job.id 629 job.name {540-->621: ENU2 near SiN-H surface Si3N4 bulk(full Si-H, N-H) ENU2 bond N-Si thenform EtOH (TSS)} job.description { } job.status finished job.submitted {2025-06-17 08:17:17} job.started {2025-06-17 08:17:17} job.finished {2025-06-21 00:33:22} job.queue 16 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 4 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user} data.script set\ MedeADb\ \"C:/MD_3.10.0/Databases/MedeA.db\"\n#\n#\ Basic\ script\ for\ running\ TransitionStateSearch\ calculations\n#\n\npackage\ require\ database\npackage\ require\ MD.Results\npackage\ require\ TransitionStateSearch\npackage\ require\ Options\npackage\ require\ system\npackage\ require\ Simulation\n\n\nproc\ task\ \{args\}\ \{\}\nnamespace\ eval\ ::MD\ \{\}\n\nputs\ \"Opening\ the\ database\"\n\n#\n#\ Hmmm.\ An\ issue\ with\ SQL\ Server\ and\ MySql\ databases\ here\n#\ Need\ to\ try\ both!\n#\n\nopenMedeADb\ \$MedeADb\n\n#\ Drop\ the\ priority\n#\ if\ \{\[catch\ \{\n#\ \ \ \ \ package\ require\ WinUtil\n#\ \ \ \ \ ::WinUtil::priority\ low\n#\ \}\ msg\]\}\ \{\n#\ \ \ \ \ puts\ \"Unable\ to\ lower\ priority:\ \$msg\"\n#\ \}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'transitionstatesearchoptions'\"\]\ 0\]\]\n::TransitionStateSearch::Options\ transitionstatesearchoptions\neval\ transitionstatesearchoptions\ update\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'system'\"\]\ 0\]\]\nSystem\ system\ -data\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'finalsystem'\"\]\ 0\]\]\nif\ \{\$tmp\ !=\ \"\"\}\ \{\n\ \ \ \ System\ finalsystem\ -data\ \$tmp\n\}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'simulationoptions'\"\]\ 0\]\]\nSimulation::Options\ simulationoptions\neval\ simulationoptions\ update\ \$tmp\n\n\tset\ engine\ \[transitionstatesearchoptions\ get\ engine\]\n\tswitch\ \$engine\ \{\n\t\ \ \ \ VASP46\ \ \{\n\t\tpackage\ require\ VAMPBatch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VAMP::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\n\t\t::MD::Results::Handler\ Results\ -file\ Job.xml\n\n\t\tnew\ VAMP::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ \\\n\t\t\ \ \ \ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\ -results\ Results\n\t\t\$VASP\ TransitionStateSearch\n\n\t\tResults\ save\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP52\ \ \{\n\t\tpackage\ require\ VASP52Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP52::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP52::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP53\ \ \{\n\t\tpackage\ require\ VASP53Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP53::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP53::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP6\ \ \{\n\t\tpackage\ require\ VASP6Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP6::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP6::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\}\n data.transitionstatesearchoptions {MD_minimizer BFGS2 Solid-VTST_minimizer Quick-Min VTST_minimizer Global-LBFGS VTST_minimizer_dimer Global-LBFGS _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ TransitionStateSearch _version_ 1.0 calculation {Nudged Elastic Band} center_mass_motion 1 climbing_image 0 convergence 0.25 convergence_dimer 0.1 convergence_for_climbing 1.0 convergence_transitionstatesearch 0.1 damping_factor 1 debug_minimizer 0 description {} dimer_calculation {Dimer method (VASP)} dimer_frozen_mode {for the initial dimer orientation only} dimer_orientation {towards final configuration} dimer_refineTS_RMMDIIS 1 dimer_separation 0.01 double_nudging 0 dynamical_timestep 0.1 dynamical_timestep_dimer 0.1 ending_image 1.0 engine VASP6 finalsystem ::system0 findTS 1 finite_difference {forward finite difference} image_initialization {linear interpolation} include_boundary_translations 0 initial_dimer_shift 0.1 initial_invhessian 0.001 initialimages {initialimage7 {} initialimage3 {} initialimage8 {} initialimage4 {} initialimage5 {} initialimage1 {} initialimage6 {} initialimage2 {}} interpolation_range {full range} lower_finalarea_image 0.8 mapReactionPath 1 max_stepnumber 300 max_stepnumber_dimer 100 maximum_number_rotations 1 maximum_rotation_force 1.0 menu .transitionstatesearch minimum_rotation 0.01 minimum_rotation_force 0.01 number_of_images 8 number_of_images_transitionstatesearch 1 number_of_random_directions 1 number_of_refinements 0 optimize_transitionstate 1 quickmin_damping 0.4 quickmin_damping_dimer 0.4 refineTS 0 refineTS_RMMDIIS 0 refineTSmethod {Elastic Band Methods} refine_transitionstate {all identified saddle points} relaxalgo RMM-DIIS search_transitionstate {for the highest saddle point only} shift_dimer 0 spring_constant 0.1 starting_image 0.0 step_size 0.01 step_size_max 0.1 summary {540-->621: ENU2 near SiN-H surface Si3N4 bulk(full Si-H, N-H) ENU2 bond N-Si thenform EtOH (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 {1 1 1} ActualKSpacings {0.477 0.477 0.209} 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 1 HF_nk2_base 1 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 1 H 6 C 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 1.464359340711592 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 {1 1 1} ActualKSpacings {0.477 0.477 0.209} 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 1 HF_nk2_base 1 HF_nk3_base 1 HF_nkodd 0 HF_nkx 4 HF_nky 4 HF_nkz 4 HF_timestep 0.4 HF_timestep_initial 0.4 MLFF_Task_MD {Create forcefield by on-the-fly learning} ML_Gwidth_angular {} ML_Gwidth_radial 0.5 ML_Rcut_angular 5.0 ML_Rcut_radial 8.0 ML_atomicEnergy 0 ML_atomicenergy {} ML_energyscaling {average energy of training data} ML_handleOverflow 1 ML_heatFlux 0 ML_lmax 3 ML_nMLFFstepsmin {} ML_nbasisfunct_angular 8 ML_nbasisfunct_radial 12 ML_nconfigstemp 5 ML_nrefconfigsmax {} ML_nstructuremax {} ML_output_frequency 1 ML_pair-correlation 1 ML_thresholdconfigfactor 0.6 ML_thresholdfactor {} ML_thresholdforceserror 0.002 ML_thresholdsparsification {} ML_thresholdupdate automatic ML_thresholdupdatefactor 1.0 ML_weight_energy 1.0 ML_weight_forces 1.0 ML_weight_radial 0.1 ML_weight_stress 1.0 MP2mode 0 NEBinVASP 0 TDHFmode 0 TimeEv_nbands_occ {} TimeEv_nbands_unocc {} TimeEvmode 0 TimeStep_definition {via complex shift} _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ VASP _version_ 2.4 acfdt-rpa_metals 0 addgrid 0 algo {Normal (blocked Davidson)} algoHF {Damped molecular dynamics} amix 0.2 apaco {} applyMLFF_ElPhon 0 applyMLFF_MT 0 applyMLFF_OPT 0 applyMLFF_SP 0 apply_localization immediately apply_solvation 0 backgroundCharge 0 bandstructure 0 cshift 0.1 cshiftGW {} cshiftTimeEv {} default_encut {} delayeach 0 description {} displacement 0.015 displacement_number 1 dos 0 dos_Gshift 1 dos_ismear {Tetrahedron method} dos_kInputmode {set spacing between k-points} dos_kSpacing 0.25 dos_mporder 1 dos_nkodd 0 dos_nkx 9 dos_nkxmult 2 dos_nky 9 dos_nkymult 2 dos_nkz 9 dos_nkzmult 2 dos_projection {automatic choice} dos_sigma 0.2 dos_sigmaGauss 0.05 ediff 1.0e-05 ediffg -0.02 efield 0 efield_dir none elastic 0 elements_sites elements elphon_calculation {Single configuration (Zacharias-Giustino)} elphon_nstruct 100 elphon_temperature 0.0 emax {} emin {} enaug {} encut {} encutGW {} encut_nmr {} engine standard explicitKPoints 0 extrainput {} file_return Normal fixcharg 0 functional {Density functional} gwr_nomega 16 gwr_sigma 0.1 gwr_tempmode {T = 0K (systems with band gap)} hybrid_functional HSE06 ibrion -1 icharg {Atomic charge densities} images 3 increase_encut 0 indepParticleApprox_TimeEv 0 initialDimerDir {} iniwav {Random numbers} involveMLFF_MD 0 isif {} ismear Methfessel-Paxton ispin 0 istart 0 isym {} iwave {from scratch} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set spacing between k-points} kSpacing 0.5 kblock {} kpoints {} lEoF 0 l_parameter {} laechg 0 lcharg 0 ldapu {Standard LDA or GGA} lefg 0 lelf 0 lepsilon 0 lhyperfine 0 lmaxHF {lmax = 4} lmaxaeGW {full shape up to lmax = 4} lmaxmp2 {up to lmax = 2} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Real space} lscalapack 0 lsol 0 lspectral 1 ltmp2_nomega 6 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism {Defined by model} maxbandpoints 40 maxmem {} meta-GGA revTPSS modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 4 nkxmult 1 nky 4 nkymult 1 nkz 4 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 0 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 14 Si 1 H 6 C 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 Si3 N4 (COD #1532515) (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 7 {} {0.351168374932 0.0115586599844 