./db.backup output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
job.id 39
job.name {512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)}
job.description {
}
job.status pending
job.submitted {2024-09-19 07:48:29}
job.started {0000-00-00 00:00:00}
job.finished {0000-00-00 00:00:00}
job.queue 5
job.errormsg {}
job.pid 0
job.userid 1
job.priority 5
job.jobserverid 2
data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 1 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user}
data.script set\ MedeADb\ \"C:/MD/Databases/MedeA.db\"\n#\n#\ Basic\ script\ for\ running\ TransitionStateSearch\ calculations\n#\n\npackage\ require\ database\npackage\ require\ MD.Results\npackage\ require\ TransitionStateSearch\npackage\ require\ Options\npackage\ require\ system\npackage\ require\ Simulation\n\n\nproc\ task\ \{args\}\ \{\}\nnamespace\ eval\ ::MD\ \{\}\n\nputs\ \"Opening\ the\ database\"\n\n#\n#\ Hmmm.\ An\ issue\ with\ SQL\ Server\ and\ MySql\ databases\ here\n#\ Need\ to\ try\ both!\n#\n\nopenMedeADb\ \$MedeADb\n\n#\ Drop\ the\ priority\n#\ if\ \{\[catch\ \{\n#\ \ \ \ \ package\ require\ WinUtil\n#\ \ \ \ \ ::WinUtil::priority\ low\n#\ \}\ msg\]\}\ \{\n#\ \ \ \ \ puts\ \"Unable\ to\ lower\ priority:\ \$msg\"\n#\ \}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'transitionstatesearchoptions'\"\]\ 0\]\]\n::TransitionStateSearch::Options\ transitionstatesearchoptions\neval\ transitionstatesearchoptions\ update\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'system'\"\]\ 0\]\]\nSystem\ system\ -data\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'finalsystem'\"\]\ 0\]\]\nif\ \{\$tmp\ !=\ \"\"\}\ \{\n\ \ \ \ System\ finalsystem\ -data\ \$tmp\n\}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'simulationoptions'\"\]\ 0\]\]\nSimulation::Options\ simulationoptions\neval\ simulationoptions\ update\ \$tmp\n\n\tset\ engine\ \[transitionstatesearchoptions\ get\ engine\]\n\tswitch\ \$engine\ \{\n\t\ \ \ \ VASP46\ \ \{\n\t\tpackage\ require\ VAMPBatch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VAMP::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\n\t\t::MD::Results::Handler\ Results\ -file\ Job.xml\n\n\t\tnew\ VAMP::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ \\\n\t\t\ \ \ \ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\ -results\ Results\n\t\t\$VASP\ TransitionStateSearch\n\n\t\tResults\ save\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP52\ \ \{\n\t\tpackage\ require\ VASP52Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP52::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP52::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP53\ \ \{\n\t\tpackage\ require\ VASP53Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP53::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP53::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP6\ \ \{\n\t\tpackage\ require\ VASP6Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP6::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP6::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\}\n
