job.id 720 job.name {719-->718: HF near HO-B(O)2 on SiO2 surface --> H2O near F-B(O)2 on SiO2 surface (TSS)} job.description { } job.status finished job.submitted {2025-06-25 19:32:33} job.started {2025-06-25 19:32:34} job.finished {2025-06-27 16:09:37} job.queue 2 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 3 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 ::system1 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 {} initialimage9 {} 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 9 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 {719-->718: HF near HO-B(O)2 on SiO2 surface --> H2O near F-B(O)2 on SiO2 surface (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 {0.322 0.322 0.268} 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 200 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 4 nkxmult 1 nky 4 nkymult 1 nkz 4 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 0 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 14 Si 9 F 5 B 1 H}} 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 {0.322 0.322 0.268} 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 9 F 5 B 1 H}} 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) (0 0 1) surface_2x2x1 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Freeze int 0 Name string {{}} Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 14 {} {0.13004269 0.12683662 0.38566652} 7 Si1 1 0.0 1 14 {} {0.37571184 0.12073517 0.30680226} 7 Si2 2 0.0 1 14 {} {0.305645913034 0.0862129687286 0.608657513868} 0 Si3 3 0.0 1 14 {} {0.1024219 0.39428009 0.14932701} 7 Si4 4 0.0 1 14 {} {0.09541774 0.37873419 0.46221791} 7 Si5 5 0.0 1 14 {} {0.35346116 0.36762209 0.2282802} 7 Si6 6 0.0 1 14 {} {0.348893808199 0.345464708508 0.536818638264} 0 Si7 7 0.0 1 8 {} {0.07346452 0.01399343 0.10300415} 7 O1 8 0.0 1 8 {} {0.08337909 0.02751215 0.43814045} 7 O2 9 0.0 1 8 {} {0.30335071 0.23953339 0.26806649} 7 O3 10 0.0 1 8 {} {0.299360440813 0.186326826235 0.552471679136} 0 O4 11 0.0 1 8 {} {0.15629441 0.26745267 0.10725334} 7 O5 12 0.0 1 8 {} {0.15806415 0.27534628 0.41464149} 7 O6 13 0.0 1 8 {} {0.42005073 0.4883528 0.26754391} 7 O7 14 0.0 1 8 {} {0.364898554538 0.436930826229 0.595239247711} 0 O8 15 0.0 1 8 {} {0.46706248 0.30769951 0.18374382} 7 O9 16 0.0 1 8 {} {0.4503217 0.37371012 0.48031311} 7 O10 17 0.0 1 8 {} {0.22459574 0.43428344 0.19405882} 7 O11 18 0.0 1 8 {} {0.201297690919 0.405532661903 0.513348510361} 0 O12 19 0.0 1 8 {} {0.26922028 0.06903388 0.35595224} 7 O13 20 0.0 1 8 {} {0.155584316863 0.0660428209332 0.638320997703} 0 O14 21 0.0 1 8 {} {0.01589383 0.14347484 0.3357843} 7 O15 22 0.0 1 8 {} {0.900439185681 0.227065530887 0.65804326376} 0 O16 23 0.0 1 14 {} {0.130848 0.62796108 0.38162465} 7 Si8 24 0.0 1 14 {} {0.38160468 0.62103107 0.30631277} 7 Si9 25 0.0 1 14 {} {0.323917998728 0.592014228372 0.614405114459} 0 Si10 26 0.0 1 14 {} {0.11550856 0.89279477 0.14623402} 7 Si11 27 0.0 1 14 {} {0.09027985 0.8727663 0.46321465} 7 Si12 28 0.0 1 14 {} {0.36161259 0.86852582 0.22814554} 7 Si13 29 0.0 1 14 {} {0.346992760629 0.837836828168 0.538217279881} 0 Si14 30 0.0 1 8 {} {0.0526689 0.51911201 0.10936736} 7 O17 31 0.0 1 8 {} {0.07278031 0.52586796 0.43092495} 7 O18 32 0.0 1 8 {} {0.31020359 0.74093258 0.26789003} 7 O19 33 0.0 1 8 {} {0.379267065848 0.685137499384 0.560862627141} 0 O20 34 0.0 1 8 {} {0.16768258 0.76139398 0.10631188} 7 O21 35 0.0 1 8 {} {0.14592557 0.77706627 0.41178302} 7 O22 36 0.0 1 8 {} {0.42363512 0.99102411 0.26795759} 7 O23 37 0.0 1 8 {} {0.379099063199 0.942705308579 0.590880446266} 0 O24 38 0.0 1 8 {} {0.4784802 0.80817939 0.18525142} 7 O25 39 0.0 1 8 {} {0.44172141 0.86901782 0.48329582} 7 O26 40 0.0 1 8 {} {0.2354014 0.93375915 0.19182948} 7 O27 41 0.0 1 8 {} {0.188345231349 0.864294949495 0.519378372088} 0 O28 42 0.0 1 8 {} {0.27896411 0.57614662 0.35807972} 7 O29 43 0.0 1 8 {} {0.03061046 0.64108441 0.32664364} 7 O30 44 0.0 1 8 {} {0.926142553424 0.535109366052 0.678753231964} 0 O31 45 0.0 1 14 {} {0.62678798 0.16997203 0.38638045} 7 Si15 46 0.0 1 14 {} {0.87145882 0.09568495 0.30785189} 7 Si16 47 0.0 1 14 {} {0.819074420369 0.117635546608 0.616127829} 0 Si17 48 0.0 1 14 {} {0.59865848 0.3657824 0.14818907} 7 Si18 49 0.0 1 14 {} {0.60201154 0.42146182 0.46063627} 7 Si19 50 0.0 1 14 {} {0.84889419 0.34433038 0.2291379} 7 Si20 51 0.0 1 14 {} {0.841023456186 0.350752555604 0.535877003454} 0 Si21 52 0.0 1 8 {} {0.55985367 0.98659211 0.10417284} 7 O32 53 0.0 1 8 {} {0.57743099 0.07903933 0.44115938} 7 O33 54 0.0 1 8 {} {0.81931904 0.19369528 0.25614838} 7 O34 55 0.0 1 8 {} {0.789191980719 0.197849657905 0.55578943831} 0 O35 56 0.0 1 8 {} {0.65238064 0.23560504 0.10793596} 7 O36 57 0.0 1 8 {} {0.66069784 0.32347211 0.40987064} 7 O37 58 0.0 1 8 {} {0.88096586 0.44366926 0.28321766} 7 O38 59 0.0 1 8 {} {0.927636051763 0.424808911101 0.58549908699} 0 O39 60 0.0 1 8 {} {0.97700497 0.32810289 0.18555444} 7 O40 61 0.0 1 8 {} {0.94834439 0.32527632 0.48678481} 7 O41 62 0.0 1 8 {} {0.71815393 0.40409256 0.19420854} 7 O42 63 0.0 1 8 {} {0.708082212431 0.432737843596 0.514310523773} 0 O43 64 0.0 1 8 {} {0.76069086 0.09628474 0.35948827} 7 O44 65 0.0 1 8 {} {0.671501230215 0.0927942119973 0.648961053583} 0 O45 66 0.0 1 8 {} {0.51014684 0.18474002 0.33758201} 7 O46 67 0.0 1 8 {} {0.398583196157 0.14976471817 0.661308380647} 0 O47 68 0.0 1 14 {} {0.63416668 0.67559786 0.38479645} 7 Si22 69 0.0 1 14 {} {0.87785627 0.60140173 0.30472595} 7 Si23 70 0.0 1 14 {} {0.811460077058 0.644054983721 0.649764213771} 0 Si24 71 0.0 1 14 {} {0.60596507 0.86630801 0.14725146} 7 Si25 72 0.0 1 14 {} {0.59203173 0.92165403 0.46287674} 7 Si26 73 0.0 1 14 {} {0.85899178 0.847082 0.22608629} 7 Si27 74 0.0 1 14 {} {0.842336347988 0.85109794707 0.544489750815} 0 Si28 75 0.0 1 8 {} {0.55608608 0.48778516 0.10538013} 7 O48 76 0.0 1 8 {} {0.5897549 0.57780977 0.43772928} 7 O49 77 0.0 1 8 {} {0.82804375 0.69447392 0.25108943} 7 O50 78 0.0 1 8 {} {0.831408653737 0.712480822521 0.585019960828} 0 O51 79 0.0 1 8 {} {0.65649653 0.73465272 0.10717211} 7 O52 80 0.0 1 8 {} {0.65032956 0.8295077 0.41059182} 7 O53 81 0.0 1 8 {} {0.89145424 0.943397 0.28123409} 7 O54 82 0.0 1 8 {} {0.891107872208 0.973339544437 0.593388228483} 0 O55 83 0.0 1 8 {} {0.98699272 0.83340502 0.18252706} 7 O56 84 0.0 1 8 {} {0.93854038 0.82738445 0.48566859} 7 O57 85 0.0 1 8 {} {0.72866083 0.90832185 0.19129422} 7 O58 86 0.0 1 8 {} {0.69523906249 0.904868511547 0.51891264461} 0 O59 87 0.0 1 8 {} {0.77810657 0.62080984 0.35943792} 7 O60 88 0.0 1 8 {} {0.674538407967 0.544709688065 0.649053371385} 0 O61 89 0.0 1 8 {} {0.52207217 0.68023045 0.33387737} 7 O62 90 0.0 1 8 {} {0.405990957205 0.612032345168 0.675201828791} 0 O63 91 0.0 1 1 {} {0.10504279 0.11085008 0.10711263} 7 H1 92 0.0 1 1 {} {0.20161583 0.29660556 0.07239204} 7 H2 93 0.0 1 1 {} {0.09783099 0.61088924 0.10940759} 7 H3 94 0.0 1 1 {} {0.21192978 0.78691571 0.07071069} 7 H4 95 0.0 1 1 {} {0.59424752 0.08272086 0.10788994} 7 H5 96 0.0 1 1 {} {0.69099098 0.26285387 0.07143291} 7 H6 97 0.0 1 1 {} {0.59451783 0.58242316 0.10816195} 7 H7 98 0.0 1 1 {} {0.69647969 0.76058793 0.07075622} 7 H8 99 0.0 1 14 {} {0.969701854221 0.384235056134 0.650800668141} 0 Si29 100 0.0 1 14 {} {0.549085340836 0.212210322441 0.64673310313} 0 Si30 101 0.0 1 8 {} {0.580483516634 0.337820258415 0.689849062439} 0 O64 102 0.0 1 5 {} {0.622690665365 0.472673255094 0.694692987407} 0 B 103 0.0 1 8 {} {0.541036868776 0.256717656453 0.578706312789} 0 O65 104 0.0 1 1 {} {0.617410232767 0.220074892023 0.555764880739} 0 H9 105 0.0 1 9 {} {0.812110298139 0.587179726736 0.829760336078} 0 F 106 0.0 1 1 {} {0.0853895348382 0.00945456043052 0.619923537202} 0 H10 107 0.0 1 8 {} {0.806837419389 0.766975161515 0.69718707669} 0 O66 108 0.0 1 1 {} {0.748824192266 0.846018168303 0.68962827751} 0 H11 109 0.0 1 8 {} {0.125929618577 0.363324022815 0.673237353013} 0 O67 110 0.0 1 1 {} {0.153445497935 0.266895190677 0.675465822007} 0 H12 111 0.0 1 8 {} {0.164146696747 0.64032422493 0.621824255533} 0 O68 112 0.0 1 1 {} {0.116225643482 0.613521874423 0.656618795716} 0 H13 113 0.0 1 1 {} {0.375729148744 0.685579693102 0.700049228206} 0 H14 114 0.0 1 8 {} {0.628763859819 0.525373831702 0.749836190826} 0 O69 115 0.0 1 1 {} {0.758493383526 0.582821352029 0.79552384754} 0 H15 116 0.0 1 1 {} {0.586693331987 0.461693934746 0.776712274361} 0 H16 117 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} {9.74432 9.74432 23.42768 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.74432 0 0} {0 9.74432 0} {0 0 23.42768}} {{0.102623887557 0 0} {0 0.102623887557 0} {0 0 0.0426845509244}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 76 68 0 0 49 16 0 0 16 6 0 0 57 45 0 0 84 74 0 0 71 52 0 0 61 4 0 0 106 20 0 0 35 27 0 0 102 88 0 0 60 50 0 0 81 46 0 0 95 52 0 0 39 29 0 0 13 5 0 0 21 0 0 0 46 21 0 0 43 23 0 0 59 51 0 0 103 100 0 0 26 7 0 0 17 5 0 0 37 29 0 0 66 45 0 0 32 28 0 0 70 44 0 0 77 73 0 0 80 72 0 0 48 15 0 0 58 50 0 0 12 0 0 0 17 3 0 0 40 26 0 0 85 71 0 0 55 47 0 0 40 28 0 0 27 8 0 0 90 25 0 0 31 23 0 0 19 0 0 0 14 6 0 0 42 23 0 0 82 74 0 0 37 2 0 0 93 30 0 0 63 51 0 0 79 71 0 0 8 0 0 0 57 49 0 0 109 99 0 0 76 49 0 0 25 14 0 0 33 25 0 0 