job.id 925 job.name {921-->922: H2O near Si-OH SiCO surface --> hydrolysis Si-OH + OH (TSS)} job.description { } job.status finished job.submitted {2025-07-12 23:55:14} job.started {2025-07-12 23:55:14} job.finished {2025-07-15 22:15:00} job.queue 16 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 ::system5 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 1 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 {921-->922: H2O near Si-OH SiCO surface --> hydrolysis Si-OH + OH (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 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 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 {} {0.12531932804 0.126766974197 0.52051251737} Si1 1 0.0 1 14 {} {0.377257378646 0.126903114645 0.257394335834} Si2 2 0.0 1 14 {} {0.122362643148 0.377012722766 0.573081030266} Si3 3 0.0 1 14 {} {0.321503684809 0.377744873751 0.213009445869} Si4 4 0.0 1 14 {} {0.374625197981 0.378494121784 0.624989448656} Si5 5 0.0 1 8 {} {0.124920727269 0.00197845614173 0.547061275428} O1 6 0.0 1 8 {} {0.376284702062 0.250805992786 0.230319313163} O2 7 0.0 1 8 {} {0.377768825589 0.240975585831 0.649308174014} O3 8 0.0 1 8 {} {0.127056796737 0.251393316139 0.54708894675} O4 9 0.0 1 8 {} {0.383874974637 0.501985044426 0.230178975848} O5 10 0.0 1 8 {} {0.386809698389 0.516136451668 0.647138983817} O6 11 0.0 1 8 {} {0.499301275501 0.374099477718 0.598260720937} O7 12 0.0 1 8 {} {0.180324166994 0.392556664698 0.225602598486} O8 13 0.0 1 8 {} {0.245212082737 0.379461275014 0.600796478874} O9 14 0.0 1 8 {} {0.252845699658 0.126139412054 0.284042924043} O10 15 0.0 1 8 {} {0.00478542098352 0.127606027652 0.282128717621} O11 16 0.0 1 14 {} {0.127052614796 0.127165731598 0.310113295127} Si6 17 0.0 1 14 {} {0.374405885591 0.127514804593 0.467347657759} Si7 18 0.0 1 14 {} {0.125045855725 0.378289880935 0.36209912716} Si8 19 0.0 1 14 {} {0.374766629248 0.377955408048 0.4149466176} Si9 20 0.0 1 8 {} {0.124286086437 0.00273959576109 0.336411251848} O12 21 0.0 1 8 {} {0.37291032136 0.252598592585 0.441136547239} O13 22 0.0 1 8 {} {0.125897595006 0.252078522037 0.336280948853} O14 23 0.0 1 8 {} {0.376290360874 0.50251384998 0.441526607906} O15 24 0.0 1 8 {} {0.499898739621 0.376738771877 0.388756559782} O16 25 0.0 1 8 {} {0.250031572405 0.379394569257 0.388486186825} O17 26 0.0 1 8 {} {0.250332034382 0.126407860192 0.494249638604} O18 27 0.0 1 8 {} {0.000151895155713 0.127853272456 0.494337606964} O19 28 0.0 1 14 {} {0.124885202245 0.626790709616 0.520167049384} Si10 29 0.0 1 14 {} {0.376907515605 0.627067652689 0.257348465955} Si11 30 0.0 1 14 {} {0.123224636023 0.876226740463 0.573117828143} Si12 31 0.0 1 14 {} {0.309879219071 0.87624881645 0.216623426033} Si13 32 0.0 1 14 {} {0.375449859636 0.877162519233 0.625079640204} Si14 33 0.0 1 8 {} {0.124298876127 0.501950953461 0.546707037964} O20 34 0.0 1 8 {} {0.377150720044 0.752136091682 0.230535459622} O21 35 0.0 1 8 {} {0.387096653156 0.739241243104 0.64712809925} O22 36 0.0 1 8 {} {0.12615750152 0.75148404961 0.546642875667} O23 37 0.0 1 8 {} {0.379896665197 0.00123582614629 0.230388286675} O24 38 0.0 1 8 {} {0.377596568596 0.0148660654035 0.649353458674} O25 39 0.0 1 8 {} {0.500552909871 0.881763599507 0.598724578071} O26 40 0.0 1 8 {} {0.17720661684 0.867473621666 0.237693563381} O27 41 0.0 1 8 {} {0.246950943864 0.875840924856 0.600356718938} O28 42 0.0 1 8 {} {0.252829165499 0.624233291111 0.283793266891} O29 43 0.0 1 8 {} {0.00117317171524 0.628154773801 0.282489009164} O30 44 0.0 1 14 {} {0.125794794541 0.627080468014 0.30893243616} Si15 45 0.0 1 14 {} {0.375212346856 0.627891072936 0.467653398151} Si16 46 0.0 1 14 {} {0.125373193523 0.876190421048 0.361956431735} Si17 47 0.0 1 14 {} {0.374884200753 0.8774944016 0.414785390844} Si18 48 0.0 1 8 {} {0.123678748174 0.5025379238 0.335609786487} O31 49 0.0 1 8 {} {0.374195577603 0.752494609076 0.44110963168} O32 50 0.0 1 8 {} {0.125965789815 0.751469904267 0.335667987847} O33 51 0.0 1 8 {} {0.373932341377 0.00251413750221 0.441140100257} O34 52 0.0 1 8 {} {0.500413885412 0.878732748146 0.388852522668} O35 53 0.0 1 8 {} {0.25056169035 0.877079409555 0.388169442756} O36 54 0.0 1 8 {} {0.249977758508 0.626341057773 0.493915338349} O37 55 0.0 1 8 {} {5.1610668472e-006 0.627411130754 0.49389974385} O38 56 0.0 1 14 {} {0.625312346208 0.129490251823 0.519441307166} Si19 57 0.0 1 14 {} {0.877166948748 0.130430600129 0.257418274471} Si20 58 0.0 1 14 {} {0.624511062068 0.379514389447 0.572294474227} Si21 59 0.0 1 14 {} {0.813970824166 0.379543518916 0.215049687138} Si22 60 0.0 1 14 {} {0.873016719209 0.368297978622 0.625766375241} Si23 61 0.0 1 8 {} {0.625599730968 0.00620078510535 0.54660103377} O39 62 0.0 1 8 {} {0.881113027087 0.256712579258 0.231238786932} O40 63 0.0 1 8 {} {0.866673608289 0.237927360862 0.650438393311} O41 64 0.0 1 8 {} {0.626581667067 0.255860392884 0.544969094914} O42 65 0.0 1 8 {} {0.874019949537 0.508159251725 0.228954624072} O43 66 0.0 1 8 {} {0.881613975292 0.474834102135 0.659853164705} O44 67 0.0 1 8 {} {-0.00478728170158 0.37517732005 0.597914339568} O45 68 0.0 1 8 {} {0.677622080024 0.366324226557 0.2329183739} O46 69 0.0 1 8 {} {0.749604225811 0.379186928884 0.598533681288} O47 70 0.0 1 8 {} {0.753829333712 0.128075110792 0.284349089671} O48 71 0.0 1 8 {} {0.503833948042 0.126455172703 0.282509667526} O49 72 0.0 1 14 {} {0.627068434007 0.129784623773 0.309907530006} Si24 73 0.0 1 14 {} {0.876189230081 0.127463432728 0.467342016932} Si25 74 0.0 1 14 {} {0.624982424238 0.379357380743 0.362458799499} Si26 75 0.0 1 14 {} {0.8753786621 0.377696480747 0.414877579672} Si27 76 0.0 1 8 {} {0.625635473017 0.00645805319922 0.337111694194} O50 77 0.0 1 8 {} {0.876636529714 0.252448196724 0.44110756936} O51 78 0.0 1 8 {} {0.624881153292 0.255564837974 0.335458324491} O52 79 0.0 1 8 {} {0.875093774129 0.502480684209 0.441329164272} O53 80 0.0 1 8 {} {-2.98214108535e-005 0.377784384776 0.388386864076} O54 81 0.0 1 8 {} {0.750049912593 0.377214977562 0.388777218899} O55 82 0.0 1 8 {} {0.750399176621 0.127259260408 0.493194125085} O56 83 0.0 1 8 {} {0.499908951223 0.128323825911 0.493404402682} O57 84 0.0 1 14 {} {0.625119228761 0.63034949825 0.520423779628} Si28 85 0.0 1 14 {} {0.875059069798 0.63065571087 0.25725010178} Si29 86 0.0 1 14 {} {0.625981871312 0.880769225727 0.572896178219} Si30 87 0.0 1 14 {} {0.808427831093 0.880835425928 0.216589903486} Si31 88 0.0 1 14 {} {0.875581548709 0.897989366103 0.625738716564} Si32 89 0.0 1 8 {} {0.623666266936 0.505864292041 0.546932648465} O58 90 0.0 1 8 {} {0.875013976164 0.757212378131 0.23122954233} O59 91 0.0 1 8 {} {0.874639392274 0.808862794405 0.665527419088} O60 92 0.0 1 8 {} {0.627171310219 0.756062429928 0.546379830214} O61 93 0.0 1 8 {} {0.878484468271 0.00669869838778 0.229401439005} O62 94 0.0 1 8 {} {0.884581552498 0.0347621718197 0.643935935867} O63 95 0.0 1 8 {} {0.997435582811 0.872910441216 0.598628630181} O64 