data.transitionstatesearchoptions {MD_minimizer BFGS2 Solid-VTST_minimizer Quick-Min VTST_minimizer Global-LBFGS VTST_minimizer_dimer Global-LBFGS _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ TransitionStateSearch _version_ 1.0 calculation {Nudged Elastic Band} center_mass_motion 1 climbing_image 0 convergence 0.6 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 ::system125 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 124 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 {the highest saddle point only} 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 {512-->524:: F2 + Si-NH-Si on surface slat V5 (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 1 2} ActualKSpacings {0.410 0.248 0.290} 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 1 HF_nk3_base 2 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 1 H 7 N}} potentials_version {Version 54} potim {} prec Normal precision Normal precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 refit_MLFF {for fast running applications} response 0 response_ismear {Tetrahedron with Bloechl corrections} response_kmesh {as for DOS and optics} response_mporder 1 response_sigma 0.2 response_sigmaGauss 0.05 restart_MLFF {} restart_MLFF_prefix {} restart_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} rpar_calculation {single point energy (all systems)} rpar_convergence 0.02 rpar_mintrjfrequency 1 rpar_nomega 12 rpar_nsteps 100 rpar_sigma 0.1 rpar_tempmode {T = 0K (systems with band gap)} scissors {} sigma 0.2 sigmaGauss 0.05 sltmp2_estop {} sltmp2_nstorb {} smass {} smass_real {} solvation_energy 0 solvent_dielectric 78.4 spinaxis_x {} spinaxis_y {} spinaxis_z {} spininterpol Vosko-Wilk-Nusair spring -5 summary {} tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.8 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals None van_der_Waals_functional optB86b-vdW vibrations 0 voskown {} weights {} workfunction 0}
data.vaspDimeroptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {2 1 2} ActualKSpacings {0.410 0.248 0.290} 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 1 HF_nk3_base 2 HF_nkodd 0 HF_nkx 4 HF_nky 4 HF_nkz 4 HF_timestep 0.4 HF_timestep_initial 0.4 MLFF_Task_MD {Create forcefield by on-the-fly learning} ML_Gwidth_angular {} ML_Gwidth_radial 0.5 ML_Rcut_angular 5.0 ML_Rcut_radial 8.0 ML_atomicEnergy 0 ML_atomicenergy {} ML_energyscaling {average energy of training data} ML_handleOverflow 1 ML_heatFlux 0 ML_lmax 3 ML_nMLFFstepsmin {} ML_nbasisfunct_angular 8 ML_nbasisfunct_radial 12 ML_nconfigstemp 5 ML_nrefconfigsmax {} ML_nstructuremax {} ML_output_frequency 1 ML_pair-correlation 1 ML_thresholdconfigfactor 0.6 ML_thresholdfactor {} ML_thresholdforceserror 0.002 ML_thresholdsparsification {} ML_thresholdupdate automatic ML_thresholdupdatefactor 1.0 ML_weight_energy 1.0 ML_weight_forces 1.0 ML_weight_radial 0.1 ML_weight_stress 1.0 MP2mode 0 NEBinVASP 0 TDHFmode 0 TimeEv_nbands_occ {} TimeEv_nbands_unocc {} TimeEvmode 0 TimeStep_definition {via complex shift} _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ VASP _version_ 2.4 acfdt-rpa_metals 0 addgrid 0 algo {Normal (blocked Davidson)} algoHF {Damped molecular dynamics} amix 