job.id 983 job.name XXX_Structure_opt_PMDABAPP_6_AM05_2 job.description {} job.status finished job.submitted {2025-07-21 06:47:59} job.started {2025-07-21 06:47:59} job.finished {2025-07-21 07:38:50} job.queue 18 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 3 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user} data.script {# # Basic script for running batch jobs # package require logger package require MD::Stage package require MD::TaskManager package require MD.Results package require memory package require MD::Workspace package require jobcontrol package require JobOptions package require base64 package require md5 proc task {args} {} namespace eval ::MD {} logger::setlevel notice set gLog [logger::init MD] ::logger::import -all -prefix "log_" -namespace ::MD MD # # Get the version of the Jobs database in use # set JobDBVersion [join [db "SELECT value FROM info WHERE item ='Version'"]] # If we want to start child jobs, we need a jobcontrol object, on the localhost Jobcontrol::JobcontrolProxy ::jobcontrol # # The workspace # set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'workspace'"] 0]] ::MD::Workspace ::workspace ::workspace fromString $tmp # # Any input files? # set lfiles "" if {[catch { set lfiles [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'input_file'"]] } err_msg]} { error "Failed while getting input files:\n $err_msg" } set linput_files "" foreach elem $lfiles { set fname [file join [pwd] [lindex $elem 0]] set stage_id [lindex $elem 1] set fdata [lindex $elem 2] # See if this is base64 encoded if {![catch {set decode64_data [::base64::decode $fdata]}]} { # Succesfully decoded from base64 set fdata $decode64_data unset decode64_data } if {[catch { set fd [open $fname "w"] fconfigure $fd -encoding binary -translation binary puts -nonewline $fd $fdata close $fd } err_msg]} { error "Failed to write Job input file $fname:\n $err_msg" } unset fdata lappend linput_files [list $stage_id $fname] } # # Get info about this job # if {$JobDBVersion < 3.0} { set jdata [join [db "SELECT name, queue, userid, priority, jobserverid FROM job WHERE id = $::job::id"]] set ::job::name [lindex $jdata 0] set ::job::queueid [lindex $jdata 1] set ::job::userid [lindex $jdata 2] set ::job::priority [lindex $jdata 3] set ::job::parent 0 } else { set jdata [join [db "SELECT name, queue, userid, priority, jobserverid, parent FROM job WHERE id = $::job::id"]] set ::job::name [lindex $jdata 0] set ::job::queueid [lindex $jdata 1] set ::job::userid [lindex $jdata 2] set ::job::priority [lindex $jdata 3] set ::job::parent [lindex $jdata 5] } set ::job::username "" set ::job::queue "" if {[string is integer -strict $::job::userid]} { # Get the username from the user id if {[catch {set ::job::username [join [db "SELECT name FROM user WHERE id = $::job::userid"]]}]} { set ::job::username [join [db "SELECT name FROM \[user\] WHERE id = $::job::userid"]] } } if {[string is integer -strict $::job::queueid]} { # Get the queue name from the queue id set ::job::queue [join [join [db "SELECT name FROM queue WHERE id = $::job::queueid"]]] } # # Get the nproc option in order to pass it along to subjobs if any # set ::job::nproc 1 set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'joboptions'"] 0]] foreach {opt_name opt_value} $tmp { if {$opt_name == "nproc"} { set ::job::nproc $opt_value } } # # Set up information about the job in the workspace # ::workspace eval namespace eval ::job [list set id $::job::id] ::workspace eval [list set ::job::parent $::job::parent] ::workspace eval [list set ::job::serverId [info hostname]] ::workspace eval [list set ::job::dir [pwd]] ::workspace eval [list set ::job::name [join $::job::name "_"]] ::workspace eval [list set ::job::queueid $::job::queueid] ::workspace eval [list set ::job::queue $::job::queue] ::workspace eval [list set ::job::userid $::job::userid] ::workspace eval [list set ::job::username $::job::username] ::workspace eval [list set ::job::priority $::job::priority] ::workspace eval [list set ::job::nproc $::job::nproc] # Prepare a list of command to execute from the calling job. ::workspace eval [::list set ::subjob_commands ""] # # And forcefield, if required # set ff_local [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_local'"]] if {[::workspace eval {info exists __fffile}]} { package require MD::FF ::MD::FF ::FF ::FF configure -silent 1 catch { if {$ff_local != ""} { # Load a local forcefield set fname [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_file'"]] if {[string range $fname 0 0] == "\{"} { set fname [join $fname] } set fdata [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_content'"]] if {[string range $fdata 0 0] == "\{"} { set fdata [join $fdata] } # See if this is base64 encoded if {![catch {set decode64_data [::base64::decode $fdata]}]} { # Succesfully decoded from base64 set fdata $decode64_data unset decode64_data } set fd [open $fname "w"] puts -nonewline $fd $fdata close $fd ::FF readFF [file join [pwd] $fname] ::FF configure -forcefield $ff_local # Update the workspace for sub-jobs if any ::workspace eval [list set __fffile [::FF fffile]] ::workspace eval [list set __ff $ff_local] } else { # Setup a forcefield from Forcefield.kit set __fffile [::workspace eval {set __fffile}] ::FF readFF $__fffile set __ff [::workspace eval {set __ff}] ::FF configure -forcefield $__ff } set ::FF ::FF set fdata "" # On old JS the ff_file_content might not be available catch {set fdata [::FF ff_file_content]} if {$fdata != ""} { set ffmd5 [::md5::md5 -hex $fdata] unset fdata set cur_ff [::FF cget -forcefield] set cur_file [::FF fffile] puts "\nForcefield set to: $cur_ff\n File: $cur_file \t md5 sum: $ffmd5\n" } } } # # The stages, ignoring everything else like the flowchart # set ok 0 set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND LOWER(item) = 'flowchart'"] 0]] if {[string length $tmp] > 2} { foreach {item data} $tmp { switch $item { "StageHandler" { ::MD::Stage::Handler stageHandler -workspace ::workspace stageHandler fromString $data set ok 1 } } } } else { # No flowchart, but maybe a stagehandler... set data [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND LOWER(item) = 'stagehandler'"] 0]] if {[string length $data] > 2} { ::MD::Stage::Handler stageHandler -workspace ::workspace stageHandler fromString $data set ok 1 } } unset -nocomplain tmp if {!$ok} { error "Could not find the stage information!" } # # Other tools that we need # ::MD::TaskManager taskmanager if {[file exists Job.xml]} { file delete -force Job.xml } ::MD::Results::Handler Results -file Job.xml # # Finally, do the real work # set stage [stageHandler getInitialStage] $stage configure -workspace ::workspace -workingdirectory [pwd] $stage run 0 # # And save any unsaved results # Results save # # Write down the final workspace if this job was started by another # if {$::job::parent > 0} { set fd [open "final_workspace.txt" "w"] puts $fd [::workspace toString] close $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-vasp6api-stage-d6c09078-286a-4eaa-866c-aa6e3b4a599d MD::VASP6api::Batch ::MD::VASP6api::Stage { Base { Class ::MD::VASP6api::Stage Version 1.2 Id md-vasp6api-stage-d6c09078-286a-4eaa-866c-aa6e3b4a599d Options {-system {$system} -results ::Results -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -Base::system {$system} -workingdirectory .} } Class ::MD::VASP6api::Stage Version 1.0 VASPOptions { ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {1 1 1} ActualKSpacings {0.385 0.385 0.385} 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 Gaussian 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 {Reciprocal 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-AM05 PAW {8 O 1 H 6 C 7 N}} potentials_version {Version 54} potim {} prec Accurate precision Accurate 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 Structure_opt_PMDABAPP_6_AM05_2 tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.6257857300786895 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals None van_der_Waals_functional optPBE-vdW vibrations 0 voskown {} weights {} workfunction 0} 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 {Structure Optimization} 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 800 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 } } md-stage-start-d54ba1db-ff0a-4697-8e24-787709fca83b {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-d54ba1db-ff0a-4697-8e24-787709fca83b Options {-description {Replace this with a description of this flowchart!} -summary {A one-line summary of this flowchart!} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } } Connections { md-stage-start-d54ba1db-ff0a-4697-8e24-787709fca83b,md-vasp6api-stage-d6c09078-286a-4eaa-866c-aa6e3b4a599d 1 } } data.workspace {Class ::MD::Workspace Version 1.0 Packages { MD::Db::MaterialsDesign 1.0 MD::Db::ICSD 1.0 MD::Db::COD 1.0 jobcontrol 3.0 Thread 2.8.7 MD::FF 1.0.1 MD::Db 1.1 MD::Db::Pearson 1.0 database 1.0 MD::Db::MetaDb 1.1 MD::Db::NCD 1.0 MD::Db::Pauling 1.0 Utility 1.0 } Variables { scalar ::MedeADb C:/MD_3.10.0/Databases/MedeA.db array ::Units {scalar energy eV} object ::system {::System {@Title amorphous(poly(Untitled)) @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} FFAtomType string {{}} FFCharge double 0.0 Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 6 {} C 0.0 {0.615758037055 0.20387087979 0.82982681549} Untitled_1::C1 1 1 1 {} H 0.0 {0.794265103196 0.306691653971 0.781235378961} Untitled_1::H1 2 1 6 {} C 0.0 {0.69913906651 0.22401436778 0.828942681356} Untitled_1::C2 3 1 6 {} C 0.0 {0.729020222982 0.293011247868 0.785820605905} Untitled_1::C3 4 1 6 {} C 0.0 {0.55618251547 0.254686537182 0.794873221739} Untitled_1::C4 5 1 1 {} H 0.0 {0.491030227783 0.240224855817 0.797811639589} Untitled_1::H3 6 1 6 {} C 0.0 {0.584788921235 0.325232277306 0.756555821096} Untitled_1::C5 7 1 6 {} C 0.0 {0.668678549676 0.342688664938 0.748736872173} Untitled_1::C6 8 1 6 {} C 0.0 {0.603224683179 0.121261837718 0.874966344} Untitled_1::C7 9 1 6 {} C 0.0 {0.747193872878 0.159416705523 0.879407225586} Untitled_1::C8 10 1 7 {} N 0.0 {0.683963400606 0.0962243804522 0.909634887273} Untitled_1::N1 11 1 6 {} C 0.0 {0.679165204811 0.422165113262 0.697173492872} Untitled_1::C9 12 1 6 {} C 0.0 {0.534267999763 0.393001868241 0.715686044538} Untitled_1::C10 13 1 7 {} N 0.0 {0.593003077112 0.452152955174 0.67720913312} Untitled_1::N2 14 1 8 {} O 0.0 {0.838002427828 0.159026914216 0.894919906799} Untitled_1::O1 15 1 8 {} O 0.0 {0.524065539821 0.0754205074187 0.885230053549} Untitled_1::O2 16 1 8 {} O 0.0 {0.442466453465 0.399383650788 0.713888464515} Untitled_1::O3 17 1 8 {} O 0.0 {0.758427478793 0.462045468776 0.672778442576} Untitled_1::O4 18 1 6 {} C 0.0 {0.567712060506 0.527569437445 0.630057899064} Untitled_1::C11 19 1 1 {} H 0.0 {0.641521055653 0.681381242065 0.509487370488} Untitled_1::H4 20 1 6 {} C 0.0 {0.624877750149 0.57561930906 0.58793251207} Untitled_1::C12 21 1 1 {} H 0.0 {0.689678942371 0.559792687742 0.589177688932} Untitled_1::H5 22 1 6 {} C 0.0 {0.598012231444 0.644496419173 0.544117479098} Untitled_1::C13 23 1 6 {} C 0.0 {0.484823582619 0.548147393327 0.628306962209} Untitled_1::C14 24 1 1 {} H 0.0 {0.440420149498 0.509851558598 0.660240736139} Untitled_1::H7 25 1 6 {} C 0.0 {0.458704161859 0.616876091753 0.586409982785} Untitled_1::C15 26 1 1 {} H 0.0 {0.39390253509 0.633126707592 0.586281053882} Untitled_1::H8 27 1 6 {} C 0.0 {0.514992206742 0.665473339224 0.544769463875} Untitled_1::C16 28 1 8 {} O 0.0 {0.485924291165 0.739906678131 0.501792740726} Untitled_1::O5 29 1 6 {} C 0.0 {0.517042449069 0.743698883404 0.415539311037} Untitled_1::C17 30 1 1 {} H 0.0 {0.625264699405 0.63669316052 0.269568603178} Untitled_1::H9 31 1 6 {} C 0.0 {0.56344667592 0.679277517107 0.380498473472} Untitled_1::C18 32 1 1 {} H 0.0 {0.579550038842 0.62545580475 0.416914348992} Untitled_1::H10 33 1 6 {} C 0.0 {0.589064171067 0.685566956041 0.297680463667} Untitled_1::C19 34 1 6 {} C 0.0 {0.498448173756 0.812353901246 0.369656217744} Untitled_1::C20 35 1 1 {} H 0.0 {0.464054034623 0.862216175481 0.397382604663} Untitled_1::H11 36 1 6 {} C 0.0 {0.523235147427 0.818448882109 0.289314572358} Untitled_1::C21 37 1 1 {} H 0.0 {0.508149961001 0.873080472484 0.254308920134} Untitled_1::H12 38 1 6 {} C 0.0 {0.567055686493 0.755983827707 0.252226897036} Untitled_1::C22 39 1 6 {} C 0.0 {0.589838348313 0.768148280399 0.161579839276} Untitled_1::C23 40 1 6 {} C 0.0 {0.600285489504 0.863127057575 0.149229465497} Untitled_1::C24 41 1 1 {} H 0.0 {0.544851546214 0.019066254631 0.0198676660838} Untitled_1::H13 42 1 6 {} C 0.0 {0.564352063781 0.902864211885 0.0816590098287} Untitled_1::C25 43 1 1 {} H 0.0 {0.530502374971 0.86758554101 0.0361431257356} Untitled_1::H14 44 1 6 {} C 0.0 {0.570869614832 0.988721982069 0.0733616245382} Untitled_1::C26 45 1 6 {} C 0.0 {0.642953085078 0.909833157841 0.208172370413} Untitled_1::C27 46 1 1 {} H 0.0 {0.670870207512 0.87966996846 0.260695784562} Untitled_1::H15 47 1 6 {} C 0.0 {0.64861277456 0.995690271264 0.200000688096} Untitled_1::C28 48 1 1 {} H 0.0 {0.682308525296 0.0314088623523 0.245398146932} Untitled_1::H16 49 1 6 {} C 0.0 {0.610974267829 0.0352377732871 0.133691935955} Untitled_1::C29 50 1 8 {} O 0.0 {0.613262663844 0.12797079385 0.126979859783} Untitled_1::O6 51 1 6 {} C 0.0 {0.698004252598 0.157422362762 0.105904190875} Untitled_1::C30 52 1 1 {} H 0.0 {0.891940210865 0.164361706649 0.184158486872} Untitled_1::H17 53 1 6 {} C 0.0 {0.762289703751 0.147497088469 0.16191353138} Untitled_1::C31 54 1 1 {} H 0.0 {0.750549368985 0.120410781199 0.221772243435} Untitled_1::H18 55 1 6 {} C 0.0 {0.841675090833 0.173147724625 0.141112878125} Untitled_1::C32 56 1 6 {} C 0.0 {0.712757117105 0.194638532889 0.0297981439061} Untitled_1::C33 57 1 1 {} H 0.0 {0.662507609478 0.203507196341 0.986647646916} Untitled_1::H19 58 1 6 {} C 0.0 {0.791882714421 0.220983807624 0.00943788823588} Untitled_1::C34 59 1 1 {} H 0.0 {0.803208945973 0.250297709446 0.950433386836} Untitled_1::H20 60 1 6 {} C 0.0 {0.856466060161 0.209508211763 0.0647116019434} Untitled_1::C35 61 1 6 {} C 0.0 {0.66806562612 0.720075147077 0.136684761702} Untitled_1::C36 62 1 6 {} C 0.0 {0.519163833287 0.738226793204 0.108420761016} Untitled_1::C37 63 1 1 {} H 0.0 {0.681158699774 0.731466080873 0.0720209280195} Untitled_1::H22 64 1 1 {} H 0.0 {0.657432957511 0.654671667833 0.145633845593} Untitled_1::H23 65 1 1 {} H 0.0 {0.719858537295 0.739213570739 0.173450614716} Untitled_1::H24 66 1 1 {} H 0.0 {0.532109680511 0.751269018667 0.0442452380874} Untitled_1::H25 67 1 1 {} H 0.0 {0.464455234856 0.76921083123 0.126573271474} Untitled_1::H26 68 1 1 {} H 0.0 {0.51100748023 0.672538213126 0.117027273931} Untitled_1::H27 69 1 6 {} C 0.0 {0.621181154608 0.405548220798 0.236030460503} Untitled_2::C1 70 1 1 {} H 0.0 {0.538591041999 0.593505535324 0.184708565796} Untitled_2::H1 71 1 6 {} C 0.0 {0.574924176939 0.477879217433 0.242345626786} Untitled_2::C2 72 1 6 {} C 0.0 {0.575051463912 0.537846327082 0.18018076938} Untitled_2::C3 73 1 6 {} C 0.0 {0.670585462165 0.388681002568 0.167570488448} Untitled_2::C4 74 1 1 {} H 0.0 {0.704927447146 0.331577711804 0.16188389014} Untitled_2::H3 75 1 6 {} C 0.0 {0.6726191239 0.449610929563 0.106484410268} Untitled_2::C5 76 1 6 {} C 0.0 {0.625367224537 0.521373984785 0.111843059193} Untitled_2::C6 77 1 6 {} C 0.0 {0.608132931584 0.352708747108 0.313617125447} Untitled_2::C7 78 1 6 {} C 0.0 {0.527825031303 0.47819737362 0.325032675593} Untitled_2::C8 79 1 7 {} N 0.0 {0.550124986205 0.399317054851 0.369472448743} Untitled_2::N1 80 1 6 {} C 0.0 {0.639282386763 0.574554904391 0.0336891057423} Untitled_2::C9 81 1 6 {} C 0.0 {0.722563339223 0.450476506116 0.0259377877212} Untitled_2::C10 82 1 7 {} N 0.0 {0.700480279767 0.528722926872 0.979993472157} Untitled_2::N2 83 1 8 {} O 0.0 {0.472069553927 0.544443325901 0.355860836127} Untitled_2::O1 84 1 8 {} O 0.0 {0.646576229067 0.27102292054 0.331101502627} Untitled_2::O2 85 1 8 {} O 0.0 {0.781664426605 0.385825400979 0.997912074286} Untitled_2::O3 86 1 8 {} O 0.0 {0.599685756249 0.655271940563 0.0148800069846} Untitled_2::O4 87 1 6 {} C 0.0 {0.734242402616 0.554327605448 0.895152742759} Untitled_2::C11 88 1 1 {} H 0.0 {0.719829820065 0.703219403987 0.7453244656} Untitled_2::H4 89 1 6 {} C 0.0 {0.709057351887 0.627855976902 0.856026789107} Untitled_2::C12 90 1 1 {} H 0.0 {0.667306984668 0.66976717944 0.887099728898} Untitled_2::H5 91 1 6 {} C 0.0 {0.73875868008 0.646843010501 0.775741647045} Untitled_2::C13 92 1 6 {} C 0.0 {0.789753430882 0.502612597951 0.85597849962} Untitled_2::C14 93 1 1 {} H 0.0 {0.810935756411 0.447321176385 0.886947229992} Untitled_2::H7 94 1 6 {} C 0.0 {0.818665662324 0.52100707987 0.777422959836} Untitled_2::C15 95 1 1 {} H 0.0 {0.861835784908 0.479586618727 0.747715556819} Untitled_2::H8 96 1 6 {} C 0.0 {0.792810362141 0.592105738523 0.736276915643} Untitled_2::C16 97 1 8 {} O 0.0 {0.825457623569 0.607011194573 0.649597230102} Untitled_2::O5 98 1 6 {} C 0.0 {0.795578804612 0.685561922266 0.608699061783} Untitled_2::C17 99 1 1 {} H 0.0 {0.620794950488 0.784114541408 0.54569398646} Untitled_2::H9 100 1 6 {} C 0.0 {0.711518338345 0.702418433089 0.599921965832} Untitled_2::C18 101 1 1 {} H 0.0 {0.666254366571 0.663062846906 0.629038803835} Untitled_2::H10 102 1 6 {} C 0.0 {0.685908493912 0.770854658354 0.552776032888} Untitled_2::C19 103 1 6 {} C 0.0 {0.853523684579 0.739719843652 0.575218709367} Untitled_2::C20 104 1 1 {} H 0.0 {0.918633417964 0.729470944356 0.586030244613} Untitled_2::H11 105 1 6 {} C 0.0 {0.828135786596 0.806975249722 0.527877273168} Untitled_2::C21 106 1 1 {} H 0.0 {0.873684586324 0.847690168671 0.500806882384} Untitled_2::H12 107 1 6 {} C 0.0 {0.744644397707 0.821943964643 0.515296877669} Untitled_2::C22 108 1 6 {} C 0.0 {0.717419399221 0.895812778566 0.461088489252} Untitled_2::C23 109 1 6 {} C 0.0 {0.720619092404 0.872705906794 0.368797562487} Untitled_2::C24 110 1 1 {} H 0.0 {0.784390086405 0.948584426987 0.183296948665} Untitled_2::H13 111 1 6 {} C 0.0 {0.75455247307 0.927734581134 0.311240150667} Untitled_2::C25 112 1 1 {} H 0.0 {0.778174573128 0.986866313924 0.331431154849} Untitled_2::H14 113 1 6 {} C 0.0 {0.75793975105 0.906290501124 0.227693846608} Untitled_2::C26 114 1 6 {} C 0.0 {0.689154106361 0.797662247667 0.342487366554} Untitled_2::C27 115 1 1 {} H 0.0 {0.662614965249 0.755358459872 0.386726491491} Untitled_2::H15 116 1 6 {} C 0.0 {0.691909590339 0.776483989842 0.259412587747} Untitled_2::C28 117 1 1 {} H 0.0 {0.666664121793 0.718124568354 0.239376222131} Untitled_2::H16 118 1 6 {} C 0.0 {0.726717731489 0.830570034848 0.201730645307} Untitled_2::C29 119 1 8 {} O 0.0 {0.730256116629 0.806580591131 0.112395807527} Untitled_2::O6 120 1 6 {} C 0.0 {0.719048805465 0.880286190075 0.0593369369128} Untitled_2::C30 