96 0.0 1 8 {} {0.675811692086 0.873632343664 0.237837972229} O65 97 0.0 1 8 {} {0.750645828356 0.882867363736 0.599389530672} O66 98 0.0 1 8 {} {0.751910184427 0.627308661799 0.284483456414} O67 99 0.0 1 8 {} {0.502504159596 0.627644036033 0.283123664306} O68 100 0.0 1 14 {} {0.626034995791 0.629942535691 0.310204142221} Si33 101 0.0 1 14 {} {0.874858674019 0.62756292971 0.467630002534} Si34 102 0.0 1 14 {} {0.625472309491 0.879807875991 0.362539218853} Si35 103 0.0 1 14 {} {0.875923700448 0.877253660612 0.414860141219} Si36 104 0.0 1 8 {} {0.624543148436 0.506275499321 0.337366408929} O69 105 0.0 1 8 {} {0.875130942884 0.752542975163 0.441323448613} O70 106 0.0 1 8 {} {0.6249271766 0.755134136656 0.336187714384} O71 107 0.0 1 8 {} {0.877821253312 0.00235357770712 0.441181202213} O72 108 0.0 1 8 {} {0.000342801457374 0.87562459241 0.388292820011} O73 109 0.0 1 8 {} {0.750536581368 0.878694107872 0.388838932283} O74 110 0.0 1 8 {} {0.749963075638 0.627959340895 0.493961000771} O75 111 0.0 1 8 {} {0.500010912689 0.630468809475 0.494079461618} O76 112 0.0 1 1 {} {0.123544766523 0.330081539568 0.218817942889} H1 113 0.0 1 1 {} {0.112830330233 0.91818823433 0.227949043901} H2 114 0.0 1 1 {} {0.61793182261 0.426232714784 0.226274581772} H3 115 0.0 1 1 {} {0.612992570807 0.928215761995 0.229422271333} H4 116 0.0 1 8 {} {0.347598002512 0.367723334684 0.163205913068} O77 117 0.0 1 1 {} {0.336786438418 0.440012426026 0.147123047659} H5 118 0.0 1 8 {} {0.303485136844 0.877629087507 0.165954497007} O78 119 0.0 1 1 {} {0.340071066345 0.945048759954 0.152076076567} H6 120 0.0 1 8 {} {0.823550892054 0.37307032893 0.164477803549} O79 121 0.0 1 1 {} {0.837927079681 0.447914296818 0.150269866437} H7 122 0.0 1 8 {} {0.804205763929 0.878103132062 0.165897448015} O80 123 0.0 1 1 {} {0.827161775583 0.950760437909 0.151689876002} H8 124 0.0 1 1 {} {0.360150394908 0.127847339178 0.598179730855} H9 125 0.0 1 1 {} {0.274706725748 0.627962425879 0.680011773941} H10 126 0.0 1 1 {} {0.251888416273 0.627889597504 0.624354455429} H11 127 0.0 1 1 {} {0.236342569055 0.128008258198 0.63459832734} H12 128 0.0 1 1 {} {0.803292283475 0.142022846907 0.600045567049} H13 129 0.0 1 1 {} {0.85592351698 0.450928320248 0.688109667182} H14 130 0.0 1 1 {} {0.878848625405 0.722924795514 0.661263919669} H15 131 0.0 1 1 {} {0.723194361184 0.123097000985 0.647914470972} H16 132 0.0 1 6 {} {0.317536039645 0.628037770523 0.649569227486} C1 133 0.0 1 6 {} {0.333852878172 0.127789230114 0.630946214437} C2 134 0.0 1 6 {} {0.812487253759 0.133501814847 0.633866798735} C3 135 0.0 1 8 {} {0.826823165101 0.357744708592 0.730800463933} O81 136 0.0 1 1 {} {0.83632129355 0.284713046325 0.714389877975} H17 137 0.0 1 1 {} {0.746397554867 0.354401868568 0.742105720194} H18 138 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 71 1 0 0 8 2 0 0 13 2 0 0 33 2 0 0 67 2 0 0 6 3 0 0 9 3 0 0 12 3 0 0 116 3 0 0 7 4 0 0 10 4 0 0 11 4 0 0 13 4 0 0 30 5 0 0 133 7 0 0 29 9 0 0 132 10 0 0 58 11 0 0 112 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 83 17 0 0 22 18 0 0 25 18 0 0 48 18 0 0 80 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 74 24 0 0 73 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 99 29 0 0 36 30 0 0 41 30 0 0 95 30 0 0 34 31 0 0 37 31 0 0 40 31 0 0 118 31 0 0 35 32 0 0 38 32 0 0 39 32 0 0 41 32 0 0 132 35 0 0 133 38 0 0 86 39 0 0 113 40 0 0 44 42 0 0 44 43 0 0 85 43 0 0 48 44 0 0 50 44 0 0 49 45 0 0 54 45 0 0 111 45 0 0 50 46 