job.id 933 job.name {926-->929: HO-B(O)2 on SiCO surface --> hydrolysis HO-B(O)2 to (HO)2-B(O) (TSS)} job.description { } job.status finished job.submitted {2025-07-13 19:29:21} job.started {2025-07-13 19:29:22} job.finished {2025-07-16 21:12:47} job.queue 11 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 4 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user} data.script set\ MedeADb\ \"C:/MD_3.10.0/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 ::system18 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 300 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 {926-->929: HO-B(O)2 on SiCO surface --> hydrolysis HO-B(O)2 to (HO)2-B(O) (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.vaspoptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {2 2 1} ActualKSpacings {0.280 0.280 0.194} 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 2 HF_nk2_base 2 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 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 5 B 1 H 6 C}} 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.vaspDimeroptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {2 2 1} ActualKSpacings {0.280 0.280 0.194} 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 2 HF_nk2_base 2 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 {} 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 5 B 1 H 6 C}} 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.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 (COD #9001578)_2x2x2 (0 0 1) surface @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 {} {0.1299720612 0.125800355387 0.521368250018} Si1 1 0.0 1 14 {} {0.382710383579 0.125599278192 0.257789177454} Si2 2 0.0 1 14 {} {0.121839336084 0.375482891272 0.574197223382} Si3 3 0.0 1 14 {} {0.319863752232 0.376110238316 0.215602650207} Si4 4 0.0 1 14 {} {0.38159945502 0.373573215946 0.623308064168} Si5 5 0.0 1 8 {} {0.130580059903 0.000237590613983 0.547577501346} O1 6 0.0 1 8 {} {0.381573659697 0.249946333195 0.230812129486} O2 7 0.0 1 8 {} {0.392260954465 0.234977840576 0.645662990455} O3 8 0.0 1 8 {} {0.129451939321 0.249510433652 0.54850838865} O4 9 0.0 1 8 {} {0.386419467456 0.50043484283 0.230721127964} O5 10 0.0 1 8 {} {0.395451002988 0.512473017311 0.646596821537} O6 11 0.0 1 8 {} {0.512293571178 0.374374030113 0.599617383676} O7 12 0.0 1 8 {} {0.183002838366 0.389349254028 0.233165040746} O8 13 0.0 1 8 {} {0.24729693872 0.376489341423 0.60199435475} O9 14 0.0 1 8 {} {0.258342920387 0.124278320438 0.284402626358} O10 15 0.0 1 8 {} {0.0103281400377 0.126316648644 0.282595617436} O11 16 0.0 1 14 {} {0.132766098543 0.125602707037 0.310573641994} Si6 17 0.0 1 14 {} {0.379903788365 0.126283385175 0.468524671637} Si7 18 0.0 1 14 {} {0.131144401658 0.376311873327 0.36267594382} Si8 19 0.0 1 14 {} {0.380625673469 0.376013588429 0.415643915339} Si9 20 0.0 1 8 {} {0.130103678754 0.00119661822934 0.336835846759} O12 21 0.0 1 8 {} {0.379480259875 0.251616509519 0.442364481797} O13 22 0.0 1 8 {} {0.132065563564 0.250543966971 0.336626939446} O14 23 0.0 1 8 {} {0.381057973943 0.501489433988 0.441677744219} O15 24 0.0 1 8 {} {0.505882064721 0.374710893408 0.389525992831} O16 25 0.0 1 8 {} {0.256090363888 0.37624717435 0.389077835603} O17 26 0.0 1 8 {} {0.256012473513 0.127075340159 0.495597313303} O18 27 0.0 1 8 {} {0.00628496299081 0.125759258164 0.494471441316} O19 28 0.0 1 14 {} {0.130596495872 0.624676006426 0.5208700036} Si10 29 0.0 1 14 {} {0.381822609909 0.625709458237 0.257932922736} Si11 30 0.0 1 14 {} {0.126989185594 0.87458746298 0.573434833197} Si12 31 0.0 1 14 {} {0.315893133692 0.874907792505 0.216864214507} Si13 32 0.0 1 14 {} {0.379823283924 0.874442749994 0.624586136901} Si14 33 0.0 1 8 {} {0.12898216671 