121 1 1 {} H 0.0 {0.580294682944 0.96704363842 0.929935040371} Untitled_2::H17 122 1 6 {} C 0.0 {0.648977112434 0.888313393009 0.0114318148558} Untitled_2::C31 123 1 1 {} H 0.0 {0.604244089695 0.838999217629 0.00962728424575} Untitled_2::H18 124 1 6 {} C 0.0 {0.636997385956 0.95906494776 0.964555504241} Untitled_2::C32 125 1 6 {} C 0.0 {0.77871271042 0.940553274488 0.0580303477727} Untitled_2::C33 126 1 1 {} H 0.0 {0.832506820807 0.934294354186 0.0969180695891} Untitled_2::H19 127 1 6 {} C 0.0 {0.769619670928 0.00946705804968 0.00726900583076} Untitled_2::C34 128 1 1 {} H 0.0 {0.818375769453 0.0541475205035 0.00303791859186} Untitled_2::H20 129 1 6 {} C 0.0 {0.697609370807 0.0200446067921 0.962467092536} Untitled_2::C35 130 1 6 {} C 0.0 {0.629543105058 0.920901472922 0.48378238449} Untitled_2::C36 131 1 6 {} C 0.0 {0.77559169409 0.967804315919 0.476938547394} Untitled_2::C37 132 1 1 {} H 0.0 {0.61114443865 0.97346524609 0.446833634004} Untitled_2::H22 133 1 1 {} H 0.0 {0.627066921456 0.937166843872 0.54845478074} Untitled_2::H23 134 1 1 {} H 0.0 {0.588142850999 0.869814173445 0.472094432803} Untitled_2::H24 135 1 1 {} H 0.0 {0.757341579652 0.0200720869397 0.439541592265} Untitled_2::H25 136 1 1 {} H 0.0 {0.83785886202 0.949676036686 0.461205216916} Untitled_2::H26 137 1 1 {} H 0.0 {0.772956003979 0.984449092768 0.54125810296} Untitled_2::H27 138 1 6 {} C 0.0 {0.276074359489 0.494886138285 0.425508525419} Untitled_3::C1 139 1 1 {} H 0.0 {0.393604874771 0.526802662953 0.252693844477} Untitled_3::H1 140 1 6 {} C 0.0 {0.335128112848 0.481294954166 0.364303282932} Untitled_3::C2 141 1 6 {} C 0.0 {0.347995005161 0.537166440142 0.300432731622} Untitled_3::C3 142 1 6 {} C 0.0 {0.228337351722 0.565541374894 0.427962040295} Untitled_3::C4 143 1 1 {} H 0.0 {0.183650811587 0.576392454584 0.476375927027} Untitled_3::H3 144 1 6 {} C 0.0 {0.241360400537 0.621596921812 0.364892106649} Untitled_3::C5 145 1 6 {} C 0.0 {0.298269041404 0.607338587199 0.301906652365} Untitled_3::C6 146 1 6 {} C 0.0 {0.274545105803 0.421895760426 0.484639884932} Untitled_3::C7 147 1 6 {} C 0.0 {0.378282267202 0.398599278545 0.380293488866} Untitled_3::C8 148 1 7 {} N 0.0 {0.337898344832 0.361484957803 0.455255368251} Untitled_3::N1 149 1 6 {} C 0.0 {0.29592061448 0.679261785917 0.240631895506} Untitled_3::C9 150 1 6 {} C 0.0 {0.198832158371 0.704546956781 0.35112410047} Untitled_3::C10 151 1 7 {} N 0.0 {0.233820596604 0.740600203782 0.272808262004} Untitled_3::N2 152 1 8 {} O 0.0 {0.445778122908 0.361277307786 0.330229533332} Untitled_3::O1 153 1 8 {} O 0.0 {0.220070437032 0.412194935433 0.5581689208} Untitled_3::O2 154 1 8 {} O 0.0 {0.135309934346 0.742342293964 0.405382507803} Untitled_3::O3 155 1 8 {} O 0.0 {0.346066767612 0.687450143146 0.164044253576} Untitled_3::O4 156 1 6 {} C 0.0 {0.212193328358 0.823071622929 0.234087900219} Untitled_3::C11 157 1 1 {} H 0.0 {0.264654375449 0.942746747758 0.0705704647813} Untitled_3::H4 158 1 6 {} C 0.0 {0.2497057376 0.84657949119 0.160593914089} Untitled_3::C12 159 1 1 {} H 0.0 {0.291296915697 0.804663149689 0.129803425127} Untitled_3::H5 160 1 6 {} C 0.0 {0.233462874776 0.923856495981 0.126352341255} Untitled_3::C13 161 1 6 {} C 0.0 {0.156011805449 0.875651000137 0.27214246254} Untitled_3::C14 162 1 1 {} H 0.0 {0.126104846652 0.857255795915 0.32891539347} Untitled_3::H7 163 1 6 {} C 0.0 {0.138487572076 0.952262728666 0.237190404928} Untitled_3::C15 164 1 1 {} H 0.0 {0.0943870631389 0.993031924743 0.266600367406} Untitled_3::H8 165 1 6 {} C 0.0 {0.177697561828 0.97666122557 0.164376911819} Untitled_3::C16 166 1 8 {} O 0.0 {0.159453173533 0.0601843967352 0.128570785695} Untitled_3::O5 167 1 6 {} C 0.0 {0.16839724642 0.0618001240735 0.0357973540053} Untitled_3::C17 168 1 1 {} H 0.0 {0.208729817894 0.93925013717 0.870125561245} Untitled_3::H9 169 1 6 {} C 0.0 {0.185451590649 0.99019828093 0.991008483515} Untitled_3::C18 170 1 1 {} H 0.0 {0.191344989938 0.931581415765 0.0223818318232} Untitled_3::H10 171 1 6 {} C 0.0 {0.194128349758 0.994329843835 0.904787949683} Untitled_3::C19 172 1 6 {} C 0.0 {0.159571429081 0.136674998232 0.994496872924} Untitled_3::C20 173 1 1 {} H 0.0 {0.146753024175 0.192259528398 0.0291631955454} Untitled_3::H11 174 1 6 {} C 0.0 {0.166783904248 0.140539019628 0.90891846019} Untitled_3::C21 175 1 1 {} H 0.0 {0.158599151932 0.198634106978 0.877784643838} Untitled_3::H12 176 1 6 {} C 0.0 {0.184512067922 0.0699304148023 0.863742227018} Untitled_3::C22 177 1 6 {} C 0.0 {0.19352242968 0.0748309846886 0.768304924119} Untitled_3::C23 178 1 6 {} C 0.0 {0.263629051065 0.137905961746 0.74502648194} Untitled_3::C24 179 1 1 {} H 0.0 {0.443420529778 0.155495531274 0.636205248277} Untitled_3::H13 180 1 6 {} C 0.0 {0.326726645018 0.117218801068 0.689399767889} Untitled_3::C25 181 1 1 {} H 0.0 {0.324143055892 0.0594269733736 0.655618783932} Untitled_3::H14 182 1 6 {} C 0.0 {0.392716817828 0.172430509101 0.6762649708} Untitled_3::C26 183 1 6 {} C 0.0 {0.264268615349 0.215708822268 0.781837989923} Untitled_3::C27 184 1 1 {} H 0.0 {0.214495511932 0.233835217006 0.82180326554} Untitled_3::H15 185 1 6 {} C 0.0 {0.328461361333 0.27071168313 0.766313074721} Untitled_3::C28 186 1 1 {} H 0.0 {0.327568871594 0.33148664941 0.794019616064} Untitled_3::H16 187 1 6 {} C 0.0 {0.393800424057 0.247905426316 0.715858288576} Untitled_3::C29 188 1 8 {} O 0.0 {0.465118932335 0.305468876893 0.704696013582} Untitled_3::O6 189 1 6 {} C 0.0 {0.480203784443 0.325662840237 0.615495435315} Untitled_3::C30 190 1 1 {} H 0.0 {0.595512331261 0.262206015901 0.452872415848} Untitled_3::H17 191 1 6 {} C 0.0 {0.534580928536 0.277848043519 0.569482346448} Untitled_3::C31 192 1 1 {} H 0.0 {0.561520165604 0.222943360129 0.596226076007} Untitled_3::H18 193 1 6 {} C 0.0 {0.55460778724 0.300558176341 0.489079165927} Untitled_3::C32 194 1 6 {} C 0.0 {0.442941859847 0.394545818612 0.579700315417} Untitled_3::C33 195 1 1 {} H 0.0 {0.396732204687 0.428936021699 0.613597765822} Untitled_3::H19 196 1 6 {} C 0.0 {0.46481885485 0.418696657719 0.499665377091} Untitled_3::C34 197 1 1 {} H 0.0 {0.437531862003 0.473374928084 0.472596029372} Untitled_3::H20 198 1 6 {} C 0.0 {0.522265441348 0.372349188273 0.455084426673} Untitled_3::C35 199 1 6 {} C 0.0 {0.211176508926 0.987843638577 0.734075870654} Untitled_3::C36 200 1 6 {} C 0.0 {0.113625752862 0.105244066267 0.729722231978} Untitled_3::C37 201 1 1 {} H 0.0 {0.220391213658 0.991677594482 0.66796068867} Untitled_3::H22 202 1 1 {} H 0.0 {0.15888869644 0.948161109532 0.746830983028} Untitled_3::H23 203 1 1 {} H 0.0 {0.266118742287 0.962218421328 0.76273052951} Untitled_3::H24 204 1 1 {} H 0.0 {0.120502792113 0.10771478985 0.663221584055} Untitled_3::H25 205 1 1 {} H 0.0 {0.0992022401589 0.166083968741 0.752968268504} Untitled_3::H26 206 1 1 {} H 0.0 {0.0646212059743 0.0631977685982 0.745457551216} Untitled_3::H27 207 1 6 {} C 0.0 {0.255038588712 0.695934842919 0.737647763783} Untitled_4::C1 208 1 1 {} H 0.0 {0.216268622849 0.89621264361 0.683570797649} Untitled_4::H1 209 1 6 {} C 0.0 {0.2262386775 0.776911469288 0.74254739982} Untitled_4::C2 210 1 6 {} C 0.0 {0.236731959171 0.833158351907 0.678726521289} Untitled_4::C3 211 1 6 {} C 0.0 {0.29622306595 0.666558088327 0.668292786547} Untitled_4::C4 212 1 1 {} H 0.0 {0.32050343717 0.604356984903 0.664986502484} Untitled_4::H3 213 1 6 {} C 0.0 {0.304399613732 0.722488001495 0.603355128722} Untitled_4::C5 214 1 6 {} C 0.0 {0.274909732678 0.803226141119 0.608412370661} Untitled_4::C6 215 1 6 {} C 0.0 {0.232551684043 0.649683470706 0.817325294847} Untitled_4::C7 216 1 6 {} C 0.0 {0.183278002829 0.790172116902 0.82532025076} Untitled_4::C8 217 1 7 {} N 0.0 {0.185237227701 0.709442623335 0.87061107554} Untitled_4::N1 218 1 6 {} C 0.0 {0.291169042533 0.848176778704 0.52656382469} Untitled_4::C9 219 1 6 {} C 0.0 {0.34253173289 0.708453506013 0.518309083765} Untitled_4::C10 220 1 7 {} N 0.0 {0.330589021661 0.786500218524 0.469595197696} Untitled_4::N2 221 1 8 {} O 0.0 {0.144674322313 0.868043415032 0.854802840553} Untitled_4::O1 222 1 8 {} O 0.0 {0.251865258538 0.561990087126 0.837170934703} Untitled_4::O2 223 1 8 {} O 0.0 {0.381875739688 0.63103898806 0.488015736884} Untitled_4::O3 224 1 8 {} O 0.0 {0.269565667267 0.93531193826 0.506690107757} Untitled_4::O4 225 1 6 {} C 0.0 {0.352610675836 0.797860435425 0.380040017972} Untitled_4::C11 226 1 1 {} H 0.0 {0.335648825947 0.932968565651 0.22014124739} Untitled_4::H4 227 1 6 {} C 0.0 {0.334806740162 0.871326723711 0.338304298431} Untitled_4::C12 228 1 1 {} H 0.0 {0.31047909463 0.92394709139 0.371556022354} Untitled_4::H5 229 1 6 {} C 0.0 {0.348477168253 0.876273406655 0.253102463267} Untitled_4::C13 230 1 6 {} C 0.0 {0.387800149198 0.732590502049 0.338335814916} Untitled_4::C14 231 1 1 {} H 0.0 {0.405134300575 0.677411419545 0.371704076864} Untitled_4::H7 232 1 6 {} C 0.0 {0.400900774485 0.737229020478 0.254509976587} Untitled_4::C15 233 1 1 {} H 0.0 {0.428481674508 0.685564531328 0.22239646926} Untitled_4::H8 234 1 6 {} C 0.0 {0.378924799738 0.807733778721 0.211077143895} Untitled_4::C16 235 1 8 {} O 0.0 {0.388943941007 0.808289464358 0.119679734399} Untitled_4::O5 236 1 6 {} C 0.0 {0.394274758108 0.892926049222 0.0852428578176} Untitled_4::C17 237 1 1 {} H 0.0 {0.478925676162 0.0816111033565 0.120011142183} Untitled_4::H9 238 1 6 {} C 0.0 {0.438534180605 0.954842058114 0.125401324727} Untitled_4::C18 239 1 1 {} H 0.0 {0.467830460258 