job.id 1021 job.name Structure_opt_BPADABAPP_6 job.description { } job.status pending job.submitted {2025-07-25 19:21:42} job.started {0000-00-00 00:00:00} job.finished {0000-00-00 00:00:00} job.queue 19 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 4 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user} data.script {# # 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 $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-stage-start-e11c46b4-18c2-4c83-8e15-bef98759ff0b {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-e11c46b4-18c2-4c83-8e15-bef98759ff0b Options {-description {Replace this with a description of this flowchart!} -summary {A one-line summary of this flowchart!} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-vasp6api-stage-348893b6-6a3e-477e-b8e1-cac3851eef11 MD::VASP6api::Batch ::MD::VASP6api::Stage { Base { Class ::MD::VASP6api::Stage Version 1.2 Id md-vasp6api-stage-348893b6-6a3e-477e-b8e1-cac3851eef11 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 {0.343 0.343 0.343} 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 {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-PBE PAW {8 O 9 F 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 Structure_opt_BPADABAPP_6 tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.6181042473211742 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} 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 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 } } } Connections { md-stage-start-e11c46b4-18c2-4c83-8e15-bef98759ff0b,md-vasp6api-stage-348893b6-6a3e-477e-b8e1-cac3851eef11 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(BPADA_6FPDA_unit)) @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 {0.913829208339 0.153916345205 0.307107111927} BPADA_6FPDA_unit_1::C1 1 -1 1 {} H 0.0 {0.844567729069 0.316227172988 0.364319515715} BPADA_6FPDA_unit_1::H1 2 -1 6 {} C 0.0 {0.889064287422 0.207774105707 0.353035263068} BPADA_6FPDA_unit_1::C2 3 -1 6 {} C 0.0 {0.86765253093 0.275257404668 0.327678473691} BPADA_6FPDA_unit_1::C3 4 -1 6 {} C 0.0 {0.922583545008 0.164615431805 0.234551759708} BPADA_6FPDA_unit_1::C4 5 -1 1 {} H 0.0 {0.941548860856 0.120689461494 0.199095637116} BPADA_6FPDA_unit_1::H2 6 -1 6 {} C 0.0 {0.906608264688 0.23359212218 0.206316172643} BPADA_6FPDA_unit_1::C5 7 -1 6 {} C 0.0 {0.876370336239 0.289234843806 0.252345495522} BPADA_6FPDA_unit_1::C6 8 -1 1 {} H 0.0 {0.86018320154 0.341710319398 0.229320874966} BPADA_6FPDA_unit_1::H3 9 -1 6 {} C 0.0 {0.888854514962 0.17955106418 0.431954622093} BPADA_6FPDA_unit_1::C7 10 -1 6 {} C 0.0 {0.929530072358 0.0842159823429 0.350089724477} BPADA_6FPDA_unit_1::C8 11 -1 8 {} O 0.0 {0.868385546665 0.222281405214 0.498596099456} BPADA_6FPDA_unit_1::O1 12 -1 8 {} O 0.0 {0.955657853522 0.0132927554553 0.318675011373} BPADA_6FPDA_unit_1::O2 13 -1 8 {} O 0.0 {0.921422440755 0.24807661399 0.129313392663} BPADA_6FPDA_unit_1::O3 14 -1 6 {} C 0.0 {0.00245384898274 0.246840220027 0.119929798552} BPADA_6FPDA_unit_1::C9 15 -1 1 {} H 0.0 {0.159336438297 0.182639211293 0.201596635139} BPADA_6FPDA_unit_1::H4 16 -1 6 {} C 0.0 {0.0476578068565 0.211929262893 0.172510179795} BPADA_6FPDA_unit_1::C10 17 -1 1 {} H 0.0 {0.023363222563 0.186663707258 0.220835261659} BPADA_6FPDA_unit_1::H5 18 -1 6 {} C 0.0 {0.124283777109 0.210339200751 0.162259126906} BPADA_6FPDA_unit_1::C11 19 -1 6 {} C 0.0 {0.0332093079103 0.280543114476 0.0601229101186} BPADA_6FPDA_unit_1::C12 20 -1 1 {} H 0.0 {0.998178585699 0.30618864955 0.0194329263558} BPADA_6FPDA_unit_1::H6 21 -1 6 {} C 0.0 {0.108779263188 0.281279836746 0.0513131237228} BPADA_6FPDA_unit_1::C13 22 -1 1 {} H 0.0 {0.13255264784 0.310805531284 0.00640305604572} BPADA_6FPDA_unit_1::H7 23 -1 6 {} C 0.0 {0.154432820899 0.244829429297 0.100511591762} BPADA_6FPDA_unit_1::C14 24 -1 6 {} C 0.0 {0.2369194378 0.244846448633 0.0844658826851} BPADA_6FPDA_unit_1::C15 25 -1 6 {} C 0.0 {0.264275135676 0.167502048414 0.0649828181764} BPADA_6FPDA_unit_1::C16 26 -1 1 {} H 0.0 {0.377105528954 0.0293608792751 0.121873610189} BPADA_6FPDA_unit_1::H8 27 -1 6 {} C 0.0 {0.311051011279 0.128193658591 0.111315485335} BPADA_6FPDA_unit_1::C17 28 -1 1 {} H 0.0 {0.326147531255 0.150254659188 0.164592026376} BPADA_6FPDA_unit_1::H9 29 -1 6 {} C 0.0 {0.338260908972 0.0595741576433 0.0882020957176} BPADA_6FPDA_unit_1::C18 30 -1 6 {} C 0.0 {0.243074480278 0.137586153039 0.998445592861} BPADA_6FPDA_unit_1::C19 31 -1 1 {} H 0.0 {0.207200405177 0.168363732092 0.962659863196} BPADA_6FPDA_unit_1::H10 32 -1 6 {} C 0.0 {0.267865104347 0.0689571518248 