0 0 53 46 0 0 108 46 0 0 49 47 0 0 51 47 0 0 52 47 0 0 53 47 0 0 102 52 0 0 101 55 0 0 61 56 0 0 64 56 0 0 82 56 0 0 83 56 0 0 62 57 0 0 70 57 0 0 93 57 0 0 64 58 0 0 69 58 0 0 89 58 0 0 62 59 0 0 65 59 0 0 68 59 0 0 120 59 0 0 63 60 0 0 66 60 0 0 67 60 0 0 69 60 0 0 86 61 0 0 134 63 0 0 85 65 0 0 129 66 0 0 114 68 0 0 72 70 0 0 72 71 0 0 76 72 0 0 78 72 0 0 77 73 0 0 82 73 0 0 107 73 0 0 78 74 0 0 81 74 0 0 104 74 0 0 77 75 0 0 79 75 0 0 80 75 0 0 81 75 0 0 102 76 0 0 101 79 0 0 89 84 0 0 92 84 0 0 110 84 0 0 111 84 0 0 90 85 0 0 98 85 0 0 92 86 0 0 97 86 0 0 90 87 0 0 93 87 0 0 96 87 0 0 122 87 0 0 91 88 0 0 94 88 0 0 95 88 0 0 97 88 0 0 130 91 0 0 134 94 0 0 115 96 0 0 100 98 0 0 100 99 0 0 104 100 0 0 106 100 0 0 105 101 0 0 110 101 0 0 106 102 0 0 109 102 0 0 105 103 0 0 107 103 0 0 108 103 0 0 109 103 0 0 117 116 0 0 119 118 0 0 121 120 0 0 123 122 0 0 133 124 0 0 132 125 0 0 132 126 0 0 133 127 0 0 134 128 0 0 134 131 0 0 136 135 0 0 137 135 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 71 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 67 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 15 116 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 21 133 7 {0 0 0} 0 22 29 9 {0 0 0} 0 23 132 10 {0 0 0} 0 24 58 11 {0 0 0} 0 25 112 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 83 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 80 18 {1 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 74 24 {0 0 0} 0 46 73 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 99 29 {0 0 0} 0 54 36 30 {0 0 0} 0 55 41 30 {0 0 0} 0 56 95 30 {1 0 0} 0 57 34 31 {0 0 0} 0 58 31 37 {0 1 0} 0 59 40 31 {0 0 0} 0 60 118 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 65 132 35 {0 0 0} 0 66 133 38 {0 0 0} 0 67 86 39 {0 0 0} 0 68 113 40 {0 0 0} 0 69 44 42 {0 0 0} 0 70 44 43 {0 0 0} 0 71 85 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 76 111 45 {0 0 0} 0 77 50 46 {0 0 0} 0 78 53 46 {0 0 0} 0 79 108 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 84 102 52 {0 0 0} 0 85 101 55 {1 0 0} 0 86 61 56 {0 0 0} 0 87 64 56 {0 0 0} 0 88 82 56 {0 0 0} 0 89 83 56 {0 0 0} 0 90 62 57 {0 0 0} 0 91 70 57 {0 0 0} 0 92 93 57 {0 0 0} 0 93 64 58 {0 0 0} 0 94 69 58 {0 0 0} 0 95 89 58 {0 0 0} 0 96 62 59 {0 0 0} 0 97 65 59 {0 0 0} 0 98 68 59 {0 0 0} 0 99 120 59 {0 0 0} 0 100 63 60 {0 0 0} 0 101 66 60 {0 0 0} 0 102 67 60 {0 0 0} 0 103 69 60 {0 0 0} 0 104 86 61 {0 1 0} 0 105 134 63 {0 0 0} 0 106 85 65 {0 0 0} 0 107 129 66 {0 0 0} 0 108 114 68 {0 0 0} 0 109 72 70 {0 0 0} 0 110 72 71 {0 0 0} 0 111 76 72 {0 0 0} 0 112 78 72 {0 0 0} 0 113 77 73 {0 0 0} 0 114 82 73 {0 0 0} 0 115 107 73 {0 0 0} 0 116 78 74 {0 0 0} 0 117 81 74 {0 0 0} 0 118 104 74 {0 0 0} 0 119 77 75 {0 0 0} 0 120 79 75 {0 0 0} 0 121 80 75 {0 0 0} 0 122 81 75 {0 0 0} 0 123 102 76 {0 1 0} 0 124 101 79 {0 0 0} 0 125 89 84 {0 0 0} 0 126 92 84 {0 0 0} 0 127 110 84 {0 0 0} 0 128 111 84 {0 0 0} 0 129 90 85 {0 0 0} 0 130 98 85 {0 0 0} 0 131 92 86 {0 0 0} 0 132 97 86 {0 0 0} 0 133 90 87 {0 0 0} 0 134 87 93 {0 1 0} 0 135 96 87 {0 0 0} 0 136 122 87 {0 0 0} 0 137 91 88 {0 0 0} 0 138 88 94 {0 1 0} 0 139 95 88 {0 0 0} 0 140 97 88 {0 0 0} 0 141 130 91 {0 0 0} 0 142 134 94 {0 0 0} 0 143 115 96 {0 0 0} 0 144 100 98 {0 0 0} 0 145 100 99 {0 0 0} 0 146 104 100 {0 0 0} 0 147 106 100 {0 0 0} 0 148 105 101 {0 0 0} 0 149 110 101 {0 0 0} 0 150 106 102 {0 0 0} 0 151 109 102 {0 0 0} 0 152 105 103 {0 0 0} 0 153 103 107 {0 1 0} 0 154 103 108 {1 0 0} 0 155 109 