65 47 0 0 78 70 0 0 89 24 0 0 67 2 0 0 75 48 0 0 31 4 0 0 96 56 0 0 101 100 0 0 87 69 0 0 84 27 0 0 10 2 0 0 94 34 0 0 69 58 0 0 77 69 0 0 10 6 0 0 53 45 0 0 36 28 0 0 115 105 0 0 87 68 0 0 35 23 0 0 61 51 0 0 82 47 0 0 80 68 0 0 112 111 0 0 18 6 0 0 89 68 0 0 33 29 0 0 78 74 0 0 81 73 0 0 69 43 0 0 102 101 0 0 18 4 0 0 41 27 0 0 54 50 0 0 86 72 0 0 56 48 0 0 41 29 0 0 104 103 0 0 9 1 0 0 32 24 0 0 92 11 0 0 113 90 0 0 9 5 0 0 72 53 0 0 108 107 0 0 91 7 0 0 34 26 0 0 19 1 0 0 42 24 0 0 64 46 0 0 11 3 0 0 30 3 0 0 107 70 0 0 85 73 0 0 47 22 0 0 60 3 0 0 54 46 0 0 97 75 0 0 66 1 0 0 88 70 0 0 99 59 0 0 114 102 0 0 83 26 0 0 24 13 0 0 99 44 0 0 64 45 0 0 98 79 0 0 55 51 0 0 71 38 0 0 15 5 0 0 100 67 0 0 100 65 0 0 111 25 0 0 62 48 0 0 12 4 0 0 86 74 0 0 20 2 0 0 62 50 0 0 38 28 0 0 116 114 0 0 83 73 0 0 72 39 0 0 99 22 0 0 110 109 0 0 63 49 0 0 36 1 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 68 76 {0 0 0} 0 1 16 49 {0 0 0} 0 2 6 16 {0 0 0} 0 3 45 57 {0 0 0} 0 4 74 84 {0 0 0} 0 5 52 71 {0 0 0} 0 6 4 61 {-1 0 0} 0 7 20 106 {0 0 0} 0 8 35 27 {0 0 0} 0 9 102 88 {0 0 0} 0 10 50 60 {0 0 0} 0 11 81 46 {0 1 0} 0 12 52 95 {0 1 0} 0 13 39 29 {0 0 0} 0 14 13 5 {0 0 0} 0 15 0 21 {0 0 0} 0 16 21 46 {-1 0 0} 0 17 23 43 {0 0 0} 0 18 59 51 {0 0 0} 0 19 100 103 {0 0 0} 0 20 7 26 {0 -1 0} 0 21 17 5 {0 0 0} 0 22 29 37 {0 0 0} 0 23 66 45 {0 0 0} 0 24 28 32 {0 0 0} 0 25 44 70 {0 0 0} 0 26 73 77 {0 0 0} 0 27 80 72 {0 0 0} 0 28 48 15 {0 0 0} 0 29 50 58 {0 0 0} 0 30 12 0 {0 0 0} 0 31 3 17 {0 0 0} 0 32 26 40 {0 0 0} 0 33 71 85 {0 0 0} 0 34 55 47 {0 0 0} 0 35 40 28 {0 0 0} 0 36 8 27 {0 -1 0} 0 37 90 25 {0 0 0} 0 38 31 23 {0 0 0} 0 39 0 19 {0 0 0} 0 40 6 14 {0 0 0} 0 41 23 42 {0 0 0} 0 42 74 82 {0 0 0} 0 43 37 2 {0 1 0} 0 44 30 93 {0 0 0} 0 45 51 63 {0 0 0} 0 46 79 71 {0 0 0} 0 47 0 8 {0 0 0} 0 48 49 57 {0 0 0} 0 49 109 99 {-1 0 0} 0 50 49 76 {0 0 0} 0 51 25 14 {0 0 0} 0 52 25 33 {0 0 0} 0 53 47 65 {0 0 0} 0 54 70 78 {0 0 0} 0 55 89 24 {0 0 0} 0 56 2 67 {0 0 0} 0 57 75 48 {0 0 0} 0 58 31 4 {0 0 0} 0 59 96 56 {0 0 0} 0 60 100 101 {0 0 0} 0 61 87 69 {0 0 0} 0 62 84 27 {1 0 0} 0 63 2 10 {0 0 0} 0 64 34 94 {0 0 0} 0 65 69 58 {0 0 0} 0 66 69 77 {0 0 0} 0 67 10 6 {0 0 0} 0 68 45 53 {0 0 0} 0 69 36 28 {0 0 0} 0 70 105 115 {0 0 0} 0 71 87 68 {0 0 0} 0 72 35 23 {0 0 0} 0 73 51 61 {0 0 0} 0 74 82 47 {0 1 0} 0 75 80 68 {0 0 0} 0 76 111 112 {0 0 0} 0 77 18 6 {0 0 0} 0 78 68 89 {0 0 0} 0 79 29 33 {0 0 0} 0 80 74 78 {0 0 0} 0 81 81 73 {0 0 0} 0 82 43 69 {-1 0 0} 0 83 102 101 {0 0 0} 0 84 4 18 {0 0 0} 0 85 27 41 {0 0 0} 0 86 50 54 {0 0 0} 0 87 72 86 {0 0 0} 0 88 56 48 {0 0 0} 0 89 41 29 {0 0 0} 0 90 104 103 {0 0 0} 0 91 1 9 {0 0 0} 0 92 32 24 {0 0 0} 0 93 11 92 {0 0 0} 0 94 90 113 {0 0 0} 0 95 5 9 {0 0 0} 0 96 53 72 {0 -1 0} 0 97 108 107 {0 0 0} 0 98 7 91 {0 0 0} 0 99 26 34 {0 0 0} 0 100 1 19 {0 0 0} 0 101 24 42 {0 0 0} 0 102 64 46 {0 0 0} 0 103 3 11 {0 0 0} 0 104 3 30 {0 0 0} 0 105 107 70 {0 0 0} 0 106 85 73 {0 0 0} 0 107 47 22 {0 0 0} 0 108 60 3 {1 0 0} 0 109 46 54 {0 0 0} 0 110 97 75 {0 0 0} 0 111 66 1 {0 0 0} 0 112 88 70 {0 