job.id 1020 job.name Structure_opt_6FDABAPP_6 job.description { } job.status pending job.submitted {2025-07-25 16:14:02} job.started {0000-00-00 00:00:00} job.finished {0000-00-00 00:00:00} 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 $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-stage-start-e11c46b4-18c2-4c83-8e15-bef98759ff0b {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-e11c46b4-18c2-4c83-8e15-bef98759ff0b Options {-description {Replace this with a description of this flowchart!} -summary {A one-line summary of this flowchart!} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$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 {0.366 0.366 0.366} 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_6FDABAPP_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(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 {0.868852477215 0.381085748986 0.0149645644439} Untitled_1::C1 1 -1 1 {} H 0.0 {0.861777367464 0.244137534071 0.874907030766} Untitled_1::H1 2 -1 6 {} C 0.0 {0.88858072948 0.318560933149 0.971479023496} Untitled_1::C2 3 -1 6 {} C 0.0 {0.84441875285 0.294748332641 0.909078470515} Untitled_1::C3 4 -1 6 {} C 0.0 {0.801102551022 0.425686574094 0.999930775453} Untitled_1::C4 5 -1 1 {} H 0.0 {0.787701295542 0.477169453032 0.0338193812336} Untitled_1::H2 6 -1 6 {} C 0.0 {0.751408805238 0.40184152509 0.938032593348} Untitled_1::C5 7 -1 1 {} H 0.0 {0.696904030749 0.432438821981 0.92680002007} Untitled_1::H3 8 -1 6 {} C 0.0 {0.77403083828 0.33740431914 0.890578016868} Untitled_1::C6 9 -1 6 {} C 0.0 {0.96538658917 0.281707645967 0.00409571589256} Untitled_1::C7 10 -1 6 {} C 0.0 {0.930830331592 0.393135963925 0.0811499890136} Untitled_1::C8 11 -1 8 {} O 0.0 {0.00648376798839 0.211055523282 0.973323189788} Untitled_1::O1 12 -1 8 {} O 0.0 {0.929997877503 0.455760364584 0.142731249677} Untitled_1::O2 13 -1 6 {} C 0.0 {0.723046296844 0.312191846317 0.818209623486} Untitled_1::C9 14 -1 9 {} F 0.0 {0.640974405529 0.341129417949 0.828038500741} Untitled_1::F1 15 -1 9 {} F 0.0 {0.756445004378 0.34656149787 0.747323710794} Untitled_1::F2 16 -1 6 {} C 0.0 {0.725466481104 0.221213080607 0.809451463848} Untitled_1::C10 17 -1 6 {} C 0.0 {0.798494377104 0.182805738126 0.805258667463} Untitled_1::C11 18 -1 1 {} H 0.0 {0.852389951725 0.215142908616 0.800085432503} Untitled_1::H5 19 -1 6 {} C 0.0 {0.799307854932 0.103951189648 0.807493719907} Untitled_1::C12 20 -1 6 {} C 0.0 {0.65465230555 0.175665029025 0.809310115622} Untitled_1::C13 21 -1 1 {} H 0.0 {0.598067132169 0.204332963904 0.808279817791} Untitled_1::H6 22 -1 6 {} C 0.0 {0.659397745801 0.0933821734288 0.810458182669} 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-1 6 {} C 0.0 {0.290371465057 0.775303764713 0.626332552314} Untitled_6::C5 407 -1 1 {} H 0.0 {0.263855997687 0.720296766094 0.620516041731} Untitled_6::H3 408 -1 6 {} C 0.0 {0.350213178055 0.782935201663 0.676562999662} Untitled_6::C6 409 -1 6 {} C 0.0 {0.375562649505 