0.942492152023 0.18417848843} Untitled_4::H10 240 1 6 {} C 0.0 {0.445528794925 0.032847865772 0.0888765222447} Untitled_4::C19 241 1 6 {} C 0.0 {0.355821309888 0.909143972023 0.0109980654077} Untitled_4::C20 242 1 1 {} H 0.0 {0.319331886255 0.861587334469 0.981480290212} Untitled_4::H11 243 1 6 {} C 0.0 {0.363827853772 0.985347738228 0.974089259041} Untitled_4::C21 244 1 1 {} H 0.0 {0.335091885367 0.9964971926 0.915288579663} Untitled_4::H12 245 1 6 {} C 0.0 {0.408823803537 0.0474724841706 0.0122310392163} Untitled_4::C22 246 1 6 {} C 0.0 {0.418118479169 0.131302872444 0.968670299623} Untitled_4::C23 247 1 6 {} C 0.0 {0.414765035548 0.116172617486 0.875727914388} Untitled_4::C24 248 1 1 {} H 0.0 {0.535400710039 0.130030179644 0.705692342369} Untitled_4::H13 249 1 6 {} C 0.0 {0.480885250544 0.138045619235 0.826476213279} Untitled_4::C25 250 1 1 {} H 0.0 {0.53081668138 0.172476927999 0.852443619524} Untitled_4::H14 251 1 6 {} C 0.0 {0.481901881245 0.116370802251 0.743314261173} Untitled_4::C26 252 1 6 {} C 0.0 {0.347002211233 0.0780579957709 0.841357456715} Untitled_4::C27 253 1 1 {} H 0.0 {0.293704949857 0.0642123781562 0.879060242624} Untitled_4::H15 254 1 6 {} C 0.0 {0.346806882203 0.0583841166898 0.758490726398} Untitled_4::C28 255 1 1 {} H 0.0 {0.294313237649 0.0298275039845 0.731802734003} Untitled_4::H16 256 1 6 {} C 0.0 {0.414257053719 0.0765839123134 0.709230486085} Untitled_4::C29 257 1 8 {} O 0.0 {0.412543072425 0.0544091836038 0.618774985766} Untitled_4::O6 258 1 6 {} C 0.0 {0.388500169357 0.129489308164 0.569402096704} Untitled_4::C30 259 1 1 {} H 0.0 {0.244182806764 0.280903884398 0.565033854699} Untitled_4::H17 260 1 6 {} C 0.0 {0.31505824539 0.171808312042 0.58673872123} Untitled_4::C31 261 1 1 {} H 0.0 {0.26980521086 0.14579662062 0.628206873683} Untitled_4::H18 262 1 6 {} C 0.0 {0.299702867943 0.246899254633 0.549723758959} Untitled_4::C32 263 1 6 {} C 0.0 {0.440981448312 0.159039951328 0.508281384546} Untitled_4::C33 264 1 1 {} H 0.0 {0.495575602497 0.124515220865 0.49153793909} Untitled_4::H19 265 1 6 {} C 0.0 {0.423354333135 0.233300595568 0.468999645397} Untitled_4::C34 266 1 1 {} H 0.0 {0.462756837498 0.255369983972 0.419837427238} Untitled_4::H20 267 1 6 {} C 0.0 {0.354830974852 0.278800785093 0.492765001949} Untitled_4::C35 268 1 6 {} C 0.0 {0.34795213278 0.189864487443 0.99389472083} Untitled_4::C36 269 1 6 {} C 0.0 {0.501379693694 0.169871493472 0.990847665781} Untitled_4::C37 270 1 1 {} H 0.0 {0.354500304321 0.247795677917 0.961025365291} Untitled_4::H22 271 1 1 {} H 0.0 {0.350784734452 0.201240002184 0.0596524224007} Untitled_4::H23 272 1 1 {} H 0.0 {0.289119913385 0.162249075901 0.978488365084} Untitled_4::H24 273 1 1 {} H 0.0 {0.508490823371 0.227795529017 0.958288390224} Untitled_4::H25 274 1 1 {} H 0.0 {0.550522173838 0.128260542424 0.973157947845} Untitled_4::H26 275 1 1 {} H 0.0 {0.504139894981 0.180768660354 0.0566224957668} Untitled_4::H27 276 1 6 {} C 0.0 {0.907551003226 0.771721746572 0.99175158774} Untitled_5::C1 277 1 1 {} H 0.0 {0.0255261190693 0.735084499245 0.819132179995} Untitled_5::H1 278 1 6 {} C 0.0 {0.954907072593 0.728579637627 0.934675205126} Untitled_5::C2 279 1 6 {} C 0.0 {0.990105641486 0.768311007075 0.865022720819} Untitled_5::C3 280 1 6 {} C 0.0 {0.893682696225 0.855187883992 0.98581234723} Untitled_5::C4 281 1 1 {} H 0.0 {0.853671687945 0.886060582575 0.028299197579} Untitled_5::H3 282 1 6 {} C 0.0 {0.933310622778 0.89685674551 0.92079659581} Untitled_5::C5 283 1 6 {} C 0.0 {0.975603652817 0.85436219161 0.859362626275} Untitled_5::C6 284 1 6 {} C 0.0 {0.874820510862 0.713147019997 0.0579616897527} Untitled_5::C7 285 1 6 {} C 0.0 {0.958629105359 0.636313347176 0.961041743499} Untitled_5::C8 286 1 7 {} N 0.0 {0.906396246792 0.628479641441 0.0390916887464} Untitled_5::N1 287 1 6 {} C 0.0 {0.000897516865686 0.916191487169 0.790544084404} Untitled_5::C9 288 1 6 {} C 0.0 {0.932867611911 0.98983431409 0.901108150376} Untitled_5::C10 289 1 7 {} N 0.0 {0.968865875538 0.000525756739086 0.816800129479} Untitled_5::N2 290 1 8 {} O 0.0 {0.00362743324468 0.56868145855 0.91799929452} Untitled_5::O1 291 1 8 {} O 0.0 {0.820742637628 0.736212524712 0.128520040215} Untitled_5::O2 292 1 8 {} O 0.0 {0.899237929333 0.0567783498861 0.954243688185} Untitled_5::O3 293 1 8 {} O 0.0 {0.0464266327148 0.896570640705 0.713148226335} Untitled_5::O4 294 1 6 {} C 0.0 {0.972386241465 0.0818789500731 0.768852740494} Untitled_5::C11 295 1 1 {} H 0.0 {0.996966781517 0.157346956347 0.574451139686} Untitled_5::H4 296 1 6 {} C 0.0 {0.990448903993 0.0827121482667 0.684551674687} Untitled_5::C12 297 1 1 {} H 0.0 {0.00835668788985 0.0263311387146 0.653702476351} Untitled_5::H5 298 1 6 {} C 0.0 {0.985170787767 0.156937793072 0.639999687625} Untitled_5::C13 299 1 6 {} C 0.0 {0.952565914314 0.155328216858 0.808795649456} Untitled_5::C14 300 1 1 {} H 0.0 {0.940826573845 0.155315035328 0.874481797969} Untitled_5::H7 301 1 6 {} C 0.0 {0.948138580544 0.228843012755 0.764786599025} Untitled_5::C15 302 1 1 {} H 0.0 {0.932072889322 0.285549286045 0.796281847661} Untitled_5::H8 303 1 6 {} C 0.0 {0.963945243748 0.230070029206 0.680715491194} Untitled_5::C16 304 1 8 {} O 0.0 {0.957297479959 0.310604007009 0.635154076152} Untitled_5::O5 305 1 6 {} C 0.0 {0.0120754644022 0.313047691845 0.560890399274} Untitled_5::C17 306 1 1 {} H 0.0 {0.0330441957804 0.227351848895 0.372848341108} Untitled_5::H9 307 1 6 {} C 0.0 {0.996841519472 0.261342834273 0.494912276509} Untitled_5::C18 308 1 1 {} H 0.0 {0.950107316751 0.214295245342 0.499623630923} Untitled_5::H10 309 1 6 {} C 0.0 {0.042404467923 0.269365449236 0.422888606472} Untitled_5::C19 310 1 6 {} C 0.0 {0.0765371959628 0.370055839631 0.556410897327} Untitled_5::C20 311 1 1 {} H 0.0 {0.0926876918144 0.406657129703 0.609952948569} Untitled_5::H11 312 1 6 {} C 0.0 {0.120596659261 0.379136331736 0.482778103047} Untitled_5::C21 313 1 1 {} H 0.0 {0.169802440523 0.423840669677 0.478348735659} Untitled_5::H12 314 1 6 {} C 0.0 {0.10046650145 0.330473213879 0.415221363643} Untitled_5::C22 315 1 6 {} C 0.0 {0.142776020266 0.342204851663 0.331756492529} Untitled_5::C23 316 1 6 {} C 0.0 {0.1125306632 0.422518907751 0.292091091658} Untitled_5::C24 317 1 1 {} H 0.0 {0.0273477095244 0.492389074483 0.114375535667} Untitled_5::H13 318 1 6 {} C 0.0 {0.0816465291574 0.421404116144 0.2120947977} Untitled_5::C25 319 1 1 {} H 0.0 {0.0805075701424 0.364229317772 0.177614541468} Untitled_5::H14 320 1 6 {} C 0.0 {0.0521677228068 0.493587161596 0.176354704523} Untitled_5::C26 321 1 6 {} C 0.0 {0.115308299494 0.496277916893 0.335957422115} Untitled_5::C27 322 1 1 {} H 0.0 {0.140296410137 0.497454917538 0.397864790418} Untitled_5::H15 323 1 6 {} C 0.0 {0.0858166049104 0.568578265083 0.30014818993} Untitled_5::C28 324 1 1 {} H 0.0 {0.087186596018 0.625877778269 0.334504602648} Untitled_5::H16 325 1 6 {} C 0.0 {0.0545280285488 0.567253264983 0.220232446076} Untitled_5::C29 326 1 8 {} O 0.0 {0.0231531381095 0.644828930066 0.181989369398} Untitled_5::O6 327 1 6 {} C 0.0 {0.0677331284797 0.661468370011 0.102922556915} Untitled_5::C30 328 1 1 {} H 0.0 {0.186360453525 0.566222608974 0.958865086835} Untitled_5::H17 329 1 6 {} C 0.0 {0.112599529416 0.599108657108 0.0642673428498} Untitled_5::C31 330 1 1 {} H 0.0 {0.11723559791 0.538823944232 0.0925064013775} Untitled_5::H18 331 1 6 {} C 0.0 {0.151570960049 0.61456400049 0.989096757524} Untitled_5::C32 332 1 6 {} C 0.0 {0.0636825308198 0.739433569901 0.0674497218662} Untitled_5::C33 333 1 1 {} H 0.0 {0.0300149579758 0.788234940026 0.0979687054954} Untitled_5::H19 334 1 6 {} C 0.0 {0.102682977952 0.754752863845 0.992840841342} Untitled_5::C34 335 1 1 {} H 0.0 {0.09959336688 0.815642659757 0.965482324494} Untitled_5::H20 336 1 6 {} C 0.0 {0.1456213781 0.692244993033 0.953069543565} Untitled_5::C35 337 1 6 {} C 0.0 {0.236036007325 0.344546408425 0.341785690784} Untitled_5::C36 338 1 6 {} C 0.0 {0.119072980835 0.269806298958 0.276410469656} Untitled_5::C37 339 1 1 {} H 0.0 {0.264570502072 0.351187960474 0.281688092787} Untitled_5::H22 340 1 1 {} H 0.0 {0.256724960449 0.287742529229 0.370068404898} Untitled_5::H23 341 1 1 {} H 0.0 {0.252970428395 0.396044594718 0.380363906127} Untitled_5::H24 342 1 1 {} H 0.0 {0.147202222672 0.277304757716 0.216426470253} Untitled_5::H25 343 1 1 {} H 0.0 {0.0526653415258 0.268007911859 0.269770186761} Untitled_5::H26 344 1 1 {} H 0.0 {0.140185172164 0.21277277418 0.304111445768} Untitled_5::H27 345 1 6 {} C 0.0 {0.971352563209 0.900899362219 0.281176613651} Untitled_6::C1 346 1 1 {} H 0.0 {0.842484543587 0.0664873790537 0.25905519232} Untitled_6::H1 347 1 6 {} C 0.0 {0.920404652775 0.966697079825 0.302014100277} Untitled_6::C2 348 1 6 {} C 0.0 {0.880349950228 0.0138665609996 0.242889267357} Untitled_6::C3 349 1 6 {} C 0.0 {0.984670750852 0.877650093293 0.200184647138} Untitled_6::C4 350 1 1 {} H 0.0 {0.0257614786853 0.827666055361 0.184033383769} Untitled_6::H3 351 1 6 {} C 0.0 {0.942453834734 0.922771120449 0.141077331388} Untitled_6::C5 352 1 6 {} C 0.0 {0.891557554352 0.989080724066 0.161828088313} Untitled_6::C6 353 1 6 {} C 0.0 {0.00605688143785 0.861852416828 0.359481881736} Untitled_6::C7 354 1 6 {} C 0.0 {0.918088771935 0.976207357426 0.395841645204} Untitled_6::C8 355 1 7 {} N 0.0 {0.97273257125 0.910189367265 0.431256481914} Untitled_6::N1 356 1 6 {} C 0.0 {0.852023869651 0.0246616699308 0.0838578652084} Untitled_6::C9 357 1 6 {} C 0.0 {0.940347327014 0.908912495839 0.0480754272076} Untitled_6::C10 358 1 7 {} N 0.0 {0.877163554892 0.969291182776 0.0127211842139} Untitled_6::N2 359 1 8 {} O 0.0 {0.870640163077 0.0390333045967 0.44269999938} Untitled_6::O1 360 1 8 {} O 0.0 {0.0619196267872 0.789536443642 0.363700130506} Untitled_6::O2 361 1 8 {} O 0.0 {0.98815237759 0.845052236167 0.00163763447888} Untitled_6::O3 362 1 8 {} O 0.0 {0.794587273284 0.0962813339248 0.0798529205523} Untitled_6::O4 363 1 6 {} C 0.0 {0.839952378961 0.970327884253 0.9245056089} Untitled_6::C11 364 1 1 {} H 0.0 {0.74619007964 0.102077273478 0.791625258407} Untitled_6::H4 365 1 6 {} C 0.0 {0.801984408897 0.0417196514029 0.89537215672} Untitled_6::C12 366 1 1 {} H 0.0 {0.793065004329 0.0935970083547 0.935957737943} Untitled_6::H5 367 1 6 {} C 0.0 {0.77499111419 0.046240736826 0.813985065447} Untitled_6::C13 368 1 6 {} C 0.0 {0.846000810738 0.900892006296 0.871670418066} Untitled_6::C14 369 1 1 {} H 0.0 {0.870389204018 0.84269111439 0.894204428127} Untitled_6::H7 370 1 6 {} C 0.0 {0.818789658118 0.906338578379 0.790617256032} Untitled_6::C15 371 1 1 {} H 0.0 {0.823765780816 0.853361049024 0.750208520504} Untitled_6::H8 372 1 6 {} C 0.0 {0.784583007314 0.979184784401 0.761429433245} Untitled_6::C16 373 1 8 {} O 0.0 {0.756212377612 0.984645926677 0.673864534957} Untitled_6::O5 374 1 6 {} C 0.0 {0.820064549955 0.024263203808 0.618560564886} Untitled_6::C17 375 1 1 {} H 0.0 {0.0198833532813 0.00439065004102 0.555086843868} Untitled_6::H9 376 1 6 {} C 0.0 {0.901131721723 0.99466210583 0.615665346019} Untitled_6::C18 377 1 1 {} H 0.0 {0.920844885735 0.946743098353 0.657939363536} Untitled_6::H10 378 1 6 {} C 0.0 {0.957237200517 0.0276224615066 0.557889206069} Untitled_6::C19 379 1 6 {} C 0.0 {0.796425221799 0.0885009703267 0.566916061372} Untitled_6::C20 380 1 1 {} H 0.0 {0.735240532152 0.114628315781 0.57246750405} Untitled_6::H11 381 1 6 {} C 0.0 {0.85119034175 0.120049791734 0.508561980212} Untitled_6::C21 382 1 1 {} H 0.0 {0.830623426096 0.166917322693 0.466370857751} Untitled_6::H12 383 1 6 {} C 0.0 {0.931771782146 0.0900354674805 0.503602949714} Untitled_6::C22 384 1 6 {} C 0.0 {0.992622608249 0.125689112342 0.437895564726} Untitled_6::C23 385 1 6 {} C 0.0 {0.949673387944 0.193877137513 0.3856174522} Untitled_6::C24 386 1 1 {} H 0.0 {0.948332676916 0.262365130335 0.187298625444} Untitled_6::H13 387 1 6 {} C 0.0 {0.974021356931 0.204105549505 0.303454998625} Untitled_6::C25 388 1 1 {} H 0.0 {0.0292337678809 0.173718996599 0.281275484735} Untitled_6::H14 389 1 6 {} C 0.0 {0.928335167345 0.25373770888 0.250362329666} Untitled_6::C26 390 1 6 {} C 0.0 {0.883966052561 0.240552609499 0.416583065493} Untitled_6::C27 391 1 1 {} H 0.0 {0.869429259135 0.239780274929 0.481927282732} Untitled_6::H15 392 1 6 {} C 0.0 {0.837575922489 0.289637538823 0.362637789833} Untitled_6::C28 393 1 1 {} H 0.0 {0.786318408844 0.325590229369 0.385993171587} Untitled_6::H16 394 1 6 {} C 0.0 {0.857109997682 0.291767790113 0.278239935475} Untitled_6::C29 395 1 8 {} O 0.0 {0.800857264855 0.335549018188 0.218558504365} Untitled_6::O6 396 1 6 {} C 0.0 {0.838920772295 0.41053372595 0.178584754947} Untitled_6::C30 397 1 1 {} H 0.0 {0.818169399645 0.618446534314 0.181005828872} Untitled_6::H17 398 1 6 {} C 0.0 {0.814176437838 0.488154359362 0.20435217987} Untitled_6::C31 399 1 1 {} H 0.0 {0.776472042118 0.49446702744 0.259187969468} Untitled_6::H18 400 1 6 {} C 0.0 {0.838030585074 0.558080992002 0.160432740638} Untitled_6::C32 401 1 6 {} C 0.0 {0.893749096358 0.40281130754 0.111888121693} Untitled_6::C33 402 1 1 {} H 0.0 {0.917800392369 0.34279656443 0.0950332058856} Untitled_6::H19 403 1 6 {} C 0.0 {0.917973817753 0.473583355915 0.0673090955062} Untitled_6::C34 404 1 1 {} H 0.0 {0.960065168794 0.468023222613 0.0157330967626} Untitled_6::H20 405 1 6 {} C 0.0 {0.886924685961 0.550775741764 0.0896440179477} Untitled_6::C35 406 1 6 {} C 0.0 {0.0718164065664 0.157720555659 0.479867938461} Untitled_6::C36 407 1 6 {} C 0.0 {0.0177708306845 0.0581161916629 0.377750877343} Untitled_6::C37 408 1 1 {} H 0.0 {0.112249571759 0.18375604512 0.433419767696} Untitled_6::H22 409 1 1 {} H 0.0 {0.102918365665 0.106861025592 0.51003746754} Untitled_6::H23 410 1 1 {} H 0.0 {0.0571866958677 0.204212563343 0.524558682512} Untitled_6::H24 411 1 1 {} H 0.0 {0.0615768025321 0.0830762953318 0.333905069216} Untitled_6::H25 412 1 1 {} H 0.0 {0.964454286189 0.0368096282977 0.345178929919} Untitled_6::H26 413 1 1 {} H 0.0 {0.0462243591118 0.00772633614493 0.410920022686} Untitled_6::H27 414 1 1 {} H 0.0 {0.918282253321 0.228933261617 0.0483415171662} H_head 415 1 1 {} H 0.0 {0.985683182825 0.899941808381 0.494705612479} H_tail 416 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} {16.3164244907 16.3164244907 16.3164244907 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{16.3164244907 0 0} {0 16.3164244907 0} {0 0 16.3164244907}} {{0.0612879372298 0 0} {0 0.0612879372298 0} {0 0 0.0612879372298}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 3 1 0 0 3 2 0 1 7 3 0 1 2 0 0 1 4 0 0 1 5 4 0 0 6 4 0 1 7 6 0 1 8 0 0 0 9 2 0 0 10 9 0 0 10 8 0 0 11 7 0 0 12 6 0 0 13 11 0 0 13 12 0 0 14 9 0 0 15 8 0 0 16 12 0 0 17 11 0 0 18 13 0 0 22 19 0 0 22 20 0 1 27 22 0 1 21 20 0 0 20 18 0 1 23 18 0 1 24 23 0 0 25 23 0 1 26 25 0 0 27 25 0 1 28 27 0 0 29 28 0 0 33 30 0 0 33 31 0 1 38 33 0 1 32 31 0 0 31 29 0 1 34 29 0 1 35 34 0 0 36 34 0 1 37 36 0 0 38 36 0 1 39 38 0 0 40 39 0 0 44 41 0 0 44 42 0 1 49 44 0 1 43 42 0 0 42 40 0 1 45 40 0 1 46 45 0 0 47 45 0 1 48 47 0 0 49 47 0 1 50 49 0 0 51 50 0 0 55 52 0 0 55 53 0 1 60 55 0 1 54 53 0 0 53 51 0 1 56 51 0 1 57 56 0 0 58 56 0 1 59 58 0 0 60 58 0 1 61 39 0 0 62 39 0 0 63 61 0 0 64 61 0 0 65 61 0 0 66 62 0 0 67 62 0 0 68 62 0 0 72 70 0 0 72 71 0 1 76 72 0 1 71 69 0 1 73 69 0 1 74 73 0 0 75 73 0 1 76 75 0 1 77 69 0 0 78 71 0 0 79 78 0 0 79 77 0 0 80 76 0 0 81 75 0 0 82 80 0 0 82 81 0 0 83 78 0 0 84 77 0 0 85 81 0 0 86 80 0 0 87 82 0 0 91 88 0 0 91 89 0 1 96 91 0 1 90 89 0 0 89 87 0 1 92 87 0 1 93 92 0 0 94 92 0 1 95 94 0 0 96 94 0 1 97 96 0 0 98 97 0 0 102 99 0 0 102 100 0 1 107 102 0 1 101 100 0 0 100 98 0 1 103 98 0 1 104 103 0 0 105 103 0 1 106 105 0 0 107 105 0 1 108 107 0 0 109 108 0 0 113 110 0 0 113 111 0 1 118 113 0 1 112 111 0 0 111 109 0 1 114 109 0 1 115 114 0 0 116 114 0 1 117 116 0 0 118 116 0 1 119 118 0 0 120 119 0 0 124 121 0 0 124 122 0 1 129 124 0 1 123 122 0 0 122 120 0 1 125 120 0 1 126 125 0 0 127 125 0 1 128 127 0 0 129 127 0 1 130 108 0 0 131 108 0 0 132 130 0 0 133 130 0 0 134 130 0 0 135 131 0 0 136 131 0 0 137 131 0 0 129 10 0 0 141 139 0 0 141 140 0 1 145 141 0 1 140 138 0 1 142 138 0 1 143 142 0 0 144 142 0 1 145 144 0 1 146 138 0 0 147 140 0 0 148 147 0 0 148 146 0 0 149 145 0 0 150 144 0 0 151 149 0 0 151 150 0 0 152 147 0 0 153 146 0 0 154 150 0 0 155 149 0 0 156 151 0 0 160 157 0 0 160 158 0 1 165 160 0 1 159 158 0 0 158 156 0 1 161 156 0 1 162 161 0 0 163 161 0 1 164 163 0 0 165 163 0 1 166 165 0 0 167 166 0 0 171 168 0 0 171 169 0 1 176 171 0 1 170 169 0 0 169 167 0 1 172 167 0 1 173 172 0 0 174 172 0 1 175 174 0 0 176 174 0 1 177 176 0 0 178 177 0 0 182 179 0 0 182 180 0 1 187 182 0 1 181 180 0 0 180 178 0 1 183 178 0 1 184 183 0 0 185 183 0 1 186 185 0 0 187 185 0 1 188 187 0 0 189 188 0 0 193 190 0 0 193 191 0 1 198 193 0 1 192 191 0 0 191 189 0 1 194 189 0 1 195 194 0 0 196 194 0 1 197 196 0 0 198 196 0 1 199 177 0 0 200 177 0 0 201 199 0 0 202 199 0 0 203 199 0 0 204 200 0 0 205 200 0 0 206 200 0 0 198 79 0 0 210 208 0 0 210 209 0 1 214 210 0 1 209 207 0 1 211 207 0 1 212 211 0 0 213 211 0 1 214 213 0 1 215 207 0 0 216 209 0 0 217 216 0 0 217 215 0 0 218 214 0 0 219 213 0 0 220 218 0 0 220 219 0 0 221 216 0 0 222 215 0 0 223 219 0 0 224 218 0 0 225 220 0 0 229 226 0 0 229 227 0 1 234 229 0 1 228 227 0 0 227 225 0 1 230 225 0 1 231 230 0 0 232 230 0 1 233 232 0 0 234 232 0 1 235 234 0 0 236 235 0 0 240 237 0 0 240 238 0 1 245 240 0 1 239 238 0 0 238 236 0 1 241 236 0 1 242 241 0 0 243 241 0 1 244 243 0 0 245 243 0 1 246 245 0 0 247 246 0 0 251 248 0 0 251 249 0 1 256 251 0 1 250 249 0 0 249 247 0 1 252 247 0 1 253 252 0 0 254 252 0 1 255 254 0 0 256 254 0 1 257 256 0 0 258 257 0 0 262 259 0 0 262 260 0 1 267 262 0 1 261 260 0 0 260 258 0 1 263 258 0 1 264 263 0 0 265 263 0 1 266 265 0 0 267 265 0 1 268 246 0 0 269 246 0 0 270 268 0 0 271 268 0 0 272 268 0 0 273 269 0 0 274 269 0 0 275 269 0 0 267 148 0 0 279 277 0 0 279 278 0 1 283 279 0 1 278 276 0 1 280 276 0 1 281 280 0 0 282 280 0 1 283 282 0 1 284 276 0 0 285 278 0 0 286 285 0 0 286 284 0 0 287 283 0 0 288 282 0 0 289 287 0 0 289 288 0 0 290 285 0 0 291 284 0 0 292 288 0 0 293 287 0 0 294 289 0 0 298 295 0 0 298 296 0 1 303 298 0 1 297 296 0 0 296 294 0 1 299 294 0 1 300 299 0 0 301 299 0 1 302 301 0 0 303 301 0 1 304 303 0 0 305 304 0 0 309 306 0 0 309 307 0 1 314 309 0 1 308 307 0 0 307 305 0 1 310 305 0 1 311 310 0 0 312 310 0 1 313 312 0 0 314 312 0 1 315 314 0 0 316 315 0 0 320 317 0 0 320 318 0 1 325 320 0 1 319 318 0 0 318 316 0 1 321 316 0 1 322 321 0 0 323 321 0 1 324 323 0 0 325 323 0 1 326 325 0 0 327 326 0 0 331 328 0 0 331 329 0 1 336 331 0 1 330 329 0 0 329 327 0 1 332 327 0 1 333 332 0 0 334 332 0 1 335 334 0 0 336 334 0 1 337 315 0 0 338 315 0 0 339 337 0 0 340 337 0 0 341 337 0 0 342 338 0 0 343 338 0 0 344 338 0 0 336 217 0 0 348 346 0 0 348 347 0 1 352 348 0 1 347 345 0 1 349 345 0 1 350 349 0 0 351 349 0 1 352 351 