0.977294117138} BPADA_6FPDA_unit_1::C20 33 -1 1 {} H 0.0 {0.249244312441 0.0453328720679 0.926188524277} BPADA_6FPDA_unit_1::H11 34 -1 6 {} C 0.0 {0.316159088299 0.0305011286145 0.0215646866396} BPADA_6FPDA_unit_1::C21 35 -1 8 {} O 0.0 {0.344916384898 0.958136003597 0.997577758644} BPADA_6FPDA_unit_1::O4 36 -1 6 {} C 0.0 {0.284294564111 0.903320436431 0.992307054538} BPADA_6FPDA_unit_1::C22 37 -1 1 {} H 0.0 {0.235750025805 0.733004519604 0.0581493824218} BPADA_6FPDA_unit_1::H12 38 -1 6 {} C 0.0 {0.287933557649 0.837608102621 0.034822777739} BPADA_6FPDA_unit_1::C23 39 -1 1 {} H 0.0 {0.332121295665 0.829866509059 0.0740977413342} BPADA_6FPDA_unit_1::H13 40 -1 6 {} C 0.0 {0.234173449475 0.782853945249 0.0257747309744} BPADA_6FPDA_unit_1::C24 41 -1 6 {} C 0.0 {0.224451775794 0.914778631822 0.943735313886} BPADA_6FPDA_unit_1::C25 42 -1 1 {} H 0.0 {0.218652773162 0.965835649354 0.913610788475} BPADA_6FPDA_unit_1::H14 43 -1 6 {} C 0.0 {0.173646363273 0.8588005813 0.936355025973} BPADA_6FPDA_unit_1::C26 44 -1 6 {} C 0.0 {0.179409240045 0.794639796867 0.974978185189} BPADA_6FPDA_unit_1::C27 45 -1 6 {} C 0.0 {0.279428153323 0.277976418951 0.14934761709} BPADA_6FPDA_unit_1::C28 46 -1 6 {} C 0.0 {0.24619283504 0.291772669109 0.0162211827215} BPADA_6FPDA_unit_1::C29 47 -1 6 {} C 0.0 {0.104836711024 0.856018723205 0.886362427583} BPADA_6FPDA_unit_1::C30 48 -1 6 {} C 0.0 {0.116528223389 0.742179245488 0.953252760651} BPADA_6FPDA_unit_1::C31 49 -1 7 {} N 0.0 {0.0687643864996 0.782112708759 0.898517451391} BPADA_6FPDA_unit_1::N2 50 -1 1 {} H 0.0 {0.258864872139 0.332656403334 0.160797166011} BPADA_6FPDA_unit_1::H15 51 -1 1 {} H 0.0 {0.337354364033 0.281106892406 0.135515515695} BPADA_6FPDA_unit_1::H16 52 -1 1 {} H 0.0 {0.272352815999 0.243652361427 0.197437073225} BPADA_6FPDA_unit_1::H17 53 -1 1 {} H 0.0 {0.219217918708 0.264741277783 0.971106401637} BPADA_6FPDA_unit_1::H18 54 -1 1 {} H 0.0 {0.304106810707 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BPADA_6FPDA_unit_2::H7 111 -1 6 {} C 0.0 {0.680387692093 0.0803778649916 0.146282230229} BPADA_6FPDA_unit_2::C14 112 -1 6 {} C 0.0 {0.613776024371 0.129823097546 0.139267563045} BPADA_6FPDA_unit_2::C15 113 -1 6 {} C 0.0 {0.625899678769 0.201021169332 0.186221762318} BPADA_6FPDA_unit_2::C16 114 -1 1 {} H 0.0 {0.592988789069 0.263960171101 0.357088243474} BPADA_6FPDA_unit_2::H8 115 -1 6 {} C 0.0 {0.601270003642 0.202699457149 0.258767055508} BPADA_6FPDA_unit_2::C17 116 -1 1 {} H 0.0 {0.571614508545 0.156523327099 0.281007580164} BPADA_6FPDA_unit_2::H9 117 -1 6 {} C 0.0 {0.614378571452 0.262555950242 0.302194775395} BPADA_6FPDA_unit_2::C18 118 -1 6 {} C 0.0 {0.662649026493 0.261955762167 0.157420538452} BPADA_6FPDA_unit_2::C19 119 -1 1 {} H 0.0 {0.680654107796 0.262352962124 0.100579118576} BPADA_6FPDA_unit_2::H10 120 -1 6 {} C 0.0 {0.676269751148 0.322526463026 0.202696379481} BPADA_6FPDA_unit_2::C20 121 -1 1 {} H 0.0 {0.703829386914 0.370553166129 0.181031544407} BPADA_6FPDA_unit_2::H11 122 -1 6 {} C 0.0 {0.653870277928 0.321024781193 0.275855502905} BPADA_6FPDA_unit_2::C21 123 -1 8 {} O 0.0 {0.671276091832 0.38289878343 0.32579564393} BPADA_6FPDA_unit_2::O4 124 -1 6 {} C 0.0 {0.605496874592 0.429261240739 0.33363766985} BPADA_6FPDA_unit_2::C22 125 -1 1 {} H 0.0 {0.419284396174 0.418517817761 0.366036517075} BPADA_6FPDA_unit_2::H12 126 -1 6 {} C 0.0 {0.535549082908 0.396725183137 0.349974764481} BPADA_6FPDA_unit_2::C23 127 -1 1 {} H 0.0 {0.531123657888 0.338104380219 0.359776825945} BPADA_6FPDA_unit_2::H13 128 -1 6 {} C 0.0 {0.472797293045 0.441307029262 0.353001155275} BPADA_6FPDA_unit_2::C24 129 -1 6 {} C 0.0 {0.611130774712 0.505212854378 0.323342651238} BPADA_6FPDA_unit_2::C25 130 -1 1 {} H 0.0 {0.663883715178 0.531175595349 0.313111458052} BPADA_6FPDA_unit_2::H14 131 -1 6 {} C 0.0 {0.548802307739 0.545294153743 0.326390509414} BPADA_6FPDA_unit_2::C26 132 -1 6 {} C 0.0 {0.481562422679 0.514470856875 0.339136115733} BPADA_6FPDA_unit_2::C27 133 -1 6 {} C 0.0 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0.563033188662 0.346112349618} BPADA_6FPDA_unit_2::O5 145 -1 8 {} O 0.0 {0.601080725684 0.680940467355 0.302515708887} BPADA_6FPDA_unit_2::O6 146 -1 6 {} C 0.0 {0.425583432571 0.715955491086 0.300353879137} BPADA_6FPDA_unit_2::C32 147 -1 1 {} H 0.0 {0.468558397225 0.893203988611 0.261635156651} BPADA_6FPDA_unit_2::H21 148 -1 6 {} C 0.0 {0.468756039445 0.778173042823 0.288621119197} BPADA_6FPDA_unit_2::C33 149 -1 1 {} H 0.0 {0.528370229246 0.774741055268 0.293184236949} BPADA_6FPDA_unit_2::H22 150 -1 6 {} C 0.0 {0.435288294748 0.844597237811 