0.456234435789} 0 N1 1 0.0 1 7 {} {0.488712035898 0.338092218253 0.456009287869} 0 N2 2 0.0 1 7 {} {0.160034628548 0.148595596777 0.456166135203} 0 N3 3 0.0 1 7 {} {0.14861411 0.48860109 0.2146175} 7 N4 4 0.0 1 7 {} {0.01123797 0.15988932 0.21462446} 7 N5 5 0.0 1 7 {} {0.33989775 0.35113316 0.21464689} 7 N6 6 0.0 1 7 {} {0.352166226885 0.0178296763897 0.360253936983} 0 N7 7 0.0 1 7 {} {0.482152362386 0.333880730914 0.360183498098} 0 N8 8 0.0 1 7 {} {0.165622679396 0.147805208976 0.360223981021} 0 N9 9 0.0 1 7 {} {0.14779532 0.48217247 0.31054747} 7 N10 10 0.0 1 7 {} {0.01779295 0.16558934 0.31055009} 7 N11 11 0.0 1 7 {} {0.33437158 0.35216447 0.31057808} 7 N12 12 0.0 1 7 {} {0.34922017 0.01678314 0.26288191} 7 N13 13 0.0 1 7 {} {0.48311296 0.33233676 0.26287913} 7 N14 14 0.0 1 7 {} {0.16757642 0.15068941 0.2628531} 7 N15 15 0.0 1 7 {} {0.150568063627 0.483193091141 0.40786932745} 0 N16 16 0.0 1 7 {} {0.0167708630402 0.167211909564 0.407905022027} 0 N17 17 0.0 1 7 {} {0.332614379953 0.349488872237 0.407890358992} 0 N18 18 0.0 1 7 {} {0.16662892 0.33326288 0.25684289} 7 N19 19 0.0 1 7 {} {0.333159385364 0.166501796363 0.413953867385} 0 N20 20 0.0 1 7 {} {0.166674656258 0.333315734676 0.359484500058} 0 N21 21 0.0 1 7 {} {0.33333244 0.16664919 0.31129208} 7 N22 22 0.0 1 7 {} {0.166917350182 0.33331558809 0.463300448889} 0 N23 23 0.0 1 7 {} {0.33328421 0.16654483 0.20733158} 7 N24 24 0.0 1 14 {} {0.296813953998 0.381249113987 0.457937837041} 0 Si1 25 0.0 1 14 {} {0.119245147784 0.415342337238 0.457677619049} 0 Si2 26 0.0 1 14 {} {0.0848708044071 0.203674313047 0.45767071006} 0 Si3 27 0.0 1 14 {} {0.20360839 0.11880547 0.21302831} 7 Si4 28 0.0 1 14 {} {0.38101959 0.08461255 0.21303903} 7 Si5 29 0.0 1 14 {} {0.41519436 0.29620782 0.21305766} 7 Si6 30 0.0 1 14 {} {0.297548334912 0.386525374271 0.359529251582} 0 Si7 31 0.0 1 14 {} {0.113664361164 0.411124790117 0.359496647011} 0 Si8 32 0.0 1 14 {} {0.0888773950279 0.202517745174 0.359505663985} 0 Si9 33 0.0 1 14 {} {0.20248645 0.11363101 0.3112823} 7 Si10 34 0.0 1 14 {} {0.38633728 0.08881698 0.31129389} 7 Si11 35 0.0 1 14 {} {0.41115068 0.29748595 0.31130465} 7 Si12 36 0.0 1 14 {} {0.29773245 0.3860403 0.26125156} 7 Si13 37 0.0 1 14 {} {0.11384716 0.41158546 0.26124145} 7 Si14 38 0.0 1 14 {} {0.08832077 0.20216634 0.26122914} 7 Si15 39 0.0 1 14 {} {0.201996459286 0.113669718985 0.409518899296} 0 Si16 40 0.0 1 14 {} {0.38610048843 0.0883445105896 0.409548027759} 0 Si17 41 0.0 1 14 {} {0.41121646701 0.297596002718 0.409323762709} 0 Si18 42 0.0 1 1 {} {0.345283312091 0.0462230379153 0.484260363591} 0 H1 43 0.0 1 1 {} {0.453900087804 0.299427322039 0.484370950279} 0 H2 44 0.0 1 1 {} {0.199762774211 0.153509239546 0.484344464667} 0 H3 45 0.0 1 1 {} {0.15045792 0.45312075 0.18607633} 7 H4 46 0.0 1 1 {} {0.04664564 0.19723742 0.18607631} 7 H5 47 0.0 1 1 {} {0.3020805 0.34863227 0.18617208} 7 H6 48 0.0 1 1 {} {0.16730753 0.15323289 0.17434984} 7 H7 49 0.0 1 1 {} {0.34661296 0.01383654 0.17438726} 7 H8 50 0.0 1 1 {} {0.48594786 0.3325384 0.17439503} 7 H9 51 0.0 1 7 {} {0.351567981941 0.511306469244 0.456401414904} 0 N25 52 0.0 1 7 {} {0.488800268061 0.839473455754 0.456233997164} 0 N26 53 0.0 1 7 {} {0.160839323833 0.649193166442 0.456165520123} 0 N27 54 0.0 1 7 {} {0.14861411 0.98860109 0.2146175} 7 N28 55 0.0 1 7 {} {0.01123797 0.65988932 0.21462446} 7 N29 56 0.0 1 7 {} {0.33989775 0.85113316 0.21464689} 7 N30 57 0.0 1 7 {} {0.352193526774 0.517938395861 0.360388026639} 0 N31 58 0.0 1 7 {} {0.48223386319 0.834335126257 0.360224679306} 0 N32 59 0.0 1 7 {} {0.165876833126 0.647982649708 0.360232721678} 0 N33 60 0.0 1 7 {} {0.14779532 0.98217247 0.31054747} 7 N34 61 0.0 1 7 {} {0.01779295 0.66558934 0.31055009} 7 N35 62 0.0 1 7 {} {0.33437158 0.85216447 0.31057808} 7 N36 63 0.0 1 7 {} {0.34922017 0.51678313 0.26288191} 7 N37 64 0.0 1 7 {} {0.48311296 0.83233676 0.26287913} 7 N38 65 0.0 1 7 {} {0.16757642 0.65068941 0.2628531} 7 N39 66 0.0 1 7 {} {0.150369874906 0.982984158135 0.4079786181} 0 N40 67 0.0 1 7 {} {0.0170416465545 0.667059346242 0.407991243149} 0 N41 68 0.0 1 7 {} {0.333043881477 0.849865928725 0.40801067363} 0 N42 69 0.0 1 7 {} {0.16662892 0.83326288 0.25684289} 7 N43 70 0.0 1 7 {} {0.333574742371 0.666727867332 0.413975031862} 0 N44 71 0.0 1 7 {} {0.166717668938 0.833298440361 0.359559287896} 0 N45 72 0.0 1 7 {} {0.33333244 0.66664919 0.31129208} 7 N46 73 0.0 1 7 {} {0.166827151429 0.83334096464 0.463539240275} 0 N47 74 0.0 1 7 {} {0.33328421 0.66654483 0.20733158} 7 N48 75 0.0 1 14 {} {0.296544559679 0.881288197484 0.457837743246} 0 Si19 76 0.0 1 14 {} {0.118708255068 0.914966010292 0.457804658696} 0 Si20 77 0.0 1 14 {} {0.0849698263111 0.703477607042 0.457871614899} 0 Si21 78 0.0 1 14 {} {0.20360839 0.61880547 0.21302831} 7 Si22 79 0.0 1 14 {} {0.38101959 0.58461255 0.21303903} 7 Si23 80 0.0 1 14 {} {0.41519436 0.79620782 0.21305766} 7 Si24 81 0.0 1 14 {} {0.29755248766 0.886344110708 0.35955650573} 0 Si25 82 0.0 1 14 {} {0.113597929679 0.91102223791 0.35952799047} 0 Si26 83 0.0 1 14 {} {0.0889581448447 0.702438682945 0.359525634177} 0 Si27 84 0.0 1 14 {} {0.20248645 0.61363101 0.3112823} 7 Si28 85 0.0 1 14 {} {0.38633728 0.58881698 0.31129389} 7 Si29 86 0.0 1 14 {} {0.41115068 0.79748595 0.31130465} 7 Si30 87 0.0 1 14 {} {0.29773245 0.8860403 0.26125156} 7 Si31 88 0.0 1 14 {} {0.11384716 0.91158546 0.26124145} 7 Si32 89 0.0 1 14 {} {0.08832077 0.70216634 0.26122914} 7 Si33 90 0.0 1 14 {} {0.202544036098 0.613950940767 0.409521716138} 0 Si34 91 0.0 1 14 {} {0.386383580398 0.588354659181 0.409841429583} 0 Si35 92 0.0 1 14 {} {0.41179923844 0.797759351865 0.409577348431} 0 Si36 93 0.0 1 1 {} {0.35323231259 0.54601044166 0.485759311521} 0 H10 94 0.0 1 1 {} {0.453810127825 0.799498120598 0.484337882321} 0 H11 95 0.0 1 1 {} {0.200402749877 0.653651779809 0.48433396918} 0 H12 96 0.0 1 1 {} {0.15045792 0.95312075 0.18607633} 7 H13 97 0.0 1 1 {} {0.04664564 0.69723742 0.18607631} 7 H14 98 0.0 1 1 {} {0.3020805 0.84863227 0.18617208} 7 H15 99 0.0 1 1 {} {0.16730753 0.65323289 0.17434984} 7 H16 100 0.0 1 1 {} {0.34661295 0.51383654 0.17438726} 7 H17 101 0.0 1 1 {} {0.48594786 0.8325384 0.17439503} 7 H18 102 0.0 1 7 {} {0.850854538031 0.0113382383394 0.456157392727} 0 N49 103 0.0 1 7 {} {0.98895799603 0.339581091776 0.45617007674} 0 N50 104 0.0 1 7 {} {0.660474420689 0.149274553516 0.456257366162} 0 N51 105 0.0 1 7 {} {0.64861411 0.48860109 0.2146175} 7 N52 106 0.0 1 7 {} {0.51123797 0.15988932 0.21462446} 7 N53 107 0.0 1 7 {} {0.83989775 0.35113316 0.21464689} 7 N54 108 0.0 1 7 {} {0.851985958626 0.0177375126604 0.360248737313} 0 N55 109 0.0 1 7 {} {0.982206416392 0.334239922927 0.360252569603} 0 N56 110 0.0 1 7 {} {0.665690522608 0.1477657897 0.360276151719} 0 N57 111 0.0 1 7 {} {0.64779532 0.48217247 0.31054747} 7 N58 112 0.0 1 7 {} {0.51779295 0.16558934 0.31055009} 7 N59 113 0.0 1 7 {} {0.83437158 0.35216447 0.31057808} 7 N60 114 0.0 1 7 {} {0.84922017 0.01678314 0.26288191} 7 N61 115 0.0 1 7 {} {0.98311296 0.33233676 0.26287913} 7 N62 116 0.0 1 7 {} {0.66757642 0.15068941 0.2628531} 7 N63 117 0.0 1 7 {} {0.649856442703 0.483037350337 0.407515951678} 0 N64 118 0.0 1 7 {} {0.516922436373 0.167359614611 0.40803923295} 0 N65 119 0.0 1 7 {} {0.833416150482 0.350353826191 0.408117303891} 0 N66 120 0.0 1 7 {} {0.66662892 0.33326288 0.25684289} 7 N67 121 0.0 1 7 {} {0.833306911096 0.166736221121 0.414044961341} 0 N68 122 0.0 1 7 {} {0.666811776916 0.333162168075 0.359577169349} 0 N69 123 0.0 1 7 {} {0.83333244 0.16664919 0.31129208} 7 N70 124 0.0 1 7 {} {0.667085789885 0.333938493093 0.463444015489} 0 N71 125 0.0 1 7 {} {0.83328421 0.16654483 0.20733158} 7 N72 126 0.0 1 14 {} {0.797142943195 0.382156317568 0.457874194545} 0 Si37 127 0.0 1 14 {} {0.619356183619 0.417316067088 0.458405585978} 0 Si38 128 0.0 1 14 {} {0.584717350316 0.203802655433 0.45785840605} 0 Si39 129 0.0 1 14 {} {0.70360839 0.11880547 0.21302831} 7 Si40 130 0.0 1 14 {} {0.88101959 0.08461255 0.21303903} 7 Si41 131 0.0 1 14 {} {0.91519436 0.29620782 0.21305766} 7 Si42 132 0.0 1 14 {} {0.797693682147 0.386540766905 0.359577294018} 0 Si43 133 0.0 1 14 {} {0.613566840195 0.410719987358 0.359401112086} 0 Si44 134 0.0 1 14 {} {0.588918309723 0.20241984232 0.359527639862} 0 Si45 135 0.0 1 14 {} {0.70248645 0.11363101 0.3112823} 7 Si46 136 0.0 1 14 {} {0.88633728 0.08881698 0.31129389} 7 Si47 137 0.0 1 14 {} {0.91115068 0.29748595 0.31130465} 7 Si48 138 0.0 1 14 {} {0.79773245 0.3860403 0.26125156} 7 Si49 139 0.0 1 14 {} {0.61384716 0.41158546 0.26124145} 7 Si50 140 0.0 1 14 {} {0.58832077 0.20216634 0.26122914} 7 Si51 141 0.0 1 14 {} {0.702187591197 0.113707863095 0.40959344752} 