job.id 894 job.name {(C66N6O12H31)2 (P1)_BPDAPDA6_Optical_Geofrom886} job.description { } job.status finished job.submitted {2025-07-10 06:52:57} job.started {2025-07-10 06:52:57} job.finished {2025-07-10 07:36:02} job.queue 2 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 3 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user} data.script {# # 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 $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-stage-start-8eb4abd0-0f60-42c9-ab84-6d8b72c485c5 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-8eb4abd0-0f60-42c9-ab84-6d8b72c485c5 Options {-description {Replace this with a description of this flowchart!} -summary {A one-line summary of this flowchart!} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-vasp6api-stage-74df1ec5-0153-46c8-aaac-616b4832af6e MD::VASP6api::Batch ::MD::VASP6api::Stage { Base { Class ::MD::VASP6api::Stage Version 1.2 Id md-vasp6api-stage-74df1ec5-0153-46c8-aaac-616b4832af6e 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 {0.445 0.445 0.445} 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 1 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 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 {(C66N6O12H31)2 (P1)_BPDAPDA6_Optical_Geofrom886} tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.6089366975610717 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 {Single Point} convergence 0.02 eachstep 0 econvergence 1.0e-03 endtemperature {} ensemble {micro canonical (nVE)} gamma 1 mintrjfile trajectory.data mintrjfrequency 1 nosemass {} npt_alpha constrain npt_aparam none npt_beta constrain npt_bparam none npt_constraints isotropic npt_cparam none npt_gamma constrain npt_monitoralpha none npt_monitoraparam none npt_monitorbeta none npt_monitorbparam none npt_monitorcparam none npt_monitorgamma none npt_monitorvolume monitor npt_volume none nsteps 100 nve_thermostat Nosé-Hoover nvt_thermostat Nosé-Hoover paircorrdistance 16.0 paircorrslots 256 pmass {} relaxalgo {Conjugate Gradient} relaxatompos 1 relaxatoms 1 relaxcell 0 relaxvolume 0 restart_md {} restart_md_prefix {} strain 0.01 strains 0.005 temperature 298.0 time 120.0 timestep 4.0 trjfile trajectory.data trjfrequency 1 use_wavecars 0 version 6 yinatoms {} yinyang 0 } } } Connections { md-stage-start-8eb4abd0-0f60-42c9-ab84-6d8b72c485c5,md-vasp6api-stage-74df1ec5-0153-46c8-aaac-616b4832af6e 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 {0.711147252652 0.0956224209149 0.309763920875} Untitled_1::C1 1 1 1 {} H 0.0 {0.654312091591 0.883618203702 0.207050292605} Untitled_1::H1 2 1 6 {} C 0.0 {0.657328632991 0.0208615389529 0.274808969104} Untitled_1::C2 3 1 6 {} C 0.0 {0.698373909035 0.939966306472 0.236386349517} Untitled_1::C3 4 1 6 {} C 0.0 {0.809641923873 0.0908779599821 0.309698984834} Untitled_1::C4 5 1 1 {} H 0.0 {0.85280585628 0.149509741599 0.335834976986} Untitled_1::H2 6 1 6 {} C 0.0 {0.851958817968 0.0102989585192 0.269668755745} Untitled_1::C5 7 1 1 {} H 0.0 {0.929051946613 0.00746661806155 0.26375763742} Untitled_1::H3 8 1 6 {} C 0.0 {0.798017058836 0.935499263667 0.23114731125} Untitled_1::C6 9 1 6 {} C 0.0 {0.646226224916 0.174902645862 0.334849589375} Untitled_1::C7 10 1 6 {} C 0.0 {0.55622492039 0.0494042208651 0.276326568003} Untitled_1::C8 11 1 7 {} N 0.0 {0.552114708793 0.144132050376 0.312522342678} Untitled_1::N1 12 1 8 {} O 0.0 {0.489420984368 0.00240154217034 0.248339461155} Untitled_1::O1 13 1 8 {} O 0.0 {0.669282971088 0.252522590016 0.365755866484} Untitled_1::O2 14 1 6 {} C 0.0 {0.844325877712 0.862535195473 0.169141758217} Untitled_1::C9 15 1 6 {} C 0.0 {0.892537972068 0.780414623773 0.200250714335} Untitled_1::C10 16 1 1 {} H 0.0 {0.898319948355 0.762661952772 0.275264653527} Untitled_1::H4 17 1 6 {} C 0.0 {0.932808531793 0.722164928356 0.131181002666} Untitled_1::C11 18 1 6 {} C 0.0 {0.838302682442 0.88220195255 0.0715682445593} Untitled_1::C12 19 1 1 {} H 0.0 {0.800199699419 0.94540489121 0.0486556395594} Untitled_1::H5 20 1 6 {} C 0.0 {0.880130390539 0.824216829006 0.00321175289906} Untitled_1::C13 21 1 1 {} H 0.0 {-0.125128893524 0.839980757511 0.927908186316} Untitled_1::H6 22 1 6 {} C 0.0 {0.927317134552 0.744772154329 0.0352447595408} Untitled_1::C14 23 1 6 {} C 0.0 {-0.0233377870418 0.671772329426 0.978613585531} Untitled_1::C15 24 1 6 {} C 0.0 {-0.0149494640285 0.63040155263 0.138996107287} Untitled_1::C16 25 1 7 {} N 0.0 {0.0110853561394 0.603331226199 0.0443386296354} Untitled_1::N2 26 1 8 {} O 0.0 {0.00220225962776 0.585868601755 0.211079294749} Untitled_1::O3 27 1 8 {} O 0.0 {-0.0144829074468 0.671214417516 0.892492347304} Untitled_1::O4 28 1 6 {} C 0.0 {0.0596684629216 0.518251378832 0.0177965544304} Untitled_1::C17 29 1 1 {} H 0.0 {0.168831600978 0.417462129055 0.827747477085} Untitled_1::H7 30 1 6 {} C 0.0 {0.0966719742182 0.508025401155 0.925787166989} Untitled_1::C18 31 1 1 {} H 0.0 {0.090890347717 0.56516895274 0.874656148352} Untitled_1::H8 32 1 6 {} C 0.0 {0.139735557111 0.423007384434 0.899169645221} Untitled_1::C19 33 1 6 {} C 0.0 {0.06921278786 0.443023216788 0.0823729810206} Untitled_1::C20 34 1 1 {} H 0.0 {0.0407676937082 0.449693001776 0.153460624649} Untitled_1::H9 35 1 6 {} C 0.0 {0.113920035224 0.359453355072 0.0547221800105} Untitled_1::C21 36 1 1 {} H 0.0 {0.121880346831 0.302865266275 0.106908050672} Untitled_1::H10 37 1 6 {} C 0.0 {0.148321728567 0.348125581097 0.962886381886} Untitled_1::C22 38 1 6 {} C 0.0 {0.833667540069 0.771620021054 0.630709457331} Untitled_2::C1 39 1 1 {} H 0.0 {0.798341700967 0.543992139407 0.558107886272} Untitled_2::H1 40 1 6 {} C 0.0 {0.791293122384 0.683608376888 0.617988902102} Untitled_2::C2 41 1 6 {} C 0.0 {0.833184458981 0.61252079876 0.564628839814} Untitled_2::C3 42 1 6 {} C 0.0 {0.921618100446 0.790608044965 0.590278813088} Untitled_2::C4 43 1 1 {} H 0.0 {0.95631209921 