0.271254261611} BPADA_6FPDA_unit_2::C34 151 -1 6 {} C 0.0 {0.349655998225 0.720583472915 0.297792975287} BPADA_6FPDA_unit_2::C35 152 -1 1 {} H 0.0 {0.316549916984 0.672402906043 0.309063264852} BPADA_6FPDA_unit_2::H23 153 -1 6 {} C 0.0 {0.316087597584 0.786309450927 0.280701905609} BPADA_6FPDA_unit_2::C36 154 -1 1 {} H 0.0 {0.256666319153 0.789482175119 0.278454044884} BPADA_6FPDA_unit_2::H24 155 -1 6 {} C 0.0 {0.358351778871 0.848324590373 0.266267732044} BPADA_6FPDA_unit_2::C37 156 -1 6 {} C 0.0 {0.320239372652 0.920338220544 0.245767200575} BPADA_6FPDA_unit_2::C38 157 -1 6 {} C 0.0 {0.301031228146 0.96019367277 0.31362948781} BPADA_6FPDA_unit_2::C39 158 -1 1 {} H 0.0 {0.205369381476 0.10742317298 0.372499097678} BPADA_6FPDA_unit_2::H25 159 -1 6 {} C 0.0 {0.253607672947 0.0195721531113 0.311118116552} BPADA_6FPDA_unit_2::C40 160 -1 1 {} H 0.0 {0.226432948616 0.0341832151047 0.260038942182} BPADA_6FPDA_unit_2::H26 161 -1 6 {} C 0.0 {0.241066946685 0.059804998074 0.37393008713} BPADA_6FPDA_unit_2::C41 162 -1 6 {} C 0.0 {0.333392076672 0.939111928261 0.378239707191} BPADA_6FPDA_unit_2::C42 163 -1 1 {} H 0.0 {0.368692682261 0.891196738254 0.379560931363} BPADA_6FPDA_unit_2::H27 164 -1 6 {} C 0.0 {0.32105129603 0.978273620845 0.440610324637} BPADA_6FPDA_unit_2::C43 165 -1 1 {} H 0.0 {0.347300428966 0.96194393848 0.49151297849} BPADA_6FPDA_unit_2::H28 166 -1 6 {} C 0.0 {0.274872745772 0.0388788400371 0.438915286387} BPADA_6FPDA_unit_2::C44 167 -1 6 {} C 0.0 {0.371615518611 0.968025768106 0.203388741952} BPADA_6FPDA_unit_2::C45 168 -1 6 {} C 0.0 {0.25213509199 0.904082699656 0.200201752026} BPADA_6FPDA_unit_2::C46 169 -1 9 {} F 0.0 {0.215902206855 0.973837589514 0.178710534441} BPADA_6FPDA_unit_2::F1 170 -1 9 {} F 0.0 {0.27454878663 0.863731568021 0.133782815526} BPADA_6FPDA_unit_2::F2 171 -1 9 {} F 0.0 {0.200559733142 0.85827400137 0.24346902135} BPADA_6FPDA_unit_2::F3 172 -1 9 {} F 0.0 {0.396092336945 0.929673876615 0.136206782976} BPADA_6FPDA_unit_2::F4 173 -1 9 {} F 0.0 {0.33308531952 0.0372304583746 0.183956717879} BPADA_6FPDA_unit_2::F5 174 -1 9 {} F 0.0 {0.435246404901 0.984213530404 0.250377530707} BPADA_6FPDA_unit_2::F6 175 -1 7 {} N 0.0 {0.787645875654 0.761995755117 0.461074024656} BPADA_6FPDA_unit_2::N3 176 -1 6 {} C 0.0 {0.262600807384 0.115716307204 0.635090228947} BPADA_6FPDA_unit_3::C1 177 -1 1 {} H 0.0 {0.14064287914 0.253185286713 0.611318418542} BPADA_6FPDA_unit_3::H1 178 -1 6 {} 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335 -1 6 {} C 0.0 {0.812124528734 0.0323809688922 0.464663214657} BPADA_6FPDA_unit_4::C40 336 -1 1 {} H 0.0 {0.80025928891 0.0334616155095 0.522926601814} BPADA_6FPDA_unit_4::H26 337 -1 6 {} C 0.0 {0.865668196142 0.985586263919 0.437916334795} BPADA_6FPDA_unit_4::C41 338 -1 6 {} C 0.0 {0.79063849206 0.078499088626 0.342063829128} BPADA_6FPDA_unit_4::C42 339 -1 1 {} H 0.0 {0.761803599304 0.115198001818 0.304812526444} BPADA_6FPDA_unit_4::H27 340 -1 6 {} C 0.0 {0.844854590432 0.0314973408064 0.315392853646} BPADA_6FPDA_unit_4::C43 341 -1 1 {} H 0.0 {0.859100410656 0.0321065530986 0.25740767303} BPADA_6FPDA_unit_4::H28 342 -1 6 {} C 0.0 {0.880996897848 0.983612686773 0.363770171439} BPADA_6FPDA_unit_4::C44 343 -1 6 {} C 0.0 {0.647132152872 0.0807647927352 0.477308928184} BPADA_6FPDA_unit_4::C45 344 -1 6 {} C 0.0 {0.687594779376 0.182810512551 0.388332834972} BPADA_6FPDA_unit_4::C46 345 -1 9 {} F 0.0 {0.751276477668 0.228119687432 0.365076108041} BPADA_6FPDA_unit_4::F1 346 -1 9 {} F 0.0 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0.754650319464 0.399684451881} BPADA_6FPDA_unit_5::H2 358 -1 6 {} C 0.0 {0.110018136214 0.738978309099 0.28481770172} BPADA_6FPDA_unit_5::C5 359 -1 6 {} C 0.0 {0.100709116891 0.766526630283 0.211739557047} BPADA_6FPDA_unit_5::C6 360 -1 1 {} H 0.0 {0.13180433876 0.74292220897 0.166664820497} BPADA_6FPDA_unit_5::H3 361 -1 6 {} C 0.0 {0.959924165408 0.91793971639 0.257608628526} BPADA_6FPDA_unit_5::C7 362 -1 6 {} C 0.0 {0.979167046263 0.875069087912 0.380969572843} BPADA_6FPDA_unit_5::C8 363 -1 8 {} O 0.0 {0.933789312942 0.959919173356 0.192302370124} BPADA_6FPDA_unit_5::O1 364 -1 8 {} O 0.0 {0.976007173904 0.866623114988 0.462537142419} BPADA_6FPDA_unit_5::O2 365 -1 8 {} O 0.0 {0.158867739903 0.674778313965 0.298465911384} BPADA_6FPDA_unit_5::O3 366 -1 6 {} C 0.0 {0.127568868999 0.610285267501 0.259280053434} BPADA_6FPDA_unit_5::C9 367 -1 1 {} H 0.0 {0.0514304197977 0.443486392534 0.292204825215} BPADA_6FPDA_unit_5::H4 368 -1 6 {} C 0.0 {0.103906228933 0.549104002088 0.298474934169} BPADA_6FPDA_unit_5::C10 369 -1 1 {} H 0.0 {0.111819031897 