0 Si52 142 0.0 1 14 {} {0.886035274097 0.0883090755523 0.409534307547} 0 Si53 143 0.0 1 14 {} {0.911837622642 0.297849200813 0.409604513371} 0 Si54 144 0.0 1 1 {} {0.847011460446 0.0464747199334 0.484439588568} 0 H19 145 0.0 1 1 {} {0.954078343988 0.300524493008 0.484476429547} 0 H20 146 0.0 1 1 {} {0.701011492484 0.155146707932 0.484301422117} 0 H21 147 0.0 1 1 {} {0.65045792 0.45312075 0.18607633} 7 H22 148 0.0 1 1 {} {0.54664564 0.19723742 0.18607631} 7 H23 149 0.0 1 1 {} {0.8020805 0.34863227 0.18617208} 7 H24 150 0.0 1 1 {} {0.66730753 0.15323289 0.17434984} 7 H25 151 0.0 1 1 {} {0.84661296 0.01383654 0.17438726} 7 H26 152 0.0 1 1 {} {0.98594786 0.3325384 0.17439503} 7 H27 153 0.0 1 7 {} {0.850952489619 0.512262660461 0.456416950142} 0 N73 154 0.0 1 7 {} {0.988564854707 0.839345556777 0.456210955406} 0 N74 155 0.0 1 7 {} {0.659569344765 0.646899154546 0.456717457667} 0 N75 156 0.0 1 7 {} {0.64861411 0.98860109 0.2146175} 7 N76 157 0.0 1 7 {} {0.51123797 0.65988932 0.21462446} 7 N77 158 0.0 1 7 {} {0.83989775 0.85113316 0.21464689} 7 N78 159 0.0 1 7 {} {0.852261090591 0.517881172665 0.360204107268} 0 N79 160 0.0 1 7 {} {0.982184472764 0.834205972667 0.360253304423} 0 N80 161 0.0 1 7 {} {0.665964676168 0.648193442924 0.360322945398} 0 N81 162 0.0 1 7 {} {0.64779532 0.98217247 0.31054747} 7 N82 163 0.0 1 7 {} {0.51779295 0.66558934 0.31055009} 7 N83 164 0.0 1 7 {} {0.83437158 0.85216447 0.31057808} 7 N84 165 0.0 1 7 {} {0.84922017 0.51678313 0.26288191} 7 N85 166 0.0 1 7 {} {0.98311296 0.83233676 0.26287913} 7 N86 167 0.0 1 7 {} {0.66757642 0.65068941 0.2628531} 7 N87 168 0.0 1 7 {} {0.650336592393 0.982985143729 0.408051234003} 0 N88 169 0.0 1 7 {} {0.517171029935 0.667391640358 0.408157123834} 0 N89 170 0.0 1 7 {} {0.832650086953 0.849417563511 0.408026954798} 0 N90 171 0.0 1 7 {} {0.66662892 0.83326288 0.25684289} 7 N91 172 0.0 1 7 {} {0.833273192867 0.666548313064 0.413916114124} 0 N92 173 0.0 1 7 {} {0.666636207273 0.833342671974 0.359547399074} 0 N93 174 0.0 1 7 {} {0.83333244 0.66664919 0.31129208} 7 N94 175 0.0 1 7 {} {0.666860893438 0.832769281661 0.463544496094} 0 N95 176 0.0 1 7 {} {0.83328421 0.66654483 0.20733158} 7 N96 177 0.0 1 14 {} {0.796685514647 0.881126937374 0.457944553128} 0 Si55 178 0.0 1 14 {} {0.618993973468 0.91468023256 0.457812148169} 0 Si56 179 0.0 1 14 {} {0.585102187462 0.70289895468 0.458049236558} 0 Si57 180 0.0 1 14 {} {0.70360839 0.61880547 0.21302831} 7 Si58 181 0.0 1 14 {} {0.88101959 0.58461255 0.21303903} 7 Si59 182 0.0 1 14 {} {0.91519436 0.79620782 0.21305766} 7 Si60 183 0.0 1 14 {} {0.797423961059 0.886247228072 0.359577635248} 0 Si61 184 0.0 1 14 {} {0.613629435338 0.911111072414 0.359533501709} 0 Si62 185 0.0 1 14 {} {0.588848804283 0.70244550383 0.359601485993} 0 Si63 186 0.0 1 14 {} {0.70248645 0.61363101 0.3112823} 7 Si64 187 0.0 1 14 {} {0.88633728 0.58881698 0.31129389} 7 Si65 188 0.0 1 14 {} {0.91115068 0.79748595 0.31130465} 7 Si66 189 0.0 1 14 {} {0.79773245 0.8860403 0.26125156} 7 Si67 190 0.0 1 14 {} {0.61384716 0.91158546 0.26124145} 7 Si68 191 0.0 1 14 {} {0.58832077 0.70216634 0.26122914} 7 Si69 192 0.0 1 14 {} {0.702077492008 0.613466057107 0.409665587618} 0 Si70 193 0.0 1 14 {} {0.88628176254 0.588562549078 0.409504675456} 0 Si71 194 0.0 1 14 {} {0.911563128847 0.797582994747 0.409560767527} 0 Si72 195 0.0 1 1 {} {0.834992124783 0.544259103591 0.482895401817} 0 H28 196 0.0 1 1 {} {0.953323166655 0.800244941966 0.484459170118} 0 H29 197 0.0 1 1 {} {0.693730382108 0.644323606119 0.485632434406} 0 H30 198 0.0 1 1 {} {0.65045792 0.95312075 0.18607633} 7 H31 199 0.0 1 1 {} {0.54664564 0.69723742 0.18607631} 7 H32 200 0.0 1 1 {} {0.8020805 0.84863227 0.18617208} 7 H33 201 0.0 1 1 {} {0.66730753 0.65323289 0.17434984} 7 H34 202 0.0 1 1 {} {0.84661295 0.51383654 0.17438726} 7 H35 203 0.0 1 1 {} {0.98594786 0.8325384 0.17439503} 7 H36 204 0.0 1 14 {} {0.405479517335 0.489619549699 0.617251050873} 0 Si73 205 0.0 1 6 {} {0.516745037413 0.503035308645 0.585655736213} 0 C1 206 0.0 1 14 {} {0.625344090408 0.519466835186 0.621494865201} 0 Si74 207 0.0 1 6 {} {0.64001189824 0.578893370283 0.678719063585} 0 C2 208 0.0 1 14 {} {0.546598244862 0.621562794626 0.695227655921} 0 Si75 209 0.0 1 6 {} {0.448443069802 0.603956227664 0.652964055905} 0 C3 210 0.0 1 8 {} {0.612891290673 0.406209261643 0.631819779176} 0 O1 211 0.0 1 8 {} {0.478208173297 0.562351824083 0.739870154948} 0 O2 212 0.0 1 8 {} {0.358465319632 0.391592571075 0.652103763819} 0 O3 213 0.0 1 8 {} {0.622942439212 0.744755281663 0.706156480859} 0 O4 214 0.0 1 8 {} {0.726307665393 0.591395956175 0.589736987856} 0 O5 215 0.0 1 8 {} {0.318004494243 0.477147694647 0.580338512704} 0 O6 216 0.0 1 6 {} {0.224951360849 0.471871010084 0.594202354101} 0 C4 217 0.0 1 6 {} {0.135779132134 0.364260884396 0.592071589171} 0 C5 218 0.0 1 1 {} {0.232696736498 0.502550113758 0.628287531593} 0 H37 219 0.0 1 1 {} {0.211941065779 0.521473276292 0.571652110376} 0 H38 220 0.0 1 1 {} {0.0651138582871 0.363775111665 0.600544869599} 0 H39 221 0.0 1 1 {} {0.145519114564 0.314762189113 0.615815572919} 0 H40 222 0.0 1 1 {} {0.128054018015 0.332857816328 0.558364720983} 0 H41 223 0.0 1 6 {} {0.505521591499 0.582113712714 0.785813025893} 0 C6 224 0.0 1 6 {} {0.414582379596 0.567565838461 0.812649333335} 0 C7 225 0.0 1 1 {} {0.530211574518 0.529150700266 0.797702949438} 0 H42 226 0.0 1 1 {} {0.570195152456 0.659939010028 0.790141991198} 0 H43 227 0.0 1 1 {} {0.433419441887 0.57962022331 0.848370394985} 0 H44 228 0.0 1 1 {} {0.350419816422 0.490183875707 0.808100697546} 0 H45 229 0.0 1 1 {} {0.390361382155 0.621344206667 0.801982262353} 0 H46 230 0.0 1 6 {} {0.655155327411 0.519637328902 0.717528758421} 0 C8 231 0.0 1 6 {} {0.756460308654 0.521343360868 0.716733909592} 0 C9 232 0.0 1 1 {} {0.650002835753 0.551841824174 0.749674308632} 0 H47 233 0.0 1 1 {} {0.592345602168 0.440554653402 0.717347002878} 0 H48 234 0.0 1 1 {} {0.763471775555 0.481166817444 0.745846042246} 0 H49 235 0.0 1 1 {} {0.820747388696 0.599731526434 0.717775947699} 0 H50 236 0.0 1 1 {} {0.763948919578 0.484358417418 0.686658990581} 0 H51 237 0.0 1 6 {} {0.83095782307 0.64209377984 0.602267909985} 0 C10 238 0.0 1 6 {} {0.880460083436 0.578192332084 0.593747875943} 0 C11 239 0.0 1 1 {} {0.869048710117 0.712581554755 0.582468988668} 0 H52 240 0.0 1 1 {} {0.839703639602 0.664756163484 0.63770794253} 0 H53 241 0.0 1 1 {} {0.962046820399 0.622384467768 0.601442816204} 0 H54 242 0.0 1 1 {} {0.872631081556 0.554715557831 0.558641488876} 0 H55 243 0.0 1 1 {} {0.846447132884 0.509631031613 0.614627426439} 0 H56 244 0.0 1 6 {} {0.587256518413 0.813846077356 0.715519581328} 0 C12 245 0.0 1 6 {} {0.677365213342 0.920193503341 0.720387619986} 0 C13 246 0.0 1 1 {} {0.537158139208 0.811511584783 0.688259607392} 0 H57 247 0.0 1 1 {} {0.541341378854 0.790861820829 0.746400400118} 0 H58 248 0.0 1 1 {} {0.651621904292 0.974725155828 0.727377083616} 0 H59 249 0.0 1 1 {} {0.72260302459 0.943655769396 0.689592905422} 0 H60 250 0.0 1 1 {} {0.726735409155 0.92343291221 0.747857919686} 0 H61 251 0.0 1 6 {} {0.604262586226 0.334004252865 0.599053891021} 0 C14 252 0.0 1 6 {} {0.601306702681 0.243898283475 0.622203449583} 0 C15 253 0.0 1 1 {} {0.534311962489 0.308584230085 0.579210532498} 0 H62 254 0.0 1 1 {} {0.668685699819 0.369507293001 0.575553105259} 0 H63 255 0.0 1 1 {} {0.593723212039 0.186975857161 0.597540901184} 0 H64 256 0.0 1 1 {} {0.536644692664 0.207816181065 0.645305598346} 0 H65 257 0.0 1 1 {} {0.671201160586 0.267847695592 0.641430959214} 0 H66 258 0.0 1 6 {} {0.332658059647 0.290403587975 0.639893105232} 0 C16 259 0.0 1 6 {} {0.251391483828 0.214689214068 0.671002576473} 0 C17 260 0.0 1 1 {} {0.305700889808 0.27456765578 0.604962878721} 0 H67 261 0.0 1 1 {} {0.401577583758 0.28380512545 0.642149048143} 0 H68 262 0.0 1 1 {} {0.276782462039 0.23141190976 0.705852347629} 0 H69 263 0.0 1 1 {} {0.234861129681 0.137207079273 0.663168391823} 0 H70 264 0.0 1 1 {} {0.180671787154 0.217193244559 0.667828112573} 0 H71 265 0.0 1 1 {} {0.543974763211 0.569688007718 0.563633092535} 0 H72 266 0.0 1 1 {} {0.494780319217 0.437847166649 0.563224476367} 0 H73 267 0.0 1 1 {} {0.710758829882 0.653343909314 0.675949371059} 0 H74 268 0.0 1 1 {} {0.480511617142 0.670140049537 0.630377883794} 0 H75 269 0.0 1 1 {} {0.384783904656 0.60263479665 0.671028346652} 0 H76 270 0.0 1 1 {} {0.332617764075 0.345509842924 0.496230998396} 0 H77 271 0.0 1 1 {} {0.153288333671 0.486173885734 0.496206420107} 0 H155 272 0.0 1 1 {} {0.0143200623455 0.167824953838 0.496443458978} 0 H234 273 0.0 1 1 {} {0.332963971878 0.847026539806 0.496537427008} 0 H314 274 0.0 1 1 {} {0.153259440125 0.985731991741 