0 1 353 345 0 0 354 347 0 0 355 354 0 0 355 353 0 0 356 352 0 0 357 351 0 0 358 356 0 0 358 357 0 0 359 354 0 0 360 353 0 0 361 357 0 0 362 356 0 0 363 358 0 0 367 364 0 0 367 365 0 1 372 367 0 1 366 365 0 0 365 363 0 1 368 363 0 1 369 368 0 0 370 368 0 1 371 370 0 0 372 370 0 1 373 372 0 0 374 373 0 0 378 375 0 0 378 376 0 1 383 378 0 1 377 376 0 0 376 374 0 1 379 374 0 1 380 379 0 0 381 379 0 1 382 381 0 0 383 381 0 1 384 383 0 0 385 384 0 0 389 386 0 0 389 387 0 1 394 389 0 1 388 387 0 0 387 385 0 1 390 385 0 1 391 390 0 0 392 390 0 1 393 392 0 0 394 392 0 1 395 394 0 0 396 395 0 0 400 397 0 0 400 398 0 1 405 400 0 1 399 398 0 0 398 396 0 1 401 396 0 1 402 401 0 0 403 401 0 1 404 403 0 0 405 403 0 1 406 384 0 0 407 384 0 0 408 406 0 0 409 406 0 0 410 406 0 0 411 407 0 0 412 407 0 0 413 407 0 0 405 286 0 0 414 60 0 0 415 355 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 3 1 {0 0 0} 0 1 3 2 {0 0 0} 0 2 7 3 {0 0 0} 0 3 2 0 {0 0 0} 0 4 4 0 {0 0 0} 0 5 5 4 {0 0 0} 0 6 6 4 {0 0 0} 0 7 7 6 {0 0 0} 0 8 8 0 {0 0 0} 0 9 9 2 {0 0 0} 0 10 10 9 {0 0 0} 0 11 10 8 {0 0 0} 0 12 11 7 {0 0 0} 0 13 12 6 {0 0 0} 0 14 13 11 {0 0 0} 0 15 13 12 {0 0 0} 0 16 14 9 {0 0 0} 0 17 15 8 {0 0 0} 0 18 16 12 {0 0 0} 0 19 17 11 {0 0 0} 0 20 18 13 {0 0 0} 0 21 22 19 {0 0 0} 0 22 22 20 {0 0 0} 0 23 27 22 {0 0 0} 0 24 21 20 {0 0 0} 0 25 20 18 {0 0 0} 0 26 23 18 {0 0 0} 0 27 24 23 {0 0 0} 0 28 25 23 {0 0 0} 0 29 26 25 {0 0 0} 0 30 27 25 {0 0 0} 0 31 28 27 {0 0 0} 0 32 29 28 {0 0 0} 0 33 33 30 {0 0 0} 0 34 33 31 {0 0 0} 0 35 38 33 {0 0 0} 0 36 32 31 {0 0 0} 0 37 31 29 {0 0 0} 0 38 34 29 {0 0 0} 0 39 35 34 {0 0 0} 0 40 36 34 {0 0 0} 0 41 37 36 {0 0 0} 0 42 38 36 {0 0 0} 0 43 39 38 {0 0 0} 0 44 40 39 {0 0 0} 0 45 44 41 {0 1 0} 0 46 44 42 {0 0 0} 0 47 49 44 {0 -1 0} 0 48 43 42 {0 0 0} 0 49 42 40 {0 0 0} 0 50 45 40 {0 0 0} 0 51 46 45 {0 0 0} 0 52 47 45 {0 0 0} 0 53 48 47 {0 -1 0} 0 54 49 47 {0 -1 0} 0 55 50 49 {0 0 0} 0 56 51 50 {0 0 0} 0 57 55 52 {0 0 0} 0 58 55 53 {0 0 0} 0 59 60 55 {0 0 0} 0 60 54 53 {0 0 0} 0 61 53 51 {0 0 0} 0 62 56 51 {0 0 0} 0 63 57 56 {0 0 1} 0 64 58 56 {0 0 0} 0 65 59 58 {0 0 1} 0 66 60 58 {0 0 0} 0 67 61 39 {0 0 0} 0 68 62 39 {0 0 0} 0 69 63 61 {0 0 0} 0 70 64 61 {0 0 0} 0 71 65 61 {0 0 0} 0 72 66 62 {0 0 0} 0 73 67 62 {0 0 0} 0 74 68 62 {0 0 0} 0 75 72 70 {0 0 0} 0 76 72 71 {0 0 0} 0 77 76 72 {0 0 0} 0 78 71 69 {0 0 0} 0 79 73 69 {0 0 0} 0 80 74 73 {0 0 0} 0 81 75 73 {0 0 0} 0 82 76 75 {0 0 0} 0 83 77 69 {0 0 0} 0 84 78 71 {0 0 0} 0 85 79 78 {0 0 0} 0 86 79 77 {0 0 0} 0 87 80 76 {0 0 0} 0 88 81 75 {0 0 0} 0 89 82 80 {0 0 1} 0 90 82 81 {0 0 1} 0 91 83 78 {0 0 0} 0 92 84 77 {0 0 0} 0 93 85 81 {0 0 1} 0 94 86 80 {0 0 0} 0 95 87 82 {0 0 0} 0 96 91 88 {0 0 0} 0 97 91 89 {0 0 0} 0 98 96 91 {0 0 0} 0 99 90 89 {0 0 0} 0 100 89 87 {0 0 0} 0 101 92 87 {0 0 0} 0 102 93 92 {0 0 0} 0 103 94 92 {0 0 0} 0 104 95 94 {0 0 0} 0 105 96 94 {0 0 0} 0 106 97 96 {0 0 0} 0 107 98 97 {0 0 0} 0 108 102 99 {0 0 0} 0 109 102 100 {0 0 0} 0 110 107 102 {0 0 0} 0 111 101 100 {0 0 0} 0 112 100 98 {0 0 0} 0 113 103 98 {0 0 0} 0 114 104 103 {0 0 0} 0 115 105 103 {0 0 0} 0 116 106 105 {0 0 0} 0 117 107 105 {0 0 0} 0 118 108 107 {0 0 0} 0 119 109 108 {0 0 0} 0 120 113 110 {0 0 0} 0 121 113 111 {0 0 0} 0 122 118 113 {0 0 0} 0 123 112 111 {0 0 0} 0 124 111 109 {0 0 0} 0 125 114 109 {0 0 0} 0 126 115 114 {0 0 0} 0 127 116 114 {0 0 0} 0 128 117 116 {0 0 0} 0 129 118 116 {0 0 0} 0 130 119 118 {0 0 0} 0 131 120 119 {0 0 0} 0 132 124 121 {0 0 0} 0 133 124 122 {0 0 1} 0 134 129 124 {0 -1 0} 0 135 123 122 {0 0 0} 0 136 122 120 {0 0 0} 0 137 125 120 {0 0 0} 0 138 126 125 {0 0 0} 0 139 127 125 {0 -1 0} 0 140 128 127 {0 0 0} 0 141 129 127 {0 0 1} 0 142 130 108 {0 0 0} 0 143 131 108 {0 0 0} 0 144 132 130 {0 0 0} 0 145 133 130 {0 0 0} 0 146 134 130 {0 0 0} 0 147 135 131 {0 -1 0} 0 148 136 131 {0 0 0} 0 149 137 131 {0 0 0} 0 150 129 10 {0 0 0} 0 151 141 139 {0 0 0} 0 152 141 140 {0 0 0} 0 153 145 141 {0 0 0} 0 154 140 138 {0 0 0} 0 155 142 138 {0 0 0} 0 156 143 142 {0 0 0} 0 157 144 142 {0 0 0} 0 158 145 144 {0 0 0} 0 159 146 138 {0 0 0} 0 160 147 140 {0 0 0} 0 161 148 147 {0 0 0} 0 162 148 146 {0 0 0} 0 163 149 145 {0 0 0} 0 164 150 144 {0 0 0} 0 165 151 149 {0 0 0} 0 166 151 150 {0 0 0} 0 167 152 147 {0 0 0} 0 168 153 146 {0 0 0} 0 169 154 150 {0 0 0} 0 170 155 149 {0 0 0} 0 171 156 151 {0 0 0} 0 172 160 157 {0 0 0} 0 173 160 158 {0 0 0} 0 174 165 160 {0 0 0} 0 175 159 158 {0 0 0} 0 176 158 156 {0 0 0} 0 177 161 156 {0 0 0} 0 178 162 161 {0 0 0} 0 179 163 161 {0 0 0} 0 180 164 163 {0 0 0} 0 181 165 163 {0 0 0} 0 182 166 165 {0 -1 0} 0 183 167 166 {0 0 0} 0 184 171 168 {0 0 0} 0 185 171 169 {0 0 0} 0 186 176 171 {0 -1 0} 0 187 170 169 {0 0 -1} 0 188 169 167 {0 1 1} 0 189 172 167 {0 0 1} 0 190 173 172 {0 0 -1} 0 191 174 172 {0 0 0} 0 192 175 174 {0 0 0} 0 193 176 174 {0 0 0} 0 194 177 176 {0 0 0} 0 195 178 177 {0 0 0} 0 196 182 179 {0 0 0} 0 197 182 180 {0 0 0} 0 198 187 182 {0 0 0} 0 199 181 180 {0 0 0} 0 200 180 178 {0 0 0} 0 201 183 178 {0 0 0} 0 202 184 183 {0 0 0} 0 203 185 183 {0 0 0} 0 204 186 185 {0 0 0} 0 205 187 185 {0 0 0} 0 206 188 187 {0 0 0} 0 207 189 188 {0 0 0} 0 208 193 190 {0 0 0} 0 209 193 191 {0 0 0} 0 210 198 193 {0 0 0} 0 211 192 191 {0 0 0} 0 212 191 189 {0 0 0} 0 213 194 189 {0 0 0} 0 214 195 194 {0 0 0} 0 215 196 194 {0 0 0} 0 216 197 196 {0 0 0} 0 217 198 196 {0 0 0} 0 218 199 177 {0 1 0} 0 219 200 177 {0 0 0} 0 220 201 199 {0 0 0} 0 221 202 199 {0 0 0} 0 222 203 199 {0 0 0} 0 223 204 200 {0 0 0} 0 224 205 200 {0 0 0} 0 225 206 200 {0 0 0} 0 226 198 79 {0 0 0} 0 227 210 208 {0 0 0} 0 228 210 209 {0 0 0} 0 229 214 210 {0 0 0} 0 230 209 207 {0 0 0} 0 231 211 207 {0 0 0} 0 232 212 211 {0 0 0} 0 233 213 211 {0 0 0} 0 234 214 213 {0 0 0} 0 235 215 207 {0 0 0} 0 236 216 209 {0 0 0} 0 237 217 216 {0 0 0} 0 238 217 215 {0 0 0} 0 239 218 214 {0 0 0} 0 240 219 213 {0 0 0} 0 241 220 218 {0 0 0} 0 242 220 219 {0 0 0} 0 243 221 216 {0 0 0} 0 244 222 215 {0 0 0} 0 245 223 219 {0 0 0} 0 246 224 218 {0 0 0} 0 247 225 220 {0 0 0} 0 248 229 226 {0 0 0} 0 249 229 227 {0 0 0} 0 250 234 229 {0 0 0} 0 251 228 227 {0 0 0} 0 252 227 225 {0 0 0} 0 253 230 225 {0 0 0} 0 254 231 230 {0 0 0} 0 255 232 230 {0 0 0} 0 256 233 232 {0 0 0} 0 257 234 232 {0 0 0} 0 258 235 234 {0 0 0} 0 259 236 235 {0 0 0} 0 260 240 237 {0 0 0} 0 261 240 238 {0 -1 0} 0 262 245 240 {0 0 0} 0 263 239 238 {0 0 0} 0 264 238 236 {0 0 0} 0 265 241 236 {0 0 0} 0 266 242 241 {0 0 1} 0 267 243 241 {0 0 1} 0 268 244 243 {0 0 0} 0 269 245 243 {0 -1 -1} 0 270 246 245 {0 0 1} 0 271 247 246 {0 0 0} 0 272 251 248 {0 0 0} 0 273 251 249 {0 0 0} 0 274 256 251 {0 0 0} 0 275 250 249 {0 0 0} 0 276 249 247 {0 0 0} 0 277 252 247 {0 0 0} 0 278 253 252 {0 0 0} 0 279 254 252 {0 0 0} 0 280 255 254 {0 0 0} 0 281 256 254 {0 0 0} 0 282 257 256 {0 0 0} 0 283 258 257 {0 0 0} 0 284 262 259 {0 0 0} 0 285 262 260 {0 0 0} 0 286 267 262 {0 0 0} 0 287 261 260 {0 0 0} 0 288 260 258 {0 0 0} 0 289 263 258 {0 0 0} 0 290 264 263 {0 0 0} 0 291 265 263 {0 0 0} 0 292 266 265 {0 0 0} 0 293 267 265 {0 0 0} 0 294 268 246 {0 0 0} 0 295 269 246 {0 0 0} 0 296 270 268 {0 0 0} 0 297 271 268 {0 0 -1} 0 298 272 268 {0 0 0} 0 299 273 269 {0 0 0} 0 300 274 269 {0 0 0} 0 301 275 269 {0 0 -1} 0 302 267 148 {0 0 0} 0 303 279 277 {1 0 0} 0 304 279 278 {0 0 0} 0 305 283 279 {0 0 0} 0 306 278 276 {0 0 0} 0 307 280 276 {0 0 0} 0 308 281 280 {0 0 -1} 0 309 282 280 {0 0 0} 0 310 283 282 {0 0 0} 0 311 284 276 {0 0 -1} 0 312 285 278 {0 0 0} 0 313 286 285 {0 0 -1} 0 314 286 284 {0 0 0} 0 315 287 283 {-1 0 0} 0 316 288 282 {0 0 0} 0 317 289 287 {1 -1 0} 0 318 289 288 {0 -1 0} 0 319 290 285 {-1 0 0} 0 320 291 284 {0 0 0} 0 321 292 288 {0 -1 0} 0 322 293 287 {0 0 0} 0 323 294 289 {0 0 0} 0 324 298 295 {0 0 0} 0 325 298 296 {0 0 0} 0 326 303 298 {0 0 0} 0 327 297 296 {-1 0 0} 0 328 296 294 {0 0 0} 0 329 299 294 {0 0 0} 0 330 300 299 {0 0 0} 0 331 301 299 {0 0 0} 0 332 302 301 {0 0 0} 0 333 303 301 {0 0 0} 0 334 304 303 {0 0 0} 0 335 305 304 {-1 0 0} 0 336 309 306 {0 0 0} 0 337 309 307 {-1 0 0} 0 338 314 309 {0 0 0} 0 339 308 307 {0 0 0} 0 340 307 305 {1 0 0} 0 341 310 305 {0 0 0} 0 342 311 310 {0 0 0} 0 343 312 310 {0 0 0} 0 344 313 312 {0 0 0} 0 345 314 312 {0 0 0} 0 346 315 314 {0 0 0} 0 347 316 315 {0 0 0} 0 348 320 317 {0 0 0} 0 349 320 318 {0 0 0} 0 350 325 320 {0 0 0} 0 351 319 318 {0 0 0} 0 352 318 316 {0 0 0} 0 353 321 316 {0 0 0} 0 354 322 321 {0 0 0} 0 355 323 321 {0 0 0} 0 356 324 323 {0 0 0} 0 357 325 323 {0 0 0} 0 358 326 325 {0 0 0} 0 359 327 326 {0 0 0} 0 360 331 328 {0 0 0} 0 361 331 329 {0 0 1} 0 362 336 331 {0 0 0} 0 363 330 329 {0 0 0} 0 364 329 327 {0 0 0} 0 365 332 327 {0 0 0} 0 366 333 332 {0 0 0} 0 367 334 332 {0 0 1} 0 368 335 334 {0 0 0} 0 369 336 334 {0 0 0} 0 370 337 315 {0 0 0} 0 371 338 315 {0 0 0} 0 372 339 337 {0 0 0} 0 373 340 337 {0 0 0} 0 374 341 337 {0 0 0} 0 375 342 338 {0 0 0} 0 376 343 338 {0 0 0} 0 377 344 338 {0 0 0} 0 378 336 217 {0 0 0} 0 379 348 346 {0 0 0} 0 380 348 347 {0 -1 0} 0 381 352 348 {0 1 0} 0 382 347 345 {0 0 0} 0 383 349 345 {0 0 0} 0 384 350 349 {-1 0 0} 0 385 351 349 {0 0 0} 0 386 352 351 {0 0 0} 0 387 353 345 {-1 0 0} 0 388 354 347 {0 0 0} 0 389 355 354 {0 0 0} 0 390 355 353 {1 0 0} 0 391 356 352 {0 -1 0} 0 392 357 351 {0 0 0} 0 393 358 356 {0 1 0} 0 394 358 357 {0 0 0} 0 395 359 354 {0 -1 0} 0 396 360 353 {0 0 0} 0 397 361 357 {0 0 0} 0 398 362 356 {0 0 0} 0 399 363 358 {0 0 1} 0 400 367 364 {0 0 0} 0 401 367 365 {0 0 0} 0 402 