0.546557475901 0.35742597693} BPADA_6FPDA_unit_5::H5 370 -1 6 {} C 0.0 {0.0702734750147 0.491114476554 0.261790887829} BPADA_6FPDA_unit_5::C11 371 -1 6 {} C 0.0 {0.12055585251 0.612085792829 0.183399003938} BPADA_6FPDA_unit_5::C12 372 -1 1 {} H 0.0 {0.141150127522 0.658719673872 0.152827164889} BPADA_6FPDA_unit_5::H6 373 -1 6 {} C 0.0 {0.0873733786346 0.554209877995 0.14667883068} BPADA_6FPDA_unit_5::C13 374 -1 1 {} H 0.0 {0.0822247480328 0.555675560647 0.0874689286604} BPADA_6FPDA_unit_5::H7 375 -1 6 {} C 0.0 {0.0609296716535 0.494313370249 0.185897312805} BPADA_6FPDA_unit_5::C14 376 -1 6 {} C 0.0 {0.0221039764606 0.431748337577 0.145661393173} BPADA_6FPDA_unit_5::C15 377 -1 6 {} C 0.0 {0.941315890491 0.450979790611 0.135028187363} BPADA_6FPDA_unit_5::C16 378 -1 1 {} H 0.0 {0.783027281018 0.46539848659 0.230631819831} BPADA_6FPDA_unit_5::H8 379 -1 6 {} C 0.0 {0.893718364845 0.450150940437 0.194512796857} BPADA_6FPDA_unit_5::C17 380 -1 1 {} H 0.0 {0.913942675223 0.436181973042 0.248739507426} BPADA_6FPDA_unit_5::H9 381 -1 6 {} C 0.0 {0.820232530904 0.467266605913 0.184579889184} BPADA_6FPDA_unit_5::C18 382 -1 6 {} C 0.0 {0.915379651728 0.469259944868 0.0655145800355} BPADA_6FPDA_unit_5::C19 383 -1 1 {} H 0.0 {0.952427419079 0.469152692958 0.0189136146707} BPADA_6FPDA_unit_5::H10 384 -1 6 {} C 0.0 {0.84204337244 0.487352479136 0.0557453901426} BPADA_6FPDA_unit_5::C20 385 -1 1 {} H 0.0 {0.822022412391 0.502252529642 0.00183546670568} BPADA_6FPDA_unit_5::H11 386 -1 6 {} C 0.0 {0.794428773626 0.486442963544 0.115235397691} BPADA_6FPDA_unit_5::C21 387 -1 8 {} O 0.0 {0.71561101804 0.50584545728 0.104720112687} BPADA_6FPDA_unit_5::O4 388 -1 6 {} C 0.0 {0.69788175675 0.572445095755 0.148906760887} BPADA_6FPDA_unit_5::C22 389 -1 1 {} H 0.0 {0.732448341843 0.651340337058 0.316778701438} BPADA_6FPDA_unit_5::H12 390 -1 6 {} C 0.0 {0.728503193151 0.581519418942 0.220594955832} BPADA_6FPDA_unit_5::C23 391 -1 1 {} H 0.0 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0.34617180866 0.19635592687} BPADA_6FPDA_unit_5::H15 403 -1 1 {} H 0.0 {0.998902500043 0.317932366429 0.163228858269} BPADA_6FPDA_unit_5::H16 404 -1 1 {} H 0.0 {0.00429288986585 0.36990057817 0.24451892171} BPADA_6FPDA_unit_5::H17 405 -1 1 {} H 0.0 {0.0532341691931 0.470510857008 0.0387442854464} BPADA_6FPDA_unit_5::H18 406 -1 1 {} H 0.0 {0.0289007729729 0.376661006345 0.0418031965368} BPADA_6FPDA_unit_5::H19 407 -1 1 {} H 0.0 {0.114381995808 0.405678226417 0.077317901015} BPADA_6FPDA_unit_5::H20 408 -1 8 {} O 0.0 {0.662904199064 0.797247597684 0.337834359829} BPADA_6FPDA_unit_5::O5 409 -1 8 {} O 0.0 {0.543781543859 0.763280293847 0.0770213200875} BPADA_6FPDA_unit_5::O6 410 -1 6 {} C 0.0 {0.556014756885 0.879394067317 0.219077341054} BPADA_6FPDA_unit_5::C32 411 -1 1 {} H 0.0 {0.541858449107 0.015038860994 0.346370293235} BPADA_6FPDA_unit_5::H21 412 -1 6 {} C 0.0 {0.562161375749 0.915575258509 0.286178290366} BPADA_6FPDA_unit_5::C33 413 -1 1 {} H 0.0 {0.586522935914 0.887625064926 0.332689069582} BPADA_6FPDA_unit_5::H22 414 -1 6 {} C 0.0 {0.536892278367 0.987329339549 0.293930994566} BPADA_6FPDA_unit_5::C34 415 -1 6 {} C 0.0 {0.516980529802 0.912339215181 0.161579217813} BPADA_6FPDA_unit_5::C35 416 -1 1 {} H 0.0 {0.506434993496 0.882102707483 0.111275379661} BPADA_6FPDA_unit_5::H23 417 -1 6 {} C 0.0 {0.491464373062 0.985089556488 0.169424180724} BPADA_6FPDA_unit_5::C36 418 -1 1 {} H 0.0 {0.461727189003 0.0112997686878 0.12506047455} BPADA_6FPDA_unit_5::H24 419 -1 6 {} C 0.0 {0.505064608454 0.0235418866626 0.234988347797} BPADA_6FPDA_unit_5::C37 420 -1 6 {} C 0.0 {0.484393302834 0.106601310456 0.243512658628} BPADA_6FPDA_unit_5::C38 421 -1 6 {} C 0.0 {0.49054842766 0.128614097677 0.323589245702} BPADA_6FPDA_unit_5::C39 422 -1 1 {} H 0.0 {0.395810850461 0.215874639284 0.457106541289} BPADA_6FPDA_unit_5::H25 423 -1 6 {} C 0.0 {0.431657203815 0.160366606258 0.359391158087} BPADA_6FPDA_unit_5::C40 424 -1 1 {} H 0.0 {0.378319160874 0.161990261644 0.333221082708} BPADA_6FPDA_unit_5::H26 425 -1 6 {} C 0.0 {0.441324236382 0.190169878128 0.429185133402} BPADA_6FPDA_unit_5::C41 426 -1 6 {} C 0.0 {0.55728572596 0.121333315306 0.358811514802} BPADA_6FPDA_unit_5::C42 427 -1 1 {} H 0.0 {0.601062194467 0.0903853163605 0.33316701024} BPADA_6FPDA_unit_5::H27 428 -1 6 {} C 0.0 {0.567947690405 0.152835291235 0.426778482575} BPADA_6FPDA_unit_5::C43 429 -1 1 {} H 0.0 {0.621648465131 0.152058395207 0.451275084852} BPADA_6FPDA_unit_5::H28 430 -1 6 {} C 0.0 {0.509915897792 0.186967040071 0.462683558609} BPADA_6FPDA_unit_5::C44 431 -1 6 {} C 0.0 {0.5404364984 