0.2 apaco {} applyMLFF_ElPhon 0 applyMLFF_MT 0 applyMLFF_OPT 0 applyMLFF_SP 0 apply_localization immediately apply_solvation 0 backgroundCharge 0 bandstructure 0 cshift 0.1 cshiftGW {} cshiftTimeEv {} default_encut 400.000 delayeach 0 description {} displacement 0.015 displacement_number 1 dos 0 dos_Gshift 1 dos_ismear {Tetrahedron method} dos_kInputmode {set spacing between k-points} dos_kSpacing 0.25 dos_mporder 1 dos_nkodd 0 dos_nkx 9 dos_nkxmult 2 dos_nky 9 dos_nkymult 2 dos_nkz 9 dos_nkzmult 2 dos_projection {automatic choice} dos_sigma 0.2 dos_sigmaGauss 0.05 ediff 1.0e-05 ediffg -0.02 efield 0 efield_dir none elastic 0 elements_sites elements elphon_calculation {Single configuration (Zacharias-Giustino)} elphon_nstruct 100 elphon_temperature 0.0 emax {} emin {} enaug {} encut {} encutGW {} encut_nmr {} engine standard explicitKPoints 0 extrainput {} file_return Normal fixcharg 0 functional {Density functional} gwr_nomega 16 gwr_sigma 0.1 gwr_tempmode {T = 0K (systems with band gap)} hybrid_functional HSE06 ibrion -1 icharg {Atomic charge densities} images 3 increase_encut 0 indepParticleApprox_TimeEv 0 initialDimerDir {} iniwav {Random numbers} involveMLFF_MD 0 isif {} ismear Methfessel-Paxton ispin 0 istart 0 isym {} iwave {from scratch} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set spacing between k-points} kSpacing 0.5 kblock {} kpoints {} lEoF 0 l_parameter {} laechg 0 lcharg 0 ldapu {Standard LDA or GGA} lefg 0 lelf 0 lepsilon 0 lhyperfine 0 lmaxHF {lmax = 4} lmaxaeGW {full shape up to lmax = 4} lmaxmp2 {up to lmax = 2} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Real space} lscalapack 0 lsol 0 lspectral 1 ltmp2_nomega 6 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism {Defined by model} maxbandpoints 40 maxmem {} meta-GGA revTPSS modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 4 nkxmult 1 nky 4 nkymult 1 nkz 4 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 0 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 14 Si 9 F 1 H 7 N}} potentials_version {Version 54} potim {} prec Normal precision Normal precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 refit_MLFF {for fast running applications} response 0 response_ismear {Tetrahedron with Bloechl corrections} response_kmesh {as for DOS and optics} response_mporder 1 response_sigma 0.2 response_sigmaGauss 0.05 restart_MLFF {} restart_MLFF_prefix {} restart_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} rpar_calculation {single point energy (all systems)} rpar_convergence 0.02 rpar_mintrjfrequency 1 rpar_nomega 12 rpar_nsteps 100 rpar_sigma 0.1 rpar_tempmode {T = 0K (systems with band gap)} scissors {} sigma 0.2 sigmaGauss 0.05 sltmp2_estop {} sltmp2_nstorb {} smass {} smass_real {} solvation_energy 0 solvent_dielectric 78.4 spinaxis_x {} spinaxis_y {} spinaxis_z {} spininterpol Vosko-Wilk-Nusair spring -5 summary {} tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.8 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals None van_der_Waals_functional optB86b-vdW vibrations 0 voskown {} weights {} workfunction 0}
data.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 Si (1 1 0) surface_2x1x2