0.496490044165} 0 H395 275 0.0 1 1 {} {0.0146065045441 0.667345055352 0.496560983071} 0 H477 276 0.0 1 1 {} {0.8329806038 0.347108830271 0.496521602231} 0 H560 277 0.0 1 1 {} {0.514490379853 0.167915839261 0.496718183497} 0 H644 278 0.0 1 1 {} {0.833477268542 0.847430585541 0.496652884298} 0 H729 279 0.0 1 1 {} {0.653545508152 0.985299668769 0.496516088428} 0 H815 280 0.0 1 1 {} {0.514466490228 0.667271260743 0.496783897204} 0 H902 281 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} {15.22006 15.2200599938 30 90 90 120.000000013} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{15.22006 0 0} {-7.61003 13.1809586 0} {0 0 30}} {{0.0657027633268 0 0} {0.0379335081137 0.0758670162275 0} {0 0 0.0333333333333}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 40 0 0 0 42 0 0 0 75 0 0 0 41 1 0 0 43 1 0 0 127 1 0 0 26 2 0 0 39 2 0 0 44 2 0 0 37 3 0 0 45 3 0 0 78 3 0 0 38 4 0 0 46 4 0 0 130 4 0 0 29 5 0 0 36 5 0 0 47 5 0 0 34 6 0 0 40 6 0 0 81 6 0 0 35 7 0 0 41 7 0 0 133 7 0 0 32 8 0 0 33 8 0 0 39 8 0 0 31 9 0 0 37 9 0 0 84 9 0 0 32 10 0 0 38 10 0 0 136 10 0 0 30 11 0 0 35 11 0 0 36 11 0 0 28 12 0 0 34 12 0 0 87 12 0 0 29 13 0 0 35 13 0 0 139 13 0 0 27 14 0 0 33 14 0 0 38 14 0 0 25 15 0 0 31 15 0 0 90 15 0 0 26 16 0 0 32 16 0 0 142 16 0 0 24 17 0 0 30 17 0 0 41 17 0 0 36 18 0 0 37 18 0 0 38 18 0 0 39 19 0 0 40 19 0 0 41 19 0 0 30 20 0 0 31 20 0 0 32 20 0 0 33 21 0 0 34 21 0 0 35 21 0 0 24 22 0 0 25 22 0 0 26 22 0 0 27 23 0 0 28 23 0 0 29 23 0 0 51 24 0 0 270 24 0 0 103 25 0 0 271 25 0 0 272 26 0 0 48 27 0 0 54 27 0 0 49 28 0 0 106 28 0 0 50 29 0 0 57 30 0 0 109 31 0 0 60 33 0 0 112 34 0 0 63 36 0 0 115 37 0 0 66 39 0 0 118 40 0 0 91 51 0 0 93 51 0 0 92 52 0 0 94 52 0 0 178 52 0 0 77 53 0 0 90 53 0 0 95 53 0 0 88 54 0 0 96 54 0 0 89 55 0 0 97 55 0 0 181 55 0 0 80 56 0 0 87 56 0 0 98 56 0 0 85 57 0 0 91 57 0 0 86 58 0 0 92 58 0 0 184 58 0 0 83 59 0 0 84 59 0 0 90 59 0 0 82 60 0 0 88 60 0 0 83 61 0 0 89 61 0 0 187 61 0 0 81 62 0 0 86 62 0 0 87 62 0 0 79 63 0 0 85 63 0 0 80 64 0 0 86 64 0 0 190 64 0 0 78 65 0 0 84 65 0 0 89 65 0 0 76 66 0 0 82 66 0 0 77 67 0 0 83 67 0 0 193 67 0 0 75 68 0 0 81 68 0 0 92 68 0 0 87 69 0 0 88 69 0 0 89 69 0 0 90 70 0 0 91 70 0 0 92 70 0 0 81 71 0 0 82 71 0 0 83 71 0 0 84 72 0 0 85 72 0 0 86 72 0 0 75 73 0 0 76 73 0 0 77 73 0 0 78 74 0 0 79 74 0 0 80 74 0 0 273 75 0 0 154 76 0 0 274 76 0 0 275 77 0 0 99 78 0 0 100 79 0 0 157 79 0 0 101 80 0 0 160 82 0 0 163 85 0 0 166 88 0 0 169 91 0 0 142 102 0 0 144 102 0 0 177 102 0 0 143 103 0 0 145 103 0 0 128 104 0 0 141 104 0 0 146 104 0 0 139 105 0 0 147 105 0 0 180 105 0 0 140 106 0 0 148 106 0 0 131 107 0 0 138 107 0 0 149 107 0 0 136 108 0 0 142 108 0 0 183 108 0 0 137 109 0 0 143 109 0 0 134 110 0 0 135 110 0 0 141 110 0 0 133 111 0 0 139 111 0 0 186 111 0 0 134 112 0 0 140 112 0 0 132 113 0 0 137 113 0 0 138 113 0 0 130 114 0 0 136 114 0 0 189 114 0 0 131 115 0 0 137 115 0 0 129 116 0 0 135 116 0 0 140 116 0 0 127 117 0 0 133 117 0 0 192 117 0 0 128 118 0 0 134 118 0 0 126 119 0 0 132 119 0 0 143 119 0 0 138 120 0 0 139 120 0 0 140 120 0 0 141 121 0 0 142 121 0 0 143 121 0 0 132 122 0 0 133 122 0 0 134 122 0 0 135 123 0 0 136 123 0 0 137 123 0 0 126 124 0 0 127 124 0 0 128 124 0 0 129 125 0 0 130 125 0 0 131 125 0 0 153 126 0 0 276 126 0 0 277 128 0 0 150 129 0 0 156 129 0 0 151 130 0 0 152 131 0 0 159 132 0 0 162 135 0 0 165 138 0 0 168 141 0 0 193 153 0 0 195 153 0 0 194 154 0 0 196 154 0 0 179 155 0 0 192 155 0 0 197 155 0 0 190 156 0 0 198 156 0 0 191 157 0 0 199 157 0 0 182 158 0 0 189 158 0 0 200 158 0 0 187 159 0 0 193 159 0 0 188 160 0 0 194 160 0 0 185 161 0 0 186 161 0 0 192 161 0 0 184 162 0 0 190 162 0 0 185 163 0 0 191 163 0 0 183 164 0 0 188 164 0 0 189 164 0 0 181 165 0 0 187 165 0 0 182 166 0 0 188 166 0 0 180 167 0 0 186 167 0 0 191 167 0 0 178 168 0 0 184 168 0 0 179 169 0 0 185 169 0 0 177 170 0 0 183 170 0 0 194 170 0 0 189 171 0 0 190 171 0 0 191 171 0 0 192 172 0 0 193 172 0 0 194 172 0 0 183 173 0 0 184 173 0 0 185 173 0 0 186 174 0 0 187 174 0 0 188 174 0 0 177 175 0 0 178 175 0 0 179 175 0 0 180 176 0 0 181 176 0 0 182 176 0 0 278 177 0 0 279 178 0 0 280 179 0 0 201 180 0 0 202 181 0 0 203 182 0 0 205 204 0 0 209 204 0 0 212 204 0 0 215 204 0 0 206 205 0 0 265 205 0 0 266 205 0 0 207 206 0 0 210 206 0 0 214 206 0 0 208 207 0 0 230 207 0 0 267 207 0 0 209 208 0 0 211 208 0 0 213 208 0 0 268 209 0 0 269 209 0 0 251 210 0 0 223 211 0 0 258 212 0 0 244 213 0 0 237 214 0 0 216 215 0 0 217 216 0 0 218 216 0 0 219 216 0 0 220 217 0 0 221 217 0 0 222 217 0 0 224 223 0 0 225 223 0 0 226 223 0 0 227 224 0 0 228 224 0 0 229 224 0 0 231 230 0 0 232 230 0 0 233 230 0 0 234 231 0 0 235 231 0 0 236 231 0 0 238 237 0 0 239 237 0 0 240 237 0 0 241 238 0 0 242 238 0 0 243 238 0 0 245 244 0 0 246 244 0 0 247 244 0 0 248 245 0 0 249 245 0 0 250 245 0 0 252 251 0 0 253 251 0 0 254 251 0 0 255 252 0 0 256 252 0 0 257 252 0 0 259 258 0 0 260 258 0 0 261 258 0 0 262 259 0 0 263 259 0 0 264 259 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 40 0 {0 0 0} 0 1 42 0 {0 0 0} 0 2 75 0 {0 1 0} 0 3 41 1 {0 0 0} 0 4 43 1 {0 0 0} 0 5 127 1 {0 0 0} 0 6 26 2 {0 0 0} 0 7 39 2 {0 0 0} 0 8 44 2 {0 0 0} 0 9 37 3 {0 0 0} 0 10 45 3 {0 0 0} 0 11 78 3 {0 0 0} 0 12 38 4 {0 0 0} 0 13 46 4 {0 0 0} 0 14 130 4 {1 0 0} 0 15 29 5 {0 0 0} 0 16 36 5 {0 0 0} 0 17 47 5 {0 0 0} 0 18 34 6 {0 0 0} 0 19 40 6 {0 0 0} 0 20 81 6 {0 1 0} 0 21 35 7 {0 0 0} 0 22 41 7 {0 0 0} 0 23 133 7 {0 0 0} 0 24 32 8 {0 0 0} 0 25 33 8 {0 0 0} 0 26 39 8 {0 0 0} 0 27 31 9 {0 0 0} 0 28 37 9 {0 0 0} 0 29 84 9 {0 0 0} 0 30 32 10 {0 0 0} 0 31 38 10 {0 0 0} 0 32 136 10 {1 0 0} 0 33 30 11 {0 0 0} 0 34 35 11 {0 0 0} 0 35 36 11 {0 0 0} 0 36 28 12 {0 0 0} 0 37 34 12 {0 0 0} 0 38 87 12 {0 1 0} 0 39 29 13 {0 0 0} 0 40 35 13 {0 0 0} 0 41 139 13 {0 0 0} 0 42 27 14 {0 0 0} 0 43 33 14 {0 0 0} 0 44 38 14 {0 0 0} 0 45 25 15 {0 0 0} 0 46 31 15 {0 0 0} 0 47 90 15 {0 0 0} 0 48 26 16 {0 0 0} 0 49 32 16 {0 0 0} 0 50 142 16 {1 0 0} 0 51 24 17 {0 0 0} 0 52 30 17 {0 0 0} 0 53 41 17 {0 0 0} 0 54 36 18 {0 0 0} 0 55 37 18 {0 0 0} 0 56 38 18 {0 0 0} 0 57 39 19 {0 0 0} 0 58 40 19 {0 0 0} 0 59 41 19 {0 0 0} 0 60 30 20 {0 0 0} 0 61 31 20 {0 0 0} 0 62 32 20 {0 0 0} 0 63 33 21 {0 0 0} 0 64 34 21 {0 0 0} 0 65 35 21 {0 0 0} 0 66 24 22 {0 0 0} 0 67 25 22 {0 0 0} 0 68 26 22 {0 0 0} 0 69 27 23 {0 0 0} 0 70 28 23 {0 0 0} 0 71 29 23 {0 0 0} 0 72 51 24 {0 0 0} 0 73 270 24 {0 0 0} 0 74 103 25 {1 0 0} 0 75 271 25 {0 0 0} 0 76 272 26 {0 0 0} 0 77 48 27 {0 0 0} 0 78 54 27 {0 1 0} 0 79 49 28 {0 0 0} 0 80 106 28 {0 0 0} 0 81 50 29 {0 0 0} 0 82 57 30 {0 0 0} 0 83 109 31 {1 0 0} 0 84 60 33 {0 1 0} 0 85 112 34 {0 0 0} 0 86 63 36 {0 0 0} 0 87 115 37 {1 0 0} 0 88 66 39 {0 1 0} 0 89 118 40 {0 0 0} 0 90 91 51 {0 0 0} 0 91 93 51 {0 0 0} 0 92 92 52 {0 0 0} 0 93 94 52 {0 0 0} 0 94 178 52 {0 0 0} 0 95 77 53 {0 0 0} 0 96 90 53 {0 0 0} 0 97 95 53 {0 0 0} 0 98 88 54 {0 0 0} 0 99 96 54 {0 0 0} 0 100 89 55 {0 0 0} 0 101 97 55 {0 0 0} 0 102 181 55 {1 0 0} 0 103 80 56 {0 0 0} 0 104 87 56 {0 0 0} 0 105 98 56 {0 0 0} 0 106 85 57 {0 0 0} 0 107 91 57 {0 0 0} 0 108 86 58 {0 0 0} 0 109 92 58 {0 0 0} 0 110 184 58 {0 0 0} 0 111 83 59 {0 0 0} 0 112 84 59 {0 0 0} 0 113 90 59 {0 0 0} 0 114 82 60 {0 0 0} 0 115 88 60 {0 0 0} 0 116 83 61 {0 0 0} 0 117 89 61 {0 0 0} 0 118 187 61 {1 0 0} 0 119 81 62 {0 0 0} 0 120 86 62 {0 0 0} 0 121 87 62 {0 0 0} 0 122 79 63 {0 0 0} 0 123 85 63 {0 0 0} 0 124 80 64 {0 0 0} 0 125 86 64 {0 0 0} 0 126 190 64 {0 0 0} 0 127 78 65 {0 0 0} 0 128 84 65 {0 0 0} 0 129 89 65 {0 0 0} 0 130 76 66 {0 0 0} 0 131 82 66 {0 0 0} 0 132 77 67 {0 0 0} 0 133 83 67 {0 0 0} 0 134 193 67 {1 0 0} 0 135 75 68 {0 0 0} 0 136 81 68 {0 0 0} 0 137 92 68 {0 0 0} 0 138 87 69 {0 0 0} 0 139 88 69 {0 0 0} 0 140 89 69 {0 0 0} 0 141 90 70 {0 0 0} 0 142 91 70 {0 0 0} 0 143 92 70 {0 0 0} 0 144 81 71 {0 0 0} 0 145 82 71 {0 0 0} 0 146 83 71 {0 0 0} 0 147 84 72 {0 0 0} 0 148 85 72 {0 0 0} 0 149 86 72 {0 0 0} 0 150 75 73 {0 0 0} 0 151 76 73 {0 0 0} 0 152 77 73 {0 0 0} 0 153 78 74 {0 0 0} 0 154 79 74 {0 0 0} 0 155 80 74 {0 0 0} 0 156 273 75 {0 0 0} 0 157 154 76 {1 0 0} 0 158 274 76 {0 0 0} 0 159 275 77 {0 0 0} 0 160 99 78 {0 0 0} 0 161 100 79 {0 0 0} 0 162 157 79 {0 0 0} 0 163 101 80 {0 0 0} 0 164 160 82 {1 0 0} 0 165 163 85 {0 0 0} 0 166 166 88 {1 0 0} 0 167 169 91 {0 0 0} 0 168 142 102 {0 0 0} 0 169 144 102 {0 0 0} 0 170 177 102 {0 1 0} 0 171 143 103 {0 0 0} 0 172 145 103 {0 0 0} 0 173 128 104 {0 0 0} 0 174 141 104 {0 0 0} 0 175 146 104 {0 0 0} 0 176 139 105 {0 0 0} 0 177 147 105 {0 0 0} 0 178 180 105 {0 0 0} 0 179 140 106 {0 0 0} 0 180 148 106 {0 0 0} 0 181 131 107 {0 0 0} 0 182 138 107 {0 0 0} 0 183 149 107 {0 0 0} 0 184 136 108 {0 0 0} 0 