103 {0 0 0} 0 156 117 116 {0 0 0} 0 157 119 118 {0 0 0} 0 158 121 120 {0 0 0} 0 159 123 122 {0 0 0} 0 160 133 124 {0 0 0} 0 161 132 125 {0 0 0} 0 162 132 126 {0 0 0} 0 163 133 127 {0 0 0} 0 164 134 128 {0 0 0} 0 165 134 131 {0 0 0} 0 166 136 135 {0 0 0} 0 167 137 135 {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 {} {0.126741737229 0.132670569502 0.517725154519} Si1 1 0.0 1 14 {} {0.380664825827 0.127846478443 0.255371320342} Si2 2 0.0 1 14 {} {0.124303714788 0.382870324435 0.570333685859} Si3 3 0.0 1 14 {} {0.317387981101 0.378490712405 0.213188806087} Si4 4 0.0 1 14 {} {0.375921188177 0.379784763599 0.622430596984} Si5 5 0.0 1 8 {} {0.129297870176 0.00816047229448 0.544368904522} O1 6 0.0 1 8 {} {0.378482937157 0.251968698198 0.228283508062} O2 7 0.0 1 8 {} {0.383983859695 0.24124240797 0.645169876886} O3 8 0.0 1 8 {} {0.126621195178 0.258040242054 0.54392699565} O4 9 0.0 1 8 {} {0.383899405951 0.502870200728 0.228272921735} O5 10 0.0 1 8 {} {0.385807874371 0.517966907404 0.644834343855} O6 11 0.0 1 8 {} {0.50219070624 0.378748785829 0.596825346512} O7 12 0.0 1 8 {} {0.180541726615 0.39184418126 0.230751921377} O8 13 0.0 1 8 {} {0.245962386189 0.380145221923 0.598700891773} O9 14 0.0 1 8 {} {0.25699892181 0.126244753909 0.282374293558} O10 15 0.0 1 8 {} {0.00882675950729 0.126492583277 0.280254736928} O11 16 0.0 1 14 {} {0.131002965416 0.127493885768 0.308335787624} Si6 17 0.0 1 14 {} {0.37734721118 0.131228650069 0.465506165499} Si7 18 0.0 1 14 {} {0.127691177615 0.379240558517 0.359813880447} Si8 19 0.0 1 14 {} {0.377166918651 0.380616647254 0.412609272767} Si9 20 0.0 1 8 {} {0.128985913107 0.00381217262316 0.335009736736} O12 21 0.0 1 8 {} {0.378233155449 0.255631246484 0.438903083298} O13 22 0.0 1 8 {} {0.128349315206 0.253424835989 0.33379108872} O14 23 0.0 1 8 {} {0.373842872693 0.505760788496 0.438793697432} O15 24 0.0 1 8 {} {0.502761756639 0.38186839118 0.386670002174} O16 25 0.0 1 8 {} {0.252849729576 0.378970836892 0.385975895123} O17 26 0.0 1 8 {} {0.251572792553 0.133036774083 0.491415980089} O18 27 0.0 1 8 {} {0.00138624836979 0.130900224345 0.491817363244} O19 28 0.0 1 14 {} {0.127233140976 0.632890767488 0.517876172914} Si10 29 0.0 1 14 {} {0.379522251211 0.628589113404 0.255254162001} Si11 30 0.0 1 14 {} {0.124570266365 0.883250414664 0.570628149241} Si12 31 0.0 1 14 {} {0.312842972004 0.877665709207 0.214296866054} Si13 32 0.0 1 14 {} {0.377028665292 0.87934790754 0.622176352905} Si14 33 0.0 1 8 {} {0.131039671651 0.508423280851 0.544463092619} O20 34 0.0 1 8 {} {0.379178845967 0.753019124548 0.228070412138} O21 35 0.0 1 8 {} {0.385943059913 0.741234909947 0.644600789678} O22 36 0.0 1 8 {} {0.124371856803 0.758035367421 0.544323989497} O23 37 0.0 1 8 {} {0.383116667254 0.00236177838435 0.228255648593} O24 38 0.0 1 8 {} {0.385440989334 0.0176866549581 0.645073117325} O25 39 0.0 1 8 {} {0.503602451476 0.879659838087 0.596756409176} O26 40 0.0 1 8 {} {0.179866562726 0.86906402728 0.235157007878} O27 41 0.0 1 8 {} {0.247890055357 0.880380816598 0.598029410658} O28 42 0.0 1 8 {} {0.2569101252 0.627098045676 0.282465902767} O29 43 0.0 1 8 {} {0.00514921427034 0.631001748339 0.280675116557} O30 44 0.0 1 14 {} {0.129399582442 0.629104575597 0.30735256874} Si15 45 0.0 1 14 {} {0.3778792724 0.629673436418 0.465635886211} Si16 46 0.0 1 14 {} {0.129842323946 0.877524566628 0.360747793488} Si17 47 0.0 1 14 {} {0.379925741258 0.880290647381 0.413403632943} Si18 48 0.0 1 8 {} {0.126408850473 0.504147447134 0.333714926447} O31 49 0.0 1 8 {} {0.382745762125 0.755719820502 0.439982165805} O32 50 0.0 1 8 {} {0.129340130232 0.753022106707 0.334330971219} O33 51 0.0 1 8 {} {0.377024021127 0.00552298359799 0.439612480028} O34 52 0.0 1 8 {} {0.505114372205 0.882641135414 0.387242832144} O35 53 0.0 1 8 {} {0.255200709893 0.877435021759 0.386915324877} O36 54 0.0 1 8 {} {0.252206472733 0.634375405511 0.491641846698} O37 55 0.0 1 8 {} {0.00202390572783 0.629919141611 0.491862186583} O38 56 0.0 1 14 {} {0.627416702205 0.129078976242 0.518066440821} Si19 57 0.0 1 14 {} {0.881098535619 0.131593739178 0.255691478552} Si20 58 0.0 1 14 {} {0.628757681249 0.377283378213 0.571691492658} Si21 59 0.0 1 14 {} {0.819006987216 0.380881137411 0.213345731105} Si22 60 0.0 1 14 {} {0.87798878369 0.391070558766 0.624172081059} Si23 61 0.0 1 8 {} {0.627443344763 0.00248499708856 0.543388482524} O39 62 0.0 1 8 {} {0.886536634007 0.25839837575 0.229720457851} O40 63 0.0 1 8 {} {-0.102082611224 0.299453381015 0.661998749699} O41 64 0.0 1 8 {} {0.629536090671 0.25297981286 0.544909860106} O42 65 0.0 1 8 {} {0.878173224727 0.509718178788 0.227389144754} O43 66 0.0 1 8 {} {0.876827958519 0.527282941729 0.645072150974} O44 67 0.0 1 8 {} {-0.00356970106066 0.385755782967 0.594520232968} O45 68 0.0 1 8 {} {0.682370182235 0.366595464698 0.230811642729} O46 69 0.0 1 8 {} {0.751155387414 0.372652843355 0.599592461234} O47 70 0.0 1 8 {} {0.757889541256 0.130852567384 0.282657176391} O48 71 0.0 1 8 {} {0.507819074089 0.128085480346 0.280118678334} O49 72 0.0 1 14 {} {0.630421524252 0.132061829826 0.307879957672} Si24 73 0.0 1 14 {} {0.876824544201 0.130735332977 0.465196161056} Si25 74 0.0 1 14 {} {0.627497908071 0.382259516873 0.360187531941} Si26 75 0.0 1 14 {} {0.877904054016 0.380521111175 0.412515877188} Si27 76 0.0 1 8 {} {0.628997465318 0.0083701248545 0.334779781878} O50 77 0.0 1 8 {} {0.877045899236 0.256351343103 0.43927824511} O51 78 0.0 1 8 {} {0.626585022966 0.257605544652 0.33357519599} O52 79 0.0 1 8 {} {0.87919584058 0.506376568501 0.438329900584} O53 80 0.0 1 8 {} {0.00258138692009 0.378092107761 0.386073505174} O54 81 0.0 1 8 {} {0.752801529533 0.380577925377 0.386303935816} O55 82 0.0 1 8 {} {0.751376315521 0.129442867632 0.491117618651} O56 83 0.0 1 8 {} {0.501478347772 0.13143364876 0.492221591083} O57 84 0.0 1 14 {} {0.627675620262 0.625941598583 0.518199495562} Si28 85 0.0 1 14 {} {0.879115528636 0.632818184518 0.255444495452} Si29 86 0.0 1 14 {} {0.626772735841 0.877220106687 0.569648758697} Si30 87 0.0 1 14 {} {0.811830435124 0.882257172727 0.214616925651} Si31 88 0.0 1 14 {} {0.875119563791 0.877371495328 0.623029769431} Si32 89 0.0 1 8 {} {0.632920304722 0.502228870317 0.545230969879} O58 90 0.0 1 8 {} {0.878924697562 0.758758175926 0.229056261445} O59 91 0.0 1 8 {} {0.879890245476 0.764077005795 0.654113749581} O60 92 0.0 1 8 {} {0.624311537987 0.752751716826 0.543201835122} O61 93 0.0 1 8 {} {0.881250326162 0.00847142264967 0.227363586528} O62 94 0.0 1 8 {} {0.866498567593 -0.00138904585315 0.651878084323} O63 95 0.0 1 8 {} {-0.000188605417254 0.887797590361 0.596762493459} O64 96 0.0 1 8 {} {0.679332112284 0.874490617787 0.235897609668} O65 97 0.0 1 8 {} {0.752724229778 0.874158008609 0.59507715555} O66 98 0.0 1 8 {} {0.755973748339 0.630397100663 0.282634997781} O67 99 0.0 1 8 {} {0.506455929344 0.629303270199 0.280203566793} O68 100 0.0 1 14 {} {0.629062770332 0.632398537728 