@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 {} {0.847547218881 0.306468194129 0.0636001290635} Si1 1 0.0 1
14 {} {0.847794251059 0.384974626734 0.444705972711} Si2 2 0.0 1
14 {} {0.0973430805095 0.306543970923 0.193365701583} Si3 3 0.0 1
14 {} {0.0977966080095 0.382793973053 0.31817659916} Si4 4 0.0 1
14 {} {0.852731355042 0.540382324821 0.434111534713} Si5 5 0.0 1
14 {} {0.103399121387 0.537003866855 0.309102905587} Si6 6 0.0 1
14 {} {0.849496762958 0.457678032605 0.0649975485173} Si7 7 0.0 1
14 {} {0.843850571621 0.228644120205 0.44194636227} Si8 8 0.0 1
14 {} {0.0989792264844 0.458035397651 0.193236099367} Si9 9 0.0 1
14 {} {0.0939428537279 0.228047212218 0.314374203752} Si10 10 0.0 1
8 {} {0.366408198668 0.593295266394 0.516986191579} O1 11 0.0 1
14 {} {0.351597528825 0.657313476494 0.518753877783} Si11 12 0.0 1
8 {} {0.111431144835 0.589471992663 0.213410842321} O2 13 0.0 1
1 {} {0.011590897893 0.592915443676 0.153163310653} H1 14 0.0 1
8 {} {0.333018400538 0.177544258928 0.541818245094} O3 15 0.0 1
1 {} {0.932396970819 0.174400504433 0.602216802145} H2 16 0.0 1
8 {} {0.0829507652858 0.176426979345 0.216086182443} O4 17 0.0 1
1 {} {0.181923865836 0.172930233271 0.155890277081} H3 18 0.0 1
14 {} {0.847219681837 0.307161329724 0.564040918926} Si12 19 0.0 1
14 {} {0.849052731556 0.382757982816 0.938938365217} Si13 20 0.0 1
14 {} {0.0973578435715 0.307046993714 0.692862387414} Si14 21 0.0 1
14 {} {0.098627125532 0.384862014714 0.811892168412} Si15 22 0.0 1
14 {} {0.849448371768 0.536405552196 0.949140278289} Si16 23 0.0 1
14 {} {0.0972941108878 0.54012466206 0.822216800462} Si17 24 0.0 1
14 {} {0.849447420657 0.463790647641 0.563332678448} Si18 25 0.0 1
14 {} {0.84385478025 0.227911972612 0.942859509787} Si19 26 0.0 1
14 {} {0.0983865705541 0.463595235766 0.693274329692} Si20 27 0.0 1
14 {} {0.0937963216045 0.22860130092 0.81509171668} Si21 28 0.0 1
8 {} {0.360038584007 0.588434827444 0.0458298076804} O5 29 0.0 1
1 {} {0.260777151673 0.593016019389 0.106109897489} H4 30 0.0 1
8 {} {0.105864426307 0.595241697432 0.73947738123} O6 31 0.0 1
1 {} {0.00996616659622 0.620754742202 0.74177610807} H5 32 0.0 1
8 {} {0.332835773785 0.176227723402 0.0411243568188} O7 33 0.0 1
1 {} {0.931966926931 0.1729840249 0.101566199408} H6 34 0.0 1
8 {} {0.0830593008724 0.177561119529 0.715151874595} O8 35 0.0 1
1 {} {0.182370997387 0.174285857815 0.65500310155} H7 36 0.0 1
14 {} {0.347226755913 0.306406540017 0.0635924377514} Si22 37 0.0 1
14 {} {0.348176497541 0.384779182163 0.444448454463} Si23 38 0.0 1
14 {} {0.597420493055 0.306290437643 0.193057812965} Si24 39 0.0 1
14 {} {0.598167080938 0.382536339744 0.317726204608} Si25 40 0.0 1
14 {} {0.356252309624 0.53876008658 0.432900575608} Si26 41 0.0 1
14 {} {0.605163105511 0.536096085383 0.306330523814} Si27 42 0.0 1
14 {} {0.347790307266 0.457615565752 0.0651125246615} Si28 43 0.0 1
14 {} {0.344154164105 0.228592479846 0.44193332509} Si29 44 0.0 1
14 {} {0.599070517298 0.457338430167 0.191319183574} Si30 45 0.0 1
14 {} {0.594025407789 0.227773660091 0.313979239133} Si31 46 0.0 1