0.859037008001 0.600158306948} Untitled_2::H2 44 1 6 {} C 0.0 {0.964250076262 0.719589387159 0.535610900561} Untitled_2::C5 45 1 1 {} H 0.0 {0.0320405495926 0.7347788636 0.501657679828} Untitled_2::H3 46 1 6 {} C 0.0 {0.921698725653 0.629938729768 0.521193039444} Untitled_2::C6 47 1 6 {} C 0.0 {0.768691334657 0.832240630511 0.687300024915} Untitled_2::C7 48 1 6 {} C 0.0 {0.699289196594 0.683273320168 0.668727568522} Untitled_2::C8 49 1 7 {} N 0.0 {0.686224322839 0.777130255438 0.706823603615} Untitled_2::N1 50 1 8 {} O 0.0 {0.644863192381 0.61652454967 0.676771230301} Untitled_2::O1 51 1 8 {} O 0.0 {0.78230592401 0.914662788871 0.711761008198} Untitled_2::O2 52 1 6 {} C 0.0 {0.968931471545 0.555185771642 0.463450590396} Untitled_2::C9 53 1 6 {} C 0.0 {0.0684898587566 0.553089536524 0.452603293868} Untitled_2::C10 54 1 1 {} H 0.0 {0.113835855145 0.605958474317 0.486015874917} Untitled_2::H4 55 1 6 {} C 0.0 {0.108941018533 0.479319435623 0.401662792373} Untitled_2::C11 56 1 6 {} C 0.0 {0.915210926425 0.483117034936 0.418919587822} Untitled_2::C12 57 1 1 {} H 0.0 {0.838036466815 0.48547770225 0.422998462132} Untitled_2::H5 58 1 6 {} C 0.0 {0.956899351789 0.408890819346 0.368040239811} Untitled_2::C13 59 1 1 {} H 0.0 {0.913039579636 0.354769008712 0.334495393575} Untitled_2::H6 60 1 6 {} C 0.0 {0.0552292239077 0.407147690247 0.361267503355} Untitled_2::C14 61 1 6 {} C 0.0 {0.120342131513 0.336319833815 0.318802570675} Untitled_2::C15 62 1 6 {} C 0.0 {0.210341283841 0.458696093003 0.384293746649} Untitled_2::C16 63 1 7 {} N 0.0 {0.215041606833 0.369350975055 0.335485982138} Untitled_2::N2 64 1 8 {} O 0.0 {0.277837984163 0.507363698481 0.407988372446} Untitled_2::O3 65 1 8 {} O 0.0 {0.0984642015077 0.262670054288 0.278216219866} Untitled_2::O4 66 1 6 {} C 0.0 {0.300244577294 0.316030710716 0.320707877204} Untitled_2::C17 67 1 1 {} H 0.0 {0.537394702293 0.327740063325 0.368013349519} Untitled_2::H7 68 1 6 {} C 0.0 {0.389414401352 0.352198580504 0.347053440781} Untitled_2::C18 69 1 1 {} H 0.0 {0.395563847196 0.424751607034 0.371781161675} Untitled_2::H8 70 1 6 {} C 0.0 {0.470961985278 0.29646021356 0.344961698391} Untitled_2::C19 71 1 6 {} C 0.0 {0.298403114617 0.222702935337 0.285534887419} Untitled_2::C20 72 1 1 {} H 0.0 {0.23182066508 0.191730287992 0.262439042901} Untitled_2::H9 73 1 6 {} C 0.0 {0.380158950951 0.167172899048 0.282622415819} Untitled_2::C21 74 1 1 {} H 0.0 {0.374689280698 0.0950151492114 0.256672766381} Untitled_2::H10 75 1 6 {} C 0.0 {0.468364735173 0.201790506729 0.314163115384} Untitled_2::C22 76 1 6 {} C 0.0 {0.787754858638 0.219709150988 0.913439379839} Untitled_3::C1 77 1 1 {} H 0.0 {-0.00184864939484 0.228537421493 0.0333501601997} Untitled_3::H1 78 1 6 {} C 0.0 {0.859077832082 0.251603100008 -0.0262685034876} Untitled_3::C2 79 1 6 {} C 0.0 {0.942745305765 0.200834571688 -0.0126753169244} Untitled_3::C3 80 1 6 {} C 0.0 {0.794708121389 0.131602273733 