job.id 511 job.name {1952-->1954: ENU2 near SiN-H surface Si3N4 bulk, then ENU-2 loss EtOH , Si bond N-Si3N4 surfac (TSS} job.description { } job.status finished job.submitted {2025-05-27 08:16:07} job.started {2025-05-27 08:16:08} job.finished {2025-06-04 20:18:04} job.queue 2 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 3 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user} data.script set\ MedeADb\ \"C:/MD_3.10.0/Databases/MedeA.db\"\n#\n#\ Basic\ script\ for\ running\ TransitionStateSearch\ calculations\n#\n\npackage\ require\ database\npackage\ require\ MD.Results\npackage\ require\ TransitionStateSearch\npackage\ require\ Options\npackage\ require\ system\npackage\ require\ Simulation\n\n\nproc\ task\ \{args\}\ \{\}\nnamespace\ eval\ ::MD\ \{\}\n\nputs\ \"Opening\ the\ database\"\n\n#\n#\ Hmmm.\ An\ issue\ with\ SQL\ Server\ and\ MySql\ databases\ here\n#\ Need\ to\ try\ both!\n#\n\nopenMedeADb\ \$MedeADb\n\n#\ Drop\ the\ priority\n#\ if\ \{\[catch\ \{\n#\ \ \ \ \ package\ require\ WinUtil\n#\ \ \ \ \ ::WinUtil::priority\ low\n#\ \}\ msg\]\}\ \{\n#\ \ \ \ \ puts\ \"Unable\ to\ lower\ priority:\ \$msg\"\n#\ \}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'transitionstatesearchoptions'\"\]\ 0\]\]\n::TransitionStateSearch::Options\ transitionstatesearchoptions\neval\ transitionstatesearchoptions\ update\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'system'\"\]\ 0\]\]\nSystem\ system\ -data\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'finalsystem'\"\]\ 0\]\]\nif\ \{\$tmp\ !=\ \"\"\}\ \{\n\ \ \ \ System\ finalsystem\ -data\ \$tmp\n\}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'simulationoptions'\"\]\ 0\]\]\nSimulation::Options\ simulationoptions\neval\ simulationoptions\ update\ \$tmp\n\n\tset\ engine\ \[transitionstatesearchoptions\ get\ engine\]\n\tswitch\ \$engine\ \{\n\t\ \ \ \ VASP46\ \ \{\n\t\tpackage\ require\ VAMPBatch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VAMP::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\n\t\t::MD::Results::Handler\ Results\ -file\ Job.xml\n\n\t\tnew\ VAMP::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ \\\n\t\t\ \ \ \ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\ -results\ Results\n\t\t\$VASP\ TransitionStateSearch\n\n\t\tResults\ save\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP52\ \ \{\n\t\tpackage\ require\ VASP52Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP52::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP52::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP53\ \ \{\n\t\tpackage\ require\ VASP53Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP53::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP53::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP6\ \ \{\n\t\tpackage\ require\ VASP6Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP6::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP6::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\}\n data.transitionstatesearchoptions {MD_minimizer BFGS2 Solid-VTST_minimizer Quick-Min VTST_minimizer Global-LBFGS VTST_minimizer_dimer Global-LBFGS _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ TransitionStateSearch _version_ 1.0 calculation {Nudged Elastic Band} center_mass_motion 1 climbing_image 0 convergence 0.25 convergence_dimer 0.1 convergence_for_climbing 1.0 convergence_transitionstatesearch 0.1 damping_factor 1 debug_minimizer 0 description {} dimer_calculation {Dimer method (VASP)} dimer_frozen_mode {for the initial dimer orientation only} dimer_orientation {towards final configuration} dimer_refineTS_RMMDIIS 1 dimer_separation 0.01 double_nudging 0 dynamical_timestep 0.1 dynamical_timestep_dimer 0.1 ending_image 1.0 engine VASP6 finalsystem ::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 {} initialimage9 {} initialimage5 {} initialimage1 {} initialimage6 {} initialimage2 {}} interpolation_range {full range} lower_finalarea_image 0.8 mapReactionPath 1 max_stepnumber 300 max_stepnumber_dimer 100 maximum_number_rotations 1 maximum_rotation_force 1.0 menu .transitionstatesearch minimum_rotation 0.01 minimum_rotation_force 0.01 number_of_images 9 number_of_images_transitionstatesearch 1 number_of_random_directions 1 number_of_refinements 0 optimize_transitionstate 1 quickmin_damping 0.4 quickmin_damping_dimer 0.4 refineTS 0 refineTS_RMMDIIS 0 refineTSmethod {Elastic Band Methods} refine_transitionstate {all identified saddle points} relaxalgo RMM-DIIS search_transitionstate {for the highest saddle point only} shift_dimer 0 spring_constant 0.1 starting_image 0.0 step_size 0.01 step_size_max 0.1 summary {1952-->1954: ENU2 near SiN-H surface Si3N4 bulk, then ENU-2 loss EtOH , Si bond N-Si3N4 surfac (TSS-2)} 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 1.8 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 {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 {} {0.34598427464 0.00553965669102 0.455217262805} 0 N1 1 0.0 1 7 {} {0.481410039673 0.337614605009 0.457903941389} 0 N2 2 0.0 1 7 {} {0.165575811113 0.157005172434 0.456751948595} 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 {} {0.352045363644 0.0177002453357 0.360051634898} 0 N7 7 0.0 1 7 {} {0.480283139414 0.334395642926 0.360830967518} 0 N8 8 0.0 1 7 {} {0.167108610805 0.149483862643 0.360304485851} 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 {} {0.144879153601 0.48333417647 0.409415339504} 0 N16 16 0.0 1 7 {} {0.0172694514757 0.166304146275 0.408174881007} 0 N17 17 0.0 1 7 {} {0.329481226656 0.348151331821 0.407114137375} 0 N18 18 0.0 1 7 {} {0.16662892 0.33326288 0.25684289} 7 N19 19 0.0 1 7 {} {0.331985381006 0.164558101477 0.414106958996} 0 N20 20 0.0 1 7 {} {0.166011363356 0.334549211713 0.360528766517} 0 N21 21 0.0 1 7 {} {0.33333244 0.16664919 0.31129208} 7 N22 22 0.0 1 7 {} {0.157215916784 0.331644865679 0.466221048455} 0 N23 23 0.0 1 7 {} {0.33328421 0.16654483 0.20733158} 7 N24 24 0.0 1 14 {} {0.275237361391 0.382654218084 0.448038410745} 0 Si1 25 0.0 1 14 {} {0.112616753767 0.427444548538 0.465026920739} 0 Si2 26 0.0 1 14 {} {0.0729029596164 0.194652340719 0.463365218} 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 {} {0.29583199204 0.387070166931 0.357924839906} 0 Si7 31 0.0 1 14 {} {0.11227266299 0.412943080972 0.360821720969} 0 Si8 32 0.0 1 14 {} {0.088610083746 0.202438139815 0.360148974242} 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 {} {0.199292262929 0.112619656836 0.410398916651} 0 Si16 40 0.0 1 14 {} {0.387692503844 0.0884534450227 0.409447169268} 