job.id 670 job.name {668-->669: HF near B(O)3 on SiO2 surface, then Hydrolysis HO-B(O)2 + F-Si on SiO2 surface (TSS)} job.description { } job.status finished job.submitted {2025-06-21 10:28:08} job.started {2025-06-21 10:28:09} job.finished {2025-06-22 11:54:27} job.queue 18 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 ::system32 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 {668-->669: HF near B(O)3 on SiO2 surface, then Hydrolysis HO-B(O)2 + F-Si 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 {} {0.301406977523 0.0887750233445 0.609394915783} 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 {} {0.346630122586 0.34234533793 0.535549638114} 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 {} {0.289610016448 0.187066390295 0.552685013097} 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 {} {0.364828982037 0.435175795189 0.593327342009} 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 {} {0.201747215566 0.408454581747 0.51266379103} 0 O12 19 0.0 1 8 {} {0.26922028 0.06903388 0.35595224} 7 O13 20 0.0 1 8 {} {0.153728975868 0.0653284663421 0.640238738129} 0 O29 21 0.0 1 8 {} {0.01589383 0.14347484 0.3357843} 7 O14 22 0.0 1 8 {} {0.900699043037 0.229726711365 0.658960768763} 0 O15 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 {} {0.341793383126 0.588411722658 0.618989898742} 0 Si30 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 {} {0.348458901932 0.839563693576 0.53937937242} 0 Si14 30 0.0 1 8 {} {0.0526689 0.51911201 0.10936736} 7 O16 31 0.0 1 8 {} {0.07278031 0.52586796 0.43092495} 7 O17 32 0.0 1 8 {} {0.31020359 0.74093258 0.26789003} 7 O18 33 0.0 1 8 {} {0.383561131606 0.690521749516 0.566466951374} 0 O19 34 0.0 1 8 {} {0.16768258 0.76139398 0.10631188} 7 O20 35 0.0 1 8 {} {0.14592557 0.77706627 0.41178302} 7 O21 36 0.0 1 8 {} {0.42363512 0.99102411 0.26795759} 7 O22 37 0.0 1 8 {} {0.378975032075 0.948099663868 0.590633356049} 0 O23 38 0.0 1 8 {} {0.4784802 0.80817939 0.18525142} 7 O24 39 0.0 1 8 {} {0.44172141 0.86901782 0.48329582} 7 O25 40 0.0 1 8 {} {0.2354014 0.93375915 0.19182948} 7 O26 41 0.0 1 8 {} {0.18926306651 0.859737709842 0.519468329483} 0 O27 42 0.0 1 8 {} {0.27896411 0.57614662 0.35807972} 7 O28 43 0.0 1 8 {} {0.03061046 0.64108441 0.32664364} 7 O30 44 0.0 1 8 {} {0.911155142581 0.535090587498 0.67960236093} 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 {} {0.817168401748 0.122269369872 0.617296129104} 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 {} {0.842505032704 0.353872815801 0.536251718786} 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 {} {0.787128534124 0.203062364917 0.557154636768} 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 {} {0.932038442829 0.426616169282 0.585488186677} 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 {} {0.708558859125 0.434418133061 0.514229732699} 0 O43 64 0.0 1 8 {} {0.76069086 0.09628474 0.35948827} 7 O44 65 0.0 1 8 {} {0.668934982384 0.10164909591 0.650389662841} 0 O45 66 0.0 1 8 {} {0.51014684 0.18474002 0.33758201} 7 O46 67 0.0 1 8 {} {0.395021594141 0.156653452304 0.661074648717} 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 {} {0.807878765476 0.647994799429 0.64759400644} 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 {} {0.844232142832 0.855539391389 0.544463751253} 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 {} {0.845041542333 0.717758790955 0.584780316509} 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 {} {0.888554749793 0.978775298986 0.593648655354} 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 {} {0.695507772681 0.905366179076 0.518982565254} 0 O59 87 0.0 1 8 {} {0.77810657 0.62080984 0.35943792} 7 O60 88 0.0 1 8 {} {0.669850013497 0.558572003288 0.634825970857} 0 O61 89 0.0 1 8 {} {0.52207217 0.68023045 0.33387737} 7 O62 90 0.0 1 8 {} {0.449135227754 0.575828171026 0.674324227922} 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 {} {0.964515305811 0.388256007079 0.652156702942} 