0 0} 0 113 59 99 {0 0 0} 0 114 114 102 {0 0 0} 0 115 26 83 {-1 0 0} 0 116 13 24 {0 0 0} 0 117 44 99 {0 0 0} 0 118 64 45 {0 0 0} 0 119 98 79 {0 0 0} 0 120 51 55 {0 0 0} 0 121 71 38 {0 0 0} 0 122 15 5 {0 0 0} 0 123 100 67 {0 0 0} 0 124 65 100 {0 0 0} 0 125 25 111 {0 0 0} 0 126 48 62 {0 0 0} 0 127 4 12 {0 0 0} 0 128 86 74 {0 0 0} 0 129 2 20 {0 0 0} 0 130 62 50 {0 0 0} 0 131 28 38 {0 0 0} 0 132 114 116 {0 0 0} 0 133 73 83 {0 0 0} 0 134 72 39 {0 0 0} 0 135 22 99 {0 0 0} 0 136 110 109 {0 0 0} 0 137 49 63 {0 0 0} 0 138 1 36 {0 -1 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) (0 0 1) surface_2x2x1 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Freeze int 0 Name string {{}} Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 14 {} {0.13004269 0.12683662 0.38566652} 7 Si1 1 0.0 1 14 {} {0.37571184 0.12073517 0.30680226} 7 Si2 2 0.0 1 14 {} {0.302525088586 0.0830288953377 0.608801433189} 0 Si3 3 0.0 1 14 {} {0.1024219 0.39428009 0.14932701} 7 Si4 4 0.0 1 14 {} {0.09541774 0.37873419 0.46221791} 7 Si5 5 0.0 1 14 {} {0.35346116 0.36762209 0.2282802} 7 Si6 6 0.0 1 14 {} {0.350898243334 0.343390310926 0.537729701893} 0 Si7 7 0.0 1 8 {} {0.07346452 0.01399343 0.10300415} 7 O1 8 0.0 1 8 {} {0.08337909 0.02751215 0.43814045} 7 O2 9 0.0 1 8 {} {0.30335071 0.23953339 0.26806649} 7 O3 10 0.0 1 8 {} {0.298023355302 0.184612469875 0.552778146901} 0 O4 11 0.0 1 8 {} {0.15629441 0.26745267 0.10725334} 7 O5 12 0.0 1 8 {} {0.15806415 0.27534628 0.41464149} 7 O6 13 0.0 1 8 {} {0.42005073 0.4883528 0.26754391} 7 O7 14 0.0 1 8 {} {0.359981273054 0.438002310072 0.596358738654} 0 O8 15 0.0 1 8 {} {0.46706248 0.30769951 0.18374382} 7 O9 16 0.0 1 8 {} {0.4503217 0.37371012 0.48031311} 7 O10 17 0.0 1 8 {} {0.22459574 0.43428344 0.19405882} 7 O11 18 0.0 1 8 {} {0.202813825757 0.403492766176 0.513223120336} 0 O12 19 0.0 1 8 {} {0.26922028 0.06903388 0.35595224} 7 O13 20 0.0 1 8 {} {0.151704436874 0.06079721546 0.637295324569} 0 O14 21 0.0 1 8 {} {0.01589383 0.14347484 0.3357843} 7 O15 22 0.0 1 8 {} {0.899779578918 0.226175486365 0.657451232847} 0 O16 23 0.0 1 14 {} {0.130848 0.62796108 0.38162465} 7 Si8 24 0.0 1 14 {} {0.38160468 0.62103107 0.30631277} 7 Si9 25 0.0 1 14 {} {0.314450206385 0.593738798701 0.610536131858} 0 Si10 26 0.0 1 14 {} {0.11550856 0.89279477 0.14623402} 7 Si11 27 0.0 1 14 {} {0.09027985 0.8727663 0.46321465} 7 Si12 28 0.0 1 14 {} {0.36161259 0.86852582 0.22814554} 7 Si13 29 0.0 1 14 {} {0.347061637215 0.837243138271 0.537754908797} 0 Si14 30 0.0 1 8 {} {0.0526689 0.51911201 0.10936736} 7 O17 31 0.0 1 8 {} {0.07278031 0.52586796 0.43092495} 7 O18 32 0.0 1 8 {} {0.31020359 0.74093258 0.26789003} 7 O19 33 0.0 1 8 {} {0.383169815548 0.683888211869 0.559214896074} 0 O20 34 0.0 1 8 {} {0.16768258 0.76139398 0.10631188} 7 O21 35 0.0 1 8 {} {0.14592557 0.77706627 0.41178302} 7 O22 36 0.0 1 8 {} {0.42363512 0.99102411 0.26795759} 7 O23 37 0.0 1 8 {} {0.377725810681 0.94013374768 0.590982715632} 0 O24 38 0.0 1 8 {} {0.4784802 0.80817939 0.18525142} 7 O25 39 0.0 1 8 {} {0.44172141 0.86901782 0.48329582} 7 