0 Si17 41 0.0 1 14 {} {0.406348394463 0.294579964547 0.409317348597} 0 Si18 42 0.0 1 1 {} {0.324836136689 0.0333628213952 0.481733663261} 0 H1 43 0.0 1 1 {} {0.457673841401 0.280802302824 0.481413178989} 0 H2 44 0.0 1 1 {} {0.187053995858 0.136968445334 0.485698768139} 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 {} {0.349139051988 0.508709633022 0.456263841602} 0 N25 52 0.0 1 7 {} {0.483532543742 0.838742599664 0.457839372464} 0 N26 53 0.0 1 7 {} {0.167752312861 0.660203666107 0.456699650655} 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 {} {0.352125380969 0.51773032789 0.360171645787} 0 N31 58 0.0 1 7 {} {0.480839778038 0.834096110195 0.360643907391} 0 N32 59 0.0 1 7 {} {0.166757765782 0.649276747278 0.360170480893} 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 {} {0.144284285793 0.982204964737 0.409153569733} 0 N40 67 0.0 1 7 {} {0.0166784286598 0.66552715484 0.408613873296} 0 N41 68 0.0 1 7 {} {0.329739163117 0.846696759262 0.406456759835} 0 N42 69 0.0 1 7 {} {0.16662892 0.83326288 0.25684289} 7 N43 70 0.0 1 7 {} {0.332562431969 0.66521293957 0.413697286252} 0 N44 71 0.0 1 7 {} {0.165798470138 0.834107627229 0.360716885797} 0 N45 72 0.0 1 7 {} {0.33333244 0.66664919 0.31129208} 7 N46 73 0.0 1 7 {} {0.157663434636 0.831245648121 0.467402458963} 0 N47 74 0.0 1 7 {} {0.33328421 0.66654483 0.20733158} 7 N48 75 0.0 1 14 {} {0.274341611625 0.878734241584 0.447487066316} 0 Si19 76 0.0 1 14 {} {0.112868643587 0.923157545623 0.463762482408} 0 Si20 77 0.0 1 14 {} {0.0691308874183 0.69095741997 0.46624328426} 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 {} {0.296103887438 0.886218569455 0.358056016287} 0 Si25 82 0.0 1 14 {} {0.111668599766 0.911620809895 0.360562106965} 0 Si26 83 0.0 1 14 {} {0.0880729134816 0.701623719183 0.360627630482} 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 {} {0.200779761591 0.614558541625 0.410433087733} 0 Si34 91 0.0 1 14 {} {0.387597646277 0.589869287184 0.409413294932} 0 Si35 92 0.0 1 14 {} {0.411494649604 0.79651517389 0.410505208293} 0 Si36 93 0.0 1 1 {} {0.325555842924 0.536538811605 0.481967710299} 0 H10 94 0.0 1 1 {} {0.45103701958 0.789804689141 0.484061077135} 0 H11 95 0.0 1 1 {} {0.187206150507 0.636256226561 0.485178870687} 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 {} {0.849672432016 0.00913122425885 0.455914802026} 0 N49 103 0.0 1 7 {} {0.980408966588 0.33950234321 0.458182679951} 0 N50 104 0.0 1 7 {} {0.675483055184 0.167220264452 0.456992056286} 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 {} {0.852294749261 0.0172251376946 0.360044136178} 0 N55 109 0.0 1 7 {} {0.981094161456 0.334287580437 0.360424133477} 0 N56 110 0.0 1 7 {} {0.66669776374 0.148721320509 0.360390179273} 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 {} {0.646586929573 0.481538883838 0.407755388579} 0 N64 118 0.0 1 7 {} {0.51747292358 0.165368243098 0.40978054328} 0 N65 119 0.0 1 7 {} {0.829764746823 0.346145767631 0.405689623373} 0 N66 120 0.0 1 7 {} {0.66662892 0.33326288 0.25684289} 7 N67 121 0.0 1 7 {} {0.833404614592 0.165112651956 0.41317527843} 0 N68 122 0.0 1 7 {} {0.664667053848 0.332570022145 0.361014639807} 0 N69 123 0.0 1 7 {} {0.83333244 0.16664919 0.31129208} 7 N70 124 0.0 1 7 {} {0.66134530027 0.332948833645 0.47016179337} 0 N71 125 0.0 1 7 {} {0.83328421 0.16654483 0.20733158} 7 N72 126 0.0 1 14 {} {0.780694034447 0.375792489092 0.449879314745} 0 Si37 127 0.0 1 14 {} {0.608203069377 0.400513497017 0.451398693995} 0 Si38 128 0.0 1 14 {} {0.567005994811 0.182401100145 0.467724240792} 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 {} {0.795867934745 0.38624468809 0.357963898824} 0 Si43 133 0.0 1 14 {} {0.611529135 0.409829397942 0.35847303921} 0 Si44 134 0.0 1 14 {} {0.587269857711 0.199551941358 0.360867140117} 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 {} {0.70216677751 0.114049339603 0.410374204171} 0 Si52 142 0.0 1 14 {} {0.888333801921 0.089635615891 0.409045178154} 0 Si53 143 0.0 1 14 {} {0.911197987147 0.295746562741 0.409839233283} 0 Si54 144 0.0 1 1 {} {0.822757007774 0.0354402807863 0.481019008321} 0 H19 145 0.0 1 1 {} {0.953088065494 0.285276735389 0.482752560394} 0 H20 146 0.0 1 1 {} {0.691208819537 0.137664938276 0.484861655968} 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 {} {0.845787380614 0.503538562791 0.455107947943} 0 N73 154 0.0 1 7 {} {0.981153367473 0.837269214697 0.458482568849} 0 N74 155 0.0 1 7 {} {0.658303882228 0.644767677165 0.457958240805} 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 {} {0.849963132033 0.516923227295 0.360022455055} 0 N79 160 0.0 1 7 {} {0.980139384668 0.833369878324 0.360732515} 0 N80 161 0.0 1 7 {} {0.665372003141 0.647225511176 0.360562079518} 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 {} {0.645315682227 0.983393566814 0.409996375171} 0 N88 169 0.0 1 7 {} {0.517089495554 0.664650059317 0.408592747034} 0 N89 170 0.0 1 7 {} {0.828933075087 0.84552387345 0.406850424613} 0 N90 171 0.0 1 7 {} {0.66662892 0.83326288 0.25684289} 7 N91 172 0.0 1 7 {} {0.83156697743 0.663342477894 0.414676961269} 0 N92 173 0.0 1 7 {} {0.66591528894 0.834306511328 0.360816584365} 0 N93 174 0.0 1 7 {} {0.83333244 0.66664919 0.31129208} 7 N94 175 0.0 1 7 {} {0.660541758992 0.828943934416 0.46708655562} 0 N95 176 0.0 1 7 {} {0.83328421 0.66654483 0.20733158} 7 N96 177 0.0 1 14 {} {0.777303350423 0.883187237635 0.447480278719} 0 Si55 178 0.0 1 14 {} {0.614606228906 0.929551253911 0.467511734961} 0 Si56 179 0.0 1 14 {} {0.573961743127 0.694464085973 0.463351111057} 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 {} {0.796040296943 0.886274045291 0.358094786442} 0 Si61 184 0.0 1 14 {} {0.612099242512 0.913053955416 0.361254304803} 0 Si62 185 0.0 1 14 {} {0.588160260155 0.702372551163 0.360366937669} 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 {} {0.70119609858 0.614458038758 0.410478733634} 0 Si70 193 0.0 1 14 {} {0.888595805095 0.588438044615 0.409348064246} 0 Si71 194 0.0 1 14 {} {0.910489438317 0.795333866761 0.410482306009} 0 Si72 195 0.0 1 1 {} {0.84181637582 0.536857293843 0.484084600724} 0 H28 196 0.0 1 1 {} {0.957561633546 0.780576385887 0.481969064838} 0 H29 197 0.0 1 1 {} {0.702194569123 0.655306764409 0.485490696161} 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 {} {0.399085818149 0.414966840731 0.614032843652} 0 Si73 205 0.0 1 6 {} {0.510019775618 0.420033946406 0.584873760493} 0 C1 206 0.0 1 14 {} {0.625051766261 0.459929087886 0.621128083273} 0 Si74 207 0.0 1 6 {} {0.63548835822 0.53163217598 0.674575335809} 