8 {} {0.838442316539 0.596302148566 0.513392105033} O9 47 0.0 1
1 {} {0.937260346471 0.620713906259 0.51676282514} H8 48 0.0 1
8 {} {0.613426635952 0.58822310322 0.21009747486} O10 49 0.0 1
1 {} {0.512073903899 0.592391712887 0.151283898223} H9 50 0.0 1
8 {} {0.833096741618 0.177663707243 0.542014991127} O11 51 0.0 1
1 {} {0.432219090782 0.174287007252 0.60206943062} H10 52 0.0 1
8 {} {0.583115793982 0.176098678925 0.215857041813} O12 53 0.0 1
1 {} {0.681955036048 0.172719595884 0.155488791675} H11 54 0.0 1
14 {} {0.347607383138 0.307075842515 0.564159375002} Si32 55 0.0 1
14 {} {0.347954227553 0.382694931949 0.939011557475} Si33 56 0.0 1
14 {} {0.597461292193 0.307173928931 0.693232603031} Si34 57 0.0 1
14 {} {0.598574086905 0.384926360316 0.81272920641} Si35 58 0.0 1
14 {} {0.346563413257 0.536376205295 0.949720354271} Si36 59 0.0 1
14 {} {0.596621944166 0.538516339715 0.824990599908} Si37 60 0.0 1
14 {} {0.348879526707 0.463233525144 0.564069948765} Si38 61 0.0 1
14 {} {0.343673672862 0.227871380046 0.942891707869} Si39 62 0.0 1
14 {} {0.599336571998 0.463321869059 0.692881392101} Si40 63 0.0 1
14 {} {0.593746412406 0.228674948695 0.815255571225} Si41 64 0.0 1
8 {} {0.862001778445 0.588893073999 0.0443968249593} O13 65 0.0 1
1 {} {0.761872391593 0.592868280125 0.104651014423} H12 66 0.0 1
8 {} {0.590945913279 0.593603029429 0.742867057087} O14 67 0.0 1
14 {} {0.605603313421 0.657584125586 0.740759373873} Si42 68 0.0 1
8 {} {0.833154253493 0.176279771309 0.0411396031787} O15 69 0.0 1
1 {} {0.431880204121 0.17278590269 0.101292644733} H13 70 0.0 1
8 {} {0.583015027481 0.177706966835 0.715144788288} O16 71 0.0 1
1 {} {0.682335045577 0.174447582007 0.654978611282} H14 72 0.0 1
7 {} {0.472684687065 0.684339244625 0.633050206493} N 73 0.0 1
1 {} {0.460601676587 0.725263205948 0.64020909021} H16 74 0.0 1
9 {} {0.810011916261 0.670931240153 0.720980894224} F4 75 0.0 1
9 {} {0.403672923649 0.680019547425 0.386306706535} F5 76 0.0 1
9 {} {0.56484864808 0.681111003869 0.874403669898} F3 77 0.0 1
9 {} {0.14681855043 0.67140508723 0.531085659639} F1 78 0.0 1
9 {} {0.421285947611 0.793216439385 0.667405016545} F2 79 0.0 1
9 {} {0.580292259239 0.813892231425 0.583640346428} F6 80 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} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
2 0 0 0
19 0 0 0
25 0 0 0
38 0 0 0
3 1 0 0
18 1 0 0
24 1 0 0
39 1 0 0
3 2 0 0
9 2 0 0
36 2 0 0
8 3 0 0
37 3 0 0
5 4 0 0
41 4 0 0
46 4 0 0
8 5 0 0
12 5 0 0
40 5 0 0
8 6 0 0
19 6 0 0
22 6 0 0
44 6 0 0
9 7 0 0
18 7 0 0
45 7 0 0
50 7 0 0
42 8 0 0
16 9 0 0
43 9 0 0
11 10 0 0
40 10 0 0
72 11 0 0
75 11 0 0
77 11 0 0
13 12 0 0
43 14 0 0
51 14 0 0
50 15 0 0
17 16 0 0
20 18 0 0
56 18 0 0
21 19 0 0
57 19 0 0
21 20 0 0
27 20 0 0
54 20 0 0
26 21 0 0
55 21 0 0
23 22 0 0
59 22 0 0
64 22 0 0
26 23 0 0
30 23 0 0
58 23 0 0
26 24 0 0
62 24 0 0
27 25 0 0
63 25 0 0
68 25 0 0
60 26 0 0
34 27 0 0
61 27 0 0
29 28 0 0
58 28 0 0
31 30 0 0
61 32 0 0
69 32 0 0
68 33 0 0
35 34 0 0
38 36 0 0
55 36 0 0
61 36 0 0
39 37 0 0
54 37 0 0
60 37 0 0
39 38 0 0
45 38 0 0
44 39 0 0
41 40 0 0
60 40 0 0
44 41 0 0
48 41 0 0
44 42 0 0
55 42 0 0
58 42 0 0
45 43 0 0