0.500981816383 0.548064376326} O20 34 0.0 1 8 {} {0.382374017495 0.750686856531 0.231067676353} O21 35 0.0 1 8 {} {0.391360313698 0.735640967901 0.647078611756} O22 36 0.0 1 8 {} {0.13219739132 0.749927111678 0.547097788668} O23 37 0.0 1 8 {} {0.385316600156 0.000239089495108 0.23061618636} O24 38 0.0 1 8 {} {0.39031916027 0.0125022116136 0.647196551115} O25 39 0.0 1 8 {} {0.504695601715 0.874759615326 0.598433261525} O26 40 0.0 1 8 {} {0.182524538826 0.866623185045 0.237462255692} O27 41 0.0 1 8 {} {0.248784145069 0.874162880819 0.601875943541} O28 42 0.0 1 8 {} {0.258455174298 0.623930159212 0.284720562368} O29 43 0.0 1 8 {} {0.00685826237099 0.626380219091 0.283314267314} O30 44 0.0 1 14 {} {0.131380465107 0.625617973603 0.30982680653} Si15 45 0.0 1 14 {} {0.380771391876 0.62604872276 0.468200266205} Si16 46 0.0 1 14 {} {0.130496689586 0.874975098297 0.362571264605} Si17 47 0.0 1 14 {} {0.379377373394 0.876595432397 0.415751925938} Si18 48 0.0 1 8 {} {0.129822913234 0.501370102597 0.336635402408} O31 49 0.0 1 8 {} {0.378836045424 0.75161834971 0.442177645438} O32 50 0.0 1 8 {} {0.131255163625 0.749963932479 0.336508104616} O33 51 0.0 1 8 {} {0.377324171675 0.00154384956864 0.442087037453} O34 52 0.0 1 8 {} {0.504991312615 0.877988505358 0.389791098496} O35 53 0.0 1 8 {} {0.255256240054 0.875807537608 0.389022316678} O36 54 0.0 1 8 {} {0.256382890612 0.623389800344 0.494997699562} O37 55 0.0 1 8 {} {0.00651186206921 0.625451018281 0.494201311083} O38 56 0.0 1 14 {} {0.631612777407 0.124959989603 0.520309098011} Si19 57 0.0 1 14 {} {0.882531317637 0.129008942265 0.257985379154} Si20 58 0.0 1 14 {} {0.637101237466 0.375355041027 0.572233077743} Si21 59 0.0 1 14 {} {0.818877462492 0.378551604669 0.215769364672} Si22 60 0.0 1 5 {} {0.87820977134 0.378949704757 0.615295363066} B 61 0.0 1 8 {} {0.632986995364 0.000459518461381 0.546890911425} O39 62 0.0 1 8 {} {0.886075362987 0.255684641542 0.231951692276} O40 63 0.0 1 8 {} {0.631527733675 0.250198369614 0.546222601747} O42 64 0.0 1 8 {} {0.878894049623 0.506901779754 0.229932216865} O43 65 0.0 1 8 {} {0.875574918647 0.386219703881 0.657400767238} O44 66 0.0 1 8 {} {0.99093924019 0.375739834738 0.596742702872} O45 67 0.0 1 8 {} {0.68230860129 0.364822154029 0.233327490125} O46 68 0.0 1 8 {} {0.770340402404 0.375670253775 0.593517244645} O47 69 0.0 1 8 {} {0.75912414758 0.126136230819 0.284880274325} O48 70 0.0 1 8 {} {0.509317113219 0.12499268538 0.282899928105} O49 71 0.0 1 14 {} {0.632324694245 0.127998450099 0.310456282907} Si24 72 0.0 1 14 {} {0.88156930173 0.125628250408 0.467872088273} Si25 73 0.0 1 14 {} {0.630585808685 0.377570471616 0.363061994793} Si26 74 0.0 1 14 {} {0.881316777037 0.375618473268 0.415277087718} Si27 75 0.0 1 8 {} {0.630470754592 0.00450162870779 0.33759713736} O50 76 0.0 1 8 {} {0.881769700553 0.250910828364 0.441747656228} O51 77 0.0 1 8 {} {0.630394902366 0.253683030089 0.336072205352} O52 78 0.0 1 8 {} {0.882319462743 0.500910785834 0.441383737498} O53 79 0.0 1 8 {} {0.00587164808179 0.374740259256 0.38878501164} O54 80 0.0 1 8 {} {0.75593283938 0.375682624078 0.38919151909} O55 81 0.0 1 8 {} {0.755935721044 0.124467394627 0.493668314277} O56 82 0.0 1 8 {} {0.506040914912 0.124316458894 0.494197401225} O57 83 0.0 1 14 {} {0.631665012777 0.62610794134 0.520358034594} Si28 84 0.0 1 14 {} {0.88052334812 0.629462831568 0.258239137053} Si29 85 0.0 1 14 {} {0.631014483269 0.875500285662 0.573121846898} Si30 86 0.0 1 14 {} {0.814644094275 0.879297652016 0.217053808816} Si31 87 0.0 1 14 {} {0.879583361418 0.912312504069 0.62330699274} Si32 88 0.0 1 8 {} {0.630606142659 0.501443012908 0.546661876879} O58 89 0.0 1 8 {} {0.880630327681 0.755811680899 0.232129677753} O59 90 0.0 1 8 {} {0.880984735611 0.852608796718 0.669591460169} O60 91 0.0 1 8 {} {0.633211258268 0.751068702536 0.546601816385} O61 92 0.0 1 8 {} {0.884073670682 0.00555227898306 0.229832089016} O62 93 0.0 1 8 {} {0.893321062235 0.0577343978125 0.627000843411} O63 94 0.0 1 8 {} {0.000245362834488 0.870009002723 0.598476639504} O64 95 0.0 1 8 {} {0.681301432195 0.872427235385 0.237745702424} O65 96 0.0 1 8 {} {0.75311253046 0.872969369558 0.601177232577} O66 97 0.0 1 8 {} {0.757555721941 0.626642034671 0.28557517932} O67 98 0.0 1 8 {} {0.508240988834 0.625303795804 0.283272192106} O68 99 0.0 1 14 {} {0.630887646337 0.628344058691 0.310873368194} Si33 100 0.0 1 14 {} {0.881491730331 0.625632796461 0.467784861116} Si34 101 0.0 1 14 {} {0.629754892836 0.878221080574 0.363276553022} Si35 102 0.0 1 14 {} {0.88090441233 0.875746295105 0.415273052444} Si36 103 0.0 1 8 {} {0.629381606109 0.504430005613 0.337901607671} O69 104 0.0 1 8 {} {0.881511382817 0.750962304055 0.441699204994} O70 105 0.0 1 8 {} {0.62804974582 0.753429910973 0.336918855748} O71 106 0.0 1 8 {} {0.882895572327 0.000876274474215 0.441460348685} O72 107 0.0 1 8 {} {0.00491069759071 0.874812453005 0.388502606995} O73 108 0.0 1 8 {} {0.755054720017 0.876456795942 0.389448057665} O74 109 0.0 1 8 {} {0.756315608586 0.625178337575 0.493868630448} O75 110 0.0 1 8 {} {0.506382877625 0.626961456992 0.494129065171} O76 111 0.0 1 1 {} {0.123217618706 0.329734988875 0.226332105766} H1 112 0.0 1 1 {} {0.119239577351 0.919060254315 0.22794186867} H2 113 0.0 1 1 {} {0.622242316869 0.424361641546 0.226689860973} H3 114 0.0 1 1 {} {0.619209265854 0.927921024371 0.229380264411} H4 115 0.0 1 8 {} {0.329853689146 0.366549803526 0.165088171558} O77 116 0.0 1 1 {} {0.311803743556 0.438529967954 0.149625359321} H5 117 0.0 1 8 {} {0.311755494868 0.875312196897 0.166145011157} O78 118 0.0 1 1 {} {0.345208949307 0.944580959808 0.152421179608} H6 119 0.0 1 8 {} {0.82930997614 0.373057960278 0.165178226938} O79 120 0.0 1 1 {} {0.845204723213 0.448239065025 0.151371813025} H7 121 0.0 1 8 {} {0.812416965174 0.875675832161 0.166335296693} O80 122 0.0 1 1 {} {0.836399704351 0.9479726328 0.152117127448} H8 123 0.0 1 1 {} {0.255435463798 0.123591160368 0.623791722814} H9 124 0.0 1 1 {} {0.277506741593 0.622082156753 0.678351685178} H10 125 0.0 1 1 {} {0.260296055704 0.622441741477 0.622483223089} H11 126 0.0 1 1 {} {0.278975301461 0.126327093454 0.679364704752} H12 127 0.0 1 1 {} {0.794151679994 0.398185024383 0.668546637035} H14 128 0.0 1 1 {} {0.830732895442 0.783478682323 0.674353663535} H15 129 0.0 1 1 {} {0.84523041502 0.0987231785905 0.647493156621} H16 130 0.0 1 6 {} {0.323418490187 0.624130017919 0.648438099262} C1 131 0.0 1 6 {} {0.321571747578 0.123980669855 0.648858657305} C2 132 0.0 1 8 {} {0.646104063592 0.431463298668 0.691468915265} O81 133 0.0 1 1 {} {0.603921324161 0.362090339965 0.702200721919} H17 134 0.0 1 1 {} {0.584230450156 0.478088190088 0.677421310557} H18 135 0.0 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} {11.2 11.2 32.4 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.2 0 0} {0 11.2 0} {0 0 32.4}} {{0.0892857142857 0 0} {0 0.0892857142857 0} {0 0 0.0308641975309}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 5 0 0 0 8 0 0 0 26 0 0 0 27 0 0 0 6 1 0 0 14 1 0 0 37 1 0 0 70 1 0 0 8 2 0 0 13 2 0 0 33 2 0 0 66 2 0 0 6 3 0 0 9 3 0 0 12 3 0 0 115 3 0 0 7 4 0 0 10 4 0 0 11 4 0 0 13 4 0 0 30 5 0 0 131 7 0 0 29 9 0 0 130 10 0 0 58 11 0 0 111 12 0 0 16 14 0 0 16 15 0 0 57 15 0 0 20 16 0 0 22 16 0 0 21 17 0 0 26 17 0 0 51 17 0 0 82 17 0 0 22 18 0 0 25 18 0 0 48 18 0 0 79 18 0 0 21 19 0 0 23 19 0 0 24 19 0 0 25 19 0 0 46 20 0 0 45 23 0 0 73 24 0 0 72 27 0 0 33 28 0 0 36 28 0 0 54 28 0 0 55 28 0 0 34 29 0 0 42 29 0 0 98 