0.0100025183414 0.650362953525} Untitled_6::C7 410 -1 6 {} C 0.0 {0.277776567732 0.992310894228 0.55181172982} Untitled_6::C8 411 -1 8 {} O 0.0 {0.430909582151 0.046436756225 0.706675328327} Untitled_6::O1 412 -1 8 {} O 0.0 {0.222130674661 0.00764346525216 0.484963822846} Untitled_6::O2 413 -1 6 {} C 0.0 {0.370376885583 0.710373349835 0.728525967893} Untitled_6::C9 414 -1 9 {} F 0.0 {0.302755279061 0.655561048646 0.728839544496} Untitled_6::F1 415 -1 9 {} F 0.0 {0.441200893281 0.669938346123 0.698477671336} Untitled_6::F2 416 -1 6 {} C 0.0 {0.385339635246 0.741678985011 0.808578734039} Untitled_6::C10 417 -1 6 {} C 0.0 {0.386192504865 0.695443820516 0.878169159851} Untitled_6::C11 418 -1 1 {} H 0.0 {0.366445013807 0.635003394884 0.878742466032} Untitled_6::H5 419 -1 6 {} C 0.0 {0.413446516413 0.73192215851 0.945601982866} Untitled_6::C12 420 -1 6 {} C 0.0 {0.403589116626 0.818948307079 0.811016528057} Untitled_6::C13 421 -1 1 {} H 0.0 {0.398761604372 0.849843744089 0.760855328365} Untitled_6::H6 422 -1 6 {} C 0.0 {0.431976208003 0.854291490023 0.880282630971} Untitled_6::C14 423 -1 1 {} H 0.0 {0.452165167247 0.914452851486 0.879956226676} Untitled_6::H7 424 -1 6 {} C 0.0 {0.436670922884 0.808929791684 0.945503867362} Untitled_6::C15 425 -1 6 {} C 0.0 {0.424997174161 0.697494542508 0.0277702291468} Untitled_6::C16 426 -1 6 {} C 0.0 {0.467344061988 0.831830522418 0.0260626839029} Untitled_6::C17 427 -1 7 {} N 0.0 {0.460358589459 0.761620015797 0.0771386037047} Untitled_6::N2 428 -1 1 {} H 0.0 {0.410225526152 0.638761629661 0.0466899411423} Untitled_6::H8 429 -1 1 {} H 0.0 {0.490288945719 0.888582291634 0.0430682715649} Untitled_6::H9 430 -1 6 {} C 0.0 {0.483726752606 0.757492867139 0.161294161585} Untitled_6::C18 431 -1 1 {} H 0.0 {0.476895819654 0.637579221431 0.317652496722} Untitled_6::H10 432 -1 6 {} C 0.0 {0.472157991734 0.689451707293 0.203944677954} Untitled_6::C19 433 -1 1 {} H 0.0 {0.452622798635 0.636382609837 0.175175330876} Untitled_6::H11 434 -1 6 {} C 0.0 {0.485634219977 0.689916192467 0.283366857677} Untitled_6::C20 435 -1 6 {} C 0.0 {0.518352837506 0.822419956057 0.196677979915} Untitled_6::C21 436 -1 1 {} H 0.0 {0.534932673778 0.87284686356 0.161789549734} Untitled_6::H12 437 -1 6 {} C 0.0 {0.531597681793 0.822098263828 0.276162089655} Untitled_6::C22 438 -1 1 {} H 0.0 {0.558515050716 0.872244178107 0.304432820805} Untitled_6::H13 439 -1 6 {} C 0.0 {0.510080181002 0.757340310015 0.319458000668} Untitled_6::C23 440 -1 8 {} O 0.0 {0.511240856985 0.759558713353 0.403773588913} Untitled_6::O3 441 -1 6 {} C 0.0 {0.42841326492 0.769015662015 0.422264389164} Untitled_6::C24 442 -1 1 {} H 0.0 {0.267778584669 0.66248560051 0.469486296586} Untitled_6::H14 443 -1 6 {} C 0.0 {0.383587231472 0.705035287864 0.445918108974} Untitled_6::C25 444 -1 1 {} H 0.0 {0.411294301951 0.649192523218 0.455614961247} Untitled_6::H15 445 -1 6 {} C 0.0 {0.303177181611 0.713323268229 0.457027718172} Untitled_6::C26 