0.869877089859} Untitled_3::C4 81 1 1 {} H 0.0 {0.738270336535 0.104405806912 0.824643729283} Untitled_3::H2 82 1 6 {} C 0.0 {0.878842121881 0.0804214401374 0.88209193134} Untitled_3::C5 83 1 1 {} H 0.0 {0.887006933837 0.013271038394 0.844563067023} Untitled_3::H3 84 1 6 {} C 0.0 {0.954858987017 0.115536457583 -0.0630834912336} Untitled_3::C6 85 1 6 {} C 0.0 {0.714830385039 0.295355705921 0.903741219145} Untitled_3::C7 86 1 6 {} C 0.0 {0.828628597992 0.344429011303 0.0131602168845} Untitled_3::C8 87 1 7 {} N 0.0 {0.745733755136 0.372564283232 0.961303221616} Untitled_3::N1 88 1 8 {} O 0.0 {0.863772992483 0.387128385636 0.0797068994807} Untitled_3::O1 89 1 8 {} O 0.0 {0.643227369806 0.292989498258 0.854930809668} Untitled_3::O2 90 1 6 {} C 0.0 {0.0444346007305 0.0577024812993 -0.0610226712633} Untitled_3::C9 91 1 6 {} C 0.0 {0.122278793637 0.0751242407783 0.878218436535} Untitled_3::C10 92 1 1 {} H 0.0 {0.123308176353 0.137548875559 0.832653765088} Untitled_3::H4 93 1 6 {} C 0.0 {0.194364465415 0.00731063493179 0.874696100857} Untitled_3::C11 94 1 6 {} C 0.0 {0.0457110120723 0.977300679671 -0.00216928365609} Untitled_3::C12 95 1 1 {} H 0.0 {-0.0121388695663 0.967538379292 0.0478091835679} Untitled_3::H5 96 1 6 {} C 0.0 {0.115490217869 0.907506448043 -0.00971486251809} Untitled_3::C13 97 1 1 {} H 0.0 {0.112766610667 0.842678870069 0.0322851676221} Untitled_3::H6 98 1 6 {} C 0.0 {0.187648989086 0.923002894257 0.925618332371} Untitled_3::C14 99 1 6 {} C 0.0 {0.266113443528 0.859454960651 0.897746917506} Untitled_3::C15 100 1 6 {} C 0.0 {0.286707592816 0.0052492019323 0.822441792464} Untitled_3::C16 101 1 7 {} N 0.0 {0.327470609133 0.913780860652 0.838234145587} Untitled_3::N2 102 1 8 {} O 0.0 {0.323035903719 0.0699032187815 0.777651797191} Untitled_3::O3 103 1 8 {} O 0.0 {0.27576543431 0.7764330164 0.91998190338} Untitled_3::O4 104 1 6 {} C 0.0 {0.418607963165 0.881027111585 0.807296512871} Untitled_3::C17 105 1 1 {} H 0.0 {0.53457364355 0.674062059893 0.760669063743} Untitled_3::H7 106 1 6 {} C 0.0 {0.436621289867 0.783653545879 0.797987307471} Untitled_3::C18 107 1 1 {} H 0.0 {0.381342459935 0.732594815076 0.813920772677} Untitled_3::H8 108 1 6 {} C 0.0 {0.524748058092 0.74996087588 0.768517418869} Untitled_3::C19 109 1 6 {} C 0.0 {0.493962005973 0.943342827583 0.788963918721} Untitled_3::C20 110 1 1 {} H 0.0 {0.484223704214 0.0193225102833 0.797536821098} Untitled_3::H9 111 1 6 {} C 0.0 {0.582107053888 0.909744862777 0.758899675628} Untitled_3::C21 112 1 1 {} H 0.0 {0.63855507482 0.96028660041 0.745588125062} Untitled_3::H10 113 1 6 {} C 0.0 {0.598928003105 0.812191123945 0.745508522108} Untitled_3::C22 114 1 6 {} C 0.0 {0.549642075388 0.340854983257 0.125658592923} Untitled_4::C1 115 1 1 {} H 0.0 {0.379588346541 0.212190071887 0.0109070091124} Untitled_4::H1 116 1 6 {} C 0.0 {0.464727094762 0.31793309252 0.0811998215387} Untitled_4::C2 117 1 6 {} C 0.0 {0.447793943572 0.228609189292 