29 0 0 36 30 0 0 41 30 0 0 94 30 0 0 34 31 0 0 37 31 0 0 40 31 0 0 117 31 0 0 35 32 0 0 38 32 0 0 39 32 0 0 41 32 0 0 130 35 0 0 131 38 0 0 85 39 0 0 112 40 0 0 44 42 0 0 44 43 0 0 84 43 0 0 48 44 0 0 50 44 0 0 49 45 0 0 54 45 0 0 110 45 0 0 50 46 0 0 53 46 0 0 107 46 0 0 49 47 0 0 51 47 0 0 52 47 0 0 53 47 0 0 101 52 0 0 100 55 0 0 61 56 0 0 63 56 0 0 81 56 0 0 82 56 0 0 62 57 0 0 69 57 0 0 92 57 0 0 63 58 0 0 68 58 0 0 88 58 0 0 62 59 0 0 64 59 0 0 67 59 0 0 119 59 0 0 65 60 0 0 66 60 0 0 68 60 0 0 85 61 0 0 84 64 0 0 127 65 0 0 113 67 0 0 71 69 0 0 71 70 0 0 75 71 0 0 77 71 0 0 76 72 0 0 81 72 0 0 106 72 0 0 77 73 0 0 80 73 0 0 103 73 0 0 76 74 0 0 78 74 0 0 79 74 0 0 80 74 0 0 101 75 0 0 100 78 0 0 88 83 0 0 91 83 0 0 109 83 0 0 110 83 0 0 89 84 0 0 97 84 0 0 91 85 0 0 96 85 0 0 89 86 0 0 92 86 0 0 95 86 0 0 121 86 0 0 90 87 0 0 93 87 0 0 94 87 0 0 96 87 0 0 128 90 0 0 129 93 0 0 114 95 0 0 99 97 0 0 99 98 0 0 103 99 0 0 105 99 0 0 104 100 0 0 109 100 0 0 105 101 0 0 108 101 0 0 104 102 0 0 106 102 0 0 107 102 0 0 108 102 0 0 116 115 0 0 118 117 0 0 120 119 0 0 122 121 0 0 131 123 0 0 130 124 0 0 130 125 0 0 131 126 0 0 133 132 0 0 134 132 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 5 0 {0 0 0} 0 1 8 0 {0 0 0} 0 2 26 0 {0 0 0} 0 3 27 0 {0 0 0} 0 4 6 1 {0 0 0} 0 5 14 1 {0 0 0} 0 6 37 1 {0 0 0} 0 7 70 1 {0 0 0} 0 8 8 2 {0 0 0} 0 9 13 2 {0 0 0} 0 10 33 2 {0 0 0} 0 11 66 2 {1 0 0} 0 12 6 3 {0 0 0} 0 13 9 3 {0 0 0} 0 14 12 3 {0 0 0} 0 15 115 3 {0 0 0} 0 16 7 4 {0 0 0} 0 17 10 4 {0 0 0} 0 18 11 4 {0 0 0} 0 19 13 4 {0 0 0} 0 20 30 5 {0 1 0} 0 21 131 7 {0 0 0} 0 22 29 9 {0 0 0} 0 23 130 10 {0 0 0} 0 24 58 11 {0 0 0} 0 25 111 12 {0 0 0} 0 26 16 14 {0 0 0} 0 27 16 15 {0 0 0} 0 28 57 15 {1 0 0} 0 29 20 16 {0 0 0} 0 30 22 16 {0 0 0} 0 31 21 17 {0 0 0} 0 32 26 17 {0 0 0} 0 33 51 17 {0 0 0} 0 34 82 17 {0 0 0} 0 35 22 18 {0 0 0} 0 36 25 18 {0 0 0} 0 37 48 18 {0 0 0} 0 38 79 18 {0 0 0} 0 39 21 19 {0 0 0} 0 40 23 19 {0 0 0} 0 41 24 19 {0 0 0} 0 42 25 19 {0 0 0} 0 43 46 20 {0 1 0} 0 44 45 23 {0 0 0} 0 45 73 24 {0 0 0} 0 46 72 27 {1 0 0} 0 47 33 28 {0 0 0} 0 48 36 28 {0 0 0} 0 49 54 28 {0 0 0} 0 50 55 28 {0 0 0} 0 51 34 29 {0 0 0} 0 52 42 29 {0 0 0} 0 53 98 29 {0 0 0} 0 54 36 30 {0 0 0} 0 55 41 30 {0 0 0} 0 56 94 30 {0 0 0} 0 57 34 31 {0 0 0} 0 58 31 37 {0 1 0} 0 59 40 31 {0 0 0} 0 60 117 31 {0 0 0} 0 61 35 32 {0 0 0} 0 62 32 38 {0 1 0} 0 63 39 32 {0 0 0} 0 64 41 32 {0 0 0} 0 65 130 35 {0 0 0} 0 66 131 38 {0 0 0} 0 67 85 39 {0 0 0} 0 68 112 40 {0 0 0} 0 69 44 42 {0 0 0} 0 70 44 43 {0 0 0} 0 71 84 43 {1 0 0} 0 72 48 44 {0 0 0} 0 73 50 44 {0 0 0} 0 74 49 45 {0 0 0} 0 75 54 45 {0 0 0} 0 76 110 45 {0 0 0} 0 77 50 46 {0 0 0} 0 78 53 46 {0 0 0} 0 79 107 46 {0 0 0} 0 80 49 47 {0 0 0} 0 81 47 51 {0 1 0} 0 82 52 47 {0 0 0} 0 83 53 47 {0 0 0} 0 84 101 52 {0 0 0} 0 85 100 55 {1 0 0} 0 86 61 56 {0 0 0} 0 87 63 56 {0 0 0} 0 88 81 56 {0 0 0} 0 89 82 56 {0 0 0} 0 90 62 57 {0 0 0} 0 91 69 57 {0 0 0} 0 92 92 57 {0 0 0} 0 93 63 58 {0 0 0} 0 94 68 58 {0 0 0} 0 95 88 58 {0 0 0} 0 96 62 59 {0 0 0} 0 97 64 59 {0 0 0} 0 98 67 59 {0 0 0} 0 99 119 59 {0 0 0} 0 100 65 60 {0 0 0} 0 101 66 60 {0 0 0} 0 102 68 60 {0 0 0} 0 103 85 61 {0 1 0} 0 104 84 64 {0 0 0} 0 105 127 65 {0 0 0} 0 106 113 67 {0 0 0} 0 107 71 69 {0 0 0} 0 108 71 70 {0 0 0} 0 109 75 71 {0 0 0} 0 110 77 71 {0 0 0} 0 111 76 72 {0 0 0} 0 112 81 72 {0 0 0} 0 113 106 72 {0 0 0} 0 114 77 73 {0 0 0} 0 115 80 73 {0 0 0} 0 116 103 73 {0 0 0} 0 117 76 74 {0 0 0} 0 118 78 74 {0 0 0} 0 119 74 79 {1 0 0} 0 120 80 74 {0 0 0} 0 121 101 75 {0 1 0} 0 122 100 78 {0 0 0} 0 123 88 83 {0 0 0} 0 124 91 83 {0 0 0} 0 125 109 83 {0 0 0} 0 126 110 83 {0 0 0} 0 127 89 84 {0 0 0} 0 128 97 84 {0 0 0} 0 129 91 85 {0 0 0} 0 130 96 85 {0 0 0} 0 131 89 86 {0 0 0} 