0 C2 208 0.0 1 14 {} {0.541770605413 0.578220758752 0.683055459401} 0 Si75 209 0.0 1 6 {} {0.441745559379 0.541921065892 0.63927517149} 0 C3 210 0.0 1 8 {} {0.627235505717 0.356712837405 0.637819960773} 0 O1 211 0.0 1 8 {} {0.474841495529 0.537228051001 0.729819542752} 0 O2 212 0.0 1 8 {} {0.360420032623 0.333572368115 0.656219927325} 0 O3 213 0.0 1 8 {} {0.617967030856 0.703950982618 0.685614950719} 0 O4 214 0.0 1 8 {} {0.721176871325 0.531706738492 0.586650387736} 0 O5 215 0.0 1 8 {} {0.30814767788 0.384884166042 0.576239368615} 0 O6 216 0.0 1 6 {} {0.223079911574 0.40029958224 0.58331555918} 0 C4 217 0.0 1 6 {} {0.126760474896 0.303061362464 0.595573635842} 0 C5 218 0.0 1 1 {} {0.241761382056 0.458294888215 0.609391283691} 0 H37 219 0.0 1 1 {} {0.211235390942 0.43126007432 0.552061524382} 0 H38 220 0.0 1 1 {} {0.0638967211567 0.318870948941 0.599039905353} 0 H39 221 0.0 1 1 {} {0.135245197533 0.272022684626 0.627311672713} 0 H40 222 0.0 1 1 {} {0.105733798943 0.245275847598 0.569376960303} 0 H41 223 0.0 1 6 {} {0.503012183214 0.575561649395 0.774066924053} 0 C6 224 0.0 1 6 {} {0.416452450697 0.581988464224 0.796139102921} 0 C7 225 0.0 1 1 {} {0.520141978745 0.52388264128 0.793215785127} 0 H42 226 0.0 1 1 {} {0.572614283504 0.650927526848 0.773714683648} 0 H43 227 0.0 1 1 {} {0.435938550926 0.608043439388 0.830862702557} 0 H44 228 0.0 1 1 {} {0.347043200172 0.507211409832 0.796224994451} 0 H45 229 0.0 1 1 {} {0.400180246836 0.63542853836 0.778303118716} 0 H46 230 0.0 1 6 {} {0.647015084522 0.480701220723 0.717555683663} 0 C8 231 0.0 1 6 {} {0.751524391538 0.49063816654 0.723083785388} 0 C9 232 0.0 1 1 {} {0.632587721793 0.514545223652 0.747126403498} 0 H47 233 0.0 1 1 {} {0.588172864613 0.400000840275 0.71797401943} 0 H48 234 0.0 1 1 {} {0.755746246774 0.455160864129 0.754397852838} 0 H49 235 0.0 1 1 {} {0.811656617754 0.570969796547 0.724106740062} 0 H50 236 0.0 1 1 {} {0.768358150001 0.453579326075 0.695604461548} 0 H51 237 0.0 1 6 {} {0.826281522147 0.591818805994 0.598693227635} 0 C10 238 0.0 1 6 {} {0.881132073491 0.531410943631 0.59903257594} 0 C11 239 0.0 1 1 {} {0.861595984344 0.653617946051 0.573993030439} 0 H52 240 0.0 1 1 {} {0.83358563823 0.627594906023 0.631586594306} 0 H53 241 0.0 1 1 {} {0.962092162583 0.581976339562 0.606437712869} 0 H54 242 0.0 1 1 {} {0.876234641775 0.496488853754 0.566340029514} 0 H55 243 0.0 1 1 {} {0.849313475654 0.471296977662 0.624429129988} 0 H56 244 0.0 1 6 {} {0.581236079266 0.774095767067 0.688529221887} 0 C12 245 0.0 1 6 {} {0.663098814737 0.873736453833 0.708007557504} 0 C13 246 0.0 1 1 {} {0.559964006505 0.786461828966 0.654857871302} 0 H57 247 0.0 1 1 {} {0.512110255225 0.742380263006 0.709408384633} 0 H58 248 0.0 1 1 {} {0.636464463509 0.928890784883 0.709663315365} 0 H59 249 0.0 1 1 {} {0.731860005431 0.906106838604 0.687297699178} 0 H60 250 0.0 1 1 {} {0.6834658427 0.862709700891 0.741896932215} 0 H61 251 0.0 1 6 {} {0.625501177965 0.279742239451 0.609771834572} 0 C14 252 0.0 1 6 {} {0.600429385153 0.186465507447 0.637354141695} 0 C15 253 0.0 1 1 {} {0.569303242313 0.25947686549 0.582671950745} 0 H62 254 0.0 1 1 {} {0.700412038869 0.309432491027 0.593675069995} 0 H63 255 0.0 1 1 {} {0.599081844206 0.127064601436 0.615950637707} 0 H64 256 0.0 1 1 {} {0.525592498705 0.155791771335 0.653221430675} 0 H65 257 0.0 1 1 {} {0.65723513356 0.204789577288 0.663710749632} 0 H66 258 0.0 1 6 {} {0.349325283768 0.234452696741 0.656913123197} 0 C16 259 0.0 1 6 {} {0.242473591122 0.151470038105 0.645086228078} 0 C17 260 0.0 1 1 {} {0.404998225659 0.231454697558 0.634246374886} 0 H67 261 0.0 1 1 {} {0.368897815027 0.222820512731 0.690978402009} 0 H68 262 0.0 1 1 {} {0.186584445172 0.152680626565 0.667931504785} 0 H69 263 0.0 1 1 {} {0.236823310188 0.076637186938 0.647683005261} 0 H70 264 0.0 1 1 {} {0.222266503089 0.160426401968 0.610875069796} 0 H71 265 0.0 1 1 {} {0.53027666235 0.474736943376 0.557265676009} 0 H72 266 0.0 1 1 {} {0.489285258854 0.346267278206 0.569530161598} 0 H73 267 0.0 1 1 {} {0.7067325489 0.605200270838 0.670476268773} 0 H74 268 0.0 1 1 {} {0.471713334582 0.597741520981 0.61182439077} 0 H75 269 0.0 1 1 {} {0.37858517767 0.546713515196 0.6547076831} 0 H76 270 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 127 1 0 0 25 22 0 1 37 9 0 0 32 16 0 0 41 7 0 0 37 3 0 0 30 20 0 0 41 17 0 0 32 8 0 0 25 15 0 1 27 23 0 0 35 7 0 0 38 4 0 0 29 23 0 0 29 5 0 0 38 14 0 0 33 21 0 0 36 18 0 0 31 15 0 0 26 2 0 1 24 22 0 1 40 6 0 0 87 12 0 0 36 11 0 0 45 3 0 0 35 13 0 0 26 22 0 1 31 20 0 0 41 1 0 0 106 28 0 0 28 23 0 0 32 20 0 0 84 9 0 0 112 34 0 0 34 12 0 0 37 18 0 0 33 14 0 0 90 15 0 0 38 10 0 0 40 0 0 0 34 6 0 0 40 19 0 0 39 2 0 0 39 19 0 0 26 16 0 1 41 19 0 0 47 5 0 0 44 2 0 0 34 21 0 0 35 11 0 0 30 17 0 0 38 18 0 0 39 8 0 0 31 9 0 0 32 10 0 0 46 4 0 0 27 14 0 0 29 13 0 0 50 29 0 0 57 30 0 0 35 21 0 0 118 40 0 0 115 37 0 0 28 12 0 0 78 3 0 0 30 11 0 0 36 5 0 0 24 17 0 1 49 28 0 0 43 1 0 0 75 0 0 1 133 7 0 0 48 27 0 0 42 0 0 0 33 8 0 0 178 52 0 0 76 73 0 1 88 60 0 0 83 67 0 0 92 58 0 0 88 54 0 0 81 71 0 0 92 68 0 0 83 59 0 0 76 66 0 1 78 74 0 0 86 58 0 0 89 55 0 0 80 74 0 0 80 56 0 0 89 65 0 0 84 72 0 0 87 69 0 0 82 66 0 0 77 53 0 1 75 73 0 1 91 57 0 0 63 36 0 0 87 62 0 0 96 54 0 0 86 64 0 0 77 73 0 1 82 71 0 0 92 52 0 0 157 79 0 0 79 74 0 0 83 71 0 0 60 33 0 0 163 85 0 0 85 63 0 0 88 69 0 0 84 65 0 0 66 39 0 0 89 61 0 0 91 51 0 0 85 57 0 0 91 70 0 0 90 53 0 0 90 70 0 0 77 67 0 1 92 70 0 0 98 56 0 0 95 53 0 0 85 72 0 0 86 62 0 0 81 68 0 0 89 69 0 0 90 59 0 0 82 60 0 0 83 61 0 0 97 55 0 0 78 65 0 0 80 64 0 0 101 80 0 0 81 6 0 0 86 72 0 0 169 91 0 0 166 88 0 0 79 63 0 0 54 27 0 0 81 62 0 0 87 56 0 0 75 68 0 1 100 79 0 0 94 52 0 0 51 24 0 1 184 58 0 0 99 78 0 0 93 51 0 0 84 59 0 0 103 25 0 0 127 124 0 1 139 111 0 0 134 118 0 0 143 109 0 0 139 105 0 0 132 122 0 0 143 119 0 0 134 110 0 0 127 117 0 1 129 125 0 0 137 109 0 0 140 106 0 0 131 125 0 0 131 107 0 0 140 116 0 0 135 123 0 0 138 120 0 0 133 117 0 0 128 104 0 1 126 124 0 1 142 108 0 0 189 114 0 0 138 113 0 0 147 105 0 0 137 115 0 0 128 124 0 1 133 122 0 0 143 103 0 0 130 4 0 0 130 125 0 0 134 122 0 0 186 111 0 0 136 10 0 0 136 114 0 0 139 120 0 0 135 116 0 0 192 117 0 0 140 112 0 0 142 102 0 0 136 108 0 0 142 121 0 0 141 104 0 0 141 121 0 0 128 118 0 1 143 121 0 0 149 107 0 0 146 104 0 0 136 123 0 0 137 113 0 0 132 119 0 0 140 120 0 0 141 110 0 0 133 111 0 0 134 112 0 0 148 106 0 0 129 116 0 0 131 115 0 0 152 131 0 0 159 132 0 0 137 123 0 0 142 16 0 0 139 13 0 0 130 114 0 0 180 105 0 0 132 113 0 