job.id 56 job.name {3.6A -->1.6A 713 (amd-7): Si-CH2H...H2HC-Si two dimer closed (TSS)} job.description { } job.status finished job.submitted {2024-09-28 23:56:23} job.started {2024-09-28 23:56:23} job.finished {2024-09-29 07:29:25} job.queue 4 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 {} {0.343737665618 0.561047613589 0.421773878007} C1 1 1 14 {} {0.326636606233 0.530452078102 0.535421909219} Si1 2 1 14 {} {0.400497376042 0.597891508621 0.411496086218} Si2 3 1 8 {} {0.331844421979 0.592487053238 0.607751721084} O1 4 1 8 {} {0.273580019747 0.509501952437 0.531947411151} O2 5 1 6 {} {0.358466570702 0.454921317785 0.571606390059} C2 6 1 6 {} {0.44431317476 0.532771496374 0.393206636897} C3 7 1 8 {} {0.407922573991 0.639925481399 0.507033893348} O3 8 1 8 {} {0.404224768445 0.656114425218 0.332303146837} O4 9 1 14 {} {0.220602920287 0.514633326794 0.557505439467} Si3 10 1 7 {} {0.200673664996 0.435791001099 0.586884388723} N1 11 1 14 {} {0.16475424255 0.430741305846 0.678808384233} Si4 12 1 14 {} {0.216962551626 0.366209187151 0.522801139126} Si5 13 1 7 {} {0.219057285846 0.37906665137 0.40941806634} N2 14 1 7 {} {0.117307438171 0.479337492193 0.672962181437} N3 15 1 1 {} {0.340278675851 0.52015574927 0.372874788746} H1 16 1 1 {} {0.319457459078 0.600001398191 0.402630013581} H2 17 1 1 {} {0.357005541821 0.621852020366 0.593736997271} H3 18 1 1 {} {0.35488164957 0.41327371054 0.524187933905} H4 19 1 1 {} {0.346244384126 0.43768779216 0.636847289606} H5 20 1 1 {} {0.394205001716 0.466141732632 0.578760871225} H6 21 1 1 {} {0.477743693573 0.554878391342 0.387172260626} H7 22 1 1 {} {0.437718715092 0.5042828459 0.331738366465} H8 23 1 1 {} {0.445215177769 0.496697564472 0.448551076652} H9 24 1 1 {} {0.430039687081 0.675354347296 0.506474209069} H10 25 1 1 {} {0.415656894974 0.642766563576 0.27454110367} H11 26 1 1 {} {0.213109108179 0.560164492178 0.635056070892} H12 27 1 1 {} {0.196782970856 0.541357940544 0.477756450897} H13 28 1 1 {} {0.151707411471 0.35901660726 0.685857160268} H14 29 1 1 {} {0.187986556383 0.454167353938 0.761025768631} H15 30 1 1 {} {0.262809858577 0.34464570693 0.548669819412} H16 31 1 1 {} {0.183841920289 0.312525911056 0.541976062486} H17 32 1 1 {} {0.245996094711 0.402246660111 0.382218490791} H18 33 1 1 {} {0.19096972719 0.390406479548 0.374537268028} H19 34 1 1 {} {0.117595555481 0.526997503382 0.696490208532} H20 35 1 1 {} {0.0945691530104 0.473835802468 0.623230616944} H21 36 1 6 {} {0.661359279644 0.628948919363 0.476814145849} C4 37 1 14 {} {0.641580673454 0.55339071482 0.413284074288} Si6 38 1 14 {} {0.636147437848 0.710977611498 0.447567712841} Si7 39 1 8 {} {0.642704780255 0.569579763668 0.305161232786} O5 40 1 8 {} {0.676346977333 0.491341498249 0.433315819984} O6 41 1 6 {} {0.584649278564 0.526236978007 0.448442338404} C5 42 1 6 {} {0.579244651606 0.724850300271 0.495920732614} C6 43 1 8 {} {0.633981481489 0.709855593505 0.335766617945} O7 44 1 8 {} {0.669543984843 0.773538473275 0.477637674395} O8 45 1 14 {} {0.701943580724 0.42309435234 0.400026535281} Si8 46 1 7 {} {0.671289708624 0.351741466683 