54 43 0 0
52 45 0 0
47 46 0 0
49 48 0 0
53 52 0 0
56 54 0 0
57 55 0 0
57 56 0 0
63 56 0 0
62 57 0 0
59 58 0 0
62 59 0 0
66 59 0 0
62 60 0 0
63 61 0 0
70 63 0 0
65 64 0 0
67 66 0 0
72 67 0 0
74 67 0 0
76 67 0 0
71 70 0 0
73 72 0 0
24 4 0 0
79 78 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 0 2 {1 0 0} 0
1 19 0 {0 0 1} 0
2 25 0 {0 0 1} 0
3 38 0 {0 0 0} 0
4 1 3 {1 0 0} 0
5 18 1 {0 0 0} 0
6 24 1 {0 0 0} 0
7 39 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 9 2 {0 0 0} 0
10 36 2 {0 0 0} 0
11 8 3 {0 0 0} 0
12 37 3 {0 0 0} 0
13 4 5 {1 0 0} 0
14 41 4 {0 0 0} 0
15 46 4 {0 0 0} 0
16 8 5 {0 0 0} 0
17 12 5 {0 0 0} 0
18 40 5 {0 0 0} 0
19 6 8 {1 0 0} 0
20 19 6 {0 0 1} 0
21 22 6 {0 0 1} 0
22 44 6 {0 0 0} 0
23 7 9 {1 0 0} 0
24 18 7 {0 0 0} 0
25 45 7 {0 0 0} 0
26 50 7 {0 0 0} 0
27 42 8 {0 0 0} 0
28 16 9 {0 0 0} 0
29 43 9 {0 0 0} 0
30 11 10 {0 0 0} 0
31 40 10 {0 0 0} 0
32 72 11 {0 0 0} 0
33 75 11 {0 0 0} 0
34 77 11 {0 0 0} 0
35 13 12 {0 0 0} 0
36 43 14 {0 0 0} 0
37 51 14 {0 0 0} 0
38 50 15 {0 0 0} 0
39 17 16 {0 0 0} 0
40 18 20 {1 0 0} 0
41 56 18 {0 0 0} 0
42 19 21 {1 0 0} 0
43 57 19 {0 0 0} 0
44 21 20 {0 0 0} 0
45 27 20 {0 0 0} 0
46 54 20 {0 0 0} 0
47 26 21 {0 0 0} 0
48 55 21 {0 0 0} 0
49 22 23 {1 0 0} 0
50 59 22 {0 0 0} 0
51 22 64 {0 0 1} 0
52 26 23 {0 0 0} 0
53 30 23 {0 0 0} 0
54 58 23 {0 0 0} 0
55 24 26 {1 0 0} 0
56 62 24 {0 0 0} 0
57 25 27 {1 0 0} 0
58 63 25 {0 0 0} 0
59 25 68 {0 0 1} 0
60 60 26 {0 0 0} 0
61 34 27 {0 0 0} 0
62 61 27 {0 0 0} 0
63 29 28 {0 0 0} 0
64 58 28 {0 0 1} 0
65 31 30 {0 0 0} 0
66 61 32 {0 0 1} 0
67 69 32 {0 0 0} 0
68 68 33 {0 0 0} 0
69 35 34 {0 0 0} 0
70 38 36 {0 0 0} 0
71 55 36 {0 0 1} 0
72 61 36 {0 0 1} 0
73 39 37 {0 0 0} 0
74 54 37 {0 0 0} 0
75 60 37 {0 0 0} 0
76 39 38 {0 0 0} 0
77 45 38 {0 0 0} 0
78 44 39 {0 0 0} 0
79 41 40 {0 0 0} 0
80 60 40 {0 0 0} 0
81 44 41 {0 0 0} 0
82 48 41 {0 0 0} 0
83 44 42 {0 0 0} 0
84 55 42 {0 0 1} 0
85 58 42 {0 0 1} 0
86 45 43 {0 0 0} 0
87 54 43 {0 0 0} 0
88 52 45 {0 0 0} 0
89 47 46 {0 0 0} 0
90 49 48 {0 0 0} 0
91 53 52 {0 0 0} 0
92 56 54 {0 0 0} 0
93 57 55 {0 0 0} 0
94 57 56 {0 0 0} 0
95 63 56 {0 0 0} 0
96 62 57 {0 0 0} 0
97 59 58 {0 0 0} 0
98 62 59 {0 0 0} 0
99 66 59 {0 0 0} 0
100 62 60 {0 0 0} 0
101 63 61 {0 0 0} 0
102 70 63 {0 0 0} 0
103 65 64 {0 0 0} 0
104 67 66 {0 0 0} 0
105 72 67 {0 0 0} 0
106 74 67 {0 0 0} 0
107 76 67 {0 0 0} 0
108 71 70 {0 0 0} 0
109 73 72 {0 0 0} 0
110 4 24 {0 0 0} 0
111 78 79 {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 Si (1 1 0) surface_2x1x2
@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 {} {0.849878293368 0.306124498777 0.0610423254803} Si1 1 0.0 1
14 {} {0.850674270179 0.383274042791 0.443129181812} Si2 2 0.0 1
14 {} {0.0998273187464 0.305739679215 0.191183620027} Si3 3 0.0 1
14 {} {0.100102965835 0.381587861757 0.316526121631} Si4 4 0.0 1
14 {} {0.861596644851 0.541505736502 0.440016792029} Si5 5 0.0 1
14 {} {0.102970644768 0.535690528631 0.302590273302} Si6 6 0.0 1
14 {} {0.846351591174 0.45729657282 0.0660099097556} Si7 7 0.0 1
14 {} {0.846293261284 0.228185520061 0.4413105334} Si8 8 0.0 1
14 {} {0.0993269087506 0.456592055773 0.190660773397} Si9 9 0.0 1