185 142 108 {0 0 0} 0 186 183 108 {0 1 0} 0 187 137 109 {0 0 0} 0 188 143 109 {0 0 0} 0 189 134 110 {0 0 0} 0 190 135 110 {0 0 0} 0 191 141 110 {0 0 0} 0 192 133 111 {0 0 0} 0 193 139 111 {0 0 0} 0 194 186 111 {0 0 0} 0 195 134 112 {0 0 0} 0 196 140 112 {0 0 0} 0 197 132 113 {0 0 0} 0 198 137 113 {0 0 0} 0 199 138 113 {0 0 0} 0 200 130 114 {0 0 0} 0 201 136 114 {0 0 0} 0 202 189 114 {0 1 0} 0 203 131 115 {0 0 0} 0 204 137 115 {0 0 0} 0 205 129 116 {0 0 0} 0 206 135 116 {0 0 0} 0 207 140 116 {0 0 0} 0 208 127 117 {0 0 0} 0 209 133 117 {0 0 0} 0 210 192 117 {0 0 0} 0 211 128 118 {0 0 0} 0 212 134 118 {0 0 0} 0 213 126 119 {0 0 0} 0 214 132 119 {0 0 0} 0 215 143 119 {0 0 0} 0 216 138 120 {0 0 0} 0 217 139 120 {0 0 0} 0 218 140 120 {0 0 0} 0 219 141 121 {0 0 0} 0 220 142 121 {0 0 0} 0 221 143 121 {0 0 0} 0 222 132 122 {0 0 0} 0 223 133 122 {0 0 0} 0 224 134 122 {0 0 0} 0 225 135 123 {0 0 0} 0 226 136 123 {0 0 0} 0 227 137 123 {0 0 0} 0 228 126 124 {0 0 0} 0 229 127 124 {0 0 0} 0 230 128 124 {0 0 0} 0 231 129 125 {0 0 0} 0 232 130 125 {0 0 0} 0 233 131 125 {0 0 0} 0 234 153 126 {0 0 0} 0 235 276 126 {0 0 0} 0 236 277 128 {0 0 0} 0 237 150 129 {0 0 0} 0 238 156 129 {0 1 0} 0 239 151 130 {0 0 0} 0 240 152 131 {0 0 0} 0 241 159 132 {0 0 0} 0 242 162 135 {0 1 0} 0 243 165 138 {0 0 0} 0 244 168 141 {0 1 0} 0 245 193 153 {0 0 0} 0 246 195 153 {0 0 0} 0 247 194 154 {0 0 0} 0 248 196 154 {0 0 0} 0 249 179 155 {0 0 0} 0 250 192 155 {0 0 0} 0 251 197 155 {0 0 0} 0 252 190 156 {0 0 0} 0 253 198 156 {0 0 0} 0 254 191 157 {0 0 0} 0 255 199 157 {0 0 0} 0 256 182 158 {0 0 0} 0 257 189 158 {0 0 0} 0 258 200 158 {0 0 0} 0 259 187 159 {0 0 0} 0 260 193 159 {0 0 0} 0 261 188 160 {0 0 0} 0 262 194 160 {0 0 0} 0 263 185 161 {0 0 0} 0 264 186 161 {0 0 0} 0 265 192 161 {0 0 0} 0 266 184 162 {0 0 0} 0 267 190 162 {0 0 0} 0 268 185 163 {0 0 0} 0 269 191 163 {0 0 0} 0 270 183 164 {0 0 0} 0 271 188 164 {0 0 0} 0 272 189 164 {0 0 0} 0 273 181 165 {0 0 0} 0 274 187 165 {0 0 0} 0 275 182 166 {0 0 0} 0 276 188 166 {0 0 0} 0 277 180 167 {0 0 0} 0 278 186 167 {0 0 0} 0 279 191 167 {0 0 0} 0 280 178 168 {0 0 0} 0 281 184 168 {0 0 0} 0 282 179 169 {0 0 0} 0 283 185 169 {0 0 0} 0 284 177 170 {0 0 0} 0 285 183 170 {0 0 0} 0 286 194 170 {0 0 0} 0 287 189 171 {0 0 0} 0 288 190 171 {0 0 0} 0 289 191 171 {0 0 0} 0 290 192 172 {0 0 0} 0 291 193 172 {0 0 0} 0 292 194 172 {0 0 0} 0 293 183 173 {0 0 0} 0 294 184 173 {0 0 0} 0 295 185 173 {0 0 0} 0 296 186 174 {0 0 0} 0 297 187 174 {0 0 0} 0 298 188 174 {0 0 0} 0 299 177 175 {0 0 0} 0 300 178 175 {0 0 0} 0 301 179 175 {0 0 0} 0 302 180 176 {0 0 0} 0 303 181 176 {0 0 0} 0 304 182 176 {0 0 0} 0 305 278 177 {0 0 0} 0 306 279 178 {0 0 0} 0 307 280 179 {0 0 0} 0 308 201 180 {0 0 0} 0 309 202 181 {0 0 0} 0 310 203 182 {0 0 0} 0 311 205 204 {0 0 0} 0 312 209 204 {0 0 0} 0 313 212 204 {0 0 0} 0 314 215 204 {0 0 0} 0 315 206 205 {0 0 0} 0 316 265 205 {0 0 0} 0 317 266 205 {0 0 0} 0 318 207 206 {0 0 0} 0 319 210 206 {0 0 0} 0 320 214 206 {0 0 0} 0 321 208 207 {0 0 0} 0 322 230 207 {0 0 0} 0 323 267 207 {0 0 0} 0 324 209 208 {0 0 0} 0 325 211 208 {0 0 0} 0 326 213 208 {0 0 0} 0 327 268 209 {0 0 0} 0 328 269 209 {0 0 0} 0 329 251 210 {0 0 0} 0 330 223 211 {0 0 0} 0 331 258 212 {0 0 0} 0 332 244 213 {0 0 0} 0 333 237 214 {0 0 0} 0 334 216 215 {0 0 0} 0 335 217 216 {0 0 0} 0 336 218 216 {0 0 0} 0 337 219 216 {0 0 0} 0 338 220 217 {0 0 0} 0 339 221 217 {0 0 0} 0 340 222 217 {0 0 0} 0 341 224 223 {0 0 0} 0 342 225 223 {0 0 0} 0 343 226 223 {0 0 0} 0 344 227 224 {0 0 0} 0 345 228 224 {0 0 0} 0 346 229 224 {0 0 0} 0 347 231 230 {0 0 0} 0 348 232 230 {0 0 0} 0 349 233 230 {0 0 0} 0 350 234 231 {0 0 0} 0 351 235 231 {0 0 0} 0 352 236 231 {0 0 0} 0 353 238 237 {0 0 0} 0 354 239 237 {0 0 0} 0 355 240 237 {0 0 0} 0 356 241 238 {0 0 0} 0 357 242 238 {0 0 0} 0 358 243 238 {0 0 0} 0 359 245 244 {0 0 0} 0 360 246 244 {0 0 0} 0 361 247 244 {0 0 0} 0 362 248 245 {0 0 0} 0 363 249 245 {0 0 0} 0 364 250 245 {0 0 0} 0 365 252 251 {0 0 0} 0 366 253 251 {0 0 0} 0 367 254 251 {0 0 0} 0 368 255 252 {0 0 0} 0 369 256 252 {0 0 0} 0 370 257 252 {0 0 0} 0 371 259 258 {0 0 0} 0 372 260 258 {0 0 0} 0 373 261 258 {0 0 0} 0 374 262 259 {0 0 0} 0 375 263 259 {0 0 0} 0 376 264 259 {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 Si3 N4 (COD #1532515) (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 7 {} {0.351158851908 0.0114668183839 0.456114499218} 0 N1 1 0.0 1 7 {} {0.488987076326 0.337979523358 0.455748505697} 0 N2 2 0.0 1 7 {} {0.1590191876 0.148224902958 0.455904222475} 0 N3 3 0.0 1 7 {} {0.14861411 0.48860109 0.2146175} 7 N4 4 0.0 1 7 {} {0.01123797 0.15988932 0.21462446} 7 N5 5 0.0 1 7 {} {0.33989775 0.35113316 0.21464689} 7 N6 6 0.0 1 7 {} {0.352262019918 0.0178204596544 0.36027950685} 0 N7 7 0.0 1 7 {} {0.482129282963 0.333883579653 0.360131729074} 0 N8 8 0.0 1 7 {} {0.165750451115 0.148010207939 0.36013822405} 0 N9 9 0.0 1 7 {} {0.14779532 0.48217247 0.31054747} 7 N10 10 0.0 1 7 {} {0.01779295 0.16558934 0.31055009} 7 N11 11 0.0 1 7 {} {0.33437158 0.35216447 0.31057808} 7 N12 12 0.0 1 7 {} {0.34922017 0.01678314 0.26288191} 7 N13 13 0.0 1 7 {} {0.48311296 0.33233676 0.26287913} 7 N14 14 0.0 1 7 {} {0.16757642 0.15068941 0.2628531} 7 N15 15 0.0 1 7 {} {0.151482336843 0.483501254002 0.407901225041} 0 N16 16 0.0 1 7 {} {0.016552650425 0.167589756657 0.407297143735} 0 N17 17 0.0 1 7 {} {0.33330537291 0.350710007933 0.407649753685} 0 N18 18 0.0 1 7 {} {0.16662892 0.33326288 0.25684289} 7 N19 19 0.0 1 7 {} {0.332980119943 0.166731832476 0.413980600093} 0 N20 20 0.0 1 7 {} {0.16710050793 0.333717918645 0.35896535919} 0 N21 21 0.0 1 7 {} {0.33333244 0.16664919 0.31129208} 7 N22 22 0.0 1 7 {} {0.166304908858 0.33370942901 0.461063397939} 0 N23 23 0.0 1 7 {} {0.33328421 0.16654483 0.20733158} 7 N24 24 0.0 1 14 {} {0.295514128642 0.381002818058 0.457424155162} 0 Si1 25 0.0 1 14 {} {0.118229403438 0.415392353473 0.457625600749} 0 Si2 26 0.0 1 14 {} {0.0847266493186 0.204247149771 0.456858254351} 0 Si3 27 0.0 1 14 {} {0.20360839 0.11880547 0.21302831} 7 Si4 28 0.0 1 14 {} {0.38101959 0.08461255 0.21303903} 7 Si5 29 0.0 1 14 {} {0.41519436 0.29620782 0.21305766} 7 Si6 30 0.0 1 14 {} {0.298105336446 0.387591435248 0.359416432554} 0 Si7 31 0.0 1 14 {} {0.114027427888 0.411385086841 0.359505320223} 0 Si8 32 0.0 1 14 {} {0.0893199714356 0.203051465862 0.359221539069} 0 Si9 33 0.0 1 14 {} {0.20248645 0.11363101 0.3112823} 7 Si10 34 0.0 1 14 {} {0.38633728 0.08881698 0.31129389} 7 Si11 35 0.0 1 14 {} {0.41115068 0.29748595 0.31130465} 7 Si12 36 0.0 1 14 {} {0.29773245 0.3860403 0.26125156} 7 Si13 37 0.0 1 14 {} {0.11384716 0.41158546 0.26124145} 7 Si14 38 0.0 1 14 {} {0.08832077 0.20216634 0.26122914} 7 Si15 39 0.0 1 14 {} {0.201763978604 0.113652917207 0.409433755296} 0 Si16 40 0.0 1 14 {} {0.38595126272 0.0884699862491 0.409532336374} 0 Si17 41 0.0 1 14 {} {0.411069690989 0.297822998365 0.409227750409} 0 Si18 42 0.0 1 1 {} {0.346210126111 0.0460399717513 0.484370154986} 0 H1 43 0.0 1 1 {} {0.454603281786 0.298338265644 0.483988463859} 0 H2 44 0.0 1 1 {} {0.198674672628 0.153525353596 0.484151519377} 0 H3 45 0.0 1 1 {} {0.15045792 0.45312075 0.18607633} 7 H4 46 0.0 1 1 {} {0.04664564 0.19723742 0.18607631} 7 H5 47 0.0 1 1 {} {0.3020805 0.34863227 0.18617208} 7 H6 48 0.0 1 1 {} {0.16730753 0.15323289 0.17434984} 7 H7 49 0.0 1 1 {} {0.34661296 0.01383654 0.17438726} 7 H8 50 0.0 1 1 {} {0.48594786 0.3325384 0.17439503} 7 H9 51 0.0 1 7 {} {0.355799510099 0.513903010707 0.46269786027} 0 N25 52 0.0 1 7 {} {0.489852274382 0.840388967745 0.4559645435} 0 N26 53 0.0 1 7 {} {0.160110853454 0.648563579042 0.456461879782} 0 N27 54 0.0 1 7 {} {0.14861411 0.98860109 0.2146175} 7 N28 55 0.0 1 7 {} {0.01123797 0.65988932 0.21462446} 7 N29 56 0.0 1 7 {} {0.33989775 0.85113316 0.21464689} 7 N30 57 0.0 1 7 {} {0.352973173831 0.518931573453 0.361689202012} 0 N31 58 0.0 1 7 {} {0.482243412309 0.833883006374 0.360235431686} 0 N32 59 0.0 1 7 {} {0.166519489845 0.648279151103 0.360383517421} 0 N33 60 0.0 1 7 {} {0.14779532 0.98217247 0.31054747} 7 N34 61 0.0 1 7 {} {0.01779295 0.66558934 0.31055009} 7 N35 62 0.0 1 7 {} {0.33437158 0.85216447 0.31057808} 7 N36 63 0.0 1 7 {} {0.34922017 0.51678313 0.26288191} 7 N37 64 0.0 1 7 {} {0.48311296 0.83233676 0.26287913} 7 N38 65 0.0 1 7 {} {0.16757642 0.65068941 0.2628531} 7 N39 66 0.0 1 7 {} {0.150374930963 0.983048224453 0.407880385606} 0 N40 67 0.0 1 7 {} {0.0175203939346 0.667339513009 0.407817242065} 0 N41 68 0.0 1 7 {} {0.332962956631 0.849091088723 0.408013791027} 0 N42 69 0.0 1 7 {} {0.16662892 0.83326288 0.25684289} 7 N43 70 0.0 1 7 {} {0.333932254058 0.666115497181 0.414841803329} 0 N44 71 0.0 