0.307791125796} Si33 101 0.0 1 14 {} {0.877210297441 0.630032898417 0.465368293707} Si34 102 0.0 1 14 {} {0.629080623575 0.881971636527 0.360319097042} Si35 103 0.0 1 14 {} {0.879016525108 0.880140301581 0.412911004586} Si36 104 0.0 1 8 {} {0.627220943911 0.508198713794 0.334585664816} O69 105 0.0 1 8 {} {0.876594728388 0.7564412322 0.439924782361} O70 106 0.0 1 8 {} {0.626013929559 0.757414096615 0.333862443551} O71 107 0.0 1 8 {} {0.878658263678 0.00632765700303 0.438568532577} O72 108 0.0 1 8 {} {0.005174839575 0.877591408628 0.387289844411} O73 109 0.0 1 8 {} {0.755398231378 0.879861960231 0.385862666953} O74 110 0.0 1 8 {} {0.752120947772 0.627230863403 0.491496985231} O75 111 0.0 1 8 {} {0.502016712842 0.622070569398 0.492237948456} O76 112 0.0 1 1 {} {0.12105594083 0.331487877168 0.224379720341} H1 113 0.0 1 1 {} {0.116212962847 0.921443631745 0.225901228572} H2 114 0.0 1 1 {} {0.622333948313 0.426138842793 0.224162622873} H3 115 0.0 1 1 {} {0.616440652531 0.929336122342 0.227750669463} H4 116 0.0 1 8 {} {0.327894709506 0.368998090784 0.162676061716} O77 117 0.0 1 1 {} {0.311551489718 0.441457690507 0.14725648071} H5 118 0.0 1 8 {} {0.307431671582 0.879500040568 0.163599247428} O78 119 0.0 1 1 {} {0.342799313284 0.947995056989 0.149985641227} H6 120 0.0 1 8 {} {0.829767199798 0.374991949154 0.162760667761} O79 121 0.0 1 1 {} {0.846609784273 0.449931850436 0.148931948776} H7 122 0.0 1 8 {} {0.80751316814 0.879920088568 0.163897556588} O80 123 0.0 1 1 {} {0.83123896067 0.95254673479 0.149825999905} H8 124 0.0 1 1 {} {0.266498259757 0.128948807437 0.613123525038} H9 125 0.0 1 1 {} {0.271851735098 0.629953752251 0.676701969379} H10 126 0.0 1 1 {} {0.25228349866 0.629452311124 0.620911191901} H11 127 0.0 1 1 {} {0.254579813619 0.128702140697 0.669072533461} H12 128 0.0 1 1 {} {0.686789560904 0.0473026032566 0.655363088374} H13 129 0.0 1 1 {} {0.865993430454 0.522131171051 0.674819851119} H14 130 0.0 1 1 {} {0.877870186817 0.680701397752 0.644062830202} H15 131 0.0 1 1 {} {0.738349664936 -0.056892895316 0.694177677859} H16 132 0.0 1 6 {} {0.316520105805 0.62959665328 0.646563937438} C1 133 0.0 1 6 {} {0.315459522394 0.129305844947 0.642525437963} C2 134 0.0 1 6 {} {0.762166515052 0.0217851554223 0.675334953053} C3 135 0.0 1 8 {} {0.782601865967 0.122184267915 0.701069124408} O81 136 0.0 1 1 {} {-0.155250403013 0.235663248315 0.672475954286} H17 137 0.0 1 1 {} {0.843767540429 0.100699084506 0.721205868859} H18 138 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 71 1 0 0 8 2 0 0 13 2 0 0 33 2 0 0 67 2 0 0 6 3 0 0 9 3 0 0 12 3 0 0 116 3 0 0 7 4 0 0 10 4 0 0 11 4 0 0 13 4 0 0 30 5 0 0 133 7 0 0 29 9 0 0 132 10 0 0 58 11 0 0 112 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 83 17 0 0 22 18 0 0 25 18 0 0 48 18 0 0 80 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 74 24 0 0 73 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 99 29 0 0 36 30 0 0 41 30 0 0 95 30 0 0 34 31 0 0 37 31 0 0 40 31 0 0 118 31 0 0 35 32 0 0 38 32 0 0 39 32 0 0 41 32 0 0 132 35 0 0 133 38 0 0 86 39 0 0 113 40 0 0 44 42 0 0 44 43 0 0 85 43 0 0 48 44 0 0 50 44 0 0 49 45 0 0 54 45 0 0 111 45 0 0 50 46 0 0 53 46 0 0 108 46 0 0 49 47 0 0 51 47 0 0 52 47 0 0 53 47 0 0 102 52 0 0 101 55 0 0 61 56 0 0 64 56 0 0 82 56 0 0 83 56 0 0 62 57 0 0 70 57 0 0 93 57 0 0 64 58 0 0 69 58 0 0 89 58 0 0 62 59 0 0 65 59 0 0 68 59 0 0 120 59 0 0 63 60 0 0 66 60 0 0 67 60 0 0 69 60 0 0 86 61 0 0 136 63 0 0 85 65 0 0 129 66 0 0 114 68 0 