O26 40 0.0 1 8 {} {0.2354014 0.93375915 0.19182948} 7 O27 41 0.0 1 8 {} {0.188524363134 0.863694176081 0.519152519732} 0 O28 42 0.0 1 8 {} {0.27896411 0.57614662 0.35807972} 7 O29 43 0.0 1 8 {} {0.03061046 0.64108441 0.32664364} 7 O30 44 0.0 1 8 {} {0.943808224096 0.551000715958 0.673115755434} 0 O31 45 0.0 1 14 {} {0.62678798 0.16997203 0.38638045} 7 Si15 46 0.0 1 14 {} {0.87145882 0.09568495 0.30785189} 7 Si16 47 0.0 1 14 {} {0.815715708854 0.118890781581 0.616000995408} 0 Si17 48 0.0 1 14 {} {0.59865848 0.3657824 0.14818907} 7 Si18 49 0.0 1 14 {} {0.60201154 0.42146182 0.46063627} 7 Si19 50 0.0 1 14 {} {0.84889419 0.34433038 0.2291379} 7 Si20 51 0.0 1 14 {} {0.840565661479 0.349996375746 0.536024180123} 0 Si21 52 0.0 1 8 {} {0.55985367 0.98659211 0.10417284} 7 O32 53 0.0 1 8 {} {0.57743099 0.07903933 0.44115938} 7 O33 54 0.0 1 8 {} {0.81931904 0.19369528 0.25614838} 7 O34 55 0.0 1 8 {} {0.784536110078 0.198140423487 0.555449798842} 0 O35 56 0.0 1 8 {} {0.65238064 0.23560504 0.10793596} 7 O36 57 0.0 1 8 {} {0.66069784 0.32347211 0.40987064} 7 O37 58 0.0 1 8 {} {0.88096586 0.44366926 0.28321766} 7 O38 59 0.0 1 8 {} {0.92925997238 0.421000738402 0.585632881588} 0 O39 60 0.0 1 8 {} {0.97700497 0.32810289 0.18555444} 7 O40 61 0.0 1 8 {} {0.94834439 0.32527632 0.48678481} 7 O41 62 0.0 1 8 {} {0.71815393 0.40409256 0.19420854} 7 O42 63 0.0 1 8 {} {0.708426725453 0.433283023363 0.51416090178} 0 O43 64 0.0 1 8 {} {0.76069086 0.09628474 0.35948827} 7 O44 65 0.0 1 8 {} {0.667971468037 0.0921555368973 0.648116598509} 0 O45 66 0.0 1 8 {} {0.51014684 0.18474002 0.33758201} 7 O46 67 0.0 1 8 {} {0.393982045674 0.144094017445 0.661831998014} 0 O47 68 0.0 1 14 {} {0.63416668 0.67559786 0.38479645} 7 Si22 69 0.0 1 14 {} {0.87785627 0.60140173 0.30472595} 7 Si23 70 0.0 1 14 {} {0.807930277142 0.636546784211 0.647281656214} 0 Si24 71 0.0 1 14 {} {0.60596507 0.86630801 0.14725146} 7 Si25 72 0.0 1 14 {} {0.59203173 0.92165403 0.46287674} 7 Si26 73 0.0 1 14 {} {0.85899178 0.847082 0.22608629} 7 Si27 74 0.0 1 14 {} {0.841441601935 0.852270498217 0.544198344761} 0 Si28 75 0.0 1 8 {} {0.55608608 0.48778516 0.10538013} 7 O48 76 0.0 1 8 {} {0.5897549 0.57780977 0.43772928} 7 O49 77 0.0 1 8 {} {0.82804375 0.69447392 0.25108943} 7 O50 78 0.0 1 8 {} {0.827404891299 0.71418889714 0.584667129366} 0 O51 79 0.0 1 8 {} {0.65649653 0.73465272 0.10717211} 7 O52 80 0.0 1 8 {} {0.65032956 0.8295077 0.41059182} 7 O53 81 0.0 1 8 {} {0.89145424 0.943397 0.28123409} 7 O54 82 0.0 1 8 {} {0.889096873844 0.973990059163 0.593456047063} 0 O55 83 0.0 1 8 {} {0.98699272 0.83340502 0.18252706} 7 O56 84 0.0 1 8 {} {0.93854038 0.82738445 0.48566859} 7 O57 85 0.0 1 8 {} {0.72866083 0.90832185 0.19129422} 7 O58 86 0.0 1 8 {} {0.694835335776 0.905963204041 0.518706507432} 0 O59 87 0.0 1 8 {} {0.77810657 0.62080984 0.35943792} 7 O60 88 0.0 1 8 {} {0.688544496486 0.519096428684 0.648603228721} 0 O61 89 0.0 1 8 {} {0.52207217 0.68023045 0.33387737} 7 O62 90 0.0 1 8 {} {0.379599785753 0.63404159408 0.674988107835} 0 O63 91 0.0 1 1 {} {0.10504279 0.11085008 