weight_stress 1.0 MP2mode 0 NEBinVASP 0 TDHFmode 0 TimeEv_nbands_occ {} TimeEv_nbands_unocc {} TimeEvmode 0 TimeStep_definition {via complex shift} _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ VASP _version_ 2.4 acfdt-rpa_metals 0 addgrid 0 algo {Normal (blocked Davidson)} algoHF {Damped molecular dynamics} amix 0.2 apaco {} applyMLFF_ElPhon 0 applyMLFF_MT 0 applyMLFF_OPT 0 applyMLFF_SP 0 apply_localization immediately apply_solvation 0 backgroundCharge 0 bandstructure 0 cshift 0.1 cshiftGW {} cshiftTimeEv {} default_encut 400.000 delayeach 0 description {} displacement 0.015 displacement_number 1 dos 0 dos_Gshift 1 dos_ismear {Tetrahedron method} dos_kInputmode {set spacing between k-points} dos_kSpacing 0.25 dos_mporder 1 dos_nkodd 0 dos_nkx 9 dos_nkxmult 2 dos_nky 9 dos_nkymult 2 dos_nkz 9 dos_nkzmult 2 dos_projection {automatic choice} dos_sigma 0.2 dos_sigmaGauss 0.05 ediff 1.0e-05 ediffg -0.02 efield 0 efield_dir none elastic 0 elements_sites elements elphon_calculation {Single configuration (Zacharias-Giustino)} elphon_nstruct 100 elphon_temperature 0.0 emax {} emin {} enaug {} encut {} encutGW {} encut_nmr {} engine {for GPUs} explicitKPoints 0 extrainput {} file_return Normal fixcharg 0 functional {Density functional} gwr_nomega 16 gwr_sigma 0.1 gwr_tempmode {T = 0K (systems with band gap)} hybrid_functional HSE06 ibrion -1 icharg {Atomic charge densities} images 3 increase_encut 0 indepParticleApprox_TimeEv 0 initialDimerDir {} iniwav {Random numbers} involveMLFF_MD 0 isif {} ismear Methfessel-Paxton ispin 0 istart 0 isym {} iwave {from scratch} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set spacing between k-points} kSpacing 0.5 kblock {} kpoints {} lEoF 0 l_parameter {} laechg 0 lcharg 0 ldapu {Standard LDA or GGA} lefg 0 lelf 0 lepsilon 0 lhyperfine 0 lmaxHF {lmax = 4} lmaxaeGW {full shape up to lmax = 4} lmaxmp2 {up to lmax = 2} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Real space} lscalapack 0 lsol 0 lspectral 1 ltmp2_nomega 6 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism {Defined by model} maxbandpoints 40 maxmem {} meta-GGA revTPSS modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 200 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 4 nkxmult 1 nky 4 nkymult 1 nkz 4 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 0 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 14 Si 1 H 6 C 7 N}} potentials_version {Version 54} potim {} prec Normal precision Normal precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 refit_MLFF {for fast running applications} response 0 response_ismear {Tetrahedron with Bloechl corrections} response_kmesh {as for DOS and optics} response_mporder 1 response_sigma 0.2 response_sigmaGauss 0.05 restart_MLFF {} restart_MLFF_prefix {} restart_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} rpar_calculation {single point energy (all systems)} rpar_convergence 0.02 rpar_mintrjfrequency 1 rpar_nomega 12 rpar_nsteps 100 rpar_sigma 0.1 rpar_tempmode {T = 0K (systems with band gap)} scissors {} sigma 0.2 sigmaGauss 0.05 sltmp2_estop {} sltmp2_nstorb {} smass {} smass_real {} solvation_energy 0 solvent_dielectric 78.4 spinaxis_x {} spinaxis_y {} spinaxis_z {} spininterpol Vosko-Wilk-Nusair spring -5 summary {} tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.8 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals None van_der_Waals_functional optB86b-vdW vibrations 0 voskown {} weights {} workfunction 0} data.finalsystem {@Title Untitled @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 {} {0.35014490977 0.549854398356 0.593681666597} C1 1 1 14 {} {0.328054723617 0.525653060511 0.706405583649} Si1 2 1 14 {} {0.40805886159 0.582836638269 0.58952927102} Si2 3 1 8 {} {0.332889223383 0.59005197732 0.775054281728} O1 4 1 8 {} {0.274458538158 0.508716007136 0.696491871222} O2 5 1 6 {} {0.355780901516 0.449438947963 0.752536225626} C2 6 1 6 {} {0.452774685577 0.517780808145 0.590590903249} C3 7 1 8 {} {0.411484972718 0.631342513216 0.680868368571} O3 8 1 8 {} {0.413678781087 0.630212657428 0.498712752691} O4 9 1 14 {} {0.222097563793 0.514154723492 0.726575883246} Si3 10 1 7 {} {0.20240712805 0.435580677626 0.758540289481} N1 11 1 14 {} {0.166822796955 0.431525437121 0.851126680799} Si4 12 1 14 {} {0.217550123865 0.365365055542 0.694526515705} Si5 13 1 7 {} {0.218493221544 0.377732223874 0.580942785589} N2 14 1 7 {} {0.119262336254 0.479841222087 0.84475926272} N3 15 1 1 {} {0.347589659691 0.507128819715 0.547413104297} H1 16 1 1 {} {0.327945903403 0.589216011009 0.567259634351} H2 17 1 1 {} {0.358958844286 0.617738697842 0.76133182608} H3 18 1 1 {} {0.351933498799 0.405968142983 0.708213524754} H4 19 1 1 {} {0.341032253215 0.436413143386 0.817461495921} H5 20 1 1 {} {0.391636263054 0.45797359901 0.76314957872} H6 21 1 1 {} {0.486035991737 0.541163613537 0.591529720884} H7 22 1 1 {} {0.450702051004 0.485491399085 0.531267953084} H8 23 1 1 {} {0.450160726759 0.48551674148 0.649739471618} H9 24 1 1 {} {0.438332397128 0.657822326738 0.688306585489} H10 25 1 1 {} {0.442360122132 0.628760709344 0.468963295037} H11 26 1 1 {} {0.216145555856 0.560062705511 0.804264569198} H12 27 1 1 {} {0.196764669377 0.540357599617 0.648482986801} H13 28 1 1 {} {0.153916022311 0.359868320173 0.859951437384} H14 29 1 1 {} {0.190366353548 0.456078214416 0.932362917965} H15 30 1 1 {} {0.263483180034 0.343275338776 0.718760890077} H16 31 1 1 {} {0.184310701703 0.312248778127 0.71551640215} H17 32 1 1 {} {0.245221083876 0.400549916265 0.552377496336} H18 33 1 1 {} {0.19007157709 0.389100072426 0.54717606705} H19 34 1 1 {} {0.119416356323 0.527774806217 0.867295772465} H20 35 1 1 {} {0.0963068771127 0.473467872211 0.795608651078} H21 36 1 6 {} {0.573939922689 0.636928898907 0.281656350875} C4 37 1 14 {} {0.606569911993 0.564593977917 0.329000964854} Si6 38 1 14 {} {0.58350313616 0.659938879837 0.162823519655} Si7 39 1 8 {} {0.65909054222 0.56962512019 0.296585911383} O5 40 1 8 {} {0.605312890403 0.570616391828 0.438896782665} O6 41 1 6 {} {0.581898849178 0.481914347182 0.298901046444} C5 42 1 6 {} {0.552544386228 0.605712968327 0.0821152400037} C6 43 1 8 {} {0.638736646232 0.652900716184 0.149427123305} O7 44 1 8 {} {0.572157005148 0.740102961882 0.142631550953} O8 45 1 14 {} {0.632135792003 0.571186208525 0.534586828063} Si8 46 1 7 {} {0.609261103053 0.511098720766 0.604859957302} N4 47 1 14 {} {0.64458654671 0.460449072201 0.669385196788} Si9 48 1 14 {} {0.551210045333 0.502703717193 0.606311130994} Si10 49 1 7 {} {0.521916001848 0.577422510533 0.596464559596} N5 50 1 7 {} {0.675441275973 0.498761894878 0.751355245542} N6 51 1 1 {} {0.537986410057 0.628305627182 0.292228197515} H22 52 1 1 {} {0.582874065199 0.681374687701 