1 7 {} {0.16698586664 0.833404766607 0.359533093607} 0 N45 72 0.0 1 7 {} {0.33333244 0.66664919 0.31129208} 7 N46 73 0.0 1 7 {} {0.16709879268 0.833455742241 0.463414804644} 0 N47 74 0.0 1 7 {} {0.33328421 0.66654483 0.20733158} 7 N48 75 0.0 1 14 {} {0.296752877622 0.881099275115 0.457824929569} 0 Si19 76 0.0 1 14 {} {0.119162729666 0.915137066187 0.457706571702} 0 Si20 77 0.0 1 14 {} {0.0851855661737 0.703677119236 0.457745869799} 0 Si21 78 0.0 1 14 {} {0.20360839 0.61880547 0.21302831} 7 Si22 79 0.0 1 14 {} {0.38101959 0.58461255 0.21303903} 7 Si23 80 0.0 1 14 {} {0.41519436 0.79620782 0.21305766} 7 Si24 81 0.0 1 14 {} {0.297778583626 0.886264968578 0.359634236795} 0 Si25 82 0.0 1 14 {} {0.11383454415 0.911048088023 0.359452848964} 0 Si26 83 0.0 1 14 {} {0.0893461727786 0.70252059936 0.359461561998} 0 Si27 84 0.0 1 14 {} {0.20248645 0.61363101 0.3112823} 7 Si28 85 0.0 1 14 {} {0.38633728 0.58881698 0.31129389} 7 Si29 86 0.0 1 14 {} {0.41115068 0.79748595 0.31130465} 7 Si30 87 0.0 1 14 {} {0.29773245 0.8860403 0.26125156} 7 Si31 88 0.0 1 14 {} {0.11384716 0.91158546 0.26124145} 7 Si32 89 0.0 1 14 {} {0.08832077 0.70216634 0.26122914} 7 Si33 90 0.0 1 14 {} {0.20301729778 0.614259115862 0.409919671809} 0 Si34 91 0.0 1 14 {} {0.386887443387 0.587358081356 0.412905099492} 0 Si35 92 0.0 1 14 {} {0.411979363423 0.797077545918 0.409655712177} 0 Si36 93 0.0 1 1 {} {0.163377395981 0.530599258467 0.57427048047} 0 H10 94 0.0 1 1 {} {0.45323446275 0.804304476102 0.484526640377} 0 H11 95 0.0 1 1 {} {0.193724123674 0.646917167367 0.485701901906} 0 H12 96 0.0 1 1 {} {0.15045792 0.95312075 0.18607633} 7 H13 97 0.0 1 1 {} {0.04664564 0.69723742 0.18607631} 7 H14 98 0.0 1 1 {} {0.3020805 0.84863227 0.18617208} 7 H15 99 0.0 1 1 {} {0.16730753 0.65323289 0.17434984} 7 H16 100 0.0 1 1 {} {0.34661295 0.51383654 0.17438726} 7 H17 101 0.0 1 1 {} {0.48594786 0.8325384 0.17439503} 7 H18 102 0.0 1 7 {} {0.852784729163 0.0133390846154 0.456078242996} 0 N49 103 0.0 1 7 {} {0.987997482823 0.339444965663 0.456018838451} 0 N50 104 0.0 1 7 {} {0.660194656282 0.149003081287 0.45611102768} 0 N51 105 0.0 1 7 {} {0.64861411 0.48860109 0.2146175} 7 N52 106 0.0 1 7 {} {0.51123797 0.15988932 0.21462446} 7 N53 107 0.0 1 7 {} {0.83989775 0.35113316 0.21464689} 7 N54 108 0.0 1 7 {} {0.851555188292 0.017568278157 0.360133309743} 0 N55 109 0.0 1 7 {} {0.982409008763 0.334715324799 0.360222975118} 0 N56 110 0.0 1 7 {} {0.665503197089 0.147855033887 0.360175916207} 0 N57 111 0.0 1 7 {} {0.64779532 0.48217247 0.31054747} 7 N58 112 0.0 1 7 {} {0.51779295 0.16558934 0.31055009} 7 N59 113 0.0 1 7 {} {0.83437158 0.35216447 0.31057808} 7 N60 114 0.0 1 7 {} {0.84922017 0.01678314 0.26288191} 7 N61 115 0.0 1 7 {} {0.98311296 0.33233676 0.26287913} 7 N62 116 0.0 1 7 {} {0.66757642 0.15068941 0.2628531} 7 N63 117 0.0 1 7 {} {0.650362935678 0.483226342959 0.40737178834} 0 N64 118 0.0 1 7 {} {0.516816292022 0.1675551726 0.408013097087} 0 N65 119 0.0 1 7 {} {0.832972551041 0.350147955541 0.408019281195} 0 N66 120 0.0 1 7 {} {0.66662892 0.33326288 0.25684289} 7 N67 121 0.0 1 7 {} {0.833112014055 0.166979769234 0.413683659789} 0 N68 122 0.0 1 7 {} {0.666709393314 0.333185686635 0.359513099601} 0 N69 123 0.0 1 7 {} {0.83333244 0.16664919 0.31129208} 7 N70 124 0.0 1 7 {} {0.667185703145 0.333750622785 0.463446730144} 0 N71 125 0.0 1 7 {} {0.83328421 0.16654483 0.20733158} 7 N72 126 0.0 1 14 {} {0.79720471156 0.382111698785 0.457810341395} 0 Si37 127 0.0 1 14 {} {0.619684859928 0.417063842346 0.45809992405} 0 Si38 128 0.0 1 14 {} {0.584597898032 0.203617189103 0.457811948942} 0 Si39 129 0.0 1 14 {} {0.70360839 0.11880547 0.21302831} 7 Si40 130 0.0 1 14 {} {0.88101959 0.08461255 0.21303903} 7 Si41 131 0.0 1 14 {} {0.91519436 0.29620782 0.21305766} 7 Si42 132 0.0 1 14 {} {0.797543625454 0.38650101514 0.359505619053} 0 Si43 133 0.0 1 14 {} {0.613489927528 0.410689108137 0.359312908258} 0 Si44 134 0.0 1 14 {} {0.588798514127 0.202487872297 0.35951484436} 0 Si45 135 0.0 1 14 {} {0.70248645 0.11363101 0.3112823} 7 Si46 136 0.0 1 14 {} {0.88633728 0.08881698 0.31129389} 7 Si47 137 0.0 1 14 {} {0.91115068 0.29748595 0.31130465} 7 Si48 138 0.0 1 14 {} {0.79773245 0.3860403 0.26125156} 7 Si49 139 0.0 1 14 {} {0.61384716 0.41158546 0.26124145} 7 Si50 140 0.0 1 14 {} {0.58832077 0.20216634 0.26122914} 7 Si51 141 0.0 1 14 {} {0.702159274226 0.113949190982 0.40938915518} 0 Si52 142 0.0 1 14 {} {0.886100135222 0.0889329556769 0.409159936938} 0 Si53 143 0.0 1 14 {} {0.911540771646 0.297898810999 0.409393204883} 0 Si54 144 0.0 1 1 {} {0.849027708431 0.0484126504094 0.484387814654} 0 H19 145 0.0 1 1 {} {0.952882693135 0.300824987011 0.484358330205} 0 H20 146 0.0 1 1 {} {0.700313604211 0.154245552525 0.484206667948} 0 H21 147 0.0 1 1 {} {0.65045792 0.45312075 0.18607633} 7 H22 148 0.0 1 1 {} {0.54664564 0.19723742 0.18607631} 7 H23 149 0.0 1 1 {} {0.8020805 0.34863227 0.18617208} 7 H24 150 0.0 1 1 {} {0.66730753 0.15323289 0.17434984} 7 H25 151 0.0 1 1 {} {0.84661296 0.01383654 0.17438726} 7 H26 152 0.0 1 1 {} {0.98594786 0.3325384 0.17439503} 7 H27 153 0.0 1 7 {} {0.851441453919 0.512225966878 0.456294023093} 0 N73 154 0.0 1 7 {} {0.988947366069 0.839340082393 0.456162024798} 0 N74 155 0.0 1 7 {} {0.663260684057 0.649173953576 0.45619429122} 0 N75 156 0.0 1 7 {} {0.64861411 0.98860109 0.2146175} 7 N76 157 0.0 1 7 {} {0.51123797 0.65988932 0.21462446} 7 N77 158 0.0 1 7 {} {0.83989775 0.85113316 0.21464689} 7 N78 159 0.0 1 7 {} {0.852418291158 0.517778317103 0.360150857552} 0 N79 160 0.0 1 7 {} {0.982529177997 0.834422417891 0.360078563093} 0 N80 161 0.0 1 7 {} {0.666153488226 0.648237107042 0.360284721488} 0 N81 162 0.0 1 7 {} {0.64779532 0.98217247 0.31054747} 7 N82 163 0.0 1 7 {} {0.51779295 0.66558934 0.31055009} 7 N83 164 0.0 1 7 {} {0.83437158 0.85216447 0.31057808} 7 N84 165 0.0 1 7 {} {0.84922017 0.51678313 0.26288191} 7 N85 166 0.0 1 7 {} {0.98311296 0.83233676 0.26287913} 7 N86 167 0.0 1 7 {} {0.66757642 0.65068941 0.2628531} 7 N87 168 0.0 1 7 {} {0.65101464247 0.983451389751 0.407760248259} 0 N88 169 0.0 1 7 {} {0.517588986986 0.667033282931 0.408539745575} 0 N89 170 0.0 1 7 {} {0.833903293704 0.850374764682 0.407925992764} 0 N90 171 0.0 1 7 {} {0.66662892 0.83326288 0.25684289} 7 N91 172 0.0 1 7 {} {0.834516444442 0.666825578571 0.413455844697} 0 N92 173 0.0 1 7 {} {0.666419293626 0.832838083981 0.359686778404} 0 N93 174 0.0 1 7 {} {0.83333244 0.66664919 0.31129208} 7 N94 175 0.0 1 7 {} {0.669399847113 0.835232859691 0.463065189441} 0 N95 176 0.0 1 7 {} {0.83328421 0.66654483 0.20733158} 7 N96 177 0.0 1 14 {} {0.799200649208 0.883461534708 0.457769450959} 0 Si55 178 0.0 1 14 {} {0.61985490839 0.915762383298 0.45759646398} 0 Si56 179 0.0 1 14 {} {0.590262612832 0.705932451747 0.456802501142} 0 Si57 180 0.0 1 14 {} {0.70360839 0.61880547 0.21302831} 7 Si58 181 0.0 1 14 {} {0.88101959 0.58461255 0.21303903} 7 Si59 182 0.0 1 14 {} {0.91519436 0.79620782 0.21305766} 7 Si60 183 0.0 1 14 {} {0.797407316157 0.886157892249 0.359536562602} 0 Si61 184 0.0 1 14 {} {0.613657310713 0.910936221886 0.359475007008} 0 Si62 185 0.0 1 14 {} {0.588375026071 0.701829808983 0.359597324477} 0 Si63 186 0.0 1 14 {} {0.70248645 0.61363101 0.3112823} 7 Si64 187 0.0 1 14 {} {0.88633728 0.58881698 0.31129389} 7 Si65 188 0.0 1 14 {} {0.91115068 0.79748595 0.31130465} 7 Si66 189 0.0 1 14 {} {0.79773245 0.8860403 0.26125156} 7 Si67 190 0.0 1 14 {} {0.61384716 0.91158546 0.26124145} 7 Si68 191 0.0 1 14 {} {0.58832077 0.70216634 0.26122914} 7 Si69 192 0.0 1 14 {} {0.70357524689 0.613851398024 0.409399184868} 0 Si70 193 0.0 1 14 {} {0.887078362092 0.588612502314 0.409352265453} 0 Si71 194 0.0 1 14 {} {0.912283235296 0.797874370066 0.409406046357} 0 Si72 195 0.0 1 1 {} {0.837362963251 0.544911667244 0.483054989352} 0 H28 196 0.0 1 1 {} {0.954856039652 0.796433100994 0.483740359828} 0 H29 197 0.0 1 1 {} {0.693431626164 0.645133930937 0.486185026215} 0 H30 198 0.0 1 1 {} {0.65045792 0.95312075 0.18607633} 7 H31 199 0.0 1 1 {} {0.54664564 0.69723742 0.18607631} 7 H32 200 0.0 1 1 {} {0.8020805 0.84863227 0.18617208} 7 H33 201 0.0 1 1 {} {0.66730753 0.65323289 0.17434984} 7 H34 202 0.0 1 1 {} {0.84661295 0.51383654 0.17438726} 7 H35 203 0.0 1 1 {} {0.98594786 0.8325384 0.17439503} 7 H36 204 0.0 1 14 {} {0.381282008924 0.537373719264 0.521597111955} 0 Si73 205 0.0 1 6 {} {0.48323635146 0.508387532894 0.539231180782} 0 C1 206 0.0 1 14 {} {0.575139658781 0.575050794499 0.58550369752} 0 Si74 207 0.0 1 6 {} {0.553246095589 0.662796292283 0.622384157644} 0 C2 208 0.0 1 14 {} {0.433356465946 0.667200259409 0.610348055632} 0 Si75 209 0.0 1 6 {} {0.394592341787 0.654305743997 0.549838439973} 0 C3 210 