14 {} {0.0959723588667 0.227359304405 0.312491758202} Si10 10 0.0 1
8 {} {0.310194077329 0.585915714995 0.532404709798} O1 11 0.0 1
14 {} {0.348226637094 0.652454107549 0.517294309872} Si11 12 0.0 1
8 {} {0.11343007634 0.587530091347 0.206599195202} O2 13 0.0 1
1 {} {0.013415636055 0.592490857531 0.146898800538} H1 14 0.0 1
8 {} {0.335134127352 0.176015185531 0.538981125558} O3 15 0.0 1
1 {} {0.933929349008 0.173353301129 0.599731903775} H2 16 0.0 1
8 {} {0.0848315666929 0.175570750435 0.214933137642} O4 17 0.0 1
1 {} {0.18378390966 0.172017402311 0.154798224563} H3 18 0.0 1
14 {} {0.850809718115 0.306386331844 0.564253679677} Si12 19 0.0 1
14 {} {0.849596171479 0.382973141316 0.937896881363} Si13 20 0.0 1
14 {} {0.100259715086 0.307976577899 0.694246350737} Si14 21 0.0 1
14 {} {0.101142117543 0.386826755749 0.81238413544} Si15 22 0.0 1
14 {} {0.853513461491 0.535786616511 0.950108291889} Si16 23 0.0 1
14 {} {0.105509357249 0.541597118495 0.81881692192} Si17 24 0.0 1
14 {} {0.851990614356 0.462436059519 0.558615254047} Si18 25 0.0 1
14 {} {0.846258068912 0.227414984153 0.941431054059} Si19 26 0.0 1
14 {} {0.10195537656 0.464910099714 0.688866576146} Si20 27 0.0 1
14 {} {0.096514353799 0.228742716565 0.813886168803} Si21 28 0.0 1
8 {} {0.364126436206 0.587671946687 0.0458398163326} O5 29 0.0 1
1 {} {0.263868218135 0.592225185981 0.106266412201} H4 30 0.0 1
8 {} {0.109887031991 0.602913073837 0.781950870426} O6 31 0.0 1
1 {} {0.120542655726 0.625105865633 0.704393382088} H5 32 0.0 1
8 {} {0.335240370261 0.175991244432 0.0400199970957} O7 33 0.0 1
1 {} {0.934141581289 0.172254145241 0.0999183650596} H6 34 0.0 1
8 {} {0.0854277587291 0.178289063927 0.712658009023} O8 35 0.0 1
1 {} {0.184917379284 0.174338440156 0.652905187099} H7 36 0.0 1
14 {} {0.350064105489 0.306180041006 0.0612409519412} Si22 37 0.0 1
14 {} {0.350755376295 0.382436934742 0.442269965343} Si23 38 0.0 1
14 {} {0.600085877239 0.306461316934 0.191304314282} Si24 39 0.0 1
14 {} {0.601182399551 0.382462756384 0.316801319936} Si25 40 0.0 1
14 {} {0.348052150869 0.538094087542 0.436036350423} Si26 41 0.0 1
14 {} {0.60626152684 0.542515167622 0.314294339143} Si27 42 0.0 1
14 {} {0.355657534681 0.456994939296 0.068740965359} Si28 43 0.0 1
14 {} {0.345706311098 0.227722055711 0.441180105468} Si29 44 0.0 1
14 {} {0.602827549659 0.460550397586 0.201203614404} Si30 45 0.0 1
14 {} {0.596033606754 0.228048652817 0.312861303892} Si31 46 0.0 1
8 {} {0.87957746133 0.588148837331 0.543186521864} O9 47 0.0 1
1 {} {0.956462165541 0.619432694417 0.538760384994} H8 48 0.0 1
8 {} {0.619057121185 0.589389980334 0.206241658681} O10 49 0.0 1
1 {} {0.516068008125 0.594160047144 0.14917867019} H9 50 0.0 1
8 {} {0.834805210742 0.176632702736 0.539532976117} O11 51 0.0 1
1 {} {0.434014574217 0.172663523862 0.599308352992} H10 52 0.0 1
8 {} {0.585341401127 0.176379395077 0.214915827387} O12 53 0.0 1
1 {} {0.684352385313 0.172695377645 0.154857703274} H11 54 0.0 1
14 {} {0.349287782406 0.305808179427 0.563921414638} Si32 55 0.0 1
14 {} {0.352236178977 0.383158076592 0.938650125665} Si33 56 0.0 1
14 {} {0.599860122975 0.30689140503 0.692564763721} Si34 57 0.0 1