0.0435026571763} Untitled_4::C3 118 1 6 {} C 0.0 {0.624290415848 0.276822328101 0.127701283314} Untitled_4::C4 119 1 1 {} H 0.0 {0.69140942035 0.295283135193 0.161366175666} Untitled_4::H2 120 1 6 {} C 0.0 {0.608080741511 0.186603141394 0.0901045540928} Untitled_4::C5 121 1 1 {} H 0.0 {0.663999758639 0.13348159564 0.095609562288} Untitled_4::H3 122 1 6 {} C 0.0 {0.519615687242 0.159327915157 0.0518585623844} Untitled_4::C6 123 1 6 {} C 0.0 {0.539998114411 0.435092375613 0.171435102769} Untitled_4::C7 124 1 6 {} C 0.0 {0.400591616497 0.400896424496 0.0896001437145} Untitled_4::C8 125 1 7 {} N 0.0 {0.445888203849 0.46715519135 0.151602045621} Untitled_4::N1 126 1 8 {} O 0.0 {0.324407486595 0.411413290596 0.0501897215914} Untitled_4::O1 127 1 8 {} O 0.0 {0.599810775842 0.475751990672 0.219089221505} Untitled_4::O2 128 1 6 {} C 0.0 {0.502023853313 0.0570492897281 0.0339548155421} Untitled_4::C9 129 1 6 {} C 0.0 {0.57547481212 -0.00428237245935 0.00476600430169} Untitled_4::C10 130 1 1 {} H 0.0 {0.643522569993 0.0235431447251 -0.0193020791511} Untitled_4::H4 131 1 6 {} C 0.0 {0.559314640263 0.898743101591 0.00630974762706} Untitled_4::C11 132 1 6 {} C 0.0 {0.413634930664 0.0171868312372 0.0587432707271} Untitled_4::C12 133 1 1 {} H 0.0 {0.356912683923 0.0643183040805 0.0820454600134} Untitled_4::H5 134 1 6 {} C 0.0 {0.398729613768 0.919295966162 0.0617306616916} Untitled_4::C13 135 1 1 {} H 0.0 {0.331198199358 0.889929651023 0.0851702929983} Untitled_4::H6 136 1 6 {} C 0.0 {0.473357663467 0.860352470655 0.0363507464617} Untitled_4::C14 137 1 6 {} C 0.0 {0.479989610118 0.755023403624 0.0310533808583} Untitled_4::C15 138 1 6 {} C 0.0 {0.622041631398 0.819449785163 -0.0232581298174} Untitled_4::C16 139 1 7 {} N 0.0 {0.573747054763 0.734822975094 -0.000585722131224} Untitled_4::N2 140 1 8 {} O 0.0 {0.699106632935 0.824347549299 -0.0625937734971} Untitled_4::O3 141 1 8 {} O 0.0 {0.419888234565 0.69575314539 0.0482654553016} Untitled_4::O4 142 1 6 {} C 0.0 {0.613886669215 0.642643385229 -0.0110685992137} Untitled_4::C17 143 1 1 {} H 0.0 {0.819495923802 0.528030732418 0.0407813572465} Untitled_4::H7 144 1 6 {} C 0.0 {0.705585964735 0.626494349684 0.0227295308855} Untitled_4::C18 145 1 1 {} H 0.0 {0.743941365258 0.683510252725 0.0577122735266} Untitled_4::H8 146 1 6 {} C 0.0 {0.748672863724 0.538552391755 0.012857941} Untitled_4::C19 147 1 6 {} C 0.0 {0.565144852486 0.567776060471 0.945844421484} Untitled_4::C20 148 1 1 {} H 0.0 {0.493274882427 0.578253256289 0.919611279639} Untitled_4::H9 149 1 6 {} C 0.0 {0.607604103114 0.478717005863 0.93664172269} Untitled_4::C21 150 1 1 {} H 0.0 {0.5688846068 0.421911628 0.901928162509} Untitled_4::H10 151 1 6 {} C 0.0 {0.700261197309 0.462805075514 0.970011226334} Untitled_4::C22 152 1 6 {} C 0.0 {0.198040559431 0.347488275959 0.596533656757} Untitled_5::C1 153 1 1 {} H 0.0 {0.341299669149 0.184998766141 0.491490360632} Untitled_5::H1 154 1 6 {} C 0.0 {0.280136325434 0.30340399367 0.564304623969} Untitled_5::C2 155 1 6 {} C 0.0 {0.276646395107 0.215329488625 0.520552628238} Untitled_5::C3 156 1 6 {} C 0.0 {0.110425196543 0.304510446864 0.587926497174} Untitled_5::C4 157 1 1 {} H 0.0 {0.0467397618603 0.341043399361 0.611309157671} Untitled_5::H2 158 1 6 {} C 0.0 {0.106599112759 0.215373199151 0.545743723412} Untitled_5::C5 159 1 1 {} H 0.0 {0.0376049246986 0.181517466066 0.540280299784} Untitled_5::H3 160 1 6 {} C 0.0 {0.187758843687 0.1693021509 0.509950099767} Untitled_5::C6 161 1 6 {} C 0.0 {0.220587364783 0.443986597891 0.629227748203} Untitled_5::C7 162 1 6 {} C 0.0 {0.359589572648 0.371966331553 0.577720043758} Untitled_5::C8 163 1 7 {} N 0.0 {0.318534902419 0.458855822065 0.60890158428} Untitled_5::N1 164 1 8 {} O 0.0 {0.444330570354 0.358817386491 0.565353535654} Untitled_5::O1 165 1 8 {} O 0.0 {0.165154689243 0.49999502405 0.66561458205} Untitled_5::O2 166 1 6 {} C 0.0 {0.178294747299 0.0768009815828 0.46046141459} Untitled_5::C9 167 1 6 {} C 0.0 {0.258861840244 0.0261965422106 0.429678894556} Untitled_5::C10 168 1 1 {} H 0.0 {0.330187357221 0.0528106869629 0.441539836095} Untitled_5::H4 169 1 6 {} C 0.0 {0.246847617587 0.939345837068 0.385541025325} Untitled_5::C11 170 1 6 {} C 0.0 {0.0882967173222 0.0357353687632 0.443383628785} Untitled_5::C12 171 1 1 {} H 0.0 {0.0243606546164 0.0728540899276 0.465549789585} Untitled_5::H5 172 1 6 {} C 0.0 {0.0768861199677 0.948039179242 0.398974390555} Untitled_5::C13 173 1 1 {} H 0.0 {0.0065367235183 0.917790093511 0.388400855443} Untitled_5::H6 174 1 6 {} C 0.0 {0.157919275318 0.900200165083 0.369860174122} Untitled_5::C14 175 1 6 {} C 0.0 {0.169848755422 0.806091133643 0.324942518931} Untitled_5::C15 176 1 6 {} C 0.0 {0.319236816795 0.870038177983 0.354031661822} Untitled_5::C16 177 1 7 {} N 0.0 {0.269401313929 0.791058334069 0.314782608853} Untitled_5::N2 178 1 8 {} O 0.0 {0.405018129113 0.877377649285 0.362348720225} Untitled_5::O3 179 1 8 {} O 0.0 {0.106897857595 0.750897557775 0.302203390865} Untitled_5::O4 180 1 6 {} C 0.0 {0.313076373933 0.708899734678 0.274912419531} Untitled_5::C17 181 1 1 {} H 0.0 {0.262958811525 0.522072063084 0.130762956723} Untitled_5::H7 182 1 6 {} C 0.0 {0.261714567101 0.64641627601 0.216870264946} Untitled_5::C18 183 1 1 {} H 0.0 {0.186902634436 0.658473118299 0.203530078126} Untitled_5::H8 184 1 6 {} C 0.0 {0.304780450966 0.567518772424 0.176649207141} Untitled_5::C19 185 1 6 {} C 0.0 {0.40911390225 0.688665809526 0.291893438825} Untitled_5::C20 186 1 1 {} H 0.0 {0.45121556783 0.735129278437 0.336294875657} Untitled_5::H9 187 1 6 {} C 0.0 {0.452384747754 0.610055646057 0.251456414713} Untitled_5::C21 188 1 1 {} H 0.0 {0.526885491516 0.597119046961 0.265672732302} Untitled_5::H10 189 1 6 {} C 0.0 {0.401335543023 0.548050921407 0.192494513141} Untitled_5::C22 190 1 6 {} C 0.0 {0.805860173604 0.340947202625 0.665651532488} Untitled_6::C1 191 1 1 {} H 