0.10711263} 7 H1 92 0.0 1 1 {} {0.20161583 0.29660556 0.07239204} 7 H2 93 0.0 1 1 {} {0.09783099 0.61088924 0.10940759} 7 H3 94 0.0 1 1 {} {0.21192978 0.78691571 0.07071069} 7 H4 95 0.0 1 1 {} {0.59424752 0.08272086 0.10788994} 7 H5 96 0.0 1 1 {} {0.69099098 0.26285387 0.07143291} 7 H6 97 0.0 1 1 {} {0.59451783 0.58242316 0.10816195} 7 H7 98 0.0 1 1 {} {0.69647969 0.76058793 0.07075622} 7 H8 99 0.0 1 14 {} {0.966613316098 0.385961606117 0.652278772818} 0 Si29 100 0.0 1 14 {} {0.543847289361 0.21130659782 0.649100221013} 0 Si30 101 0.0 1 8 {} {0.566739435347 0.332418308587 0.6937047904} 0 O64 102 0.0 1 5 {} {0.654442268003 0.446733405154 0.701207834742} 0 B 103 0.0 1 8 {} {0.53522669583 0.260022766788 0.580582414724} 0 O65 104 0.0 1 1 {} {0.613181755182 0.225864060592 0.557794117035} 0 H9 105 0.0 1 9 {} {0.769606878959 0.413056666474 0.735249592535} 0 F 106 0.0 1 1 {} {0.0794918185873 0.0107873555463 0.616981751926} 0 H10 107 0.0 1 8 {} {0.772271525786 0.753185668158 0.69681797794} 0 O66 108 0.0 1 1 {} {0.742625173015 0.843809544095 0.6845666941} 0 H11 109 0.0 1 8 {} {0.122029610773 0.363665402857 0.675911459575} 0 O67 110 0.0 1 1 {} {0.149747241219 0.267388333404 0.678030116192} 0 H12 111 0.0 1 8 {} {0.156819668914 0.646190344703 0.612657140904} 0 O68 112 0.0 1 1 {} {0.0896977136194 0.6129151032 0.641073558527} 0 H13 113 0.0 1 1 {} {0.322078490577 0.702752488575 0.693371884624} 0 H14 114 0.0 1 8 {} {0.572225388378 0.553942808481 0.740240928835} 0 O69 115 0.0 1 1 {} {0.631834656502 0.635884583795 0.742803776972} 0 H15 116 0.0 1 1 {} {0.489613674282 0.583946350111 0.715540025447} 0 H16 117 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} {9.74432 9.74432 23.42768 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.74432 0 0} {0 9.74432 0} {0 0 23.42768}} {{0.102623887557 0 0} {0 0.102623887557 0} {0 0 0.0426845509244}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 76 68 0 0 49 16 0 0 16 6 0 0 57 45 0 0 84 74 0 0 71 52 0 0 61 4 0 0 106 20 0 0 35 27 0 0 102 88 0 0 60 50 0 0 81 46 0 0 95 52 0 0 39 29 0 0 13 5 0 0 21 0 0 0 46 21 0 0 43 23 0 0 59 51 0 0 103 100 0 0 26 7 0 0 17 5 0 0 37 29 0 0 66 45 0 0 32 28 0 0 70 44 0 0 77 73 0 0 105 102 0 0 80 72 0 0 48 15 0 0 58 50 0 0 12 0 0 0 17 3 0 0 40 26 0 0 85 71 0 0 55 47 0 0 40 28 0 0 27 8 0 0 90 25 0 0 31 23 0 0 19 0 0 0 14 6 0 0 42 23 0 0 82 74 0 0 37 2 0 0 93 30 0 0 63 51 0 0 79 71 0 0 8 0 0 0 57 49 0 0 109 99 0 0 76 49 0 0 25 14 0 0 33 25 0 0 65 47 0 0 78 70 0 0 89 24 0 0 67 2 0 0 75 48 0 0 31 4 0 0 96 56 0 0 101 100 0 0 87 69 0 0 84 27 0 0 10 2 0 0 94 34 0 0 69 58 0 0 77 69 0 0 10 6 0 0 53 45 0 0 36 28 0 0 87 68 0 0 35 23 0 0 61 51 0 0 82 47 0 0 80 68 0 0 112 111 0 0 18 6 0 0 89 68 0 0 33 29 0 0 78 74 0 0 81 73 0 0 69 43 0 0 102 101 0 0 18 4 0 0 41 27 0 0 54 50 0 0 86 72 0 0 56 48 0 0 41 29 0 0 104 103 0 0 9 1 0 0 32 24 0 0 92 11 0 0 113 90 0 0 9 5 0 0 72 53 0 0 108 107 0 0 91 7 0 0 34 26 0 0 19 1 0 0 42 24 0 0 115 114 0 0 64 46 0 0 11 3 0 0 30 3 0 0 107 70 0 0 85 73 0 0 47 22 0 0 60 3 0 0 54 46 0 0 97 75 0 0 66 1 0 0 88 70 0 0 99 59 