0 132 86 92 {0 1 0} 0 133 95 86 {0 0 0} 0 134 121 86 {0 0 0} 0 135 90 87 {0 0 0} 0 136 87 93 {0 1 0} 0 137 87 94 {1 0 0} 0 138 96 87 {0 0 0} 0 139 128 90 {0 0 0} 0 140 129 93 {0 0 0} 0 141 114 95 {0 0 0} 0 142 99 97 {0 0 0} 0 143 99 98 {0 0 0} 0 144 103 99 {0 0 0} 0 145 105 99 {0 0 0} 0 146 104 100 {0 0 0} 0 147 109 100 {0 0 0} 0 148 105 101 {0 0 0} 0 149 108 101 {0 0 0} 0 150 104 102 {0 0 0} 0 151 102 106 {0 1 0} 0 152 102 107 {1 0 0} 0 153 108 102 {0 0 0} 0 154 116 115 {0 0 0} 0 155 118 117 {0 0 0} 0 156 120 119 {0 0 0} 0 157 122 121 {0 0 0} 0 158 131 123 {0 0 0} 0 159 130 124 {0 0 0} 0 160 130 125 {0 0 0} 0 161 131 126 {0 0 0} 0 162 133 132 {0 0 0} 0 163 134 132 {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.finalsystem {@Title (COD #9001578)_2x2x2 (0 0 1) surface @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 {} {0.125175783804 0.127381882275 0.521455762793} Si1 1 0.0 1 14 {} {0.382429818058 0.124804692047 0.257719020245} Si2 2 0.0 1 14 {} {0.121589303621 0.378395498139 0.573696581646} Si3 3 0.0 1 14 {} {0.319250728402 0.375347604665 0.215380776068} Si4 4 0.0 1 14 {} {0.368666601352 0.374257739301 0.62089294689} Si5 5 0.0 1 8 {} {0.127131551018 0.00162804707173 0.54764486248} O1 6 0.0 1 8 {} {0.380626550804 0.249200958669 0.230776884453} O2 7 0.0 1 8 {} {0.393308806715 0.238178547009 0.643721552355} O3 8 0.0 1 8 {} {0.120539271562 0.251056623028 0.548856105602} O4 9 0.0 1 8 {} {0.385332295672 0.499877770865 0.230548039253} O5 10 0.0 1 8 {} {0.395006392014 0.510925911989 0.643085567124} O6 11 0.0 1 8 {} {0.453072717861 0.372895931287 0.579658775402} O7 12 0.0 1 8 {} {0.182025958112 0.388332520486 0.232594952428} O8 13 0.0 1 8 {} {0.228609601445 0.373979345202 0.607393705388} O9 14 0.0 1 8 {} {0.258521986644 0.12287833458 0.284597058878} O10 15 0.0 1 8 {} {0.0105555507125 0.12451321725 0.282774902125} O11 16 0.0 1 14 {} {0.132946576976 0.124057881249 0.310818242591} Si6 17 0.0 1 14 {} {0.375199075533 0.126211690101 0.468578116493} Si7 18 0.0 1 14 {} {0.130288434333 0.375823196786 0.362316593776} Si8 19 0.0 1 14 {} {0.379187082181 0.375568087901 0.415554086131} Si9 20 0.0 1 8 {} {0.130502743536 -4.9145920382e-006 0.337329844962} O12 21 0.0 1 8 {} {0.37637900123 0.250576695592 0.441891359335} O13 22 0.0 1 8 {} {0.132057870524 0.249258746671 0.336706568621} O14 23 0.0 1 8 {} {0.380691948673 0.500640856012 0.441778681815} O15 24 0.0 1 8 {} {0.504711047548 0.373669623011 0.389544317322} O16 25 0.0 1 8 {} {0.254852614659 0.377286342112 0.388869600549} O17 26 0.0 1 8 {} {0.250966639044 0.130091667297 0.495619122408} O18 27 0.0 1 8 {} {0.00109654338775 0.125680184855 0.494872131469} O19 28 0.0 1 14 {} {0.131131679611 0.625503271263 0.520003285508} Si10 29 0.0 1 14 {} {0.38070778679 0.625396409641 0.25760554585} Si11 30 0.0 1 14 {} {0.127230436379 0.874887413742 0.57292515164} Si12 31 0.0 1 14 {} {0.315362675713 0.874613375733 0.216496926773} Si13 32 0.0 1 14 {} {0.380774242482 0.875029423384 0.623522910567} Si14 33 0.0 1 8 {} {0.134893079109 0.498635512652 0.545374353821} O20 34 0.0 1 8 {} {0.381455379577 0.75012512128 0.230608972431} O21 35 0.0 1 8 {} {0.393500710708 0.735803805445 0.645204485723} O22 36 0.0 1 8 {} {0.130819318909 0.750892978479 0.546342047423} O23 37 0.0 1 8 {} {0.384926406391 -0.000329330429747 0.230444277665} O24 38 0.0 1 8 {} {0.392335012864 0.0137617332265 0.645658929496} O25 39 0.0 1 8 {} {0.504941289571 0.87574687386 0.596979926129} O26 40 0.0 1 8 {} {0.181867976009 0.866307804996 0.237009678959} O27 41 0.0 1 8 {} {0.24915819079 0.875414600524 0.600953410833} O28 42 0.0 1 8 {} {0.257178191643 0.623964726023 0.28427194095} O29 43 0.0 1 8 {} {0.00531805898848 0.625966760268 0.283070389733} O30 44 0.0 1 14 {} {0.130160141311 