0.0 1 8 {} {0.574575446838 0.488868399974 0.620106360061} 0 O1 211 0.0 1 8 {} {0.333081565356 0.578184828155 0.637721073328} 0 O2 212 0.0 1 8 {} {0.272840714937 0.446937797299 0.545140844824} 0 O3 213 0.0 1 8 {} {0.463868659805 0.78177945245 0.629315323694} 0 O4 214 0.0 1 8 {} {0.686691831116 0.639979195431 0.558862493509} 0 O5 215 0.0 1 8 {} {0.144702713367 0.583388991261 0.575538021253} 0 O6 216 0.0 1 6 {} {0.0371271951909 0.53739440697 0.569094707801} 0 C4 217 0.0 1 6 {} {-0.0251201600334 0.461908440967 0.605396625645} 0 C5 218 0.0 1 1 {} {0.0223439975625 0.60114204875 0.568899531449} 0 H37 219 0.0 1 1 {} {0.0153319729236 0.501151216733 0.535908952877} 0 H38 220 0.0 1 1 {} {-0.106613653062 0.432775666684 0.599719263333} 0 H39 221 0.0 1 1 {} {-0.00520329176358 0.497561841162 0.638533889404} 0 H40 222 0.0 1 1 {} {-0.0129978843249 0.396365225306 0.605583522452} 0 H41 223 0.0 1 6 {} {0.315301834207 0.5775969245 0.684768822286} 0 C6 224 0.0 1 6 {} {0.203542468727 0.53786918833 0.693813384099} 0 C7 225 0.0 1 1 {} {0.3404568911 0.529253390981 0.701441183873} 0 H42 226 0.0 1 1 {} {0.361115697744 0.654942055742 0.698487124822} 0 H43 227 0.0 1 1 {} {0.190782789021 0.539560433786 0.729855980471} 0 H44 228 0.0 1 1 {} {0.157032203935 0.459105362931 0.682287755613} 0 H45 229 0.0 1 1 {} {0.177339906811 0.584360629908 0.676607185603} 0 H46 230 0.0 1 6 {} {0.563438087234 0.651871797094 0.673439825899} 0 C8 231 0.0 1 6 {} {0.670767234751 0.685522738221 0.689935094862} 0 C9 232 0.0 1 1 {} {0.53612790798 0.696782194669 0.691497670688} 0 H47 233 0.0 1 1 {} {0.513244936971 0.57218394606 0.683068178374} 0 H48 234 0.0 1 1 {} {0.671319143502 0.676759989785 0.726360260361} 0 H49 235 0.0 1 1 {} {0.723201231753 0.765999776345 0.682193524168} 0 H50 236 0.0 1 1 {} {0.700763780703 0.639976494234 0.674881220884} 0 H51 237 0.0 1 6 {} {0.782555462861 0.70654059393 0.579469133063} 0 C10 238 0.0 1 6 {} {0.839757370026 0.651891935277 0.591775204929} 0 C11 239 0.0 1 1 {} {0.826622828243 0.767564528145 0.555294287609} 0 H52 240 0.0 1 1 {} {0.771845715567 0.742800612232 0.60923035982} 0 H53 241 0.0 1 1 {} {0.915492468467 0.706403868742 0.604785231868} 0 H54 242 0.0 1 1 {} {0.849757865953 0.614414759026 0.562415537316} 0 H55 243 0.0 1 1 {} {0.79919057021 0.593914132417 0.617479624352} 0 H56 244 0.0 1 6 {} {0.400302296254 0.826386888354 0.627694234212} 0 C12 245 0.0 1 6 {} {0.445376724822 0.919415769137 0.657502016985} 0 C13 246 0.0 1 1 {} {0.395224206071 0.847649808625 0.592940986973} 0 H57 247 0.0 1 1 {} {0.322420131061 0.770767681863 0.638402440191} 0 H58 248 0.0 1 1 {} {0.398139856757 0.955426712696 0.656826443387} 0 H59 249 0.0 1 1 {} {0.522288503132 0.975314583519 0.646342384385} 0 H60 250 0.0 1 1 {} {0.450349507691 0.898759672907 0.692178464649} 0 H61 251 0.0 1 6 {} {0.581986219126 0.402638912836 0.606558812947} 0 C14 252 0.0 1 6 {} {0.555630786058 0.329791247757 0.64538594501} 0 C15 253 0.0 1 1 {} {0.530427731238 0.364007311251 0.578191045749} 0 H62 254 0.0 1 1 {} {0.659695692826 0.427856491284 0.594569412931} 0 H63 255 0.0 1 1 {} {0.563574081039 0.264453685281 0.635495618287} 0 H64 256 0.0 1 1 {} {0.477079469171 0.301363938305 0.656455585452} 0 H65 257 0.0 1 1 {} {0.606343029535 0.367455305697 0.673803985453} 0 H66 258 0.0 1 6 {} {0.259185071854 0.371308411508 0.576792403523} 0 C16 259 0.0 1 6 {} {0.150955585104 0.318350484463 0.594064147333} 0 C17 260 0.0 1 1 {} {0.274905563312 0.314995470679 0.560774664384} 0 H67 261 0.0 1 1 {} {0.312522514914 0.405811486029 0.604890626005} 0 H68 262 0.0 1 1 {} {0.135149426894 0.372384670243 0.611603017443} 0 H69 263 0.0 1 1 {} {0.13912005378 0.258007367004 0.617678318217} 0 H70 264 0.0 1 1 {} {0.0965337425584 0.283729438161 0.566534609711} 0 H71 265 0.0 1 1 {} {0.528588314662 0.51298866326 0.509728205837} 0 H72 266 0.0 1 1 {} {0.442429023916 0.427400697494 0.548546513326} 0 H73 267 0.0 1 1 {} {0.612710734233 0.740102883449 0.612225964342} 0 H74 268 0.0 1 1 {} {0.452353770321 0.725698186791 0.534564168469} 0 H75 269 0.0 1 1 {} {0.321626634078 0.653319674719 0.548782815259} 0 H76 270 0.0 1 1 {} {0.32817638476 0.337165003531 0.493628943179} 0 H77 271 0.0 1 1 {} {0.15082476703 0.485173624676 0.49615329595} 0 H155 272 0.0 1 1 {} {0.015173602272 0.170072724299 0.495991820503} 0 H234 273 0.0 1 1 {} {0.333473683316 0.847696007575 0.496656875769} 0 H314 274 0.0 1 1 {} {0.153918888013 0.986202116886 0.49630027927} 0 H395 275 0.0 1 1 {} {0.0135622485526 0.668573369792 0.495975213589} 0 H477 276 0.0 1 1 {} {0.832869257091 0.347160739054 0.496551938958} 0 H560 277 0.0 1 1 {} {0.514397764646 0.167906928475 0.496669831809} 0 H644 278 0.0 1 1 {} {0.836194173245 0.850555791694 0.496519066263} 0 H729 279 0.0 1 1 {} {0.654224600599 0.98617490023 0.496398413497} 0 H815 280 0.0 1 1 {} {0.521899054151 0.670332151754 0.495528207034} 0 H902 281 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} {15.22006 15.2200599938 30 90 90 120.000000013} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{15.22006 0 0} {-7.61003 13.1809586 0} {0 0 30}} {{0.0657027633268 0 0} {0.0379335081137 0.0758670162275 0} {0 0 0.0333333333333}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 40 0 0 0 42 0 0 0 75 0 0 0 41 1 0 0 43 1 0 0 127 1 0 0 26 2 0 0 39 2 0 0 44 2 0 0 37 3 0 0 45 3 0 0 78 3 0 0 38 4 0 0 46 4 0 0 130 4 0 0 29 5 0 0 36 5 0 0 47 5 0 0 34 6 0 0 40 6 0 0 81 6 0 0 35 7 0 0 41 7 0 0 133 7 0 0 32 8 0 0 33 8 0 0 39 8 0 0 31 9 0 0 37 9 0 0 84 9 0 0 32 10 0 0 38 10 0 0 136 10 0 0 30 11 0 0 35 11 0 0 36 11 0 0 28 12 0 0 34 12 0 0 87 12 0 0 29 13 0 0 35 13 0 0 139 13 0 0 27 14 0 0 33 14 0 0 38 14 0 0 25 15 0 0 31 15 0 0 90 15 0 0 26 16 0 0 32 16 0 0 142 16 0 0 24 17 0 0 30 17 0 0 41 17 0 0 36 18 0 0 37 18 0 0 38 18 0 0 39 19 0 0 40 19 0 0 41 19 0 0 30 20 0 0 31 20 0 0 32 20 0 0 33 21 0 0 34 21 0 0 35 21 0 0 24 22 0 0 25 22 0 0 26 22 0 0 27 23 0 0 28 23 0 0 29 23 0 0 51 24 0 0 270 24 0 0 103 25 0 0 271 25 0 0 272 26 0 0 48 27 0 0 54 27 0 0 49 28 0 0 106 28 0 0 50 29 0 0 57 30 0 0 109 31 0 0 60 33 0 0 112 34 0 0 63 36 0 0 115 37 0 0 66 39 0 0 118 40 0 0 91 51 0 0 204 51 0 0 92 52 0 0 94 52 0 0 178 52 0 0 77 53 0 0 90 53 0 0 95 53 0 0 88 54 0 0 96 54 0 0 89 55 0 0 97 55 0 0 181 55 0 0 80 56 0 0 87 56 0 0 98 56 0 0 85 57 0 0 91 57 0 0 86 58 0 0 92 58 0 0 184 58 0 0 83 59 0 0 84 59 0 0 90 59 0 0 82 60 0 0 88 60 0 0 83 61 0 0 89 61 0 0 187 61 0 0 81 62 0 0 86 62 0 0 87 62 0 0 79 63 0 0 85 63 0 0 80 64 0 0 86 64 0 0 190 64 0 0 78 65 0 0 84 65 0 0 89 65 0 0 76 66 0 0 82 66 0 0 77 67 0 0 83 67 0 0 193 67 0 0 75 68 0 0 81 68 0 0 92 68 0 0 87 69 0 0 88 69 0 0 89 69 0 0 90 70 0 0 91 70 0 0 92 70 0 0 81 71 0 0 82 71 0 0 83 71 0 0 84 72 0 0 85 72 0 0 86 72 0 0 75 73 0 0 76 73 0 0 77 73 0 0 78 74 0 0 79 74 0 0 80 74 0 0 273 75 0 0 154 76 0 0 274 76 0 0 275 77 0 0 99 78 0 0 100 79 0 0 157 79 0 0 101 80 0 0 160 82 0 0 163 85 0 0 166 88 0 0 169 91 0 0 215 93 0 0 142 102 0 0 144 102 0 0 177 102 0 0 143 103 0 0 145 103 0 0 128 104 0 0 141 104 0 0 146 104 0 0 139 105 0 0 147 105 0 0 180 105 0 0 140 106 0 0 148 106 0 0 131 107 0 0 138 107 0 0 149 107 0 0 136 108 0 0 142 108 0 0 183 108 0 0 137 109 0 0 143 109 0 0 134 110 0 0 135 110 0 0 141 110 0 0 133 111 0 0 139 111 0 0 186 111 0 0 134 112 0 0 140 112 0 0 132 113 0 0 137 113 0 0 138 113 0 0 130 114 0 0 136 114 0 0 189 114 0 0 131 115 0 0 137 115 0 0 129 116 0 0 135 116 0 0 140 116 0 0 127 117 0 0 133 117 0 0 192 117 0 0 128 118 0 0 134 118 0 0 126 119 0 0 132 119 0 0 143 119 0 0 138 120 0 0 139 120 0 0 140 120 0 0 141 121 0 0 142 121 0 0 143 121 0 0 132 122 0 0 133 122 0 0 134 122 0 0 135 123 0 0 136 123 0 0 137 123 0 0 126 124 0 0 127 124 0 0 128 124 0 0 129 125 0 0 130 125 0 0 131 125 0 0 153 126 0 0 276 126 0 0 277 128 0 0 150 129 0 0 156 129 0 0 151 130 0 0 152 131 0 0 159 132 0 0 162 135 0 0 165 138 0 0 168 141 0 0 193 153 0 0 195 153 0 0 194 154 0 0 196 154 0 0 179 155 0 0 192 155 0 0 197 155 0 0 190 156 0 0 198 156 0 0 191 157 0 0 199 157 0 0 182 158 0 0 189 158 0 0 200 158 0 0 187 159 0 0 193 159 0 0 188 160 0 0 194 160 0 0 185 161 0 0 186 161 0 0 192 161 0 0 184 162 0 0 190 162 0 0 185 163 0 0 191 163 0 0 183 164 0 0 188 164 0 0 189 164 0 0 181 165 0 0 187 165 0 0 182 166 0 0 188 166 0 0 180 167 0 0 186 167 0 0 191 167 0 0 178 168 0 0 184 168 0 0 179 169 0 0 185 169 0 0 177 170 0 0 183 170 0 0 194 170 0 0 189 171 0 0 190 171 0 0 191 171 0 0 192 172 0 0 193 172 0 0 194 172 0 0 183 173 0 0 184 173 0 0 185 173 0 0 186 174 0 0 187 174 0 0 188 174 0 0 177 175 0 0 178 175 0 0 179 175 0 0 180 176 0 0 181 176 0 0 182 176 0 0 278 177 0 0 279 178 0 0 280 179 0 0 201 180 0 0 202 181 0 0 203 182 0 0 205 204 0 0 209 204 0 0 212 204 0 0 206 205 0 0 265 205 0 0 266 205 0 0 207 206 