0.321605293137} H23 53 1 1 {} {0.663667914107 0.598246602396 0.244317074168} H24 54 1 1 {} {0.54804172777 0.476080292806 0.326069455803} H25 55 1 1 {} {0.602561052106 0.441239003998 0.325992064166} H26 56 1 1 {} {0.580221794523 0.475149865648 0.226158414822} H27 57 1 1 {} {0.560264916555 0.619546138683 0.0127712583448} H28 58 1 1 {} {0.516214370046 0.609722568615 0.0912074785772} H29 59 1 1 {} {0.561578723884 0.552797314492 0.0908785314106} H30 60 1 1 {} {0.652416435975 0.679636138135 0.102890877645} H31 61 1 1 {} {0.544585878981 0.750829695609 0.112148959692} H32 62 1 1 {} {0.680548345151 0.555974094233 0.523504010796} H33 63 1 1 {} {0.626777105789 0.639766521396 0.572410810938} H34 64 1 1 {} {0.614509059035 0.410478309101 0.712225602317} H35 65 1 1 {} {0.678158702536 0.428136049733 0.610159572434} H36 66 1 1 {} {0.535367954272 0.46070265791 0.530386689965} H37 67 1 1 {} {0.538285820375 0.471703109734 0.692945498942} H38 68 1 1 {} {0.523543192701 0.601308226062 0.536443548378} H39 69 1 1 {} {0.525251944712 0.611801366458 0.646238827543} H40 70 1 1 {} {0.705662915608 0.51916359113 0.737439462928} H41 71 1 1 {} {0.66109259942 0.52124225444 0.804912319785} 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}}} @end @data {a b c A B G} {0 0 0} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 1 0 0 0 2 0 0 0 3 1 0 0 4 1 0 0 5 1 0 0 6 2 0 0 7 2 0 0 8 2 0 0 9 4 0 0 10 9 0 0 11 10 0 0 12 10 0 0 13 12 0 0 14 11 0 0 15 0 0 0 16 0 0 0 17 3 0 0 18 5 0 0 19 5 0 0 20 5 0 0 21 6 0 0 22 6 0 0 23 6 0 0 24 7 0 0 25 8 0 0 26 9 0 0 27 9 0 0 28 11 0 0 29 11 0 0 30 12 0 0 31 12 0 0 32 13 0 0 33 13 0 0 34 14 0 0 35 14 0 0 37 36 0 0 38 36 0 0 39 37 0 0 40 37 0 0 41 37 0 0 42 38 0 0 43 38 0 0 44 38 0 0 45 40 0 0 46 45 0 0 47 46 0 0 48 46 0 0 49 48 0 0 50 47 0 0 51 36 0 0 52 36 0 0 53 39 0 0 54 41 0 0 55 41 0 0 56 41 0 0 57 42 0 0 58 42 0 0 59 42 0 0 60 43 0 0 61 44 0 0 62 45 0 0 63 45 0 0 64 47 0 0 65 47 0 0 66 48 0 0 67 48 0 0 68 49 0 0 69 49 0 0 70 50 0 0 71 50 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 0 1 {0 0 0} 0 1 0 2 {0 0 0} 0 2 1 3 {0 0 0} 0 3 1 4 {0 0 0} 0 4 1 5 {0 0 0} 0 5 2 6 {0 0 0} 0 6 2 7 {0 0 0} 0 7 2 8 {0 0 0} 0 8 4 9 {0 0 0} 0 9 9 10 {0 0 0} 0 10 10 11 {0 0 0} 0 11 10 12 {0 0 0} 0 12 12 13 {0 0 0} 0 13 11 14 {0 0 0} 0 14 0 15 {0 0 0} 0 15 0 16 {0 0 0} 0 16 3 17 {0 0 0} 0 17 5 18 {0 0 0} 0 18 5 19 {0 0 0} 0 19 5 20 {0 0 0} 0 20 6 21 {0 0 0} 0 21 6 22 {0 0 0} 0 22 6 23 {0 0 0} 0 23 7 24 {0 0 0} 0 24 8 25 {0 0 0} 0 25 9 26 {0 0 0} 0 26 9 27 {0 0 0} 0 27 11 28 {0 0 0} 0 28 11 29 {0 0 0} 0 29 12 30 {0 0 0} 0 30 12 31 {0 0 0} 0 31 13 32 {0 0 0} 0 32 13 33 {0 0 0} 0 33 14 34 {0 0 0} 0 34 14 35 {0 0 0} 0 35 36 37 {0 0 0} 0 36 36 38 {0 0 0} 0 37 37 39 {0 0 0} 0 38 37 40 {0 0 0} 0 39 37 41 {0 0 0} 0 40 38 42 {0 0 0} 0 41 38 43 {0 0 0} 0 42 38 44 {0 0 0} 0 43 40 45 {0 0 0} 0 44 45 46 {0 0 0} 0 45 46 47 {0 0 0} 0 46 46 48 {0 0 0} 0 47 48 49 {0 0 0} 0 48 47 50 {0 0 0} 0 49 36 51 {0 0 0} 0 50 36 52 {0 0 0} 0 51 39 53 {0 0 0} 0 52 41 54 {0 0 0} 0 53 41 55 {0 0 0} 0 54 41 56 {0 0 0} 0 55 42 57 {0 0 0} 0 56 42 58 {0 0 0} 0 57 42 59 {0 0 0} 0 58 43 60 {0 0 0} 0 59 44 61 {0 0 0} 0 60 45 62 {0 0 0} 0 61 45 63 {0 0 0} 0 62 47 64 {0 0 0} 0 63 47 65 {0 0 0} 0 64 48 66 {0 0 0} 0 65 48 67 {0 0 0} 0 66 49 68 {0 0 0} 0 67 49 69 {0 0 0} 0 68 50 70 {0 0 0} 0 69 50 71 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end}