446 -1 6 {} C 0.0 {0.394758519567 0.840701036652 0.411233230623} Untitled_6::C27 447 -1 1 {} H 0.0 {0.430297672496 0.890002839031 0.392560185602} Untitled_6::H16 448 -1 6 {} C 0.0 {0.31716613557 0.850545795663 0.42341099311} Untitled_6::C28 449 -1 1 {} H 0.0 {0.290720784074 0.90774740984 0.413137739988} Untitled_6::H17 450 -1 6 {} C 0.0 {0.270105156833 0.788196740311 0.449714184217} Untitled_6::C29 451 -1 6 {} C 0.0 {0.182866810816 0.810762687723 0.470261976943} Untitled_6::C30 452 -1 6 {} C 0.0 {0.120176589395 0.779717090313 0.402442062012} Untitled_6::C31 453 -1 6 {} C 0.0 {0.0620183556342 0.830518504011 0.37579909404} Untitled_6::C32 454 -1 1 {} H 0.0 {0.064438254229 0.852804522374 0.316305291136} Untitled_6::H19 455 -1 6 {} C 0.0 {0.122216626999 0.702274813754 0.371996463545} Untitled_6::C34 456 -1 1 {} H 0.0 {0.171613970019 0.66509147679 0.382343731996} Untitled_6::H20 457 -1 6 {} C 0.0 {0.0592342019069 0.673848613047 0.327036553509} Untitled_6::C35 458 -1 1 {} H 0.0 {0.0633701901972 0.616532023203 0.299430102918} Untitled_6::H21 459 -1 6 {} C 0.0 {0.991515427071 0.718779460357 0.317677479838} Untitled_6::C36 460 -1 8 {} O 0.0 {0.985914648738 0.777281614663 0.253635310817} Untitled_6::O4 461 -1 6 {} C 0.0 {0.0161660329383 0.741626459793 0.18107794182} Untitled_6::C37 462 -1 1 {} H 0.0 {0.0370936042098 0.560345780639 0.100002277199} Untitled_6::H22 463 -1 6 {} C 0.0 {0.00993118656286 0.659677571769 0.171374542601} Untitled_6::C38 464 -1 1 {} H 0.0 {0.979196132005 0.625213988546 0.214745224422} Untitled_6::H23 465 -1 6 {} C 0.0 {0.0424785612631 0.62308768507 0.107350664228} Untitled_6::C39 466 -1 6 {} C 0.0 {0.0525824827481 0.789724518824 0.124883011374} Untitled_6::C40 467 -1 1 {} H 0.0 {0.051554973967 0.852593621009 0.132263197135} Untitled_6::H24 468 -1 6 {} C 0.0 {0.0896937400303 0.757180982557 0.0599064896387} Untitled_6::C41 469 -1 1 {} H 0.0 {0.120926050455 0.793687867755 0.0188478314375} Untitled_6::H25 470 -1 6 {} C 0.0 {0.187163837492 0.910750892188 0.46586247914} Untitled_6::C44 471 -1 1 {} H 0.0 {0.129547568567 0.938404310618 0.477822234441} Untitled_6::H28 472 -1 1 {} H 0.0 {0.205270842091 0.927568815923 0.407578184304} Untitled_6::H29 473 -1 1 {} H 0.0 {0.230462755553 0.932355588677 0.507587327201} Untitled_6::H30 474 -1 6 {} C 0.0 {0.155917625886 0.774117152107 0.55087590091} Untitled_6::C45 475 -1 1 {} H 0.0 {0.15606934897 0.711557662876 0.544321438195} Untitled_6::H31 476 -1 1 {} H 0.0 {0.097511836541 0.791559486364 0.563970738889} Untitled_6::H32 477 -1 1 {} H 0.0 {0.19422587712 0.790526123661 0.5985188379} Untitled_6::H33 478 -1 7 {} N 0.0 {0.32587392133 0.0525449228157 0.591845121938} Untitled_6::N3 479 -1 6 {} C 0.0 {0.0855428078996 0.670842851341 0.0482687091064} Untitled_6::C43 480 -1 1 {} H 0.0 {0.348727366162 0.234476462222 0.533843021106} H_head 481 -1 1 {} H 0.0 {0.323871216545 0.114113343549 0.582154112671} H_tail 482 -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} {17.1728347296 