0 0 210 206 0 0 214 206 0 0 208 207 0 0 230 207 0 0 267 207 0 0 209 208 0 0 211 208 0 0 213 208 0 0 268 209 0 0 269 209 0 0 251 210 0 0 223 211 0 0 258 212 0 0 244 213 0 0 237 214 0 0 216 215 0 0 217 216 0 0 218 216 0 0 219 216 0 0 220 217 0 0 221 217 0 0 222 217 0 0 224 223 0 0 225 223 0 0 226 223 0 0 227 224 0 0 228 224 0 0 229 224 0 0 231 230 0 0 232 230 0 0 233 230 0 0 234 231 0 0 235 231 0 0 236 231 0 0 238 237 0 0 239 237 0 0 240 237 0 0 241 238 0 0 242 238 0 0 243 238 0 0 245 244 0 0 246 244 0 0 247 244 0 0 248 245 0 0 249 245 0 0 250 245 0 0 252 251 0 0 253 251 0 0 254 251 0 0 255 252 0 0 256 252 0 0 257 252 0 0 259 258 0 0 260 258 0 0 261 258 0 0 262 259 0 0 263 259 0 0 264 259 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 40 0 {0 0 0} 0 1 42 0 {0 0 0} 0 2 75 0 {0 1 0} 0 3 41 1 {0 0 0} 0 4 43 1 {0 0 0} 0 5 127 1 {0 0 0} 0 6 26 2 {0 0 0} 0 7 39 2 {0 0 0} 0 8 44 2 {0 0 0} 0 9 37 3 {0 0 0} 0 10 45 3 {0 0 0} 0 11 78 3 {0 0 0} 0 12 38 4 {0 0 0} 0 13 46 4 {0 0 0} 0 14 130 4 {1 0 0} 0 15 29 5 {0 0 0} 0 16 36 5 {0 0 0} 0 17 47 5 {0 0 0} 0 18 34 6 {0 0 0} 0 19 40 6 {0 0 0} 0 20 81 6 {0 1 0} 0 21 35 7 {0 0 0} 0 22 41 7 {0 0 0} 0 23 133 7 {0 0 0} 0 24 32 8 {0 0 0} 0 25 33 8 {0 0 0} 0 26 39 8 {0 0 0} 0 27 31 9 {0 0 0} 0 28 37 9 {0 0 0} 0 29 84 9 {0 0 0} 0 30 32 10 {0 0 0} 0 31 38 10 {0 0 0} 0 32 136 10 {1 0 0} 0 33 30 11 {0 0 0} 0 34 35 11 {0 0 0} 0 35 36 11 {0 0 0} 0 36 28 12 {0 0 0} 0 37 34 12 {0 0 0} 0 38 87 12 {0 1 0} 0 39 29 13 {0 0 0} 0 40 35 13 {0 0 0} 0 41 139 13 {0 0 0} 0 42 27 14 {0 0 0} 0 43 33 14 {0 0 0} 0 44 38 14 {0 0 0} 0 45 25 15 {0 0 0} 0 46 31 15 {0 0 0} 0 47 90 15 {0 0 0} 0 48 26 16 {0 0 0} 0 49 32 16 {0 0 0} 0 50 142 16 {1 0 0} 0 51 24 17 {0 0 0} 0 52 30 17 {0 0 0} 0 53 41 17 {0 0 0} 0 54 36 18 {0 0 0} 0 55 37 18 {0 0 0} 0 56 38 18 {0 0 0} 0 57 39 19 {0 0 0} 0 58 40 19 {0 0 0} 0 59 41 19 {0 0 0} 0 60 30 20 {0 0 0} 0 61 31 20 {0 0 0} 0 62 32 20 {0 0 0} 0 63 33 21 {0 0 0} 0 64 34 21 {0 0 0} 0 65 35 21 {0 0 0} 0 66 24 22 {0 0 0} 0 67 25 22 {0 0 0} 0 68 26 22 {0 0 0} 0 69 27 23 {0 0 0} 0 70 28 23 {0 0 0} 0 71 29 23 {0 0 0} 0 72 51 24 {0 0 0} 0 73 270 24 {0 0 0} 0 74 103 25 {1 0 0} 0 75 271 25 {0 0 0} 0 76 272 26 {0 0 0} 0 77 48 27 {0 0 0} 0 78 54 27 {0 1 0} 0 79 49 28 {0 0 0} 0 80 106 28 {0 0 0} 0 81 50 29 {0 0 0} 0 82 57 30 {0 0 0} 0 83 109 31 {1 0 0} 0 84 60 33 {0 1 0} 0 85 112 34 {0 0 0} 0 86 63 36 {0 0 0} 0 87 115 37 {1 0 0} 0 88 66 39 {0 1 0} 0 89 118 40 {0 0 0} 0 90 91 51 {0 0 0} 0 91 204 51 {0 0 0} 0 92 92 52 {0 0 0} 0 93 94 52 {0 0 0} 0 94 178 52 {0 0 0} 0 95 77 53 {0 0 0} 0 96 90 53 {0 0 0} 0 97 95 53 {0 0 0} 0 98 88 54 {0 0 0} 0 99 96 54 {0 0 0} 0 100 89 55 {0 0 0} 0 101 97 55 {0 0 0} 0 102 181 55 {1 0 0} 0 103 80 56 {0 0 0} 0 104 87 56 {0 0 0} 0 105 98 56 {0 0 0} 0 106 85 57 {0 0 0} 0 107 91 57 {0 0 0} 0 108 86 58 {0 0 0} 0 109 92 58 {0 0 0} 0 110 184 58 {0 0 0} 0 111 83 59 {0 0 0} 0 112 84 59 {0 0 0} 0 113 90 59 {0 0 0} 0 114 82 60 {0 0 0} 0 115 88 60 {0 0 0} 0 116 83 61 {0 0 0} 0 117 89 61 {0 0 0} 0 118 187 61 {1 0 0} 0 119 81 62 {0 0 0} 0 120 86 62 {0 0 0} 0 121 87 62 {0 0 0} 0 122 79 63 {0 0 0} 0 123 85 63 {0 0 0} 0 124 80 64 {0 0 0} 0 125 86 64 {0 0 0} 0 126 190 64 {0 0 0} 0 127 78 65 {0 0 0} 0 128 84 65 {0 0 0} 0 129 89 65 {0 0 0} 0 130 76 66 {0 0 0} 0 131 82 66 {0 0 0} 0 132 77 67 {0 0 0} 0 133 83 67 {0 0 0} 0 134 193 67 {1 0 0} 0 135 75 68 {0 0 0} 0 136 81 68 {0 0 0} 0 137 92 68 {0 0 0} 0 138 87 69 {0 0 0} 0 139 88 69 {0 0 0} 0 140 89 69 {0 0 0} 0 141 90 70 {0 0 0} 0 142 91 70 {0 0 0} 0 143 92 70 {0 0 0} 0 144 81 71 {0 0 0} 0 145 82 71 {0 0 0} 0 146 83 71 {0 0 0} 0 147 84 72 {0 0 0} 0 148 85 72 {0 0 0} 0 149 86 72 {0 0 0} 0 150 75 73 {0 0 0} 0 151 76 73 {0 0 0} 0 152 77 73 {0 0 0} 0 153 78 74 {0 0 0} 0 154 79 74 {0 0 0} 0 155 80 74 {0 0 0} 0 156 273 75 {0 0 0} 0 157 154 76 {1 0 0} 0 158 274 76 {0 0 0} 0 159 275 77 {0 0 0} 0 160 99 78 {0 0 0} 0 161 100 79 {0 0 0} 0 162 157 79 {0 0 0} 0 163 101 80 {0 0 0} 0 164 160 82 {1 0 0} 0 165 163 85 {0 0 0} 0 166 166 88 {1 0 0} 0 167 169 91 {0 0 0} 0 168 215 93 {0 0 0} 0 169 142 102 {0 0 0} 0 170 144 102 {0 0 0} 0 171 177 102 {0 1 0} 0 172 143 103 {0 0 0} 0 173 145 103 {0 0 0} 0 174 128 104 {0 0 0} 0 175 141 104 {0 0 0} 0 176 146 104 {0 0 0} 0 177 139 105 {0 0 0} 0 178 147 105 {0 0 0} 0 179 180 105 {0 0 0} 0 180 140 106 {0 0 0} 0 181 148 106 {0 0 0} 0 182 131 107 {0 0 0} 0 183 138 107 {0 0 0} 0 184 149 107 {0 0 0} 0 185 136 108 {0 0 0} 0 186 142 108 {0 0 0} 0 187 183 108 {0 1 0} 0 188 137 109 {0 0 0} 0 189 143 109 {0 0 0} 0 190 134 110 {0 0 0} 0 191 135 110 {0 0 0} 0 192 141 110 {0 0 0} 0 193 133 111 {0 0 0} 0 194 139 111 {0 0 0} 0 195 186 111 {0 0 0} 0 196 134 112 {0 0 0} 0 197 140 112 {0 0 0} 0 198 132 113 {0 0 0} 0 199 137 113 {0 0 0} 0 200 138 113 {0 0 0} 0 201 130 114 {0 0 0} 0 202 136 114 {0 0 0} 0 203 189 114 {0 1 0} 0 204 131 115 {0 0 0} 0 205 137 115 {0 0 0} 0 206 129 116 {0 0 0} 0 207 135 116 {0 0 0} 0 208 140 116 {0 0 0} 0 209 127 117 {0 0 0} 0 210 133 117 {0 0 0} 0 211 192 117 {0 0 0} 0 212 128 118 {0 0 0} 0 213 134 118 {0 0 0} 0 214 126 119 {0 0 0} 0 215 132 119 {0 0 0} 0 216 143 119 {0 0 0} 0 217 138 120 {0 0 0} 0 218 139 120 {0 0 0} 0 219 140 120 {0 0 0} 0 220 141 121 {0 0 0} 0 221 142 121 {0 0 0} 0 222 143 121 {0 0 0} 0 223 132 122 {0 0 0} 0 224 133 122 {0 0 0} 0 225 134 122 {0 0 0} 0 226 135 123 {0 0 0} 0 227 136 123 {0 0 0} 0 228 137 123 {0 0 0} 0 229 126 124 {0 0 0} 0 230 127 124 {0 0 0} 0 231 128 124 {0 0 0} 0 232 129 125 {0 0 0} 0 233 130 125 {0 0 0} 0 234 131 125 {0 0 0} 0 235 153 126 {0 0 0} 0 236 276 126 {0 0 0} 0 237 277 128 {0 0 0} 0 238 150 129 {0 0 0} 0 239 156 129 {0 1 0} 0 240 151 130 {0 0 0} 0 241 152 131 {0 0 0} 0 242 159 132 {0 0 0} 0 243 162 135 {0 1 0} 0 244 165 138 {0 0 0} 0 245 168 141 {0 1 0} 0 246 193 153 {0 0 0} 0 247 195 153 {0 0 0} 0 248 194 154 {0 0 0} 0 249 196 154 {0 0 0} 0 250 179 155 {0 0 0} 0 251 192 155 {0 0 0} 0 252 197 155 {0 0 0} 0 253 190 156 {0 0 0} 0 254 198 156 {0 0 0} 0 255 191 157 {0 0 0} 0 256 199 157 {0 0 0} 0 257 182 158 {0 0 0} 0 258 189 158 {0 0 0} 0 259 200 158 {0 0 0} 0 260 187 159 {0 0 0} 0 261 193 159 {0 0 0} 0 262 188 160 {0 0 0} 0 263 194 160 {0 0 0} 0 264 185 161 {0 0 0} 0 265 186 161 {0 0 0} 0 266 192 161 {0 0 0} 0 267 184 162 {0 0 0} 0 268 190 162 {0 0 0} 0 269 185 163 {0 0 0} 0 270 191 163 {0 0 0} 0 271 183 164 {0 0 0} 0 272 188 164 {0 0 0} 0 273 189 164 {0 0 0} 0 274 181 165 {0 0 0} 0 275 187 165 {0 0 0} 0 276 182 166 {0 0 0} 0 277 188 166 {0 0 0} 0 278 180 167 {0 0 0} 0 279 186 167 {0 0 0} 0 280 191 167 {0 0 0} 0 281 178 168 {0 0 0} 0 282 184 168 {0 0 0} 0 283 179 169 {0 0 0} 0 284 185 169 {0 0 0} 0 285 177 170 {0 0 0} 0 286 183 170 {0 0 0} 0 287 194 170 {0 0 0} 0 288 189 171 {0 0 0} 0 289 190 171 {0 0 0} 0 290 191 171 {0 0 0} 0 291 192 172 {0 0 0} 0 292 193 172 {0 0 0} 0 293 194 172 {0 0 0} 0 294 183 173 {0 0 0} 0 295 184 173 {0 0 0} 0 296 185 173 {0 0 0} 0 297 186 174 {0 0 0} 0 298 187 174 {0 0 0} 0 299 188 174 {0 0 0} 0 300 177 175 {0 0 0} 0 301 178 175 {0 0 0} 0 302 179 175 {0 0 0} 0 303 180 176 {0 0 0} 0 304 181 176 {0 0 0} 0 305 182 176 {0 0 0} 0 306 278 177 {0 0 0} 0 307 279 178 {0 0 0} 0 308 280 179 {0 0 0} 0 309 201 180 {0 0 0} 0 310 202 181 {0 0 0} 0 311 203 182 {0 0 0} 0 312 205 204 {0 0 0} 0 313 209 204 {0 0 0} 0 314 212 204 {0 0 0} 0 315 206 205 {0 0 0} 0 316 265 205 {0 0 0} 0 317 266 205 {0 0 0} 0 318 207 206 {0 0 0} 0 319 210 206 {0 0 0} 0 320 214 206 {0 0 0} 0 321 208 207 {0 0 0} 0 322 230 207 {0 0 0} 0 323 267 207 {0 0 0} 0 324 209 208 {0 0 0} 0 325 211 208 {0 0 0} 0 326 213 208 {0 0 0} 0 327 268 209 {0 0 0} 0 328 269 209 {0 0 0} 0 329 251 210 {0 0 0} 0 330 223 211 {0 0 0} 0 331 258 212 {0 0 0} 0 332 244 213 {0 0 0} 0 333 237 214 {0 0 0} 0 334 216 215 {0 0 0} 0 335 217 216 {1 0 0} 0 336 218 216 {0 0 0} 0 337 219 216 {0 0 0} 0 338 220 217 {0 0 0} 0 339 221 217 {0 0 0} 0 340 222 217 {0 0 0} 0 341 224 223 {0 0 0} 0 342 225 223 {0 0 0} 0 343 226 223 {0 0 0} 0 344 227 224 {0 0 0} 0 345 228 224 {0 0 0} 0 346 229 224 {0 0 0} 0 347 231 230 {0 0 0} 0 348 232 230 {0 0 0} 0 349 233 230 {0 0 0} 0 350 234 231 {0 0 0} 0 351 235 231 {0 0 0} 0 352 236 231 {0 0 0} 0 353 238 237 {0 0 0} 0 354 239 237 {0 0 0} 0 355 240 237 {0 0 0} 0 356 241 238 {0 0 0} 0 357 242 238 {0 0 0} 0 358 243 238 {0 0 0} 0 359 245 244 {0 0 0} 0 360 246 244 {0 0 0} 0 361 247 244 {0 0 0} 0 362 248 245 {0 0 0} 0 363 249 245 {0 0 0} 0 364 250 245 {0 0 0} 0 365 252 251 {0 0 0} 0 366 253 251 {0 0 0} 0 367 254 251 {0 0 0} 0 368 255 252 {0 0 0} 0 369 256 252 {0 0 0} 0 370 257 252 {0 0 0} 0 371 259 258 {0 0 0} 0 372 260 258 {0 0 0} 0 373 261 258 {0 0 0} 0 374 262 259 {0 0 0} 0 375 263 259 {0 0 0} 0 376 264 259 {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}