0.425870069272} N4 47 1 14 {} {0.664477347973 0.2909133145 0.342911194158} Si9 48 1 14 {} {0.649807935666 0.342659023517 0.534500007068} Si10 49 1 7 {} {0.681217080429 0.378407553894 0.617725076073} N5 50 1 7 {} {0.712730357104 0.256187658912 0.300619115779} N6 51 1 1 {} {0.657388575274 0.620265261271 0.549009266578} H22 52 1 1 {} {0.697543080318 0.633469854138 0.464529346848} H23 53 1 1 {} {0.641062850502 0.61741034737 0.291414704018} H24 54 1 1 {} {0.583275950112 0.512430198943 0.519389949049} H25 55 1 1 {} {0.574040230073 0.482481154236 0.409341546552} H26 56 1 1 {} {0.560171290799 0.566296306849 0.436904696156} H27 57 1 1 {} {0.565515137102 0.773649581824 0.475823497366} H28 58 1 1 {} {0.579932202761 0.723090870763 0.569280307377} H29 59 1 1 {} {0.555902048375 0.686061350491 0.472934694681} H30 60 1 1 {} {0.63228379184 0.752478210852 0.305060908932} H31 61 1 1 {} {0.656907202688 0.809288013095 0.513178768114} H32 62 1 1 {} {0.70859064812 0.4234272862 0.301267642958} H33 63 1 1 {} {0.746043831883 0.422967656978 0.445802243397} H34 64 1 1 {} {0.637259645173 0.236983826474 0.384788180183} H35 65 1 1 {} {0.64151686911 0.320014722074 0.263779118098} H36 66 1 1 {} {0.605060210471 0.375059895077 0.54057193949} H37 67 1 1 {} {0.646057970743 0.269434579713 0.55155456869} H38 68 1 1 {} {0.679792821934 0.428731485055 0.627184960202} H39 69 1 1 {} {0.712414448079 0.36115943102 0.631131539781} H40 70 1 1 {} {0.728280054353 0.277809078259 0.247730442312} H41 71 1 1 {} {0.734952634436 0.231858690411 0.340264321243} 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 ::system34 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 {3.6A -->1.6A 713 (amd-7): Si-CH2H...H2HC-Si two dimer closed (TSS)} 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 1 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 {} {0.343737665618 0.561047613589 0.421773878007} C1 1 1 14 {} {0.326636606233 0.530452078102 0.535421909219} Si1 2 1 14 {} {0.400497376042 0.597891508621 0.411496086218} Si2 3 1 8 {} {0.331844421979 0.592487053238 0.607751721084} O1 4 1 8 {} {0.273580019747 0.509501952437 0.531947411151} O2 5 1 6 {} {0.358466570702 0.454921317785 0.571606390059} C2 6 1 6 {} {0.44431317476 0.532771496374 0.393206636897} C3 7 1 8 {} {0.407922573991 0.639925481399 0.507033893348} O3 8 1 8 {} {0.404224768445 0.656114425218 0.332303146837} O4 9 1 14 {} {0.220602920287 0.514633326794 0.557505439467} Si3 10 1 7 {} {0.200673664996 0.435791001099 0.586884388723} N1 11 1 14 {} {0.16475424255 0.430741305846 0.678808384233} Si4 12 1 14 {} {0.216962551626 0.366209187151 0.522801139126} Si5 13 1 7 {} {0.219057285846 0.37906665137 0.40941806634} N2 14 1 7 {} {0.117307438171 0.479337492193 0.672962181437} N3 15 1 1 {} {0.340278675851 0.52015574927 0.372874788746} H1 16 1 1 {} {0.319457459078 0.600001398191 0.402630013581} H2 17 1 1 {} {0.357005541821 0.621852020366 0.593736997271} H3 18 1 1 {} {0.35488164957 0.41327371054 0.524187933905} H4 19 1 1 {} {0.346244384126 0.43768779216 0.636847289606} H5 20 1 1 {} {0.394205001716 0.466141732632 0.578760871225} H6 21 1 1 {} {0.477743693573 0.554878391342 