372 367 {0 1 0} 0 403 366 365 {0 0 0} 0 404 365 363 {0 -1 0} 0 405 368 363 {0 0 0} 0 406 369 368 {0 0 0} 0 407 370 368 {0 0 0} 0 408 371 370 {0 0 0} 0 409 372 370 {0 0 0} 0 410 373 372 {0 0 0} 0 411 374 373 {0 -1 0} 0 412 378 375 {1 0 0} 0 413 378 376 {0 -1 0} 0 414 383 378 {0 0 0} 0 415 377 376 {0 0 0} 0 416 376 374 {0 1 0} 0 417 379 374 {0 0 0} 0 418 380 379 {0 0 0} 0 419 381 379 {0 0 0} 0 420 382 381 {0 0 0} 0 421 383 381 {0 0 0} 0 422 384 383 {0 0 0} 0 423 385 384 {0 0 0} 0 424 389 386 {0 0 0} 0 425 389 387 {0 0 0} 0 426 394 389 {0 0 0} 0 427 388 387 {-1 0 0} 0 428 387 385 {0 0 0} 0 429 390 385 {0 0 0} 0 430 391 390 {0 0 0} 0 431 392 390 {0 0 0} 0 432 393 392 {0 0 0} 0 433 394 392 {0 0 0} 0 434 395 394 {0 0 0} 0 435 396 395 {0 0 0} 0 436 400 397 {0 0 0} 0 437 400 398 {0 0 0} 0 438 405 400 {0 0 0} 0 439 399 398 {0 0 0} 0 440 398 396 {0 0 0} 0 441 401 396 {0 0 0} 0 442 402 401 {0 0 0} 0 443 403 401 {0 0 0} 0 444 404 403 {0 0 0} 0 445 405 403 {0 0 0} 0 446 406 384 {-1 0 0} 0 447 407 384 {-1 0 0} 0 448 408 406 {0 0 0} 0 449 409 406 {0 0 0} 0 450 410 406 {0 0 0} 0 451 411 407 {0 0 0} 0 452 412 407 {1 0 0} 0 453 413 407 {0 0 0} 0 454 405 286 {0 0 0} 0 455 414 60 {0 0 0} 0 456 415 355 {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}} } Namespace { ::thread { } } Namespace { ::tsv { } } Namespace { ::tpool { } } Namespace { ::chemistry { } } Namespace { ::chemistry::PeriodicTable { scalar ::chemistry::PeriodicTable::gProperties {symbol {atomic radius} {covalent radius} {atomic number} {atomic mass} {discovery date} {electrical conductivity} {thermal conductivity} {specific heat} electronegativity {boiling point} {melting point} density {atomic volume} {lattice spacing a} structure {c/a, alpha, b/a} {coherent scattering length} {incoherent X-section} {absorption @1.8A} name state valency {ldf spin-polarization energy} {atomic heat of formation at 0 K} {Pettifor index} {alternate radius}} scalar ::chemistry::PeriodicTable::gSymbols {X H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Rf Db Sg Bh Hs Mt Ds Rg Cn Nh Fl Mc Lv Ts Og } scalar ::chemistry::PeriodicTable::gType {{} continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous discrete {} continuous continuous continuous {} discrete discrete continuous continuous discrete continuous} scalar ::chemistry::PeriodicTable::gUnits {{} Ang Ang {} amu {} {10^6 / (cm * ohm)} {W /(cm * K)} {[J/g/K]} {} K\] K {} {} Ang {} {} {1.0E-12 cm} barn barn {} {} {} kJ/mol kJ/mol {} Ang} scalar ::chemistry::PeriodicTable::gNElements 118 scalar ::chemistry::PeriodicTable::gElementData {{X --- --- 0 0.0 ---- --- ---- --- --- --- --- --- --- --- --- --- --- --- --- Dummy --- --- --- --- 999 1.10} {H 0.79 0.32 1 1.00794 1766 --- 0.001815 14.304 2.20 20.268 14.025 0.0899 14.4 3.75 HEX --- -0.374 79.9 0.3326 Hydrogen gas 1 86.64 216.035 103 0.20} {He 0.49 0.93 2 4.002602 1895 --- 0.00152 5.193 --- 4.215 0.95 0.1787 0.0 3.57 HEX --- 0.326 0.0 0.00747 Helium gas 0 0.00 0 1 1.00} {Li 2.05 1.23 3 6.941 1817 0.108 0.847 3.6 0.98 1615 453.7 0.53 13.10 3.49 BCC --- -0.190 0.91 70.5 Lithium solid 1 23.00 157.735 12 0.90} {Be 1.40 0.90 4 9.012182 1798 0.313 2.00 1.82 1.57 2745 1560.0 1.85 5.0 2.29 HEX 1.567 0.779 0.005 0.0076 Beryllium solid 2 0.00 319.753 77 0.80} {B 1.17 0.82 5 10.811 1828 1.0e-12 0.270 1.02 2.04 4275 2300.0 2.34 4.6 8.73 TET 0.576 0.530 1.7 767.0 Boron solid 3 24.72 559.906 86 0.65} {C 0.91 0.77 6 12.011 ???? 0.00061 1.29 0.71 2.55 4470.0 4100.0 2.62 4.58 3.57 DIA --- 0.6648 0.001 0.0035 Carbon solid 4 116.26 711.194 95 0.70} {N 0.75 0.75 7 14.00674 1772 --- 0.0002598 1.04 3.04 77.35 63.14 1.251 17.3 4.039 HEX 1.051 0.936 0.49 1.90 Nitrogen gas 3 293.49 470.818 100 0.80} {O 0.65 0.73 8 15.9994 1774 --- 0.0002674 0.92 3.44 90.18 50.35 1.429 14.0 6.83 CUB --- 0.5805 0.000 0.00019 Oxygen gas 2 142.65 246.795 101 0.90} {F 0.57 0.72 9 18.9984032 1886 --- 0.000279 0.82 3.98 84.95 53.48 1.696 17.1 --- MCL --- 0.5654 0.0008 0.0096 Fluorine gas 1 38.19 77.2745 102 0.95} {Ne 0.51 0.71 10 20.1797 1898 --- 0.000493 0.904 --- 27.096 24.553 0.901 16.7 4.43 FCC --- 0.4547 0.008 0.039 Neon gas 0 0.00 0 2 1.40} {Na 2.23 1.54 11 22.989768 1807 0.139 1.41 1.23 0.93 1156 371.0 0.97 23.7 4.23 BCC --- 0.363 1.62 0.530 Sodium solid 1 19.86 107.763 11 1.10} {Mg 1.72 1.36 12 24.3050 1808 0.226 1.56 1.02 1.31 1363 922 1.74 13.97 3.21 HEX 1.624 0.5375 0.077 0.063 Magnesium solid 2 0.00 145.901 73 0.95} {Al 1.82 1.18 13 26.981539 1825 0.377 2.37 0.90 1.61 2793 933.25 2.70 10.0 4.05 FCC --- 0.3449 0.0085 0.231 Aluminum solid 3 14.66 327.621 80 0.85} {Si 1.46 1.11 14 28.0855 1823 2.52e-12 1.48 0.71 1.90 3540.0 1685 2.33 12.1 5.43 DIA --- 0.4149 0.015 0.171 Silicon solid 4 64.45 445.667 85 0.80} {P 1.23 1.06 15 30.97362 1669 1.0e-17 0.00235 0.77 2.19 550.0 317.30 1.82 17.0 7.17 CUB --- 0.513 0.006 0.172 Phosphorus solid 3 156.41 315.663 90 0.90} {S 1.09 1.02 16 32.066 ???? 0.5e-23 0.00269 0.71 2.58 717.75 388.36 2.07 15.5 10.47 ORC 2.339/1.229 0.2847 0.007 0.53 Sulfur solid 2 73.16 274.925 94 1.25} {Cl 0.97 0.99 17 35.4527 1774 --- 0.000089 0.48 3.16 239.1 172.16 3.17 22.7 6.24 ORC 1.324/0.718 0.95792 5.2 33.5 Chlorine gas 1 19.12 119.6195 99 1.35} {Ar 0.88 0.98 18 39.948 1894 --- 0.0001772 0.520 --- 87.30 83.81 1.784 28.5 5.26 FCC --- 0.1909 0.22 0.675 Argon gas 0 0.00 0 3 1.70} {K 2.77 2.03 19 39.0983 1807 0.139 1 0.75 0.82 1032 336.35 0.86 45.46 5.23 BCC --- 0.371 0.25 2.1 Potassium solid 1 14.29 89.891 10 1.50} {Ca 2.23 1.91 20 40.078 1808 0.298 2.00 0.63 1.00 1757 1112 1.55 29.9 5.58 FCC --- 0.490 0.03 0.43 Calcium solid 2 0.00 177.339 16 1.30} {Sc 2.09 1.62 21 44.955910 1879 0.0177 0.158 0.6 1 3104 1812 3.0 15.0 3.31 HEX 1.594 1.229 4.5 27.2 Scandium solid 3 15.68 376.22 19 1.05} {Ti 2.00 1.45 22 47.88 1791 0.0234 0.219 0.52 1.54 3562 1943 4.50 10.64 2.95 HEX 1.588 -0.330 2.67 6.09 Titanium solid 4 68.91 470.285 51 1.00} {V 1.92 1.34 23 50.9415 1830 0.0489 0.307 0.49 1.63 3682 2175 5.8 8.78 3.02 BCC --- -0.0382 5.187 5.08 Vanadium solid 5 166.19 514.84 54 0.98} {Cr 1.85 1.18 24 51.9961 1797 0.0774 0.937 0.45 1.66 2945 2130.0 7.19 7.23 2.88 BCC --- 0.3635 1.83 3.07 Chromium solid 3 493.88 394.86 57 0.97} {Mn 1.79 1.17 25 54.93085 1774 0.00695 0.0782 0.48 1.55 2335 1517 7.43 1.39 8.89 FCC --- -0.373 0.40 13.3 Manganese solid 2 511.24 279.8 60 0.96} {Fe 1.72 1.17 26 55.847 ???? 0.0993 0.802 0.44 1.83 3135 1809 7.86 7.1 2.87 BCC --- 0.954 0.39 2.56 Iron solid 2 341.93 411.405 61 0.95} {Co 1.67 1.16 27 58.93320 1737 0.172 1.00 0.42 1.88 3201 1768 8.90 6.7 2.51 HEX 1.622 0.250 4.8 37.18 Cobalt solid 2 199.63 423.41 64 0.94} {Ni 1.62 1.15 28 58.69 1751 0.143 0.907 0.44 1.91 3187 1726 8.90 6.59 3.52 FCC --- 1.03 5.2 4.49 Nickel solid 2 91.65 427.97 67 0.93} {Cu 1.57 1.17 29 63.546 ???? 0.596 4.01 0.38 1.90 2836 1357.6 8.96 7.1 3.61 FCC --- 0.7718 0.52 3.78 Copper solid 2 19.68 336.207 72 0.95} {Zn 1.53 1.25 30 65.39 1746 0.166 1.16 0.39 1.65 1180.0 692.73 7.14 9.2 2.66 HEX 1.856 0.5680 0.077 1.11 Zinc solid 2 0.00 129.86 76 1.00} {Ga 1.81 1.26 31 69.723 1875 0.0678 0.406 0.37 1.81 2478 302.90 5.91 11.8 4.51 ORC 1.695/1.001 0.7288 0.0 2.9 Gallium solid 3 14.36 276.02 81 0.90} {Ge 1.52 1.22 32 72.61 1886 1 0.599 0.32 2.01 3107 1210.4 5.32 13.6 5.66 DIA --- 0.81929 0.17 2.3 Germanium solid 4 59.15 369.238 84 0.85} {As 1.33 1.20 33 74.92159 ???? 0.0345 0.500 0.33 2.18 876 1081 5.72 13.1 4.13 RHL 54\"10' 0.658 0.060 4.5 Arsenic solid 3 136.99 301.93 89 1.00} {Se 1.22 1.16 34 78.96 1817 1.0e-12 0.0204 0.32 2.55 958 494 4.80 16.45 4.36 HEX 1.136 0.797 0.33 11.7 Selenium solid 2 61.67 226.421 93 1.30} {Br 1.12 1.14 35 79.904 1826 --- 0.00122 0.473 2.96 332.25 265.90 3.12 23.5 6.67 ORC 1.307/0.672 0.679 0.10 6.9 Bromine liquid 1 15.62 117.933 98 1.40} {Kr 1.03 1.12 36 83.80 1898 --- 0.0000949 0.248 --- 119.80 115.78 3.74 38.9 5.72 FCC --- 0.780 0.03 25. Krypton gas 0 0.00 0 4 1.90} {Rb 2.98 2.16 37 85.4678 1861 0.0779 0.582 0.363 0.82 961 312.64 1.53 55.9 5.59 BCC --- 0.708 0.3 0.38 Rubidium solid 1 12.78 82.192 9 1.80} {Sr 2.45 1.91 38 87.62 1790 0.0762 0.353 0.30 0.95 1650.0 1041 2.6 33.7 6.08 FCC --- 0.702 0.04 1.28 Strontium solid 2 0.00 164 15 1.60} {Y 2.27 1.62 39 88.90585 1794 0.0166 0.172 0.30 1.22 3611 1799 4.5 19.8 3.65 HEX 1.571 0.775 0.15 1.28 Yttrium solid 3 11.91 420.11 25 1.30} {Zr 2.16 1.45 40 91.224 1789 0.0236 0.227 0.27 1.33 4682 2125 6.49 14.1 3.23 HEX 1.593 0.716 0.16 0.185 Zirconium solid 4 51.13 607.71 49 1.15} {Nb 2.09 1.34 41 92.90638 1801 0.0693 0.537 0.26 1.6 5017 2740.0 8.55 10.87 3.30 BCC --- 0.7054 0.0024 1.15 Niobium solid 5 261.09 722.89 53 1.12} {Mo 2.01 1.30 42 95.94 1778 0.187 1.38 0.25 2.16 4912 2890.0 10.2 9.4 3.15 BCC --- 0.695 0.28 2.55 Molybdenum solid 6 392.14 656.393 56 1.11} {Tc 1.95 1.27 43 98.91 1937 0.067 0.506 0.21 1.9 4538 2473 11.5 8.5 2.74 HEX 1.604 0.68 0.0 20.0 Technetium solid ? 359.05 678 59 1.10} {Ru 1.89 1.25 44 101.07 1844 0.137 1.17 0.238 2.2 4423 2523 12.2 8.3 2.70 HEX 1.584 0.721 0.07 2.56 Ruthenium solid 3 166.40 641.37 62 1.09} {Rh 1.83 1.25 45 102.90550 1803 0.211 1.50 0.242 2.28 3970.0 2236 12.4 8.3 3.90 FCC --- 0.588 0.0 145.0 Rhodium solid 3 88.99 555.71 65 1.08} {Pd 1.79 1.28 46 106.42 1803 0.0950 0.718 0.24 2.20 3237 1825 12.0 8.9 3.89 FCC --- 0.591 0.093 6.9 Palladium solid 2 0.00 377.24 69 1.07} {Ag 1.75 1.34 47 107.8682 ???? 