0.624954202185 0.309426056432} Si15 45 0.0 1 14 {} {0.38204462417 0.62533940398 0.468219191123} Si16 46 0.0 1 14 {} {0.129889925564 0.873156261976 0.362818300436} Si17 47 0.0 1 14 {} {0.378939444227 0.876116086844 0.415974352839} Si18 48 0.0 1 8 {} {0.12895242272 0.500038903861 0.335807049974} O31 49 0.0 1 8 {} {0.384359561604 0.750819781843 0.442101465664} O32 50 0.0 1 8 {} {0.129865191861 0.748962352725 0.336282552561} O33 51 0.0 1 8 {} {0.372014475715 0.000544118352651 0.442588940451} O34 52 0.0 1 8 {} {0.504188503638 0.881629243982 0.389815759312} O35 53 0.0 1 8 {} {0.254527724059 0.871902142679 0.389345940637} O36 54 0.0 1 8 {} {0.255888815944 0.627817912901 0.493794494617} O37 55 0.0 1 8 {} {0.00543467513513 0.624863821625 0.494208098428} O38 56 0.0 1 14 {} {0.628013572514 0.126546287427 0.519379893493} Si19 57 0.0 1 14 {} {0.882863133384 0.128191717696 0.258114611729} Si20 58 0.0 1 14 {} {0.597761321501 0.372630387265 0.571808203109} Si21 59 0.0 1 14 {} {0.819374751463 0.376969347048 0.215525684252} Si22 60 0.0 1 5 {} {0.960633470174 0.479057822275 0.625642399587} B 61 0.0 1 8 {} {0.633201383104 0.00120126455293 0.545690591762} O39 62 0.0 1 8 {} {0.887304044998 0.254764908731 0.232007170437} O40 63 0.0 1 8 {} {0.630526100928 0.253124915885 0.544387350679} O42 64 0.0 1 8 {} {0.876829761405 0.506184342296 0.229962018999} O43 65 0.0 1 8 {} {0.855243369625 0.458766761884 0.647465872853} O44 66 0.0 1 8 {} {-0.00390254714955 0.388077996249 0.600011344631} O45 67 0.0 1 8 {} {0.682291787348 0.361482337567 0.232412888923} O46 68 0.0 1 8 {} {0.65938232527 0.358571482009 0.616660416866} O47 69 0.0 1 8 {} {0.759438714461 0.126425302443 0.284957623573} O48 70 0.0 1 8 {} {0.509493934211 0.12430977258 0.282531294918} O49 71 0.0 1 14 {} {0.632178902266 0.127959576686 0.31026930108} Si24 72 0.0 1 14 {} {0.878270017383 0.125734708104 0.467255031992} Si25 73 0.0 1 14 {} {0.629041963724 0.377418858733 0.362910710539} Si26 74 0.0 1 14 {} {0.88035043254 0.375676560813 0.414795091591} Si27 75 0.0 1 8 {} {0.630847241532 0.00455600947132 0.337389137227} O50 76 0.0 1 8 {} {0.881136471669 0.250706563264 0.441040892797} O51 77 0.0 1 8 {} {0.629098875246 0.253851684868 0.335720909043} O52 78 0.0 1 8 {} {0.881977353426 0.500782706343 0.440944384666} O53 79 0.0 1 8 {} {0.00464808481409 0.374774407507 0.388167849349} O54 80 0.0 1 8 {} {0.754788805969 0.37598210162 0.388786467526} O55 81 0.0 1 8 {} {0.750998301642 0.125489842159 0.491936440065} O56 82 0.0 1 8 {} {0.50082497992 0.123382109464 0.49431621489} O57 83 0.0 1 14 {} {0.631599349192 0.622479995112 0.521291394625} Si28 84 0.0 1 14 {} {0.878672169715 0.628820718522 0.258199871113} Si29 85 0.0 1 14 {} {0.630516523784 0.876063954408 0.571745381663} Si30 86 0.0 1 14 {} {0.813527903758 0.878983093023 0.217067807733} Si31 87 0.0 1 14 {} {0.878455528319 0.886992430141 0.625241635536} Si32 88 0.0 1 8 {} {0.634383215096 0.499700257772 0.549001483692} O58 89 0.0 1 8 {} {0.878641920785 0.75489286582 0.231944988308} O59 90 0.0 1 8 {} {0.886721068977 0.773701332739 0.65869564326} O60 91 0.0 1 8 {} {0.634689606469 0.750350784969 0.546076405685} O61 92 0.0 1 8 {} {0.883711283446 0.00471319831412 0.229976353978} O62 93 0.0 1 8 {} {0.881205183215 0.0111974427034 0.651917219141} O63 94 0.0 1 8 {} {0.00115137452107 0.87159334768 0.598773674932} O64 95 0.0 1 8 {} {0.680133284868 0.872725599791 0.237734376853} O65 96 0.0 1 8 {} {0.753188619722 0.877063123112 0.599812030401} O66 97 0.0 1 8 {} {0.756118314159 0.626628865601 0.285787729897} O67 98 0.0 1 8 {} {0.506939609899 0.625275078221 0.28300922204} O68 99 0.0 1 14 {} {0.62900536242 0.628421286991 0.310891634197} Si33 100 0.0 1 14 {} {0.880168199596 0.624462388963 0.467915871459} Si34 101 0.0 1 14 {} {0.628750101701 0.87856289573 0.363218282904} Si35 102 0.0 1 14 {} {0.87969084892 0.874706478916 0.415326763811} Si36 103 0.0 1 8 {} {0.626925024997 0.504454090759 0.337856243405} O69 104 0.0 1 8 {} {0.8788447497 0.750630492381 0.442208661476} O70 105 0.0 1 8 {} {0.62522801136 0.75339852887 0.337020585507} O71 106 0.0 1 8 {} {0.881628308613 0.000575761250591 0.441080953464} O72 107 0.0 1 8 {} {0.00428756480043 0.872807024597 0.388801253128} O73 108 0.0 1 8 {} {0.754383423304 0.8752266562 0.389169171085} O74 109 0.0 1 8 {} {0.755754626436 0.620776017682 0.494379695703} O75 110 0.0 1 8 {} {0.505898499934 0.622332550008 0.495192137107} O76 111 0.0 1 1 {} {0.122879519145 0.327743656313 0.226122592483} H1 112 0.0 1 1 {} {0.118837490895 0.919632235797 0.227883669455} H2 113 0.0 1 1 {} {0.622302054462 0.421310728069 0.226018645466} H3 114 0.0 1 1 {} {0.618418301457 0.928904432927 0.229586450665} H4 115 0.0 1 8 {} {0.330470361775 0.36578762232 0.16488754136} O77 116 0.0 1 1 {} {0.313588412861 0.438056435223 0.149434456373} H5 117 0.0 1 8 {} {0.311674116941 0.875689529437 0.165769822549} O78 118 0.0 1 1 {} {0.34588812236 0.944921900014 0.152249982213} H6 119 0.0 1 8 {} {0.83175360321 0.37147527461 0.164985592749} O79 120 0.0 1 1 {} {0.848025867058 0.446637953337 0.151231011131} H7 121 0.0 1 8 {} {0.811637001874 0.876014595454 0.16633363169} O80 122 0.0 1 1 {} {0.835250442163 0.948766872678 0.152325755552} H8 123 0.0 1 1 {} {0.257236522077 0.124636907245 0.622485921839} H9 124 0.0 1 1 {} {0.287817447508 0.620224089685 0.678828932087} H10 125 0.0 1 1 {} {0.255813438153 0.624281270733 0.62389306658} H11 126 0.0 1 1 {} {0.282480685697 0.128642818213 0.677941325154} H12 127 0.0 1 1 {} {0.829611401437 0.526008542474 0.664216105054} H14 128 0.0 1 1 {} {0.839536023444 0.784787026217 0.683569066572} H15 129 0.0 1 1 {} {0.824483247741 0.073766313966 0.645122607075} H16 130 0.0 1 6 {} {0.325681433425 0.623017536278 0.647614773499} C1 131 0.0 1 6 {} {0.324122190856 0.126306833936 0.647297352015} C2 132 0.0 1 8 {} {0.0252324795997 0.582192794117 0.629320746847} O81 133 0.0 1 1 {} {0.984404140798 0.647825667536 0.643891061533} H17 134 0.0 1 1 {} {0.736191597088 0.393993474302 0.625246246798} H18 135 0.0 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} {11.2 11.2 32.4 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.2 0 0} {0 11.2 0} {0 0 32.4}} {{0.0892857142857 0 0} {0 0.0892857142857 0} {0 0 0.0308641975309}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 5 0 0 0 8 0 0 0 26 0 0 0 27 0 0 0 6 1 0 0 14 1 0 0 37 1 0 0 70 1 0 0 8 2 0 0 13 2 0 0 33 2 0 0 66 2 0 0 6 3 0 0 9 3 0 0 12 3 0 0 115 3 0 0 7 4 0 0 10 4 0 0 11 4 0 0 13 4 0 0 30 5 0 0 131 7 0 0 29 9 0 0 130 10 0 0 58 11 0 0 111 12 0 0 16 14 0 0 16 15 0 0 57 15 0 0 20 16 0 0 22 16 0 0 21 17 0 0 26 17 0 0 51 17 0 0 82 17 0 0 22 18 0 0 25 18 0 0 48 18 0 0 79 18 0 0 21 19 0 0 23 19 0 0 24 19 0 0 25 19 0 0 46 20 0 0 45 23 0 0 73 24 0 0 72 27 0 0 33 28 0 0 36 28 0 0 54 28 0 0 55 28 0 0 34 29 0 0 42 29 0 0 98 29 0 0 36 30 0 0 41 30 0 0 94 30 0 0 34 31 0 0 37 31 0 0 40 31 0 0 117 31 0 0 35 32 0 0 38 32 0 0 39 32 0 0 41 32 0 0 130 35 0 0 131 38 0 0 85 39 0 0 112 40 0 0 44 42 0 0 44 43 0 0 84 43 0 0 48 44 0 0 50 44 0 0 49 45 0 0 54 45 0 0 110 45 0 0 50 46 0 0 53 46 0 0 107 46 0 0 49 47 0 0 51 47 0 0 52 47 0 0 53 47 0 0 101 52 0 0 100 55 0 0 61 56 0 0 63 56 0 0 81 56 0 0 82 56 0 0 62 57 0 0 69 57 0 0 92 57 0 0 63 58 0 0 68 58 0 0 88 58 0 0 62 59 0 0 64 59 0 0 67 59 0 0 119 59 0 0 65 60 0 0 66 60 0 0 132 60 0 0 85 61 0 0 84 64 0 0 127 65 0 0 113 67 0 0 134 68 0 0 71 69 0 0 71 70 0 0 75 71 0 0 77 71 0 0 76 72 0 0 81 72 0 0 106 72 0 0 77 73 0 0 80 73 0 0 103 73 0 0 76 74 0 0 78 74 0 0 79 74 0 0 80 74 0 0 101 75 0 0 100 78 0 0 88 83 0 0 