0.387172260626} H7 22 1 1 {} {0.437718715092 0.5042828459 0.331738366465} H8 23 1 1 {} {0.445215177769 0.496697564472 0.448551076652} H9 24 1 1 {} {0.430039687081 0.675354347296 0.506474209069} H10 25 1 1 {} {0.415656894974 0.642766563576 0.27454110367} H11 26 1 1 {} {0.213109108179 0.560164492178 0.635056070892} H12 27 1 1 {} {0.196782970856 0.541357940544 0.477756450897} H13 28 1 1 {} {0.151707411471 0.35901660726 0.685857160268} H14 29 1 1 {} {0.187986556383 0.454167353938 0.761025768631} H15 30 1 1 {} {0.262809858577 0.34464570693 0.548669819412} H16 31 1 1 {} {0.183841920289 0.312525911056 0.541976062486} H17 32 1 1 {} {0.245996094711 0.402246660111 0.382218490791} H18 33 1 1 {} {0.19096972719 0.390406479548 0.374537268028} H19 34 1 1 {} {0.117595555481 0.526997503382 0.696490208532} H20 35 1 1 {} {0.0945691530104 0.473835802468 0.623230616944} H21 36 1 6 {} {0.596907843839 0.614088510972 0.44682317195} C4 37 1 14 {} {0.577129237649 0.538530306429 0.383293100389} Si6 38 1 14 {} {0.571696002043 0.696117203107 0.417576738942} Si7 39 1 8 {} {0.57825334445 0.554719355277 0.275170258887} O5 40 1 8 {} {0.611895541528 0.476481089858 0.403324846085} O6 41 1 6 {} {0.520197842759 0.511376569616 0.418451364505} C5 42 1 6 {} {0.514793215801 0.70998989188 0.465929758715} C6 43 1 8 {} {0.569530045684 0.694995185114 0.305775644046} O7 44 1 8 {} {0.605092549038 0.758678064884 0.447646700496} O8 45 1 14 {} {0.637492144919 0.408233943949 0.370035561382} Si8 46 1 7 {} {0.606838272819 0.336881058292 0.395879095373} N4 47 1 14 {} {0.600025912168 0.276052906109 0.312920220259} Si9 48 1 14 {} {0.585356499861 0.327798615126 0.504509033169} Si10 49 1 7 {} {0.616765644624 0.363547145503 0.587734102174} N5 50 1 7 {} {0.648278921299 0.241327250521 0.27062814188} N6 51 1 1 {} {0.592937139469 0.60540485288 0.519018292679} H22 52 1 1 {} {0.633091644513 0.618609445747 0.434538372949} H23 53 1 1 {} {0.576611414697 0.602549938979 0.261423730119} H24 54 1 1 {} {0.518824514307 0.497569790552 0.48939897515} H25 55 1 1 {} {0.509588794268 0.467620745845 0.379350572653} H26 56 1 1 {} {0.495719854994 0.551435898458 0.406913722257} H27 57 1 1 {} {0.501063701297 0.758789173433 0.445832523467} H28 58 1 1 {} {0.515480766956 0.708230462372 0.539289333478} H29 59 1 1 {} {0.49145061257 0.6712009421 0.442943720782} H30 60 1 1 {} {0.567832356035 0.737617802461 0.275069935033} H31 61 1 1 {} {0.592455766883 0.794427604704 0.483187794215} H32 62 1 1 {} {0.644139212315 0.408566877809 0.271276669059} H33 63 1 1 {} {0.681592396078 0.408107248587 0.415811269498} H34 64 1 1 {} {0.572808209368 0.222123418083 0.354797206284} H35 65 1 1 {} {0.577065433305 0.305154313683 0.233788144199} H36 66 1 1 {} {0.540608774666 0.360199486686 0.510580965591} H37 67 1 1 {} {0.581606534938 0.254574171322 0.521563594791} H38 68 1 1 {} {0.615341386129 0.413871076664 0.597193986303} H39 69 1 1 {} {0.647963012274 0.346299022629 0.601140565882} H40 70 1 1 {} {0.663828618548 0.262948669868 0.217739468413} H41 71 1 1 {} {0.670501198631 0.21699828202 0.310273347344} 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}