0 138 107 0 0 126 119 0 1 151 130 0 0 145 103 0 0 177 102 0 1 109 31 0 0 150 129 0 0 144 102 0 0 135 110 0 0 154 76 0 0 178 175 0 1 190 162 0 0 185 169 0 0 194 160 0 0 190 156 0 0 183 173 0 0 194 170 0 0 185 161 0 0 178 168 0 1 180 176 0 0 188 160 0 0 191 157 0 0 182 176 0 0 182 158 0 0 191 167 0 0 186 174 0 0 189 171 0 0 184 168 0 0 179 155 0 1 177 175 0 1 193 159 0 0 165 138 0 0 189 164 0 0 198 156 0 0 188 166 0 0 179 175 0 1 184 173 0 0 194 154 0 0 181 55 0 0 181 176 0 0 185 173 0 0 162 135 0 0 187 61 0 0 187 165 0 0 190 171 0 0 186 167 0 0 168 141 0 0 191 163 0 0 193 153 0 0 187 159 0 0 193 172 0 0 192 155 0 0 192 172 0 0 179 169 0 1 194 172 0 0 200 158 0 0 187 174 0 0 188 164 0 0 183 170 0 0 191 171 0 0 192 161 0 0 184 162 0 0 185 163 0 0 199 157 0 0 180 167 0 0 182 166 0 0 203 182 0 0 183 108 0 0 188 174 0 0 193 67 0 0 190 64 0 0 181 165 0 0 156 129 0 0 183 164 0 0 189 158 0 0 177 170 0 1 202 181 0 0 196 154 0 0 153 126 0 1 160 82 0 0 201 180 0 0 195 153 0 0 186 161 0 0 197 155 0 0 205 204 0 0 206 205 0 0 207 206 0 0 208 207 0 0 209 208 0 0 209 204 0 0 210 206 0 0 211 208 0 0 212 204 0 0 213 208 0 0 214 206 0 0 215 204 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 0 223 211 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 0 230 207 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 0 237 214 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 0 244 213 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 0 251 210 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 0 258 212 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 0 265 205 0 0 266 205 0 0 267 207 0 0 268 209 0 0 269 209 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 1 127 {0 0 0} 0 1 25 22 {0 0 0} 0 2 9 37 {0 0 0} 0 3 32 16 {0 0 0} 0 4 7 41 {0 0 0} 0 5 37 3 {0 0 0} 0 6 30 20 {0 0 0} 0 7 17 41 {0 0 0} 0 8 8 32 {0 0 0} 0 9 15 25 {0 0 0} 0 10 27 23 {0 0 0} 0 11 35 7 {0 0 0} 0 12 4 38 {0 0 0} 0 13 23 29 {0 0 0} 0 14 5 29 {0 0 0} 0 15 14 38 {0 0 0} 0 16 21 33 {0 0 0} 0 17 36 18 {0 0 0} 0 18 31 15 {0 0 0} 0 19 26 2 {0 0 0} 0 20 22 24 {0 0 0} 0 21 6 40 {0 0 0} 0 22 12 87 {0 -1 0} 0 23 11 36 {0 0 0} 0 24 45 3 {0 0 0} 0 25 35 13 {0 0 0} 0 26 26 22 {0 0 0} 0 27 31 20 {0 0 0} 0 28 1 41 {0 0 0} 0 29 28 106 {0 0 0} 0 30 28 23 {0 0 0} 0 31 20 32 {0 0 0} 0 32 9 84 {0 0 0} 0 33 34 112 {0 0 0} 0 34 34 12 {0 0 0} 0 35 37 18 {0 0 0} 0 36 14 33 {0 0 0} 0 37 15 90 {0 0 0} 0 38 38 10 {0 0 0} 0 39 0 40 {0 0 0} 0 40 34 6 {0 0 0} 0 41 40 19 {0 0 0} 0 42 39 2 {0 0 0} 0 43 39 19 {0 0 0} 0 44 26 16 {0 0 0} 0 45 19 41 {0 0 0} 0 46 5 47 {0 0 0} 0 47 44 2 {0 0 0} 0 48 34 21 {0 0 0} 0 49 11 35 {0 0 0} 0 50 17 30 {0 0 0} 0 51 38 18 {0 0 0} 0 52 8 39 {0 0 0} 0 53 9 31 {0 0 0} 0 54 32 10 {0 0 0} 0 55 4 46 {0 0 0} 0 56 14 27 {0 0 0} 0 57 29 13 {0 0 0} 0 58 50 29 {0 0 0} 0 59 30 57 {0 0 0} 0 60 35 21 {0 0 0} 0 61 40 118 {0 0 0} 0 62 37 115 {-1 0 0} 0 63 28 12 {0 0 0} 0 64 3 78 {0 0 0} 0 65 11 30 {0 0 0} 0 66 36 5 {0 0 0} 0 67 17 24 {0 0 0} 0 68 28 49 {0 0 0} 0 69 43 1 {0 0 0} 0 70 0 75 {0 -1 0} 0 71 7 133 {0 0 0} 0 72 27 48 {0 0 0} 0 73 42 0 {0 0 0} 0 74 33 8 {0 0 0} 0 75 52 178 {0 0 0} 0 76 76 73 {0 0 0} 0 77 60 88 {0 0 0} 0 78 83 67 {0 0 0} 0 79 58 92 {0 0 0} 0 80 88 54 {0 0 0} 0 81 81 71 {0 0 0} 0 82 68 92 {0 0 0} 0 83 59 83 {0 0 0} 0 84 66 76 {0 0 0} 0 85 78 74 {0 0 0} 0 86 86 58 {0 0 0} 0 87 55 89 {0 0 0} 0 88 74 80 {0 0 0} 0 89 56 80 {0 0 0} 0 90 65 89 {0 0 0} 0 91 72 84 {0 0 0} 0 92 87 69 {0 0 0} 0 93 82 66 {0 0 0} 0 94 77 53 {0 0 0} 0 95 73 75 {0 0 0} 0 96 57 91 {0 0 0} 0 97 63 36 {0 0 0} 0 98 62 87 {0 0 0} 0 99 96 54 {0 0 0} 0 100 86 64 {0 0 0} 0 101 77 73 {0 0 0} 0 102 82 71 {0 0 0} 0 103 52 92 {0 0 0} 0 104 79 157 {0 0 0} 0 105 79 74 {0 0 0} 0 106 71 83 {0 0 0} 0 107 60 33 {0 1 0} 0 108 85 163 {0 0 0} 0 109 85 63 {0 0 0} 0 110 88 69 {0 0 0} 0 111 65 84 {0 0 0} 0 112 66 39 {0 1 0} 0 113 89 61 {0 0 0} 0 114 51 91 {0 0 0} 0 115 85 57 {0 0 0} 0 116 91 70 {0 0 0} 0 117 90 53 {0 0 0} 0 118 90 70 {0 0 0} 0 119 77 67 {0 0 0} 0 120 70 92 {0 0 0} 0 121 56 98 {0 0 0} 0 122 95 53 {0 0 0} 0 123 85 72 {0 0 0} 0 124 62 86 {0 0 0} 0 125 68 81 {0 0 0} 0 126 89 69 {0 0 0} 0 127 59 90 {0 0 0} 0 128 60 82 {0 0 0} 0 129 83 61 {0 0 0} 0 130 55 97 {0 0 0} 0 131 65 78 {0 0 0} 0 132 80 64 {0 0 0} 0 133 101 80 {0 0 0} 0 134 81 6 {0 1 0} 0 135 86 72 {0 0 0} 0 136 91 169 {0 0 0} 0 137 88 166 {-1 0 0} 0 138 79 63 {0 0 0} 0 139 54 27 {0 1 0} 0 140 62 81 {0 0 0} 0 141 87 56 {0 0 0} 0 142 68 75 {0 0 0} 0 143 79 100 {0 0 0} 0 144 94 52 {0 0 0} 0 145 51 24 {0 0 0} 0 146 58 184 {0 0 0} 0 147 78 99 {0 0 0} 0 148 93 51 {0 0 0} 0 149 84 59 {0 0 0} 0 150 103 25 {1 0 0} 0 151 127 124 {0 0 0} 0 152 111 139 {0 0 0} 0 153 134 118 {0 0 0} 0 154 109 143 {0 0 0} 0 155 139 105 {0 0 0} 0 156 132 122 {0 0 0} 0 157 119 143 {0 0 0} 0 158 110 134 {0 0 0} 0 159 117 127 {0 0 0} 0 160 129 125 {0 0 0} 0 161 137 109 {0 0 0} 0 162 106 140 {0 0 0} 0 163 125 131 {0 0 0} 0 164 107 131 {0 0 0} 0 165 116 140 {0 0 0} 0 166 123 135 {0 0 0} 0 167 138 120 {0 0 0} 0 168 133 117 {0 0 0} 0 169 128 104 {0 0 0} 0 170 124 126 {0 0 0} 0 171 108 142 {0 0 0} 0 172 114 189 {0 -1 0} 0 173 113 138 {0 0 0} 0 174 147 105 {0 0 0} 0 175 137 115 {0 0 0} 0 176 128 124 {0 0 0} 0 177 133 122 {0 0 0} 0 178 103 143 {0 0 0} 0 179 130 4 {1 0 0} 0 180 130 125 {0 0 0} 0 181 122 134 {0 0 0} 0 182 111 186 {0 0 0} 0 183 136 10 {1 0 0} 0 184 136 114 {0 0 0} 0 185 139 120 {0 0 0} 0 186 116 135 {0 0 0} 0 187 117 192 {0 0 0} 0 188 140 112 {0 0 0} 0 189 102 142 {0 0 0} 0 190 136 108 {0 0 0} 0 191 142 121 {0 0 0} 0 192 141 104 {0 0 0} 0 193 141 121 {0 0 0} 0 194 128 118 {0 0 0} 0 195 121 143 {0 0 0} 0 196 107 149 {0 0 0} 0 197 146 104 {0 0 0} 0 198 136 123 {0 0 0} 0 199 113 137 {0 0 0} 0 200 119 132 {0 0 0} 0 201 140 120 {0 0 0} 0 202 110 141 {0 0 0} 0 203 111 133 {0 0 0} 0 204 134 112 {0 0 0} 0 205 106 148 {0 0 0} 0 206 116 129 {0 0 0} 0 207 131 115 {0 0 0} 0 208 152 131 {0 0 0} 0 209 132 159 {0 0 0} 0 210 137 123 {0 0 0} 0 211 142 16 {1 0 0} 0 212 139 13 {0 0 0} 0 213 130 114 {0 0 0} 0 214 105 180 {0 0 0} 0 215 113 132 {0 0 0} 0 216 138 107 {0 0 0} 0 217 119 126 {0 0 0} 0 218 130 151 {0 0 0} 0 219 145 103 {0 0 0} 0 220 102 177 {0 -1 0} 0 221 109 31 {1 0 0} 0 222 129 150 {0 0 0} 0 223 144 102 {0 0 0} 0 224 135 110 {0 0 0} 0 225 154 76 {1 0 0} 0 226 178 175 {0 0 0} 0 227 162 190 {0 0 0} 0 228 185 169 {0 0 0} 0 229 160 194 {0 0 0} 0 230 190 156 {0 0 0} 0 231 183 173 {0 0 0} 0 232 170 194 {0 0 0} 0 233 161 185 {0 0 0} 0 234 168 178 {0 0 0} 0 235 180 176 {0 0 0} 0 236 188 160 {0 0 0} 0 237 157 191 {0 0 0} 0 238 176 182 {0 0 