0.156769686379 0.202733603359} BPADA_6FPDA_unit_5::C45 432 -1 6 {} C 0.0 {0.406824035325 0.122022841567 0.216370573682} BPADA_6FPDA_unit_5::C46 433 -1 9 {} F 0.0 {0.353855099531 0.0750923120476 0.256800268771} BPADA_6FPDA_unit_5::F1 434 -1 9 {} F 0.0 {0.388444189135 0.200250683081 0.227884225864} BPADA_6FPDA_unit_5::F2 435 -1 9 {} F 0.0 {0.403517406548 0.105454396865 0.136901828815} BPADA_6FPDA_unit_5::F3 436 -1 9 {} F 0.0 {0.528465393577 0.156178523147 0.121951369538} BPADA_6FPDA_unit_5::F4 437 -1 9 {} F 0.0 {0.530582232152 0.233448411496 0.229593562841} BPADA_6FPDA_unit_5::F5 438 -1 9 {} F 0.0 {0.617083756576 0.13074745879 0.222267505862} BPADA_6FPDA_unit_5::F6 439 -1 7 {} N 0.0 {0.936640167242 0.929182096772 0.335654424924} BPADA_6FPDA_unit_5::N3 440 -1 6 {} C 0.0 {0.505896242025 0.285581182983 0.653882077899} BPADA_6FPDA_unit_6::C1 441 -1 1 {} H 0.0 {0.677268985942 0.245816907493 0.713744314242} BPADA_6FPDA_unit_6::H1 442 -1 6 {} C 0.0 {0.576107885592 0.259525619159 0.654110406828} BPADA_6FPDA_unit_6::C2 443 -1 6 {} C 0.0 {0.622876827515 0.270151925815 0.712768566002} BPADA_6FPDA_unit_6::C3 444 -1 6 {} C 0.0 {0.478137128972 0.326315415858 0.70996033876} BPADA_6FPDA_unit_6::C4 445 -1 1 {} H 0.0 {0.421742053116 0.345282110702 0.708939174012} BPADA_6FPDA_unit_6::H2 446 -1 6 {} C 0.0 {0.524736389543 0.343206959612 0.769212690868} BPADA_6FPDA_unit_6::C5 447 -1 6 {} C 0.0 {0.597331557872 0.313578461368 0.77178107337} BPADA_6FPDA_unit_6::C6 448 -1 1 {} H 0.0 {0.632705284709 0.324747496112 0.818523254269} BPADA_6FPDA_unit_6::H3 449 -1 6 {} C 0.0 {0.590972219424 0.21841178172 0.5819575769} BPADA_6FPDA_unit_6::C7 450 -1 6 {} C 0.0 {0.466918691428 0.262482735859 0.582901654228} BPADA_6FPDA_unit_6::C8 451 -1 8 {} O 0.0 {0.660819923706 0.183896253636 0.559356969816} BPADA_6FPDA_unit_6::O1 452 -1 8 {} O 0.0 {0.389483691431 0.279349192484 0.562467552681} BPADA_6FPDA_unit_6::O2 453 -1 8 {} O 0.0 {0.498258227999 0.392713707881 0.827721950276} BPADA_6FPDA_unit_6::O3 454 -1 6 {} C 0.0 {0.494620276546 0.466428581383 0.793494541034} BPADA_6FPDA_unit_6::C9 455 -1 1 {} H 0.0 {0.422115368519 0.548682604787 0.642859092338} BPADA_6FPDA_unit_6::H4 456 -1 6 {} C 0.0 {0.451907810072 0.476079927151 0.730671279748} BPADA_6FPDA_unit_6::C10 457 -1 1 {} H 0.0 {0.416471781136 0.431980810085 0.711679147732} BPADA_6FPDA_unit_6::H5 458 -1 6 {} C 0.0 {0.454530631285 0.541854066453 0.692331257556} BPADA_6FPDA_unit_6::C11 459 -1 6 {} C 0.0 {0.536209350837 0.524418380153 0.821017672825} BPADA_6FPDA_unit_6::C12 460 -1 1 {} H 0.0 {0.566951980938 0.517878320523 0.871870201204} BPADA_6FPDA_unit_6::H6 461 -1 6 {} C 0.0 {0.538417969668 0.591004358282 0.782941956202} BPADA_6FPDA_unit_6::C13 462 -1 1 {} H 0.0 {0.570561350138 0.636393809012 0.804179602555} BPADA_6FPDA_unit_6::H7 463 -1 6 {} C 0.0 {0.498896604918 0.598969494167 0.717258784942} BPADA_6FPDA_unit_6::C14 464 -1 6 {} C 0.0 {0.503847507724 0.670855956635 0.672876984649} BPADA_6FPDA_unit_6::C15 465 -1 6 {} C 0.0 {0.435127891677 0.679311110039 0.624177536874} BPADA_6FPDA_unit_6::C16 466 -1 1 {} H 0.0 {0.373542274883 0.773112251447 0.474071558979} BPADA_6FPDA_unit_6::H8 467 -1 6 {} C 0.0 {0.437304545906 0.723416725451 0.561181606068} BPADA_6FPDA_unit_6::C17 468 -1 1 {} H 0.0 {0.489274000141 0.74559494349 0.541947334552} BPADA_6FPDA_unit_6::H9 469 -1 6 {} C 0.0 {0.372309971007 0.738551660352 0.522856114559} BPADA_6FPDA_unit_6::C18 470 -1 6 {} C 0.0 {0.369690559636 0.645461689253 0.644639070968} BPADA_6FPDA_unit_6::C19 471 -1 1 {} H 0.0 {0.369068474176 0.60705262164 0.690177738257} BPADA_6FPDA_unit_6::H10 472 -1 6 {} C 0.0 {0.30501193141 0.66064568367 0.606453439456} BPADA_6FPDA_unit_6::C20 473 -1 1 {} H 0.0 {0.253996998603 0.634647057567 0.622767323312} BPADA_6FPDA_unit_6::H11 474 -1 6 {} C 0.0 {0.305715301464 0.709064696284 0.54750242968} BPADA_6FPDA_unit_6::C21 475 -1 8 {} O 0.0 {0.235121146662 0.729266854168 0.510583842587} BPADA_6FPDA_unit_6::O4 476 -1 6 {} C 0.0 {0.211073459142 0.801079810756 0.541530873135} BPADA_6FPDA_unit_6::C22 477 -1 1 {} H 0.0 {0.248002237129 0.985376078081 0.525144500524} BPADA_6FPDA_unit_6::H12 478 -1 6 {} C 0.0 {0.240061212605 0.867274509043 0.511710032904} BPADA_6FPDA_unit_6::C23 479 -1 1 {} H 0.0 {0.272613442 0.865708543982 0.462092839564} BPADA_6FPDA_unit_6::H13 480 -1 6 {} C 0.0 {0.22622207388 0.93451059207 0.546745973419} BPADA_6FPDA_unit_6::C24 481 -1 6 {} C 0.0 {0.162968910259 0.80401757561 0.602792875804} BPADA_6FPDA_unit_6::C25 482 -1 1 {} H 0.0 {0.136436461974 0.754786284628 0.623849586038} BPADA_6FPDA_unit_6::H14 483 -1 6 {} C 0.0 {0.151348128297 0.871655992816 0.634540794289} BPADA_6FPDA_unit_6::C26 484 -1 6 {} C 0.0 {0.184507653963 0.933868430362 0.608729885434} BPADA_6FPDA_unit_6::C27 485 -1 6 {} C 0.0 {0.572848380165 0.669405249733 0.624902674583} BPADA_6FPDA_unit_6::C28 486 -1 6 {} C 0.0 {0.507963802545 0.736446433921 0.725631036291} BPADA_6FPDA_unit_6::C29 487 -1 6 {} C 0.0 {0.105227391603 0.890952153385 0.702539006506} BPADA_6FPDA_unit_6::C30 488 -1 6 {} C 0.0 {0.166844475775 0.99838483327 0.659039574839} BPADA_6FPDA_unit_6::C31 489 -1 7 {} N 0.0 {0.122443302247 0.969711649048 0.720290237351} BPADA_6FPDA_unit_6::N2 490 -1 1 {} H 0.0 {0.621069411306 0.664777811669 0.659581792986} BPADA_6FPDA_unit_6::H15 491 -1 1 {} H 0.0 {0.575976277808 0.719685575521 0.593213514379} BPADA_6FPDA_unit_6::H16 492 -1 1 {} H 0.0 {0.570339455357 0.62286755854 0.58796194993} BPADA_6FPDA_unit_6::H17 493 -1 1 {} H 0.0 {0.458875967832 0.737899414605 0.759198738177} BPADA_6FPDA_unit_6::H18 494 -1 1 {} H 0.0 {0.511965395195 0.786947226232 0.694198453881} BPADA_6FPDA_unit_6::H19 495 -1 1 {} H 0.0 {0.555899797851 0.731067803453 0.760609889398} BPADA_6FPDA_unit_6::H20 496 -1 8 {} O 0.0 {0.190282879298 0.0755777577233 0.649287732072} BPADA_6FPDA_unit_6::O5 497 -1 8 {} O 0.0 {0.0567156918792 0.840396187813 0.7450646655} BPADA_6FPDA_unit_6::O6 498 -1 6 {} C 0.0 {0.0978762672312 0.0125841186101 0.785088556945} BPADA_6FPDA_unit_6::C32 499 -1 1 {} H 0.0 {0.165381625362 0.140031335966 0.902982613507} BPADA_6FPDA_unit_6::H21 500 -1 6 {} C 0.0 {0.143197152614 0.0685098598508 0.811924856295} BPADA_6FPDA_unit_6::C33 501 -1 1 {} H 0.0 {0.191282236216 0.0848567336702 0.781170274774} BPADA_6FPDA_unit_6::H22 502 -1 6 {} C 0.0 {0.126438778231 0.103201053188 0.877857282185} BPADA_6FPDA_unit_6::C34 503 -1 6 {} C 0.0 {0.0341651088519 0.995196697235 0.82051771048} BPADA_6FPDA_unit_6::C35 504 -1 1 {} H 0.0 {0.998971975602 0.951852377957 0.799568663128} BPADA_6FPDA_unit_6::H23 505 -1 6 {} C 0.0 {0.0147598135772 0.0329786150905 0.882492744846} BPADA_6FPDA_unit_6::C36 506 -1 1 {} H 0.0 {0.963170212676 0.0205520040506 0.909489559416} BPADA_6FPDA_unit_6::H24 507 -1 6 {} C 0.0 {0.0619697433045 0.0883812446544 0.911761446991} BPADA_6FPDA_unit_6::C37 508 -1 6 {} C 0.0 {0.0389026114799 0.129354114956 0.9862887956} BPADA_6FPDA_unit_6::C38 509 -1 6 {} C 0.0 {0.971167854631 0.181315836806 0.978676201474} BPADA_6FPDA_unit_6::C39 510 -1 1 {} H 0.0 {0.80172055037 0.202586369043 0.0557914698713} BPADA_6FPDA_unit_6::H25 511 -1 6 {} C 0.0 {0.908268589939 0.165408755285 0.0203552283389} BPADA_6FPDA_unit_6::C40 512 -1 1 {} H 0.0 {0.905114854433 0.114292884481 0.0510479601039} BPADA_6FPDA_unit_6::H26 513 -1 6 {} C 0.0 {0.850079504703 0.214811655435 0.0226742663224} BPADA_6FPDA_unit_6::C41 514 -1 6 {} C 0.0 {0.973012816367 0.244812148091 0.936034034026} BPADA_6FPDA_unit_6::C42 515 -1 1 {} H 0.0 {0.0173378763381 0.255134520954 0.900662188367} BPADA_6FPDA_unit_6::H27 516 -1 6 {} C 0.0 {0.915631419021 0.294746409128 0.939255722704} BPADA_6FPDA_unit_6::C43 517 -1 1 {} H 0.0 {0.919147107141 0.345542406166 0.908413758936} BPADA_6FPDA_unit_6::H28 518 -1 6 {} C 0.0 {0.853896042263 0.28003088312 0.982687867575} BPADA_6FPDA_unit_6::C44 519 -1 6 {} C 0.0 {0.0156025825906 0.070271947798 0.0430400698834} BPADA_6FPDA_unit_6::C45 520 -1 6 {} C 0.0 {0.103455238668 0.17189871307 0.0170563690035} BPADA_6FPDA_unit_6::C46 521 -1 9 {} F 0.0 {0.127028559781 0.229951766227 0.964957062505} BPADA_6FPDA_unit_6::F1 522 -1 9 {} F 0.0 {0.0805202988033 0.205392476101 0.0865111748422} BPADA_6FPDA_unit_6::F2 523 -1 9 {} F 0.0 {0.164826975782 0.120967960693 0.030748564469} BPADA_6FPDA_unit_6::F3 524 -1 9 {} F 0.0 {0.992563683394 0.106353556458 0.112255768857} BPADA_6FPDA_unit_6::F4 525 -1 9 {} F 0.0 {0.952465530537 0.0279338183022 0.012916280355} BPADA_6FPDA_unit_6::F5 526 -1 9 {} F 0.0 {0.0774537201023 0.0197480666002 0.0575547194409} BPADA_6FPDA_unit_6::F6 527 -1 7 {} N 0.0 {0.521600853563 0.220262569515 0.538098832813} BPADA_6FPDA_unit_6::N3 528 -1 1 {} H 0.0 {0.919594424323 0.0641705905415 0.474467235634} H_head 529 -1 1 {} H 0.0 {0.80907563457 0.319481950289 0.985479358014} H_tail 530 -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} {18.3072193523 18.3072193523 18.3072193523 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{18.3072193523 0 0} {0 18.3072193523 0} {0 0 18.3072193523}} {{0.0546232598603 0 0} {0 0.0546232598603 0} {0 0 0.0546232598603}} @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 7 0 0 9 2 0 0 10 0 0 0 11 9 0 0 12 10 0 0 13 6 0 0 14 13 0 0 18 15 0 0 18 16 0 1 23 18 0 1 17 16 0 0 16 