91 83 0 0 109 83 0 0 110 83 0 0 89 84 0 0 97 84 0 0 91 85 0 0 96 85 0 0 89 86 0 0 92 86 0 0 95 86 0 0 121 86 0 0 90 87 0 0 93 87 0 0 94 87 0 0 96 87 0 0 128 90 0 0 129 93 0 0 114 95 0 0 99 97 0 0 99 98 0 0 103 99 0 0 105 99 0 0 104 100 0 0 109 100 0 0 105 101 0 0 108 101 0 0 104 102 0 0 106 102 0 0 107 102 0 0 108 102 0 0 116 115 0 0 118 117 0 0 120 119 0 0 122 121 0 0 131 123 0 0 130 124 0 0 130 125 0 0 131 126 0 0 133 132 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 5 0 {0 0 0} 0 1 8 0 {0 0 0} 0 2 26 0 {0 0 0} 0 3 27 0 {0 0 0} 0 4 6 1 {0 0 0} 0 5 14 1 {0 0 0} 0 6 37 1 {0 1 0} 0 7 70 1 {0 0 0} 0 8 8 2 {0 0 0} 0 9 13 2 {0 0 0} 0 10 33 2 {0 0 0} 0 11 66 2 {1 0 0} 0 12 6 3 {0 0 0} 0 13 9 3 {0 0 0} 0 14 12 3 {0 0 0} 0 15 115 3 {0 0 0} 0 16 7 4 {0 0 0} 0 17 10 4 {0 0 0} 0 18 11 4 {0 0 0} 0 19 13 4 {0 0 0} 0 20 30 5 {0 1 0} 0 21 131 7 {0 0 0} 0 22 29 9 {0 0 0} 0 23 130 10 {0 0 0} 0 24 58 11 {0 0 0} 0 25 111 12 {0 0 0} 0 26 16 14 {0 0 0} 0 27 16 15 {0 0 0} 0 28 57 15 {1 0 0} 0 29 20 16 {0 1 0} 0 30 22 16 {0 0 0} 0 31 21 17 {0 0 0} 0 32 26 17 {0 0 0} 0 33 51 17 {0 0 0} 0 34 82 17 {0 0 0} 0 35 22 18 {0 0 0} 0 36 25 18 {0 0 0} 0 37 48 18 {0 0 0} 0 38 79 18 {0 0 0} 0 39 21 19 {0 0 0} 0 40 23 19 {0 0 0} 0 41 24 19 {0 0 0} 0 42 25 19 {0 0 0} 0 43 46 20 {0 0 0} 0 44 45 23 {0 0 0} 0 45 73 24 {0 0 0} 0 46 72 27 {1 0 0} 0 47 33 28 {0 0 0} 0 48 36 28 {0 0 0} 0 49 54 28 {0 0 0} 0 50 55 28 {0 0 0} 0 51 34 29 {0 0 0} 0 52 42 29 {0 0 0} 0 53 98 29 {0 0 0} 0 54 36 30 {0 0 0} 0 55 41 30 {0 0 0} 0 56 94 30 {0 0 0} 0 57 34 31 {0 0 0} 0 58 37 31 {0 0 0} 0 59 40 31 {0 0 0} 0 60 117 31 {0 0 0} 0 61 35 32 {0 0 0} 0 62 32 38 {0 1 0} 0 63 39 32 {0 0 0} 0 64 41 32 {0 0 0} 0 65 130 35 {0 0 0} 0 66 131 38 {0 0 0} 0 67 85 39 {0 0 0} 0 68 112 40 {0 0 0} 0 69 44 42 {0 0 0} 0 70 44 43 {0 0 0} 0 71 84 43 {1 0 0} 0 72 48 44 {0 0 0} 0 73 50 44 {0 0 0} 0 74 49 45 {0 0 0} 0 75 54 45 {0 0 0} 0 76 110 45 {0 0 0} 0 77 50 46 {0 0 0} 0 78 53 46 {0 0 0} 0 79 107 46 {0 0 0} 0 80 49 47 {0 0 0} 0 81 47 51 {0 1 0} 0 82 52 47 {0 0 0} 0 83 53 47 {0 0 0} 0 84 101 52 {0 0 0} 0 85 100 55 {1 0 0} 0 86 61 56 {0 0 0} 0 87 63 56 {0 0 0} 0 88 81 56 {0 0 0} 0 89 82 56 {0 0 0} 0 90 62 57 {0 0 0} 0 91 69 57 {0 0 0} 0 92 92 57 {0 0 0} 0 93 63 58 {0 0 0} 0 94 68 58 {0 0 0} 0 95 88 58 {0 0 0} 0 96 62 59 {0 0 0} 0 97 64 59 {0 0 0} 0 98 67 59 {0 0 0} 0 99 119 59 {0 0 0} 0 100 65 60 {0 0 0} 0 101 66 60 {0 0 0} 0 102 60 132 {1 0 0} 0 103 85 61 {0 1 0} 0 104 84 64 {0 0 0} 0 105 127 65 {0 0 0} 0 106 113 67 {0 0 0} 0 107 134 68 {0 0 0} 0 108 71 69 {0 0 0} 0 109 71 70 {0 0 0} 0 110 75 71 {0 0 0} 0 111 77 71 {0 0 0} 0 112 76 72 {0 0 0} 0 113 81 72 {0 0 0} 0 114 106 72 {0 0 0} 0 115 77 73 {0 0 0} 0 116 80 73 {0 0 0} 0 117 103 73 {0 0 0} 0 118 76 74 {0 0 0} 0 119 78 74 {0 0 0} 0 120 74 79 {1 0 0} 0 121 80 74 {0 0 0} 0 122 101 75 {0 1 0} 0 123 100 78 {0 0 0} 0 124 88 83 {0 0 0} 0 125 91 83 {0 0 0} 0 126 109 83 {0 0 0} 0 127 110 83 {0 0 0} 0 128 89 84 {0 0 0} 0 129 97 84 {0 0 0} 0 130 91 85 {0 0 0} 0 131 96 85 {0 0 0} 0 132 89 86 {0 0 0} 0 133 86 92 {0 1 0} 0 134 95 86 {0 0 0} 0 135 121 86 {0 0 0} 0 136 90 87 {0 0 0} 0 137 87 93 {0 1 0} 0 138 87 94 {1 0 0} 0 139 96 87 {0 0 0} 0 140 128 90 {0 0 0} 0 141 129 93 {0 0 0} 0 142 114 95 {0 0 0} 0 143 99 97 {0 0 0} 0 144 99 98 {0 0 0} 0 145 103 99 {0 0 0} 0 146 105 99 {0 0 0} 0 147 104 100 {0 0 0} 0 148 109 100 {0 0 0} 0 149 105 101 {0 0 0} 0 150 108 101 {0 0 0} 0 151 104 102 {0 0 0} 0 152 102 106 {0 1 0} 0 153 102 107 {1 0 0} 0 154 108 102 {0 0 0} 0 155 116 115 {0 0 0} 0 156 118 117 {0 0 0} 0 157 120 119 {0 0 0} 0 158 122 121 {0 0 0} 0 159 131 123 {0 0 0} 0 160 130 124 {0 0 0} 0 161 130 125 {0 0 0} 0 162 131 126 {0 0 0} 0 163 133 132 {1 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}