0} 0 239 158 182 {0 0 0} 0 240 167 191 {0 0 0} 0 241 174 186 {0 0 0} 0 242 189 171 {0 0 0} 0 243 184 168 {0 0 0} 0 244 179 155 {0 0 0} 0 245 175 177 {0 0 0} 0 246 159 193 {0 0 0} 0 247 165 138 {0 0 0} 0 248 164 189 {0 0 0} 0 249 198 156 {0 0 0} 0 250 188 166 {0 0 0} 0 251 179 175 {0 0 0} 0 252 184 173 {0 0 0} 0 253 154 194 {0 0 0} 0 254 181 55 {1 0 0} 0 255 181 176 {0 0 0} 0 256 173 185 {0 0 0} 0 257 162 135 {0 1 0} 0 258 187 61 {1 0 0} 0 259 187 165 {0 0 0} 0 260 190 171 {0 0 0} 0 261 167 186 {0 0 0} 0 262 168 141 {0 1 0} 0 263 191 163 {0 0 0} 0 264 153 193 {0 0 0} 0 265 187 159 {0 0 0} 0 266 193 172 {0 0 0} 0 267 192 155 {0 0 0} 0 268 192 172 {0 0 0} 0 269 179 169 {0 0 0} 0 270 172 194 {0 0 0} 0 271 158 200 {0 0 0} 0 272 187 174 {0 0 0} 0 273 164 188 {0 0 0} 0 274 170 183 {0 0 0} 0 275 191 171 {0 0 0} 0 276 161 192 {0 0 0} 0 277 162 184 {0 0 0} 0 278 185 163 {0 0 0} 0 279 157 199 {0 0 0} 0 280 167 180 {0 0 0} 0 281 182 166 {0 0 0} 0 282 203 182 {0 0 0} 0 283 183 108 {0 1 0} 0 284 188 174 {0 0 0} 0 285 193 67 {1 0 0} 0 286 190 64 {0 0 0} 0 287 181 165 {0 0 0} 0 288 156 129 {0 1 0} 0 289 164 183 {0 0 0} 0 290 189 158 {0 0 0} 0 291 170 177 {0 0 0} 0 292 181 202 {0 0 0} 0 293 196 154 {0 0 0} 0 294 153 126 {0 0 0} 0 295 160 82 {1 0 0} 0 296 180 201 {0 0 0} 0 297 195 153 {0 0 0} 0 298 186 161 {0 0 0} 0 299 155 197 {0 0 0} 0 300 204 205 {0 0 0} 0 301 205 206 {0 0 0} 0 302 206 207 {0 0 0} 0 303 207 208 {0 0 0} 0 304 208 209 {0 0 0} 0 305 204 209 {0 0 0} 0 306 206 210 {0 0 0} 0 307 208 211 {0 0 0} 0 308 204 212 {0 0 0} 0 309 208 213 {0 0 0} 0 310 206 214 {0 0 0} 0 311 204 215 {0 0 0} 0 312 215 216 {0 0 0} 0 313 217 216 {0 0 0} 0 314 218 216 {0 0 0} 0 315 219 216 {0 0 0} 0 316 220 217 {0 0 0} 0 317 221 217 {0 0 0} 0 318 222 217 {0 0 0} 0 319 211 223 {0 0 0} 0 320 224 223 {0 0 0} 0 321 225 223 {0 0 0} 0 322 226 223 {0 0 0} 0 323 227 224 {0 0 0} 0 324 228 224 {0 0 0} 0 325 229 224 {0 0 0} 0 326 207 230 {0 0 0} 0 327 231 230 {0 0 0} 0 328 232 230 {0 0 0} 0 329 233 230 {0 0 0} 0 330 234 231 {0 0 0} 0 331 235 231 {0 0 0} 0 332 236 231 {0 0 0} 0 333 214 237 {0 0 0} 0 334 238 237 {0 0 0} 0 335 239 237 {0 0 0} 0 336 240 237 {0 0 0} 0 337 241 238 {0 0 0} 0 338 242 238 {0 0 0} 0 339 243 238 {0 0 0} 0 340 213 244 {0 0 0} 0 341 245 244 {0 0 0} 0 342 246 244 {0 0 0} 0 343 247 244 {0 0 0} 0 344 248 245 {0 0 0} 0 345 249 245 {0 0 0} 0 346 250 245 {0 0 0} 0 347 210 251 {0 0 0} 0 348 252 251 {0 0 0} 0 349 253 251 {0 0 0} 0 350 254 251 {0 0 0} 0 351 255 252 {0 0 0} 0 352 256 252 {0 0 0} 0 353 257 252 {0 0 0} 0 354 212 258 {0 0 0} 0 355 259 258 {0 0 0} 0 356 260 258 {0 0 0} 0 357 261 258 {0 0 0} 0 358 262 259 {0 0 0} 0 359 263 259 {0 0 0} 0 360 264 259 {0 0 0} 0 361 205 265 {0 0 0} 0 362 205 266 {0 0 0} 0 363 207 267 {0 0 0} 0 364 209 268 {0 0 0} 0 365 209 269 {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 {} {0.345729164521 0.00677734650146 0.455286497344} 0 N1 1 0.0 1 7 {} {0.484330024619 0.336020041192 0.456245242517} 0 N2 2 0.0 1 7 {} {0.157486062104 0.149579570152 0.456291584274} 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 {} {0.35288957512 0.0175993609773 0.359974495232} 0 N7 7 0.0 1 7 {} {0.48024179658 0.334502400706 0.36075849352} 0 N8 8 0.0 1 7 {} {0.166277571107 0.148394058039 0.360222706627} 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 {} {0.149322152816 0.484348207588 0.406509353181} 0 N16 16 0.0 1 7 {} {0.0173081449811 0.169952668308 0.408409434232} 0 N17 17 0.0 1 7 {} {0.329437798883 0.349075817791 0.409440324333} 0 N18 18 0.0 1 7 {} {0.16662892 0.33326288 0.25684289} 7 N19 19 0.0 1 7 {} {0.331083839015 0.164628067143 0.41348136118} 0 N20 20 0.0 1 7 {} {0.165923473006 0.333227440624 0.359403107812} 0 N21 21 0.0 1 7 {} {0.33333244 0.16664919 0.31129208} 7 N22 22 0.0 1 7 {} {0.166782425061 0.339461933507 0.464437847622} 0 N23 23 0.0 1 7 {} {0.33328421 0.16654483 0.20733158} 7 N24 24 0.0 1 14 {} {0.295318530753 0.38302033206 0.460020284636} 0 Si1 25 0.0 1 14 {} {0.110078438557 0.402246066141 0.449415769946} 0 Si2 26 0.0 1 14 {} {0.0687406522162 0.189710407606 0.466230195153} 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 {} {0.296910605689 0.386270997181 0.360008468554} 0 Si7 31 0.0 1 14 {} {0.11326065625 0.410308243788 0.35815863888} 0 Si8 32 0.0 1 14 {} {0.0884188636904 0.201339812923 0.360439791222} 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 {} {0.197342398079 0.11083758934 0.410599996293} 0 Si16 40 0.0 1 14 {} {0.386410622178 0.0888704520662 0.409333763762} 0 Si17 41 0.0 1 14 {} {0.404596876065 0.294435940266 0.409134684958} 0 Si18 42 0.0 1 1 {} {0.316701281853 0.031642679047 0.480185753657} 0 H1 43 0.0 1 1 {} {0.454378919683 0.286160537315 0.482323021506} 0 H2 44 0.0 1 1 {} {0.169512536594 0.117109688465 0.484023977172} 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 {} {0.366309749151 0.515713937691 0.461147647536} 0 N25 52 0.0 1 7 {} {0.484934912284 0.837818238161 0.45755566724} 0 N26 53 0.0 1 7 {} {0.160302419394 0.645826307468 0.457940909433} 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 {} {0.35247069098 0.517729315127 0.36112991836} 0 N31 58 0.0 1 7 {} {0.481096612839 0.833750959817 0.360675663523} 0 N32 59 0.0 1 7 {} {0.166790316148 0.648683278141 0.360220625658} 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 {} {0.14587691501 0.981063515407 0.409718984697} 0 N40 67 0.0 1 7 {} {0.0186474458737 0.664442760124 0.408793787687} 0 N41 68 0.0 1 7 {} {0.329299089228 0.845403363597 0.406789477754} 0 N42 69 0.0 1 7 {} {0.16662892 0.83326288 0.25684289} 7 N43 70 0.0 1 7 {} {0.333086450208 0.66419561215 0.414212654071} 0 N44 71 0.0 1 7 {} {0.166405920442 0.834057525654 0.360341242948} 0 N45 72 0.0 1 7 {} {0.33333244 0.66664919 0.31129208} 7 N46 73 0.0 1 7 {} {0.158105027937 0.826622165206 0.466961605541} 0 N47 74 0.0 1 7 {} {0.33328421 0.66654483 0.20733158} 7 N48 75 0.0 1 14 {} {0.273757659564 0.880686606633 0.446685577523} 0 Si19 76 0.0 1 14 {} {0.11522486694 0.926229554123 0.467699721} 0 Si20 77 0.0 1 14 {} {0.0687746537268 0.688887734192 0.46785750164} 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 {} {0.29646859367 0.886208928435 0.35816031235} 0 Si25 82 0.0 1 14 {} {0.112559065276 0.912324703966 0.361146696055} 0 Si26 83 0.0 1 14 {} {0.0886272733524 0.702180830631 0.36074446691} 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 {} {0.202757417294 0.616807117876 0.410414985692} 0 Si34 91 0.0 1 14 {} {0.388047809168 0.587150510142 0.411548378927} 0 Si35 92 0.0 1 14 {} {0.411575967936 0.795715593635 0.410469340888} 0 Si36 93 0.0 1 1 {} {0.0322316376825 0.451729882664 0.572810858775} 0 H10 94 0.0 1 1 {} {0.446883367119 0.800234328882 0.485750566769} 0 H11 95 0.0 1 1 {} {0.203083337976 0.652349860256 0.485327896101} 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 {} {0.848490537618 0.00836015951725 0.455229054038} 0 N49 103 0.0 1 7 {} {0.982776085069 0.340794883211 0.457657054135} 0 N50 104 0.0 1 7 {} {0.672337113194 0.161931740742 0.456819596186} 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 {} {0.85248117603 0.0175162162048 0.360065634706} 0 N55 109 0.0 1 7 {} {0.981398065682 0.335637298171 0.360372868682} 0 N56 110 0.0 1 7 {} {0.666610552413 0.148211557803 0.360480499483} 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 {} {0.649302657273 0.481111719955 0.407592945178} 0 N64 118 0.0 1 7 {} {0.516961857437 0.164207906566 0.410000437727} 0 N65 119 0.0 1 7 {} {0.829335214436 0.346143568955 0.406248898003} 0 N66 120 0.0 1 7 {} {0.66662892 0.33326288 0.25684289} 7 N67 121 0.0 1 7 {} {0.833216755389 0.165239742605 0.413392740242} 0 N68 122 0.0 1 7 {} {0.664487678096 0.33205794138 0.361502475914} 0 N69 123 0.0 1 7 {} {0.83333244 0.16664919 0.31129208} 7 N70 124 0.0 1 7 {} {0.664370029392 0.33350518901 0.471609768689} 0 N71 125 0.0 1 7 {} {0.83328421 0.16654483 0.20733158} 7 N72 126 0.0 1 14 {} {0.780414202936 0.380749207823 0.448548333619} 0 Si37 127 0.0 1 14 {} {0.60925283467 0.395495433945 0.449423139704} 0 Si38 128 0.0 1 14 {} {0.56510378922 0.177192482822 0.468041000159} 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 {} {0.79557801925 0.386249279401 0.357807492253} 0 Si43 133 0.0 1 14 {} {0.610976278679 0.409469366246 0.358250171167} 0 Si44 134 0.0 1 14 {} {0.586487134535 0.198470280315 0.361100753689} 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 {} {0.701219069532 0.112487923538 0.410352772106} 0 Si52 142 0.0 1 14 {} {0.889307055099 0.0902278192601 0.408921960312} 0 Si53 143 0.0 1 14 {} {0.909026497275 0.294662819466 0.408985455625} 0 Si54 144 0.0 1 1 {} {0.826631193518 0.0364233748898 0.481483248988} 0 H19 145 0.0 1 1 {} {0.963765337587 0.281819243269 0.480029389602} 0 H20 146 0.0 1 1 {} {0.688814851446 0.133014008755 0.48466600868} 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 {} {0.849981373525 0.506521457375 0.455036954595} 0 N73 154 0.0 1 7 {} {0.98216961932 0.837557645932 0.458399238408} 0 N74 155 0.0 1 7 {} {0.66202364308 0.646421219062 0.45672696576} 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 {} {0.850519794791 0.516629858614 0.359973626801} 0 N79 160 0.0 1 7 {} {0.980739444457 0.833534095659 0.360455391983} 0 N80 161 0.0 1 7 {} {0.664836266835 0.646346462727 0.360516622236} 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 {} {0.646452072817 0.982155310959 0.410032067648} 0 N88 169 0.0 1 7 {} {0.518317452233 0.667988301162 0.408264425508} 0 N89 170 0.0 1 7 {} {0.829383187677 0.845288583475 0.406624800059} 0 N90 171 0.0 1 7 {} {0.66662892 0.83326288 0.25684289} 7 N91 172 0.0 1 7 {} {0.833480601622 0.663816139046 0.413633014511} 0 N92 173 0.0 1 7 {} {0.66655301498 0.83422008333 0.360599076439} 0 N93 174 0.0 1 7 {} {0.83333244 0.66664919 0.31129208} 7 N94 175 0.0 1 7 {} {0.662707837566 0.828373872003 0.468536274822} 0 N95 176 0.0 1 7 {} {0.83328421 0.66654483 0.20733158} 7 N96 177 0.0 1 14 {} {0.7791810445 0.882574957771 0.447893825126} 0 Si55 178 0.0 1 14 {} {0.615004944113 0.929357739403 0.467777862657} 0 Si56 179 0.0 1 14 {} {0.582123804607 0.698289539176 0.459677110265} 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 {} {0.796811632856 0.88659766431 0.358130642063} 0 Si61 184 0.0 1 14 {} {0.612419372274 0.912548229214 0.361148432311} 0 Si62 185 0.0 1 14 {} {0.588544687302 0.702546017488 0.359880537928} 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 {} {0.703647199742 0.614409161695 0.409832531247} 0 Si70 193 0.0 1 14 {} {0.891171718134 0.590097816673 0.408821766779} 0 Si71 194 0.0 1 14 {} {0.912910091349 0.796445434991 0.410588092402} 0 Si72 195 0.0 1 1 {} {0.851748225675 0.542683987914 0.484001365312} 0 H28 196 0.0 1 1 {} {0.956359650617 0.780113581066 0.48145919321} 0 H29 197 0.0 1 1 {} {0.697614788756 0.646272660683 0.485856416714} 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 {} {0.451196566172 0.585048721179 0.506427440705} 0 Si73 205 0.0 1 6 {} {0.500970843956 0.509861707188 0.536435520926} 0 C1 206 0.0 1 14 {} {0.598658451442 0.564280668456 0.581292011202} 0 Si74 207 0.0 1 6 {} {0.590102436969 0.664999729211 0.614139977647} 0 C2 208 0.0 1 14 {} {0.465700802942 0.66496069735 0.607303866197} 0 Si75 209 0.0 1 6 {} {0.394395999754 0.624934858444 0.55244302667} 0 C3 210 0.0 1 8 {} {0.581136046093 0.473930245809 0.61755724359} 0 O1 211 0.0 1 8 {} {0.396272751559 0.58713239464 0.647916793104} 0 O2 212 0.0 1 8 {} {0.32196934636 0.332501642914 0.503140539409} 0 O3 213 0.0 1 8 {} {0.482398216744 0.780830258602 0.613172615927} 0 O4 214 0.0 1 8 {} {0.711505975646 0.605198241233 0.555985425729} 0 O5 215 0.0 1 8 {} {0.0755416857084 0.428726858863 0.586221809326} 0 O6 216 0.0 1 6 {} {0.0163747316585 0.350344939969 0.618030776117} 0 C4 217 0.0 1 6 {} {-0.0668085120752 0.253724295235 0.596732258122} 0 C5 218 0.0 1 1 {} {0.0714305562911 0.335262727349 0.635170639368} 0 H37 219 0.0 1 1 {} {-0.0157523574395 0.37909866882 0.64342345766} 0 H38 220 0.0 1 1 {} {-0.106855298216 0.194912183111 0.622278840084} 0 H39 221 0.0 1 1 {} {-0.0350823628623 0.223995928445 0.571889382226} 0 H40 222 0.0 1 1 {} {-0.123627448471 0.267160066319 0.580135912768} 0 H41 223 0.0 1 6 {} {0.296531709861 0.563170683564 0.661487866665} 0 C6 224 0.0 1 6 {} {0.262715962927 0.487522977599 0.699601923342} 0 C7 225 0.0 1 1 {} {0.29758506871 0.63318153598 0.672220657438} 0 H42 226 0.0 1 1 {} {0.243101100325 0.53142182758 0.63321667858} 0 H43 227 0.0 1 1 {} {0.186362121004 0.468086162861 0.711008315301} 0 H44 228 0.0 1 1 {} {0.315240545955 0.519144313481 0.727963062379} 0 H45 229 0.0 1 1 {} {0.260796151505 0.41739508949 0.689004999512} 0 H46 230 0.0 1 6 {} {0.615388933533 0.668765656056 0.664615000308} 0 C8 231 0.0 1 6 {} {0.725401216342 0.700316432364 0.675375664528} 0 C9 232 0.0 1 1 {} {0.596901031193 0.721337861827 0.682020569104} 0 H47 233 0.0 1 1 {} {0.564615066699 0.593728580773 0.679114961474} 0 H48 234 0.0 1 1 {} {0.737339674692 0.704282733464 0.711693472367} 0 H49 235 0.0 1 1 {} {0.778882912287 0.775450034459 0.661475957544} 0 H50 236 0.0 1 1 {} {0.746019949489 0.6456053062 0.662216385976} 0 H51 237 0.0 1 6 {} {0.794612448504 0.599954134901 0.576454106704} 0 C10 238 0.0 1 6 {} {0.890501008166 0.70241851684 0.579607219393} 0 C11 239 0.0 1 1 {} {0.771721504768 0.565552563364 0.609856869842} 0 H52 240 0.0 1 1 {} {0.809047268182 0.547663556034 0.556262508827} 0 H53 241 0.0 1 1 {} {0.94982008016 0.69363237144 0.596575707462} 0 H54 242 0.0 1 1 {} {0.877760266753 0.756844812352 0.598501429289} 0 H55 243 0.0 1 1 {} {0.920290694428 0.733899615633 0.546496123047} 0 H56 244 0.0 1 6 {} {0.53247217494 0.853916447031 0.647776082075} 0 C12 245 0.0 1 6 {} {0.643234362415 0.927139486017 0.636751510785} 0 C13 246 0.0 1 1 {} {0.491239974703 0.896003832266 0.651191646656} 0 H57 247 0.0 1 1 {} {0.525661018868 0.815632070896 0.679961649265} 0 H58 248 0.0 1 1 {} {0.67704665615 0.986849251548 0.66236331011} 0 H59 249 0.0 1 1 {} {0.649797744484 0.963197098165 0.604200456678} 0 H60 250 0.0 1 1 {} {0.687745807289 0.888331841334 0.635604917706} 0 H61 251 0.0 1 6 {} {0.576733745384 0.380624333088 0.605514309485} 0 C14 252 0.0 1 6 {} {0.536936958383 0.307014355231 0.644342530772} 0 C15 253 0.0 1 1 {} {0.527441951641 0.346906398501 0.576041878764} 0 H62 254 0.0 1 1 {} {0.653171165807 0.395583402331 0.595951201364} 0 H63 255 0.0 1 1 {} {0.534432919146 0.23574904333 0.635187887904} 0 H64 256 0.0 1 1 {} {0.459882143884 0.289352308221 0.653564955327} 0 H65 257 0.0 1 1 {} {0.586204804847 0.339144758036 0.673677367678} 0 H66 258 0.0 1 6 {} {0.260988110995 0.299832975341 0.54297772086} 0 C16 259 0.0 1 6 {} {0.281390060845 0.22707218115 0.5693548783} 0 C17 260 0.0 1 1 {} {0.278207116285 0.367115249436 0.563430474811} 0 H67 261 0.0 1 1 {} {0.179580378079 0.263269835505 0.534406638227} 0 H68 262 0.0 1 1 {} {0.234412925634 0.204022546754 0.599699978489} 0 H69 263 0.0 1 1 {} {0.361238584249 0.262304262733 0.579591336399} 0 H70 264 0.0 1 1 {} {0.261631276216 0.158019976824 0.550155586755} 0 H71 265 0.0 1 1 {} {0.435297411254 0.449397823065 0.55435491261} 0 H72 266 0.0 1 1 {} {0.522186011476 0.470847094766 0.511565934096} 0 H73 267 0.0 1 1 {} {0.646802388231 0.73692666542 0.598069777075} 0 H74 268 0.0 1 1 {} {0.379764030626 0.686011224345 0.542313307391} 0 H75 269 0.0 1 1 {} {0.319342744394 0.558320870747 0.559957064155} 0 H76 270 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 162 135 0 0 128 104 0 0 207 206 0 0 185 173 0 0 182 176 0 0 191 167 0 0 140 112 0 0 138 113 0 0 83 71 0 0 89 65 0 0 41 7 0 0 209 208 0 0 25 15 0 2 30 20 0 0 256 252 0 0 193 153 0 0 184 162 0 0 88 60 0 0 95 53 0 0 214 206 0 0 193 172 0 0 138 120 0 0 57 30 0 0 35 7 0 0 90 59 0 0 200 158 0 0 189 158 0 0 185 163 0 0 194 154 0 0 38 14 0 0 87 12 0 0 29 5 0 0 248 245 0 0 33 21 0 0 153 126 0 0 130 114 0 0 78 65 0 0 231 230 0 0 241 238 0 0 192 161 0 0 183 170 0 0 187 165 0 0 126 119 0 1 144 102 0 0 26 22 0 0 37 3 0 0 188 166 0 0 179 175 0 0 204 179 0 0 181 176 0 0 139 111 0 0 137 113 0 0 146 104 0 0 91 51 0 0 216 215 0 0 182 158 0 0 91 70 0 0 81 62 0 0 134 118 0 0 143 109 0 0 75 68 0 2 37 18 0 0 264 259 0 0 187 174 0 0 133 122 0 0 148 106 0 0 40 0 0 0 266 205 0 0 255 252 0 0 84 9 0 0 34 6 0 0 257 252 0 0 187 61 0 0 194 172 0 0 77 73 0 0 47 5 0 0 141 121 0 0 34 21 0 0 40 6 0 0 212 24 0 0 177 102 0 0 112 34 0 0 179 155 0 0 31 9 0 0 32 10 0 0 85 63 0 0 180 176 0 0 209 204 0 0 127 124 0 1 210 206 0 0 30 17 0 0 218 216 0 0 159 132 0 0 28 12 0 0 190 156 0 0 181 165 0 0 156 129 0 0 82 66 0 0 135 123 0 0 76 73 0 0 49 28 0 0 195 153 0 0 188 160 0 0 43 1 0 0 137 123 0 0 150 129 0 0 133 111 0 0 142 102 0 0 78 3 0 0 193 67 0 0 143 119 0 0 33 14 0 0 197 155 0 0 188 164 0 0 143 103 0 0 134 112 0 0 129 116 0 0 138 107 0 0 38 18 0 0 185 169 0 0 261 258 0 0 225 223 0 0 199 157 0 0 184 173 0 0 136 114 0 0 141 110 0 0 83 67 0 0 92 68 0 0 137 115 0 0 181 55 0 0 36 11 0 0 54 27 0 0 217 216 0 0 130 125 0 0 129 125 0 0 215 93 0 0 51 24 0 0 32 8 0 0 192 172 0 0 166 88 0 0 87 69 0 0 75 73 0 0 66 39 0 0 221 217 0 0 186 161 0 0 177 170 0 2 178 168 0 1 187 159 0 0 29 13 0 0 213 208 0 0 136 123 0 0 86 64 0 0 238 237 0 0 101 80 0 0 190 162 0 0 232 230 0 0 201 180 0 0 143 121 0 0 142 16 0 0 194 160 0 0 186 167 0 0 152 131 0 0 84 72 0 0 260 258 0 0 259 258 0 0 183 173 0 0 26 16 0 0 203 182 0 0 89 61 0 0 96 54 0 0 227 224 0 0 79 74 0 0 80 74 0 0 204 51 0 0 245 244 0 0 229 224 0 0 230 207 0 0 133 7 0 0 27 23 0 0 38 4 0 0 222 217 0 0 85 57 0 0 136 10 0 0 134 110 0 0 92 52 0 0 82 71 0 0 36 18 0 0 26 2 0 0 87 56 0 0 140 106 0 0 131 115 0 0 103 25 0 0 190 64 0 0 145 103 0 0 41 1 0 0 31 20 0 0 234 231 0 0 142 108 0 0 133 117 0 0 126 124 0 1 82 60 0 0 252 251 0 0 236 231 0 0 130 4 0 0 88 54 0 0 90 53 0 0 169 91 0 0 147 105 0 0 78 74 0 0 84 59 0 0 168 141 0 0 228 224 0 0 192 117 0 0 60 33 0 0 219 216 0 0 211 208 0 0 149 107 0 0 86 62 0 0 39 2 0 0 192 155 0 0 183 164 0 0 86 72 0 0 41 19 0 0 244 213 0 0 139 120 0 0 140 120 0 0 179 169 0 0 106 28 0 0 99 78 0 0 81 71 0 0 186 111 0 0 92 70 0 0 35 11 0 0 44 2 0 0 139 105 0 0 127 1 0 0 132 113 0 0 141 104 0 0 39 8 0 0 205 204 0 0 191 163 0 0 189 164 0 0 128 118 0 0 137 109 0 0 235 231 0 0 83 59 0 0 190 171 0 0 189 171 0 0 35 21 0 0 220 217 0 0 85 72 0 0 40 19 0 0 39 19 0 0 36 5 0 0 91 57 0 0 247 244 0 0 79 63 0 0 37 9 0 0 243 238 0 0 50 29 0 0 76 66 0 2 63 36 0 0 254 251 0 0 48 27 0 0 33 8 0 0 180 167 0 0 163 85 0 0 250 245 0 0 249 245 0 0 24 22 0 0 97 55 0 0 136 108 0 0 127 117 0 1 135 110 0 0 178 175 0 0 30 11 0 0 206 205 0 0 88 69 0 0 135 116 0 0 80 64 0 0 263 259 0 0 208 207 0 0 186 174 0 0 132 122 0 0 86 58 0 0 265 205 0 0 258 212 0 0 188 174 0 0 77 53 0 0 267 207 0 0 240 237 0 0 239 237 0 0 83 61 0 0 31 15 0 0 89 55 0 0 269 209 0 0 45 3 0 0 160 82 0 0 81 68 0 0 28 23 0 0 34 12 0 0 131 107 0 0 246 244 0 0 183 108 0 0 118 40 0 0 84 65 0 0 32 20 0 0 90 70 0 0 89 69 0 0 27 14 0 0 224 223 0 0 87 62 0 0 90 15 0 0 165 138 0 0 92 58 0 0 132 119 0 0 253 251 0 0 134 122 0 0 131 125 0 0 140 116 0 0 185 161 0 0 24 17 0 0 178 52 0 1 191 157 0 0 182 166 0 0 196 154 0 0 142 121 0 0 77 67 0 2 193 159 0 0 184 168 0 0 177 175 0 0 81 6 0 0 198 156 0 0 189 114 0 0 262 259 0 0 223 211 0 0 80 56 0 0 191 171 0 0 98 56 0 0 154 76 0 0 194 170 0 0 109 31 0 0 139 13 0 0 184 58 0 0 151 130 0 0 25 22 0 0 202 181 0 0 46 4 0 0 180 105 0 0 115 37 0 0 226 223 0 0 237 214 0 0 32 16 0 0 157 79 0 0 41 17 0 0 29 23 0 0 251 210 0 0 35 13 0 0 94 52 0 0 233 230 0 0 38 10 0 0 268 209 0 0 242 238 0 0 75 0 0 0 100 79 0 0 42 0 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 135 162 {0 -1 0} 0 1 104 128 {0 0 0} 0 2 207 206 {0 0 0} 0 3 185 173 {0 0 0} 0 4 176 182 {0 0 0} 0 5 167 191 {0 0 0} 0 6 140 112 {0 0 0} 0 7 113 138 {0 0 0} 0 8 83 71 {0 0 0} 0 9 89 65 {0 0 0} 0 10 7 