0 Si29 100 0.0 1 14 {} {0.544962330709 0.217873076332 0.644754216613} 0 Si10 101 0.0 1 8 {} {0.576321211962 0.359503523025 0.679292211648} 0 O 102 0.0 1 5 {} {0.565895602834 0.496065689829 0.66331852643} 0 B 103 0.0 1 8 {} {0.534036957518 0.248125307067 0.575098752964} 0 O66 104 0.0 1 1 {} {0.615769456481 0.218994297399 0.553567648079} 0 H11 105 0.0 1 9 {} {0.444968003734 0.640105938464 0.78488686672} 0 F 106 0.0 1 1 {} {0.0827563992708 0.00942958322864 0.622081806155} 0 H13 107 0.0 1 8 {} {0.789630666005 0.765246528203 0.696653896599} 0 O68 108 0.0 1 1 {} {0.725402409164 0.840030709501 0.690685682625} 0 H14 109 0.0 1 8 {} {0.120349489774 0.373989536591 0.676538120351} 0 O69 110 0.0 1 1 {} {0.153174630775 0.279735299086 0.680555243036} 0 H15 111 0.0 1 8 {} {0.194920307511 0.643840071165 0.642200094344} 0 O70 112 0.0 1 1 {} {0.156937159666 0.597299923429 0.6754926749} 0 H18 113 0.0 1 1 {} {0.437420622538 0.620344783545 0.744942963666} 0 H16 114 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 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 9 5 0 0 72 53 0 0 108 107 0 0 91 7 0 0 113 105 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 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 83 73 0 0 72 39 0 0 99 22 0 0 110 109 0 0 63 49 0 0 36 1 0 0 102 90 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 87 68 {0 0 0} 0 71 35 23 {0 0 0} 0 72 51 61 {0 0 0} 0 73 82 47 {0 1 0} 0 74 80 68 {0 0 0} 0 75 111 112 {0 0 0} 0 76 18 6 {0 0 0} 0 77 68 89 {0 0 0} 0 78 29 33 {0 0 0} 0 79 74 78 {0 0 0} 0 80 81 73 {0 0 0} 0 81 43 69 {-1 0 0} 0 82 102 101 {0 0 0} 0 83 4 18 {0 0 0} 0 84 27 41 {0 0 0} 0 85 50 54 {0 0 0} 0 86 72 86 {0 0 0} 0 87 56 48 {0 0 0} 0 88 41 29 {0 0 0} 0 89 104 103 {0 0 0} 0 90 1 9 {0 0 0} 0 91 32 24 {0 0 0} 0 92 11 92 {0 0 0} 0 93 5 9 {0 0 0} 0 94 53 72 {0 -1 0} 0 95 108 107 {0 0 0} 0 96 7 91 {0 0 0} 0 97 105 113 {0 0 0} 0 98 26 34 {0 0 0} 0 99 1 19 {0 0 0} 0 100 24 42 {0 0 0} 0 101 64 46 {0 0 0} 0 102 3 11 {0 0 0} 0 103 3 30 {0 0 0} 0 104 107 70 {0 0 0} 0 105 85 73 {0 0 0} 0 106 47 22 {0 0 0} 0 107 60 3 {1 0 0} 0 108 46 54 {0 0 0} 0 109 97 75 {0 0 0} 0 110 66 1 {0 0 0} 0 111 88 70 {0 0 0} 0 112 59 99 {0 0 0} 0 113 26 83 {-1 0 0} 0 114 13 24 {0 0 0} 0 115 44 99 {0 0 0} 0 116 64 45 {0 0 0} 0 117 98 79 {0 0 0} 0 118 51 55 {0 0 0} 0 119 71 38 {0 0 0} 0 120 15 5 {0 0 0} 0 121 100 67 {0 0 0} 0 122 65 100 {0 0 0} 0 123 25 111 {0 0 0} 0 124 48 62 {0 0 0} 0 125 4 12 {0 0 0} 0 126 86 74 {0 0 0} 0 127 2 20 {0 0 0} 0 128 62 50 {0 0 0} 0 129 28 38 {0 0 0} 0 130 73 83 {0 0 0} 0 131 72 39 {0 0 0} 0 132 22 99 {0 0 0} 0 133 110 109 {0 0 0} 0 134 49 63 {0 0 0} 0 135 1 36 {0 -1 0} 0 136 90 102 {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) (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 {} {0.301323343725 0.0871732803067 0.609159890086} 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 {} {0.348827567254 0.339939232892 0.535960644921} 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 {} {0.29064458975 0.183897699146 0.55185548716} 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 {} {0.360999354461 0.432934733798 0.594514356186} 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 {} {0.202785651067 0.405962606156 0.512724744956} 0 O12 19 0.0 1 8 {} {0.26922028 0.06903388 0.35595224} 7 O13 20 0.0 1 8 {} {0.152921459858 0.0645425292092 0.639663533906} 0 O29 21 0.0 1 8 {} {0.01589383 0.14347484 0.3357843} 7 O14 22 0.0 1 8 {} {0.898056772507 0.229376656929 0.658312162014} 0 O15 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 {} {0.333207917334 0.586792777943 0.615959911031} 0 Si30 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 {} {0.348331261974 0.83880516307 0.53903872076} 0 Si14 30 0.0 1 8 {} {0.0526689 0.51911201 0.10936736} 7 O16 31 0.0 1 8 {} {0.07278031 0.52586796 0.43092495} 7 O17 32 0.0 1 8 {} {0.31020359 0.74093258 0.26789003} 7 O18 33 0.0 1 8 {} {0.38431408502 0.688254856491 0.565139207108} 0 O19 34 0.0 1 8 {} {0.16768258 