0 72 70 0 0 72 71 0 0 76 72 0 0 78 72 0 0 77 73 0 0 82 73 0 0 107 73 0 0 78 74 0 0 81 74 0 0 104 74 0 0 77 75 0 0 79 75 0 0 80 75 0 0 81 75 0 0 102 76 0 0 101 79 0 0 89 84 0 0 92 84 0 0 110 84 0 0 111 84 0 0 90 85 0 0 98 85 0 0 92 86 0 0 97 86 0 0 90 87 0 0 93 87 0 0 96 87 0 0 122 87 0 0 91 88 0 0 94 88 0 0 95 88 0 0 97 88 0 0 130 91 0 0 134 94 0 0 115 96 0 0 100 98 0 0 100 99 0 0 104 100 0 0 106 100 0 0 105 101 0 0 110 101 0 0 106 102 0 0 109 102 0 0 105 103 0 0 107 103 0 0 108 103 0 0 109 103 0 0 117 116 0 0 119 118 0 0 121 120 0 0 123 122 0 0 133 124 0 0 132 125 0 0 132 126 0 0 133 127 0 0 134 128 0 0 134 131 0 0 135 134 0 0 137 135 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 71 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 67 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 15 116 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 21 133 7 {0 0 0} 0 22 29 9 {0 0 0} 0 23 132 10 {0 0 0} 0 24 58 11 {0 0 0} 0 25 112 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 83 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 80 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 74 24 {0 0 0} 0 46 73 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 99 29 {0 0 0} 0 54 36 30 {0 0 0} 0 55 41 30 {0 0 0} 0 56 95 30 {1 0 0} 0 57 34 31 {0 0 0} 0 58 31 37 {0 1 0} 0 59 40 31 {0 0 0} 0 60 118 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 65 132 35 {0 0 0} 0 66 133 38 {0 0 0} 0 67 86 39 {0 0 0} 0 68 113 40 {0 0 0} 0 69 44 42 {0 0 0} 0 70 44 43 {0 0 0} 0 71 85 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 76 111 45 {0 0 0} 0 77 50 46 {0 0 0} 0 78 53 46 {0 0 0} 0 79 108 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 84 102 52 {0 0 0} 0 85 101 55 {1 0 0} 0 86 61 56 {0 0 0} 0 87 64 56 {0 0 0} 0 88 82 56 {0 0 0} 0 89 83 56 {0 0 0} 0 90 62 57 {0 0 0} 0 91 70 57 {0 0 0} 0 92 93 57 {0 0 0} 0 93 64 58 {0 0 0} 0 94 69 58 {0 0 0} 0 95 89 58 {0 0 0} 0 96 62 59 {0 0 0} 0 97 65 59 {0 0 0} 0 98 68 59 {0 0 0} 0 99 120 59 {0 0 0} 0 100 63 60 {0 0 0} 0 101 66 60 {0 0 0} 0 102 67 60 {0 0 0} 0 103 69 60 {0 0 0} 0 104 86 61 {0 1 0} 0 105 136 63 {0 0 0} 0 106 85 65 {0 0 0} 0 107 129 66 {0 0 0} 0 108 114 68 {0 0 0} 0 109 72 70 {0 0 0} 0 110 72 71 {0 0 0} 0 111 76 72 {0 0 0} 0 112 78 72 {0 0 0} 0 113 77 73 {0 0 0} 0 114 82 73 {0 0 0} 0 115 107 73 {0 0 0} 0 116 78 74 {0 0 0} 0 117 81 74 {0 0 0} 0 118 104 74 {0 0 0} 0 119 77 75 {0 0 0} 0 120 79 75 {0 0 0} 0 121 75 80 {1 0 0} 0 122 81 75 {0 0 0} 0 123 102 76 {0 1 0} 0 124 101 79 {0 0 0} 0 125 89 84 {0 0 0} 0 126 92 84 {0 0 0} 0 127 110 84 {0 0 0} 0 128 111 84 {0 0 0} 0 129 90 85 {0 0 0} 0 130 98 85 {0 0 0} 0 131 92 86 {0 0 0} 0 132 97 86 {0 0 0} 0 133 90 87 {0 0 0} 0 134 87 93 {0 1 0} 0 135 96 87 {0 0 0} 0 136 122 87 {0 0 0} 0 137 91 88 {0 0 0} 0 138 94 88 {0 0 0} 0 139 95 88 {0 0 0} 0 140 97 88 {0 0 0} 0 141 130 91 {0 0 0} 0 142 94 134 {0 1 0} 0 143 115 96 {0 0 0} 0 144 100 98 {0 0 0} 0 145 100 99 {0 0 0} 0 146 104 100 {0 0 0} 0 147 106 100 {0 0 0} 0 148 105 101 {0 0 0} 0 149 110 101 {0 0 0} 0 150 106 102 {0 0 0} 0 151 109 102 {0 0 0} 0 152 105 103 {0 0 0} 0 153 103 107 {0 1 0} 0 154 103 108 {1 0 0} 0 155 109 103 {0 0 0} 0 156 117 116 {0 0 0} 0 157 119 118 {0 0 0} 0 158 121 120 {0 0 0} 0 159 123 122 {0 0 0} 0 160 133 124 {0 0 0} 0 161 132 125 {0 0 0} 0 162 132 126 {0 0 0} 0 163 133 127 {0 0 0} 0 164 134 128 {0 0 0} 0 165 131 134 {0 1 0} 0 166 135 134 {0 0 0} 0 167 137 135 {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}