0.630 4.29 0.235 1.93 2436 1234 10.5 10.3 4.09 FCC --- 0.5922 0.58 63.3 Silver solid 1 16.11 284.45 71 1.10} {Cd 1.71 1.48 48 112.411 1817 0.138 0.968 0.23 1.69 1040.0 594.18 8.65 13.1 2.98 HEX 1.886 0.51 2.4 2520.0 Cadmium solid 2 0.00 111.85 75 1.20} {In 2.00 1.44 49 114.82 1863 0.116 0.816 0.23 1.78 2346 429.76 7.31 15.7 4.59 TET 1.076 0.4065 0.54 193.8 Indium solid 3 12.46 243.7 79 1.05} {Sn 1.72 1.41 50 118.710 ???? 0.0917 0.666 0.227 1.96 2876 505.06 7.30 16.3 5.82 TET 0.546 0.6228 0.022 0.626 Tin solid 4 49.86 301.308 83 1.00} {Sb 1.53 1.40 51 121.75 ???? 0.0288 0.243 0.21 2.05 1860.0 904 6.68 18.23 4.51 RHL 58\"6' 0.5641 0.3 5.1 Antimony solid 3 113.05 262.7 88 1.30} {Te 1.42 1.36 52 127.60 1782 2.0e-6 0.0235 0.20 2.1 1261 722.65 6.24 20.5 4.45 HEX 1.33 0.543 0.02 4.7 Tellurium solid 2 50.05 196.62 92 1.70} {I 1.32 1.33 53 126.90447 1804 8.0e-16 0.00449 0.214 2.66 458.4 386.7 4.92 25.74 7.27 ORC 1.347/0.659 0.528 0.0 6.2 Iodine solid 1 12.51 113.759 97 1.80} {Xe 1.24 1.31 54 131.29 1898 --- 0.0000569 0.158 --- 165.03 161.36 5.89 37.3 6.20 FCC --- 0.485 0.0 23.9 Xenon gas 0 0.00 0 5 2.10} {Cs 3.34 2.35 55 132.90543 1860 0.0489 0.359 0.24 0.79 944 301.55 1.87 71.07 6.05 BCC --- 0.542 0.21 29.0 Cesium solid 1 10.91 78.014 8 1.80} {Ba 2.78 1.98 56 137.327 1808 0.030 0.184 0.204 0.89 2171 1002 3.5 39.24 5.02 BCC --- 0.525 0.01 1.2 Barium solid 2 0.00 181.7 14 1.60} {La 2.74 1.69 57 138.9055 1839 0.0126 0.135 0.19 1.10 3730.0 1193 6.7 20.73 3.75 HEX 1.619 0.824 1.13 8.97 Lanthanum solid 3 10.68 431.36 33 1.30} {Ce 2.70 1.65 58 140.115 1803 0.0115 0.114 0.19 1.12 3699 1071 6.78 20.67 5.16 FCC --- 0.484 0.0 0.63 Cerium solid 3 33.37 424.33 32 1.20} {Pr 2.67 1.65 59 140.90765 1885 0.0148 0.125 0.19 1.13 3785 1204 6.77 20.8 3.67 HEX 1.614 0.445 0.016 11.5 Praseodymium solid 3 134.97 357.08 31 1.19} {Nd 2.64 1.64 60 144.24 1925 0.0157 0.165 0.19 1.14 3341 1289 7.00 20.6 3.66 HEX 1.614 0.769 11. 50.5 Neodymium solid 3 248.46 328.93 30 1.18} {Pm 2.62 1.63 61 146.9151 1945 --- 0.179 0.18 1.13 3785 1204 6.475 22.39 --- --- --- 1.26 1.3 168.4 Promethium solid 3 399.56 --- 29 1.17} {Sm 2.59 1.62 62 150.36 1879 0.00956 0.133 0.20 1.17 2064 1345 7.54 19.95 9.00 RHL 23\"13' 0.42 50. 5670. Samarium solid 3 589.70 206.43 28 1.16} {Eu 2.56 1.85 63 151.965 1901 0.0112 0.139 0.18 1.2 1870.0 1090.0 5.26 28.9 4.61 BCC --- 0.668 2.2 4600. Europium solid 3 820.13 176.8 18 1.15} {Gd 2.54 1.61 64 157.25 1880 0.00736 0.106 0.23 1.20 3539 1585 7.89 19.9 3.64 HEX 1.588 0.95 158.0 48890. Gadolinium solid 3 949.67 398.47 27 1.14} {Tb 2.51 1.59 65 158.92534 1843 0.00889 0.111 0.18 1.2 3496 1630.0 8.27 19.2 3.60 HEX 1.581 0.738 0.004 23.4 Terbium solid 3 436.00 390.91 26 1.13} {Dy 2.49 1.59 66 162.50 1886 0.0108 0.107 0.17 1.22 2835 1682 8.54 19.0 3.59 HEX 1.573 1.69 54.5 940. Dysprosium solid 3 283.86 291.8 24 1.12} {Ho 2.47 1.58 67 164.93032 1878 0.0124 0.162 0.16 1.23 2968 1743 8.80 18.7 3.58 HEX 1.570 0.808 0.36 64.7 Holmium solid 3 162.17 302.8 23 1.11} {Er 2.45 1.57 68 167.26 1843 0.0117 0.143 0.17 1.24 3136 1795 9.05 18.4 3.56 HEX 1.570 0.803 1.2 159.2 Erbium solid 3 73.11 318.18 22 1.10} {Tm 2.42 1.56 69 168.93421 1879 0.0150 0.168 0.16 1.25 2220.0 1818 9.33 18.1 3.54 HEX 1.570 0.705 0.41 105. Thulium solid 3 18.52 233.19 21 1.09} {Yb 2.40 1.74 70 173.04 1878 0.0351 0.349 0.15 1.1 1467 1097 6.98 24.79 5.49 FCC --- 1.24 3.0 35.1 Ytterbium solid 3 0.00 152.51 17 1.08} {Lu 2.25 1.56 71 174.967 1907 0.0185 0.164 0.15 1.27 3668 1936 9.84 17.78 3.51 HEX 1.585 0.73 0.1 76.4 Lutetium solid 3 11.53 428.18 20 1.07} {Hf 2.16 1.44 72 178.49 1923 0.0312 0.230 0.14 1.3 4876 2500.0 13.1 13.6 3.20 HEX 1.582 0.777 2.6 104.1 Hafnium solid 4 48.55 618.65 50 1.15} {Ta 2.09 1.34 73 180.9479 1802 0.0761 0.575 0.14 1.5 5731 3287 16.6 10.90 3.31 BCC --- 0.691 0.02 20.6 Tantalum solid 5 112.72 781.44 52 1.12} {W 2.02 1.30 74 183.85 1783 0.189 1.74 0.13 2.36 5828 3680.0 19.3 9.53 3.16 BCC --- 0.477 2.00 18.4 Tungsten solid 6 204.93 847.76 55 1.11} {Re 1.97 1.28 75 186.207 1925 0.0542 0.479 0.13 1.9 5869 3453 21.0 8.85 2.76 HEX 1.615 0.92 0.9 90.7 Rhenium solid 5 325.85 769.22 58 1.10} {Os 1.92 1.26 76 190.2 1804 0.109 0.876 0.13 2.2 5285 3300.0 22.4 8.49 2.74 HEX 1.579 1.10 0.4 16.0 Osmium solid 4 210.26 791 63 1.09} {Ir 1.87 1.27 77 192.22 1804 0.197 1.47 0.130 2.20 4701 2716 22.5 8.54 3.84 FCC --- 1.06 0.2 425.3 Iridium solid 4 119.17 664.07 66 1.08} {Pt 1.83 1.30 78 195.08 1735 0.0966 0.716 0.13 2.28 4100.0 2045 21.4 9.10 3.92 FCC --- 0.963 0.13 10.3 Platinum solid 4 36.06 564.16 68 1.07} {Au 1.79 1.34 79 196.96654 ???? 0.452 3.17 0.128 2.54 3130.0 1337.58 19.3 10.2 4.08 FCC --- 0.763 0.36 98.65 Gold solid 3 14.78 365.81 70 1.10} {Hg 1.76 1.49 80 200.59 ???? 0.0104 0.0834 0.139 2.00 630.0 234.28 13.53 14.82 2.99 RHL 70\"45' 1.266 6.7 372.3 Mercury liquid 2 0.00 64.525 74 1.20} {Tl 2.08 1.48 81 204.3833 1861 0.0617 0.461 0.13 2.04 1746 577 11.85 17.2 3.46 HEX 1.599 0.8785 0.14 3.43 Thallium solid 3 11.75 182.83 78 1.20} {Pb 1.81 1.47 82 207.2 ???? 0.0481 0.353 0.13 2.33 2023 600.6 11.4 18.17 4.95 FCC --- 0.94003 0.003 0.171 Lead solid 4 46.28 195.873 82 1.10} {Bi 1.63 1.46 83 208.98037 ???? 0.00867 0.0787 0.12 2.02 1837 544.52 9.8 21.3 4.75 RHL 58\"14' 0.85256 0.0072 0.0338 Bismuth solid 3 103.69 207.23 87 1.30} {Po 1.53 1.46 84 209.98 1898 0.0219 0.20 0.12 2.0 1235 527 9.4 22.23 3.35 SC --- --- --- --- Polonium solid 2 45.46 --- 91 1.90} {At 1.43 1.45 85 209.9871 1940 --- 0.017 --- 2.2 610.0 575 --- --- --- --- --- --- --- --- Astatine solid 1 11.27 --- 96 2.00} {Rn 1.34 1.43 86 (222) 1898 --- 0.0000364 0.09 --- 211 202 9.91 50.5 --- --- --- --- --- --- Radon gas 0 0.00 0 6 2.20} {Fr 3.50 2.50 87 223.0197 1939 0.03 0.15 --- 0.7 950.0 300.0 --- --- --- --- --- 0.8495 0.0072 0.036 Francium solid 1 10.15 --- 7 2.00} {Ra 3.00 2.40 88 226.025 1898 --- 0.186 0.12 0.9 1809 973 5 45.20 --- --- --- 1.0 0.0 12.8 Radium solid 2 0.00 159 13 1.50} {Ac 3.20 2.20 89 227.028 1899 --- 0.12 --- 1.1 3473 1323 10.07 22.54 5.31 FCC --- --- --- --- Actinium solid 3 9.74 406 48 1.30} {Th 3.16 1.65 90 232.0381 1828 0.0653 0.540 0.12 1.3 5061 2028 11.7 19.9 5.08 FCC --- 0.984 0.0 7.37 Thorium solid 3 39.72 602 47 1.20} {Pa 3.14 1.535 91 231.03588 1917 0.0529 0.47 0.12 1.5 --- --- 15.4 15.0 3.92 TET 0.825 0.91 0.0 200.6 Protactinium solid 3 75.76 607 46 1.10} {U 3.11 1.42 92 238.0289 1789 0.0380 0.276 0.12 1.38 4407 1405 18.90 12.59 2.85 ORC 2.056/1.736 0.8417 0.004 7.57 Uranium solid 3 148.67 533 45 1.10} {Np 3.08 1.42 93 237.048 1940 0.00822 0.063 0.12 1.36 --- 910.0 20.4 11.62 4.72 ORC 1.411/1.035 1.055 0.0 175.9 Neptunium solid 3 {} --- 44 1.10} {Pu 3.05 1.42 94 244.0642 1940 0.00666 0.0674 0.13 1.28 3503 913 19.8 12.32 --- MCL --- 1.41 0.0 558. Plutonium solid 3 {} --- 43 1.10} {Am 3.02 --- 95 243.061375 1945 0.022 0.1 0.11 1.3 2880.0 1268 13.6 17.86 --- --- --- 0.83 0.0 75.3 Americium solid 3 {} --- 42 1.10} {Cm 2.99 --- 96 247.0703 1944 --- 0.1 --- 1.3 --- 1340.0 13.511 18.28 --- --- --- 0.7 0.0 0.0 Curium solid 3 {} --- 41 1.10} {Bk 2.97 --- 97 (247) 1949 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Berkelium solid 3 {} --- 40 1.10} {Cf 2.95 --- 98 (251) 1950 --- 0.1 --- 1.3 --- 900.0 --- --- --- --- --- --- --- --- Californium solid 3 {} --- 39 1.10} {Es 2.92 --- 99 (252) 1952 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Einsteinium solid 3 {} --- 38 1.10} {Fm 2.90 --- 100 257.0951 1953 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Fermium solid 3 {} --- 37 1.10} {Md 2.87 --- 101 (258) 1955 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Mendelevium solid 3 {} --- 36 1.10} {No 2.85 --- 102 (259) 1957 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Nobelium solid 3 {} --- 35 1.10} {Lr 2.82 --- 103 (266) 1961 --- 0.1 --- --- --- --- --- --- --- --- --- --- --- --- Lawrencium solid 3 {} --- 34 1.10} {Rf --- --- 104 261.1087 1964 --- 0.23 --- --- --- --- --- --- --- --- --- --- --- --- Rutherfordium solid ? {} --- 104 1.10} {Db --- --- 105 262.1138 1970 --- 0.58 --- --- --- --- --- --- --- --- --- --- --- --- Dubnium solid ? {} --- 105 1.10} {Sg --- --- 106 263.1182 1974 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Seaborgium solid ? {} --- 106 1.10} {Bh --- --- 107 262.1229 1976 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Bohrium solid ? {} --- 107 1.10} {Hs --- --- 108 (270) 1984 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Hassium solid ? {} --- 108 1.10} {Mt --- --- 109 (268) 1982 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Meitnerium solid ? {} --- 109 1.10} {Ds --- --- 110 (281) 1994 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Darmstadtium solid ? {} --- {} 1.10} {Rg --- --- 111 (280) 1994 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Roentgenium solid ? {} {} {} {}} {Cn --- --- 112 (277) 1996 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Copernicium solid ? {} {} {} {}} {Nh --- --- 113 (287) 2003 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Nihonium solid ? {} {} {} {}} {Fl --- --- 114 (289) 1999 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Flerovium solid ? {} {} {} {}} {Mc --- --- 115 (289) 2004 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Moscovium solid ? {} {} {} {}} {Lv --- --- 116 (293) 2000 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Livermorium solid ? {} {} {} {}} {Ts --- --- 117 (294) 2010 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Tennessine solid ? {} {} {} {}} {Og --- --- 118 (294) 2006 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Oganesson solid ? {} {} {} {}}} } } }