14 0 1 19 14 0 1 20 19 0 0 21 19 0 1 22 21 0 0 23 21 0 1 24 23 0 0 25 24 0 0 29 26 0 0 29 27 0 1 34 29 0 1 28 27 0 0 27 25 0 1 30 25 0 1 31 30 0 0 32 30 0 1 33 32 0 0 34 32 0 1 35 34 0 0 36 35 0 0 40 37 0 0 40 38 0 1 44 40 0 1 39 38 0 0 38 36 0 1 41 36 0 1 42 41 0 0 43 41 0 1 44 43 0 1 45 24 0 0 46 24 0 0 47 43 0 0 48 44 0 0 49 48 0 0 49 47 0 0 50 45 0 0 51 45 0 0 52 45 0 0 53 46 0 0 54 46 0 0 55 46 0 0 56 48 0 0 57 47 0 0 62 59 0 0 62 60 0 1 67 62 0 1 61 60 0 0 60 58 0 1 63 58 0 1 64 63 0 0 65 63 0 1 66 65 0 0 67 65 0 1 68 67 0 0 69 68 0 0 73 70 0 0 73 71 0 1 78 73 0 1 72 71 0 0 71 69 0 1 74 69 0 1 75 74 0 0 76 74 0 1 77 76 0 0 78 76 0 1 79 68 0 0 80 68 0 0 81 80 0 0 82 80 0 0 83 80 0 0 84 79 0 0 85 79 0 0 86 79 0 0 58 49 0 0 87 10 0 0 87 9 0 0 91 89 0 0 91 90 0 1 95 91 0 1 90 88 0 1 92 88 0 1 93 92 0 0 94 92 0 1 95 94 0 1 96 95 0 0 97 90 0 0 98 88 0 0 99 97 0 0 100 98 0 0 101 94 0 0 102 101 0 0 106 103 0 0 106 104 0 1 111 106 0 1 105 104 0 0 104 102 0 1 107 102 0 1 108 107 0 0 109 107 0 1 110 109 0 0 111 109 0 1 112 111 0 0 113 112 0 0 117 114 0 0 117 115 0 1 122 117 0 1 116 115 0 0 115 113 0 1 118 113 0 1 119 118 0 0 120 118 0 1 121 120 0 0 122 120 0 1 123 122 0 0 124 123 0 0 128 125 0 0 128 126 0 1 132 128 0 1 127 126 0 0 126 124 0 1 129 124 0 1 130 129 0 0 131 129 0 1 132 131 0 1 133 112 0 0 134 112 0 0 135 131 0 0 136 132 0 0 137 136 0 0 137 135 0 0 138 133 0 0 139 133 0 0 140 133 0 0 141 134 0 0 142 134 0 0 143 134 0 0 144 136 0 0 145 135 0 0 150 147 0 0 150 148 0 1 155 150 0 1 149 148 0 0 148 146 0 1 151 146 0 1 152 151 0 0 153 151 0 1 154 153 0 0 155 153 0 1 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0 0 232 224 0 0 233 223 0 0 238 235 0 0 238 236 0 1 243 238 0 1 237 236 0 0 236 234 0 1 239 234 0 1 240 239 0 0 241 239 0 1 242 241 0 0 243 241 0 1 244 243 0 0 245 244 0 0 249 246 0 0 249 247 0 1 254 249 0 1 248 247 0 0 247 245 0 1 250 245 0 1 251 250 0 0 252 250 0 1 253 252 0 0 254 252 0 1 255 244 0 0 256 244 0 0 257 256 0 0 258 256 0 0 259 256 0 0 260 255 0 0 261 255 0 0 262 255 0 0 234 225 0 0 263 186 0 0 263 185 0 0 263 166 0 0 267 265 0 0 267 266 0 1 271 267 0 1 266 264 0 1 268 264 0 1 269 268 0 0 270 268 0 1 271 270 0 1 272 271 0 0 273 266 0 0 274 264 0 0 275 273 0 0 276 274 0 0 277 270 0 0 278 277 0 0 282 279 0 0 282 280 0 1 287 282 0 1 281 280 0 0 280 278 0 1 283 278 0 1 284 283 0 0 285 283 0 1 286 285 0 0 287 285 0 1 288 287 0 0 289 288 0 0 293 290 0 0 293 291 0 1 298 293 0 1 292 291 0 0 291 289 0 1 294 289 0 1 295 294 0 0 296 294 0 1 297 296 0 0 298 296 0 1 299 298 0 0 300 299 0 0 304 301 0 0 304 302 0 1 308 304 0 1 303 302 0 0 302 300 0 1 305 300 0 1 306 305 0 0 307 305 0 1 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382 0 1 385 384 0 0 386 384 0 1 387 386 0 0 388 387 0 0 392 389 0 0 392 390 0 1 396 392 0 1 391 390 0 0 390 388 0 1 393 388 0 1 394 393 0 0 395 393 0 1 396 395 0 1 397 376 0 0 398 376 0 0 399 395 0 0 400 396 0 0 401 400 0 0 401 399 0 0 402 397 0 0 403 397 0 0 404 397 0 0 405 398 0 0 406 398 0 0 407 398 0 0 408 400 0 0 409 399 0 0 414 411 0 0 414 412 0 1 419 414 0 1 413 412 0 0 412 410 0 1 415 410 0 1 416 415 0 0 417 415 0 1 418 417 0 0 419 417 0 1 420 419 0 0 421 420 0 0 425 422 0 0 425 423 0 1 430 425 0 1 424 423 0 0 423 421 0 1 426 421 0 1 427 426 0 0 428 426 0 1 429 428 0 0 430 428 0 1 431 420 0 0 432 420 0 0 433 432 0 0 434 432 0 0 435 432 0 0 436 431 0 0 437 431 0 0 438 431 0 0 410 401 0 0 439 362 0 0 439 361 0 0 439 342 0 0 443 441 0 0 443 442 0 1 447 443 0 1 442 440 0 1 444 440 0 1 445 444 0 0 446 444 0 1 447 446 0 1 448 447 0 0 449 442 0 0 450 440 0 0 451 449 0 0 452 450 0 0 453 446 0 0 454 453 0 0 458 455 0 0 458 456 0 1 463 458 0 1 457 456 0 0 456 454 0 1 459 454 0 1 460 459 0 0 461 459 0 1 462 461 0 0 463 461 0 1 464 463 0 0 465 464 0 0 469 466 0 0 469 467 0 1 474 469 0 1 468 467 0 0 467 465 0 1 470 465 0 1 471 470 0 0 472 470 0 1 473 472 0 0 474 472 0 1 475 474 0 0 476 475 0 0 480 477 0 0 480 478 0 1 484 480 0 1 479 478 0 0 478 476 0 1 481 476 0 1 482 481 0 0 483 481 0 1 484 483 0 1 485 464 0 0 486 464 0 0 487 483 0 0 488 484 0 0 489 488 0 0 489 487 0 0 490 485 0 0 491 485 0 0 492 485 0 0 493 486 0 0 494 486 0 0 495 486 0 0 496 488 0 0 497 487 0 0 502 499 0 0 502 500 0 1 507 502 0 1 501 500 0 0 500 498 0 1 503 498 0 1 504 503 0 0 505 503 0 1 506 505 0 0 507 505 0 1 508 507 0 0 509 508 0 0 513 510 0 0 513 511 0 1 518 513 0 1 512 511 0 0 511 509 0 1 514 509 0 1 515 514 0 0 516 514 0 1 517 516 0 0 518 516 0 1 519 508 0 0 520 508 0 0 521 520 0 0 522 520 0 0 523 520 0 0 524 519 0 0 525 519 0 0 526 519 0 0 498 489 0 0 527 450 0 0 527 449 