41 {0 0 0} 0 11 209 208 {0 0 0} 0 12 15 25 {0 0 0} 0 13 30 20 {0 0 0} 0 14 252 256 {0 0 0} 0 15 193 153 {0 0 0} 0 16 184 162 {0 0 0} 0 17 88 60 {0 0 0} 0 18 53 95 {0 0 0} 0 19 206 214 {0 0 0} 0 20 193 172 {0 0 0} 0 21 138 120 {0 0 0} 0 22 30 57 {0 0 0} 0 23 35 7 {0 0 0} 0 24 59 90 {0 0 0} 0 25 200 158 {0 0 0} 0 26 189 158 {0 0 0} 0 27 163 185 {0 0 0} 0 28 154 194 {0 0 0} 0 29 14 38 {0 0 0} 0 30 12 87 {0 -1 0} 0 31 5 29 {0 0 0} 0 32 245 248 {0 0 0} 0 33 21 33 {0 0 0} 0 34 153 126 {0 0 0} 0 35 114 130 {0 0 0} 0 36 65 78 {0 0 0} 0 37 230 231 {0 0 0} 0 38 238 241 {0 0 0} 0 39 192 161 {0 0 0} 0 40 183 170 {0 0 0} 0 41 165 187 {0 0 0} 0 42 119 126 {0 0 0} 0 43 102 144 {0 0 0} 0 44 26 22 {0 0 0} 0 45 3 37 {0 0 0} 0 46 188 166 {0 0 0} 0 47 179 175 {0 0 0} 0 48 179 204 {0 0 0} 0 49 176 181 {0 0 0} 0 50 139 111 {0 0 0} 0 51 113 137 {0 0 0} 0 52 104 146 {0 0 0} 0 53 91 51 {0 0 0} 0 54 216 215 {0 0 0} 0 55 182 158 {0 0 0} 0 56 91 70 {0 0 0} 0 57 62 81 {0 0 0} 0 58 118 134 {0 0 0} 0 59 109 143 {0 0 0} 0 60 68 75 {0 0 0} 0 61 37 18 {0 0 0} 0 62 264 259 {0 0 0} 0 63 187 174 {0 0 0} 0 64 133 122 {0 0 0} 0 65 106 148 {0 0 0} 0 66 0 40 {0 0 0} 0 67 266 205 {0 0 0} 0 68 252 255 {0 0 0} 0 69 84 9 {0 0 0} 0 70 6 34 {0 0 0} 0 71 257 252 {0 0 0} 0 72 187 61 {1 0 0} 0 73 172 194 {0 0 0} 0 74 73 77 {0 0 0} 0 75 5 47 {0 0 0} 0 76 141 121 {0 0 0} 0 77 34 21 {0 0 0} 0 78 40 6 {0 0 0} 0 79 212 24 {0 0 0} 0 80 177 102 {0 1 0} 0 81 34 112 {0 0 0} 0 82 179 155 {0 0 0} 0 83 9 31 {0 0 0} 0 84 32 10 {0 0 0} 0 85 63 85 {0 0 0} 0 86 176 180 {0 0 0} 0 87 204 209 {0 0 0} 0 88 127 124 {0 0 0} 0 89 210 206 {0 0 0} 0 90 30 17 {0 0 0} 0 91 218 216 {0 0 0} 0 92 159 132 {0 0 0} 0 93 28 12 {0 0 0} 0 94 190 156 {0 0 0} 0 95 181 165 {0 0 0} 0 96 129 156 {0 -1 0} 0 97 66 82 {0 0 0} 0 98 135 123 {0 0 0} 0 99 73 76 {0 0 0} 0 100 28 49 {0 0 0} 0 101 195 153 {0 0 0} 0 102 160 188 {0 0 0} 0 103 43 1 {0 0 0} 0 104 123 137 {0 0 0} 0 105 150 129 {0 0 0} 0 106 111 133 {0 0 0} 0 107 102 142 {0 0 0} 0 108 78 3 {0 0 0} 0 109 193 67 {1 0 0} 0 110 119 143 {0 0 0} 0 111 33 14 {0 0 0} 0 112 197 155 {0 0 0} 0 113 188 164 {0 0 0} 0 114 143 103 {0 0 0} 0 115 134 112 {0 0 0} 0 116 116 129 {0 0 0} 0 117 107 138 {0 0 0} 0 118 18 38 {0 0 0} 0 119 185 169 {0 0 0} 0 120 258 261 {0 0 0} 0 121 225 223 {0 0 0} 0 122 199 157 {0 0 0} 0 123 173 184 {0 0 0} 0 124 136 114 {0 0 0} 0 125 110 141 {0 0 0} 0 126 83 67 {0 0 0} 0 127 68 92 {0 0 0} 0 128 115 137 {0 0 0} 0 129 55 181 {-1 0 0} 0 130 36 11 {0 0 0} 0 131 54 27 {0 1 0} 0 132 217 216 {1 0 0} 0 133 130 125 {0 0 0} 0 134 129 125 {0 0 0} 0 135 93 215 {0 0 0} 0 136 51 24 {0 0 0} 0 137 32 8 {0 0 0} 0 138 172 192 {0 0 0} 0 139 166 88 {1 0 0} 0 140 87 69 {0 0 0} 0 141 73 75 {0 0 0} 0 142 39 66 {0 -1 0} 0 143 221 217 {0 0 0} 0 144 186 161 {0 0 0} 0 145 177 170 {0 0 0} 0 146 168 178 {0 0 0} 0 147 159 187 {0 0 0} 0 148 13 29 {0 0 0} 0 149 208 213 {0 0 0} 0 150 123 136 {0 0 0} 0 151 86 64 {0 0 0} 0 152 238 237 {0 0 0} 0 153 101 80 {0 0 0} 0 154 162 190 {0 0 0} 0 155 232 230 {0 0 0} 0 156 180 201 {0 0 0} 0 157 143 121 {0 0 0} 0 158 16 142 {-1 0 0} 0 159 194 160 {0 0 0} 0 160 167 186 {0 0 0} 0 161 152 131 {0 0 0} 0 162 84 72 {0 0 0} 0 163 258 260 {0 0 0} 0 164 258 259 {0 0 0} 0 165 173 183 {0 0 0} 0 166 16 26 {0 0 0} 0 167 182 203 {0 0 0} 0 168 89 61 {0 0 0} 0 169 54 96 {0 0 0} 0 170 227 224 {0 0 0} 0 171 74 79 {0 0 0} 0 172 74 80 {0 0 0} 0 173 51 204 {0 0 0} 0 174 245 244 {0 0 0} 0 175 224 229 {0 0 0} 0 176 230 207 {0 0 0} 0 177 133 7 {0 0 0} 0 178 27 23 {0 0 0} 0 179 4 38 {0 0 0} 0 180 217 222 {0 0 0} 0 181 85 57 {0 0 0} 0 182 10 136 {-1 0 0} 0 183 134 110 {0 0 0} 0 184 92 52 {0 0 0} 0 185 71 82 {0 0 0} 0 186 18 36 {0 0 0} 0 187 26 2 {0 0 0} 0 188 56 87 {0 0 0} 0 189 140 106 {0 0 0} 0 190 131 115 {0 0 0} 0 191 103 25 {1 0 0} 0 192 64 190 {0 0 0} 0 193 145 103 {0 0 0} 0 194 1 41 {0 0 0} 0 195 31 20 {0 0 0} 0 196 234 231 {0 0 0} 0 197 142 108 {0 0 0} 0 198 133 117 {0 0 0} 0 199 124 126 {0 0 0} 0 200 82 60 {0 0 0} 0 201 252 251 {0 0 0} 0 202 231 236 {0 0 0} 0 203 130 4 {1 0 0} 0 204 88 54 {0 0 0} 0 205 53 90 {0 0 0} 0 206 169 91 {0 0 0} 0 207 147 105 {0 0 0} 0 208 74 78 {0 0 0} 0 209 59 84 {0 0 0} 0 210 141 168 {0 -1 0} 0 211 224 228 {0 0 0} 0 212 192 117 {0 0 0} 0 213 60 33 {0 1 0} 0 214 219 216 {1 0 0} 0 215 208 211 {0 0 0} 0 216 149 107 {0 0 0} 0 217 86 62 {0 0 0} 0 218 39 2 {0 0 0} 0 219 192 155 {0 0 0} 0 220 183 164 {0 0 0} 0 221 72 86 {0 0 0} 0 222 19 41 {0 0 0} 0 223 244 213 {0 0 0} 0 224 120 139 {0 0 0} 0 225 120 140 {0 0 0} 0 226 179 169 {0 0 0} 0 227 106 28 {0 0 0} 0 228 78 99 {0 0 0} 0 229 71 81 {0 0 0} 0 230 111 186 {0 0 0} 0 231 92 70 {0 0 0} 0 232 11 35 {0 0 0} 0 233 44 2 {0 0 0} 0 234 139 105 {0 0 0} 0 235 127 1 {0 0 0} 0 236 113 132 {0 0 0} 0 237 104 141 {0 0 0} 0 238 8 39 {0 0 0} 0 239 204 205 {0 0 0} 0 240 191 163 {0 0 0} 0 241 164 189 {0 0 0} 0 242 118 128 {0 0 0} 0 243 109 137 {0 0 0} 0 244 231 235 {0 0 0} 0 245 59 83 {0 0 0} 0 246 190 171 {0 0 0} 0 247 189 171 {0 0 0} 0 248 35 21 {0 0 0} 0 249 217 220 {0 0 0} 0 250 72 85 {0 0 0} 0 251 19 40 {0 0 0} 0 252 19 39 {0 0 0} 0 253 36 5 {0 0 0} 0 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0 0} 0 302 244 246 {0 0 0} 0 303 183 108 {0 1 0} 0 304 40 118 {0 0 0} 0 305 84 65 {0 0 0} 0 306 32 20 {0 0 0} 0 307 70 90 {0 0 0} 0 308 69 89 {0 0 0} 0 309 14 27 {0 0 0} 0 310 224 223 {0 0 0} 0 311 87 62 {0 0 0} 0 312 15 90 {0 0 0} 0 313 165 138 {0 0 0} 0 314 58 92 {0 0 0} 0 315 132 119 {0 0 0} 0 316 251 253 {0 0 0} 0 317 134 122 {0 0 0} 0 318 125 131 {0 0 0} 0 319 116 140 {0 0 0} 0 320 185 161 {0 0 0} 0 321 17 24 {0 0 0} 0 322 178 52 {0 0 0} 0 323 191 157 {0 0 0} 0 324 182 166 {0 0 0} 0 325 196 154 {0 0 0} 0 326 142 121 {0 0 0} 0 327 67 77 {0 0 0} 0 328 193 159 {0 0 0} 0 329 184 168 {0 0 0} 0 330 175 177 {0 0 0} 0 331 6 81 {0 -1 0} 0 332 198 156 {0 0 0} 0 333 189 114 {0 1 0} 0 334 259 262 {0 0 0} 0 335 223 211 {0 0 0} 0 336 56 80 {0 0 0} 0 337 171 191 {0 0 0} 0 338 56 98 {0 0 0} 0 339 76 154 {-1 0 0} 0 340 194 170 {0 0 0} 0 341 109 31 {1 0 0} 0 342 139 13 {0 0 0} 0 343 184 58 {0 0 0} 0 344 151 130 {0 0 0} 0 345 22 25 {0 0 0} 0 346 181 202 {0 0 0} 0 347 46 4 {0 0 0} 0 348 180 105 {0 0 0} 0 349 37 115 {-1 0 0} 0 350 226 223 {0 0 0} 0 351 214 237 {0 0 0} 0 352 32 16 {0 0 0} 0 353 157 79 {0 0 0} 0 354 17 41 {0 0 0} 0 355 23 29 {0 0 0} 0 356 210 251 {0 0 0} 0 357 35 13 {0 0 0} 0 358 52 94 {0 0 0} 0 359 233 230 {0 0 0} 0 360 38 10 {0 0 0} 0 361 209 268 {0 0 0} 0 362 242 238 {0 0 0} 0 363 75 0 {0 1 0} 0 364 100 79 {0 0 0} 0 365 0 42 {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}