0.0 {0.808609024658 0.0995988075513 0.637536352601} Untitled_6::H1 192 1 6 {} C 0.0 {0.838910250992 0.247344417162 0.665175737162} Untitled_6::C2 193 1 6 {} C 0.0 {0.784624738342 0.172863720329 0.629982037228} Untitled_6::C3 194 1 6 {} C 0.0 {0.719995132653 0.364403092012 0.623814512434} Untitled_6::C4 195 1 1 {} H 0.0 {0.693199929473 0.437044652988 0.624207526156} Untitled_6::H2 196 1 6 {} C 0.0 {0.666099602637 0.290529266751 0.586636117518} Untitled_6::C5 197 1 1 {} H 0.0 {0.597933320681 0.307305778233 0.554709065655} Untitled_6::H3 198 1 6 {} C 0.0 {0.694005054625 0.194419418148 0.593911616392} Untitled_6::C6 199 1 6 {} C 0.0 {0.87210459465 0.400031834172 0.722644055227} Untitled_6::C7 200 1 6 {} C 0.0 {0.930796162765 0.245296424003 0.717205446588} Untitled_6::C8 201 1 7 {} N 0.0 {-0.0559550204464 0.337273981441 0.751488503534} Untitled_6::N1 202 1 8 {} O 0.0 {0.986207379206 0.179124285479 0.72786576276} Untitled_6::O1 203 1 8 {} O 0.0 {-0.132610057491 0.483842622437 0.743783800678} Untitled_6::O2 204 1 6 {} C 0.0 {0.620664940974 0.120791275989 0.577099599921} Untitled_6::C9 205 1 6 {} C 0.0 {0.637743654696 0.0274098718341 0.544025800652} Untitled_6::C10 206 1 1 {} H 0.0 {0.708895750106 0.00455980843067 0.524026129436} Untitled_6::H4 207 1 6 {} C 0.0 {0.561678345688 -0.0358026326585 0.541467463211} Untitled_6::C11 208 1 6 {} C 0.0 {0.528109541252 0.146424247555 0.605317294219} Untitled_6::C12 209 1 1 {} H 0.0 {0.516280978311 0.216461861012 0.635345437275} Untitled_6::H5 210 1 6 {} C 0.0 {0.452564627489 0.0834980918508 0.600964527586} Untitled_6::C13 211 1 1 {} H 0.0 {0.383086359042 0.101783902335 0.62885957936} Untitled_6::H6 212 1 6 {} C 0.0 {0.471474289396 -0.00707438487023 0.568867409623} Untitled_6::C14 213 1 6 {} C 0.0 {0.407414600162 0.911054506399 0.570695223556} Untitled_6::C15 214 1 6 {} C 0.0 {0.557018206172 0.85938678988 0.524876393021} Untitled_6::C16 215 1 7 {} N 0.0 {0.463257007353 0.829923306392 0.550697411267} Untitled_6::N2 216 1 8 {} O 0.0 {0.620462916458 0.807259081984 0.497069202933} Untitled_6::O3 217 1 8 {} O 0.0 {0.321926828506 0.913462838594 0.586331586345} Untitled_6::O4 218 1 6 {} C 0.0 {0.429111614542 0.735517486944 0.561929855569} Untitled_6::C17 219 1 1 {} H 0.0 {0.24618467927 0.622177034322 0.671160097654} Untitled_6::H7 220 1 6 {} C 0.0 {0.344319312667 0.720474403874 0.612013993406} Untitled_6::C18 221 1 1 {} H 0.0 {0.30320951016 0.780133684527 0.637361059995} Untitled_6::H8 222 1 6 {} C 0.0 {0.311585299855 0.63014599365 0.631505462168} Untitled_6::C19 223 1 6 {} C 0.0 {0.479739093212 0.655587899764 0.531435177366} Untitled_6::C20 224 1 1 {} H 0.0 {0.54643348345 0.663990477731 0.493863890998} Untitled_6::H9 225 1 6 {} C 0.0 {0.446314089494 0.564444810433 0.550044132009} Untitled_6::C21 226 1 1 {} H 0.0 {0.487432897063 0.504347240012 0.525208348559} Untitled_6::H10 227 1 6 {} C 0.0 {0.360975731245 0.550169977719 0.599282490342} Untitled_6::C22 