0 0 527 430 0 0 528 87 0 0 529 518 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 7 {0 0 0} 0 9 9 2 {0 0 0} 0 10 10 0 {0 0 0} 0 11 11 9 {0 0 0} 0 12 12 10 {0 0 0} 0 13 13 6 {0 0 0} 0 14 14 13 {-1 0 0} 0 15 18 15 {0 0 0} 0 16 18 16 {0 0 0} 0 17 23 18 {0 0 0} 0 18 17 16 {0 0 0} 0 19 16 14 {0 0 0} 0 20 19 14 {0 0 0} 0 21 20 19 {1 0 0} 0 22 21 19 {0 0 0} 0 23 22 21 {0 0 0} 0 24 23 21 {0 0 0} 0 25 24 23 {0 0 0} 0 26 25 24 {0 0 0} 0 27 29 26 {0 0 0} 0 28 29 27 {0 0 0} 0 29 34 29 {0 0 0} 0 30 28 27 {0 0 0} 0 31 27 25 {0 0 0} 0 32 30 25 {0 0 1} 0 33 31 30 {0 0 0} 0 34 32 30 {0 0 0} 0 35 33 32 {0 0 0} 0 36 34 32 {0 0 -1} 0 37 35 34 {0 1 1} 0 38 36 35 {0 0 0} 0 39 40 37 {0 0 0} 0 40 40 38 {0 0 0} 0 41 44 40 {0 0 1} 0 42 39 38 {0 0 0} 0 43 38 36 {0 0 -1} 0 44 41 36 {0 0 0} 0 45 42 41 {0 0 0} 0 46 43 41 {0 0 0} 0 47 44 43 {0 0 0} 0 48 45 24 {0 0 0} 0 49 46 24 {0 0 0} 0 50 47 43 {0 0 0} 0 51 48 44 {0 0 0} 0 52 49 48 {0 0 0} 0 53 49 47 {0 0 0} 0 54 50 45 {0 0 0} 0 55 51 45 {0 0 0} 0 56 52 45 {0 0 0} 0 57 53 46 {0 0 1} 0 58 54 46 {0 0 0} 0 59 55 46 {0 0 0} 0 60 56 48 {0 0 0} 0 61 57 47 {0 0 0} 0 62 62 59 {0 0 0} 0 63 62 60 {0 0 0} 0 64 67 62 {0 0 0} 0 65 61 60 {0 0 0} 0 66 60 58 {0 0 0} 0 67 63 58 {0 0 0} 0 68 64 63 {-1 0 0} 0 69 65 63 {0 0 0} 0 70 66 65 {0 0 0} 0 71 67 65 {0 0 0} 0 72 68 67 {0 0 0} 0 73 69 68 {0 0 0} 0 74 73 70 {0 0 0} 0 75 73 71 {0 0 0} 0 76 78 73 {0 0 0} 0 77 72 71 {0 0 0} 0 78 71 69 {0 0 0} 0 79 74 69 {0 0 0} 0 80 75 74 {0 0 0} 0 81 76 74 {0 0 0} 0 82 77 76 {0 0 0} 0 83 78 76 {0 0 0} 0 84 79 68 {0 0 0} 0 85 80 68 {0 0 0} 0 86 81 80 {0 0 0} 0 87 82 80 {0 0 0} 0 88 83 80 {0 0 0} 0 89 84 79 {0 0 0} 0 90 85 79 {0 0 0} 0 91 86 79 {0 0 0} 0 92 58 49 {1 0 0} 0 93 87 10 {0 0 0} 0 94 87 9 {0 0 0} 0 95 91 89 {0 0 0} 0 96 91 90 {0 0 0} 0 97 95 91 {0 0 0} 0 98 90 88 {0 0 0} 0 99 92 88 {0 0 0} 0 100 93 92 {0 0 0} 0 101 94 92 {0 0 0} 0 102 95 94 {0 0 0} 0 103 96 95 {0 0 0} 0 104 97 90 {0 0 0} 0 105 98 88 {0 0 0} 0 106 99 97 {0 0 0} 0 107 100 98 {0 0 0} 0 108 101 94 {0 0 0} 0 109 102 101 {0 0 0} 0 110 106 103 {0 0 0} 0 111 106 104 {0 0 0} 0 112 111 106 {0 0 0} 0 113 105 104 {0 1 0} 0 114 104 102 {0 -1 0} 0 115 107 102 {0 -1 0} 0 116 108 107 {0 1 0} 0 117 109 107 {0 0 0} 0 118 110 109 {0 0 0} 0 119 111 109 {0 0 0} 0 120 112 111 {0 0 0} 0 121 113 112 {0 0 0} 0 122 117 114 {0 0 0} 0 123 117 115 {0 0 0} 0 124 122 117 {0 0 0} 0 125 116 115 {0 0 0} 0 126 115 113 {0 0 0} 0 127 118 113 {0 0 0} 0 128 119 118 {0 0 0} 0 129 120 118 {0 0 0} 0 130 121 120 {0 0 0} 0 131 122 120 {0 0 0} 0 132 123 122 {0 0 0} 0 133 124 123 {0 0 0} 0 134 128 125 {0 0 0} 0 135 128 126 {0 0 0} 0 136 132 128 {0 0 0} 0 137 127 126 {0 0 0} 0 138 126 124 {0 0 0} 0 139 129 124 {0 0 0} 0 140 130 129 {0 0 0} 0 141 131 129 {0 0 0} 0 142 132 131 {0 0 0} 0 143 133 112 {0 0 0} 0 144 134 112 {0 0 0} 0 145 135 131 {0 0 0} 0 146 136 132 {0 0 0} 0 147 137 136 {0 0 0} 0 148 137 135 {0 0 0} 0 149 138 133 {0 0 0} 0 150 139 133 {0 0 0} 0 151 140 133 {0 0 0} 0 152 141 134 {0 0 0} 0 153 142 134 {0 0 0} 0 154 143 134 {0 0 0} 0 155 144 136 {0 0 0} 0 156 145 135 {0 0 0} 0 157 150 147 {0 0 0} 0 158 150 148 {0 0 0} 0 159 155 150 {0 0 0} 0 160 149 148 {0 0 0} 0 161 148 146 {0 0 0} 0 162 151 146 {0 0 0} 0 163 152 151 {0 0 0} 0 164 153 151 {0 0 0} 0 165 154 153 {0 0 0} 0 166 155 153 {0 0 0} 0 167 156 155 {0 0 0} 0 168 157 156 {0 0 0} 0 169 161 158 {0 0 0} 0 170 161 159 {0 0 0} 0 171 166 161 {0 0 0} 0 172 160 159 {0 0 0} 0 173 159 157 {0 -1 0} 0 174 162 157 {0 0 0} 0 175 163 162 {0 0 0} 0 176 164 162 {0 0 0} 0 177 165 164 {0 0 0} 0 178 166 164 {0 -1 0} 0 179 167 156 {0 0 0} 0 180 168 156 {0 0 0} 0 181 169 168 {0 0 0} 0 182 170 168 {0 0 0} 0 183 171 168 {0 0 0} 0 184 172 167 {0 0 0} 0 185 173 167 {0 -1 0} 0 186 174 167 {0 0 0} 0 187 146 137 {0 0 0} 0 188 175 98 {0 0 0} 0 189 175 97 {0 0 0} 0 190 175 78 {0 0 0} 0 191 179 177 {0 0 0} 0 192 179 178 {0 0 0} 0 193 183 179 {0 0 0} 0 194 178 176 {0 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509 {0 0 -1} 0 558 514 509 {0 0 0} 0 559 515 514 {-1 0 0} 0 560 516 514 {0 0 0} 0 561 517 516 {0 0 0} 0 562 518 516 {0 0 0} 0 563 519 508 {0 0 -1} 0 564 520 508 {0 0 -1} 0 565 521 520 {0 0 1} 0 566 522 520 {0 0 0} 0 567 523 520 {0 0 0} 0 568 524 519 {1 0 0} 0 569 525 519 {1 0 0} 0 570 526 519 {0 0 0} 0 571 498 489 {0 -1 0} 0 572 527 450 {0 0 0} 0 573 527 449 {0 0 0} 0 574 527 430 {0 0 0} 0 575 528 87 {0 0 0} 0 576 529 518 {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 ? {} {} {} {}}} } } } job.status running job.started {2025-07-25 19:21:43} job.pid 4876 job.status finished job.finished {2025-07-26 04:00:17}