0 0 114 102 0 0 83 26 0 0 24 13 0 0 99 44 0 0 64 45 0 0 98 79 0 0 55 51 0 0 71 38 0 0 15 5 0 0 100 67 0 0 100 65 0 0 111 25 0 0 62 48 0 0 12 4 0 0 86 74 0 0 20 2 0 0 62 50 0 0 38 28 0 0 116 114 0 0 83 73 0 0 72 39 0 0 99 22 0 0 110 109 0 0 63 49 0 0 36 1 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 68 76 {0 0 0} 0 1 16 49 {0 0 0} 0 2 6 16 {0 0 0} 0 3 45 57 {0 0 0} 0 4 74 84 {0 0 0} 0 5 52 71 {0 0 0} 0 6 4 61 {-1 0 0} 0 7 20 106 {0 0 0} 0 8 35 27 {0 0 0} 0 9 102 88 {0 0 0} 0 10 50 60 {0 0 0} 0 11 81 46 {0 1 0} 0 12 52 95 {0 1 0} 0 13 39 29 {0 0 0} 0 14 13 5 {0 0 0} 0 15 0 21 {0 0 0} 0 16 21 46 {-1 0 0} 0 17 23 43 {0 0 0} 0 18 59 51 {0 0 0} 0 19 100 103 {0 0 0} 0 20 7 26 {0 -1 0} 0 21 17 5 {0 0 0} 0 22 29 37 {0 0 0} 0 23 66 45 {0 0 0} 0 24 28 32 {0 0 0} 0 25 44 70 {0 0 0} 0 26 73 77 {0 0 0} 0 27 102 105 {0 0 0} 0 28 80 72 {0 0 0} 0 29 48 15 {0 0 0} 0 30 50 58 {0 0 0} 0 31 12 0 {0 0 0} 0 32 3 17 {0 0 0} 0 33 26 40 {0 0 0} 0 34 71 85 {0 0 0} 0 35 55 47 {0 0 0} 0 36 40 28 {0 0 0} 0 37 8 27 {0 -1 0} 0 38 90 25 {0 0 0} 0 39 31 23 {0 0 0} 0 40 0 19 {0 0 0} 0 41 6 14 {0 0 0} 0 42 23 42 {0 0 0} 0 43 74 82 {0 0 0} 0 44 37 2 {0 1 0} 0 45 30 93 {0 0 0} 0 46 51 63 {0 0 0} 0 47 79 71 {0 0 0} 0 48 0 8 {0 0 0} 0 49 49 57 {0 0 0} 0 50 109 99 {-1 0 0} 0 51 49 76 {0 0 0} 0 52 25 14 {0 0 0} 0 53 25 33 {0 0 0} 0 54 47 65 {0 0 0} 0 55 70 78 {0 0 0} 0 56 89 24 {0 0 0} 0 57 2 67 {0 0 0} 0 58 75 48 {0 0 0} 0 59 31 4 {0 0 0} 0 60 96 56 {0 0 0} 0 61 100 101 {0 0 0} 0 62 87 69 {0 0 0} 0 63 84 27 {1 0 0} 0 64 2 10 {0 0 0} 0 65 34 94 {0 0 0} 0 66 69 58 {0 0 0} 0 67 69 77 {0 0 0} 0 68 10 6 {0 0 0} 0 69 45 53 {0 0 0} 0 70 36 28 {0 0 0} 0 71 87 68 {0 0 0} 0 72 35 23 {0 0 0} 0 73 51 61 {0 0 0} 0 74 82 47 {0 1 0} 0 75 80 68 {0 0 0} 0 76 111 112 {0 0 0} 0 77 18 6 {0 0 0} 0 78 68 89 {0 0 0} 0 79 29 33 {0 0 0} 0 80 74 78 {0 0 0} 0 81 81 73 {0 0 0} 0 82 43 69 {-1 0 0} 0 83 102 101 {0 0 0} 0 84 4 18 {0 0 0} 0 85 27 41 {0 0 0} 0 86 50 54 {0 0 0} 0 87 72 86 {0 0 0} 0 88 56 48 {0 0 0} 0 89 41 29 {0 0 0} 0 90 104 103 {0 0 0} 0 91 1 9 {0 0 0} 0 92 32 24 {0 0 0} 0 93 11 92 {0 0 0} 0 94 90 113 {0 0 0} 0 95 5 9 {0 0 0} 0 96 53 72 {0 -1 0} 0 97 108 107 {0 0 0} 0 98 7 91 {0 0 0} 0 99 26 34 {0 0 0} 0 100 1 19 {0 0 0} 0 101 24 42 {0 0 0} 0 102 115 114 {0 0 0} 0 103 64 46 {0 0 0} 0 104 3 11 {0 0 0} 0 105 3 30 {0 0 0} 0 106 107 70 {0 0 0} 0 107 85 73 {0 0 0} 0 108 47 22 {0 0 0} 0 109 60 3 {1 0 0} 0 110 46 54 {0 0 0} 0 111 97 75 {0 0 0} 0 112 66 1 {0 0 0} 0 113 88 70 {0 0 0} 0 114 59 99 {0 0 0} 0 115 114 102 {0 0 0} 0 116 26 83 {-1 0 0} 0 117 13 24 {0 0 0} 0 118 44 99 {0 0 0} 0 119 64 45 {0 0 0} 0 120 98 79 {0 0 0} 0 121 51 55 {0 0 0} 0 122 71 38 {0 0 0} 0 123 15 5 {0 0 0} 0 124 100 67 {0 0 0} 0 125 65 100 {0 0 0} 0 126 25 111 {0 0 0} 0 127 48 62 {0 0 0} 0 128 4 12 {0 0 0} 0 129 86 74 {0 0 0} 0 130 2 20 {0 0 0} 0 131 62 50 {0 0 0} 0 132 28 38 {0 0 0} 0 133 114 116 {0 0 0} 0 134 73 83 {0 0 0} 0 135 72 39 {0 0 0} 0 136 22 99 {0 0 0} 0 137 110 109 {0 0 0} 0 138 49 63 {0 0 0} 0 139 1 36 {0 -1 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}