14 {} {0.600774737665 0.385089327625 0.810696739933} Si35 58 0.0 1
14 {} {0.355705555728 0.535189495455 0.953342108903} Si36 59 0.0 1
14 {} {0.601549439322 0.54004902575 0.816349233503} Si37 60 0.0 1
14 {} {0.351793314158 0.460887078069 0.558924398823} Si38 61 0.0 1
14 {} {0.346509980941 0.227471050616 0.941652475608} Si39 62 0.0 1
14 {} {0.60190199474 0.463187474766 0.688949533443} Si40 63 0.0 1
14 {} {0.596309999141 0.228168372985 0.813517204854} Si41 64 0.0 1
8 {} {0.862085812527 0.588343413261 0.0424517778405} O13 65 0.0 1
1 {} {0.763444695436 0.592371419753 0.104946919306} H12 66 0.0 1
8 {} {0.596328331431 0.595466402825 0.741866722305} O14 67 0.0 1
14 {} {0.589959692951 0.661421223846 0.739695869894} Si42 68 0.0 1
8 {} {0.835166549638 0.175943000439 0.0398172664864} O15 69 0.0 1
1 {} {0.434238929742 0.172458525914 0.100146037009} H13 70 0.0 1
8 {} {0.585048833783 0.17740730273 0.713163152026} O16 71 0.0 1
1 {} {0.684340106762 0.173838310965 0.653126620015} H14 72 0.0 1
7 {} {0.453591605922 0.685542348345 0.632998124554} N 73 0.0 1
1 {} {0.439474886384 0.75183114838 0.645755452706} H16 74 0.0 1
9 {} {0.787236936157 0.679952709456 0.72121091771} F4 75 0.0 1
9 {} {0.262088963139 0.680553257242 0.39822922777} F5 76 0.0 1
9 {} {0.536890227266 0.677882735295 0.877201736661} F3 77 0.0 1
9 {} {0.140553461179 0.65962928367 0.592952923581} F1 78 0.0 1
9 {} {0.438656401423 0.789726817444 0.66126300635} F2 79 0.0 1
9 {} {0.536443360591 0.638767016715 0.437631041618} F6 80 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} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
2 0 0 0
19 0 0 0
25 0 0 0
38 0 0 0
3 1 0 0
18 1 0 0
24 1 0 0
39 1 0 0
3 2 0 0
9 2 0 0
36 2 0 0
8 3 0 0
37 3 0 0
5 4 0 0
24 4 0 0
41 4 0 0
46 4 0 0
8 5 0 0
12 5 0 0
40 5 0 0
8 6 0 0
19 6 0 0
22 6 0 0
44 6 0 0
9 7 0 0
18 7 0 0
45 7 0 0
50 7 0 0
42 8 0 0
16 9 0 0
43 9 0 0
11 10 0 0
40 10 0 0
72 11 0 0
75 11 0 0
77 11 0 0
79 11 0 0
13 12 0 0
43 14 0 0
51 14 0 0
50 15 0 0
17 16 0 0
20 18 0 0
56 18 0 0
21 19 0 0
57 19 0 0
21 20 0 0
27 20 0 0
54 20 0 0
26 21 0 0
55 21 0 0
23 22 0 0
59 22 0 0
64 22 0 0
26 23 0 0
30 23 0 0
58 23 0 0
26 24 0 0
62 24 0 0
27 25 0 0
63 25 0 0
68 25 0 0
60 26 0 0
34 27 0 0
61 27 0 0
29 28 0 0
58 28 0 0
31 30 0 0
61 32 0 0
69 32 0 0
68 33 0 0
35 34 0 0
38 36 0 0
55 36 0 0
61 36 0 0
39 37 0 0
54 37 0 0
60 37 0 0
39 38 0 0
45 38 0 0
44 39 0 0
41 40 0 0
60 40 0 0
44 41 0 0
48 41 0 0
44 42 0 0
55 42 0 0
58 42 0 0
45 43 0 0
54 43 0 0
52 45 0 0
47 46 0 0
49 48 0 0
53 52 0 0
56 54 0 0
57 55 0 0
57 56 0 0
63 56 0 0
62 57 0 0
59 58 0 0
62 59 0 0
66 59 0 0
62 60 0 0
63 61 0 0
70 63 0 0
65 64 0 0
67 66 0 0
72 67 0 0
74 67 0 0
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@end
@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
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@end
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
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IeqJ int 1
IgtJ int 0
IltJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end}
job.status running
job.started {2024-09-19 07:48:30}
job.pid 24915
job.status finished
job.finished {2024-09-20 00:45:40}