228 1 1 {} H 0.0 {0.183859948499 0.282667520875 0.942005062264} H_head 229 1 1 {} H 0.0 {0.000447769519677 0.358034173128 0.791923587336} H_tail 230 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} {14.11162242 14.11162242 14.11162242 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{14.11162242 0 0} {0 14.11162242 0} {0 0 14.11162242}} {{0.0708635740269 0 0} {0 0.0708635740269 0} {0 0 0.0708635740269}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 2 0 0 0 4 0 0 0 9 0 0 0 3 1 0 0 3 2 0 0 10 2 0 0 8 3 0 0 5 4 0 0 6 4 0 0 7 6 0 0 8 6 0 0 14 8 0 0 11 9 0 0 13 9 0 0 11 10 0 0 12 10 0 0 75 11 0 0 15 14 0 0 18 14 0 0 16 15 0 0 17 15 0 0 22 17 0 0 24 17 0 0 19 18 0 0 20 18 0 0 21 20 0 0 22 20 0 0 23 22 0 0 25 23 0 0 27 23 0 0 25 24 0 0 26 24 0 0 28 25 0 0 30 28 0 0 33 28 0 0 32 29 0 0 31 30 0 0 32 30 0 0 37 32 0 0 34 33 0 0 35 33 0 0 36 35 0 0 37 35 0 0 228 37 0 0 40 38 0 0 42 38 0 0 47 38 0 0 41 39 0 0 41 40 0 0 48 40 0 0 46 41 0 0 43 42 0 0 44 42 0 0 45 44 0 0 46 44 0 0 52 46 0 0 49 47 0 0 51 47 0 0 49 48 0 0 50 48 0 0 113 49 0 0 53 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155 {0 0 0} 0 180 157 156 {0 0 0} 0 181 158 156 {0 0 0} 0 182 159 158 {0 0 0} 0 183 160 158 {0 0 0} 0 184 166 160 {0 0 0} 0 185 163 161 {0 0 0} 0 186 165 161 {0 0 0} 0 187 163 162 {0 0 0} 0 188 164 162 {0 0 0} 0 189 227 163 {0 0 0} 0 190 167 166 {0 0 0} 0 191 170 166 {0 0 0} 0 192 168 167 {0 0 0} 0 193 169 167 {0 1 0} 0 194 174 169 {0 0 0} 0 195 176 169 {0 0 0} 0 196 171 170 {0 0 0} 0 197 172 170 {0 1 0} 0 198 173 172 {0 0 0} 0 199 174 172 {0 0 0} 0 200 175 174 {0 0 0} 0 201 177 175 {0 0 0} 0 202 179 175 {0 0 0} 0 203 177 176 {0 0 0} 0 204 178 176 {0 0 0} 0 205 180 177 {0 0 0} 0 206 182 180 {0 0 0} 0 207 185 180 {0 0 0} 0 208 184 181 {0 0 0} 0 209 183 182 {0 0 0} 0 210 184 182 {0 0 0} 0 211 189 184 {0 0 0} 0 212 186 185 {0 0 0} 0 213 187 185 {0 0 0} 0 214 188 187 {0 0 0} 0 215 189 187 {0 0 0} 0 216 192 190 {0 0 0} 0 217 194 190 {0 0 0} 0 218 199 190 {0 0 0} 0 219 193 191 {0 0 0} 0 220 193 192 {0 0 0} 0 221 200 192 {0 0 0} 0 222 198 193 {0 0 0} 0 223 195 194 {0 0 0} 0 224 196 194 {0 0 0} 0 225 197 196 {0 0 0} 0 226 198 196 {0 0 0} 0 227 204 198 {0 0 0} 0 228 201 199 {0 0 0} 0 229 203 199 {0 0 0} 0 230 201 200 {0 0 0} 0 231 202 200 {0 0 0} 0 232 201 229 {1 0 0} 0 233 205 204 {0 0 0} 0 234 208 204 {0 0 0} 0 235 206 205 {0 0 0} 0 236 207 205 {0 1 0} 0 237 212 207 {0 0 0} 0 238 214 207 {0 0 0} 0 239 209 208 {0 0 0} 0 240 210 208 {0 0 0} 0 241 211 210 {0 0 0} 0 242 212 210 {0 1 0} 0 243 213 212 {0 0 0} 0 244 215 213 {0 0 0} 0 245 217 213 {0 0 0} 0 246 215 214 {0 0 0} 0 247 216 214 {0 0 0} 0 248 218 215 {0 0 0} 0 249 220 218 {0 0 0} 0 250 223 218 {0 0 0} 0 251 222 219 {0 0 0} 0 252 221 220 {0 0 0} 0 253 222 220 {0 0 0} 0 254 227 222 {0 0 0} 0 255 224 223 {0 0 0} 0 256 225 223 {0 0 0} 0 257 226 225 {0 0 0} 0 258 227 225 {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 ? {} {} {} {}}} } } }