0.76139398 0.10631188} 7 O20 35 0.0 1 8 {} {0.14592557 0.77706627 0.41178302} 7 O21 36 0.0 1 8 {} {0.42363512 0.99102411 0.26795759} 7 O22 37 0.0 1 8 {} {0.378025654034 0.945102894328 0.59123913459} 0 O23 38 0.0 1 8 {} {0.4784802 0.80817939 0.18525142} 7 O24 39 0.0 1 8 {} {0.44172141 0.86901782 0.48329582} 7 O25 40 0.0 1 8 {} {0.2354014 0.93375915 0.19182948} 7 O26 41 0.0 1 8 {} {0.189227252969 0.859339664063 0.519418540873} 0 O27 42 0.0 1 8 {} {0.27896411 0.57614662 0.35807972} 7 O28 43 0.0 1 8 {} {0.03061046 0.64108441 0.32664364} 7 O30 44 0.0 1 8 {} {0.916206430199 0.536824392213 0.678849140854} 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 {} {0.813909841097 0.122430977402 0.616412891228} 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 {} {0.841256412439 0.353618483017 0.535832684974} 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 {} {0.784546403575 0.202970596857 0.556116752597} 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 {} {0.930108381427 0.426244661235 0.585171682947} 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 {} {0.708344171122 0.435550600009 0.514066797703} 0 O43 64 0.0 1 8 {} {0.76069086 0.09628474 0.35948827} 7 O44 65 0.0 1 8 {} {0.665389631084 0.102649960666 0.64883720059} 0 O45 66 0.0 1 8 {} {0.51014684 0.18474002 0.33758201} 7 O46 67 0.0 1 8 {} {0.393529026304 0.156676807983 0.660534672579} 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 {} {0.80734886987 0.650143730459 0.649203732626} 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 {} {0.842986403477 0.854256111853 0.544512188805} 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 {} {0.83928903217 0.716590316103 0.584709009834} 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 {} {0.887036122818 0.978826252567 0.593405450738} 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 {} {0.69509234043 0.905783475709 0.518807102451} 0 O59 87 0.0 1 8 {} {0.77810657 0.62080984 0.35943792} 7 O60 88 0.0 1 8 {} {0.665271761395 0.564055569661 0.642380736148} 0 O61 89 0.0 1 8 {} {0.52207217 0.68023045 0.33387737} 7 O62 90 0.0 1 8 {} {0.429725667208 0.579034062786 0.676332801537} 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 {} {0.963057171914 0.387517274667 0.651610320744} 0 Si29 100 0.0 1 14 {} {0.542948456408 0.222545241431 0.645373109859} 0 Si10 101 0.0 1 8 {} {0.573874347122 0.35555655546 0.683137429269} 0 O 102 0.0 1 5 {} {0.588975015746 0.50023857789 0.68634992208} 0 B 103 0.0 1 8 {} {0.531350437603 0.253556784944 0.575301704486} 0 O66 104 0.0 1 1 {} {0.612097403173 0.222016529435 0.553584230336} 0 H11 105 0.0 1 9 {} {0.612513963718 0.544126078613 0.741788802607} 0 F 106 0.0 1 1 {} {0.08080327543 0.0108092899699 0.621117395494} 0 H13 107 0.0 1 8 {} {0.808173988501 0.77365017738 0.696558427768} 0 O68 108 0.0 1 1 {} {0.752329660281 0.854191341715 0.689120278084} 0 H14 109 0.0 1 8 {} {0.119603622712 0.372103279388 0.675158916476} 0 O69 110 0.0 1 1 {} {0.153192307737 0.277783140061 0.67755212794} 0 H15 111 0.0 1 8 {} {0.185879625849 0.648415393494 0.635964976162} 0 O70 112 0.0 1 1 {} {0.133629743524 0.602101981626 0.665820509015} 0 H18 113 0.0 1 1 {} {0.414520280412 0.644960931485 0.70690778823} 0 H16 114 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 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 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 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 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 26 83 {-1 0 0} 0 115 13 24 {0 0 0} 0 116 44 99 {0 0 0} 0 117 64 45 {0 0 0} 0 118 98 79 {0 0 0} 0 119 51 55 {0 0 0} 0 120 71 38 {0 0 0} 0 121 15 5 {0 0 0} 0 122 100 67 {0 0 0} 0 123 65 100 {0 0 0} 0 124 25 111 {0 0 0} 0 125 48 62 {0 0 0} 0 126 4 12 {0 0 0} 0 127 86 74 {0 0 0} 0 128 2 20 {0 0 0} 0 129 62 50 {0 0 0} 0 130 28 38 {0 0 0} 0 131 73 83 {0 0 0} 0 132 72 39 {0 0 0} 0 133 22 99 {0 0 0} 0 134 110 109 {0 0 0} 0 135 49 63 {0 0 0} 0 136 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}