17.1728347296 17.1728347296 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{17.1728347296 0 0} {0 17.1728347296 0} {0 0 17.1728347296}} {{0.0582315043349 0 0} {0 0.0582315043349 0} {0 0 0.0582315043349}} @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 8 3 0 1 2 0 0 1 4 0 0 1 5 4 0 0 6 4 0 1 7 6 0 0 8 6 0 1 9 2 0 0 10 0 0 0 11 9 0 0 12 10 0 0 13 8 0 0 14 13 0 0 15 13 0 0 16 13 0 0 19 17 0 1 24 19 0 1 18 17 0 0 17 16 0 1 20 16 0 1 21 20 0 0 22 20 0 1 23 22 0 0 24 22 0 1 25 19 0 0 26 24 0 0 27 25 0 0 27 26 0 0 28 25 0 0 29 26 0 0 34 31 0 0 34 32 0 1 39 34 0 1 33 32 0 0 32 30 0 1 35 30 0 1 36 35 0 0 37 35 0 1 38 37 0 0 39 37 0 1 40 39 0 0 41 40 0 0 45 42 0 0 45 43 0 1 50 45 0 1 44 43 0 0 43 41 0 1 46 41 0 1 47 46 0 0 48 46 0 1 49 48 0 0 50 48 0 1 51 50 0 0 52 51 0 0 54 53 0 0 53 52 0 1 55 52 0 1 56 55 0 0 57 55 0 1 58 57 0 0 59 57 0 1 60 59 0 0 61 60 0 0 65 62 0 0 65 63 0 1 64 63 0 0 63 61 0 1 66 61 0 1 67 66 0 0 68 66 0 1 69 68 0 0 70 51 0 0 71 70 0 0 72 70 0 0 73 70 0 0 30 27 0 0 74 51 0 0 75 74 0 0 76 74 0 0 77 74 0 0 78 9 0 0 78 10 0 0 79 65 0 0 79 68 0 0 83 81 0 0 83 82 0 1 88 83 0 1 82 80 0 1 84 80 0 1 85 84 0 0 86 84 0 1 87 86 0 0 88 86 0 1 89 82 0 0 90 80 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474 0 0 478 409 0 0 478 410 0 0 479 465 0 0 479 468 0 0 479 398 0 0 480 79 0 0 481 478 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 8 3 {0 0 0} 0 3 2 0 {0 0 1} 0 4 4 0 {0 0 1} 0 5 5 4 {0 0 -1} 0 6 6 4 {0 0 0} 0 7 7 6 {0 0 0} 0 8 8 6 {0 0 0} 0 9 9 2 {0 0 -1} 0 10 10 0 {0 0 0} 0 11 11 9 {-1 0 1} 0 12 12 10 {0 0 0} 0 13 13 8 {0 0 0} 0 14 14 13 {0 0 0} 0 15 15 13 {0 0 0} 0 16 16 13 {0 0 0} 0 17 19 17 {0 0 0} 0 18 24 19 {0 0 0} 0 19 18 17 {0 0 0} 0 20 17 16 {0 0 0} 0 21 20 16 {0 0 0} 0 22 21 20 {0 0 0} 0 23 22 20 {0 0 0} 0 24 23 22 {0 0 0} 0 25 24 22 {0 0 0} 0 26 25 19 {0 0 0} 0 27 26 24 {0 1 0} 0 28 27 25 {0 1 0} 0 29 27 26 {0 0 0} 0 30 28 25 {0 0 0} 0 31 29 26 {0 0 0} 0 32 34 31 {0 0 0} 0 33 34 32 {-1 0 0} 0 34 39 34 {1 0 0} 0 35 33 32 {0 0 0} 0 36 32 30 {0 0 0} 0 37 35 30 {0 0 0} 0 38 36 35 {0 0 0} 0 39 37 35 {0 0 0} 0 40 38 37 {0 0 0} 0 41 39 37 {0 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0 413 385 383 {0 0 0} 0 414 384 383 {0 0 0} 0 415 383 381 {0 0 0} 0 416 386 381 {0 0 0} 0 417 387 386 {0 0 0} 0 418 388 386 {0 0 0} 0 419 389 388 {0 0 0} 0 420 390 371 {0 0 0} 0 421 391 390 {0 0 0} 0 422 392 390 {0 0 0} 0 423 393 390 {0 0 0} 0 424 350 347 {0 0 0} 0 425 394 371 {0 0 0} 0 426 395 394 {-1 0 0} 0 427 396 394 {-1 0 0} 0 428 397 394 {0 0 0} 0 429 398 329 {0 0 0} 0 430 398 330 {0 0 0} 0 431 399 385 {0 0 0} 0 432 399 388 {0 0 0} 0 433 399 318 {0 0 0} 0 434 403 401 {0 0 0} 0 435 403 402 {0 0 0} 0 436 408 403 {0 0 0} 0 437 402 400 {0 0 0} 0 438 404 400 {0 0 0} 0 439 405 404 {0 0 0} 0 440 406 404 {0 0 0} 0 441 407 406 {0 0 0} 0 442 408 406 {0 0 0} 0 443 409 402 {0 -1 0} 0 444 410 400 {0 0 0} 0 445 411 409 {0 0 0} 0 446 412 410 {0 -1 0} 0 447 413 408 {0 0 0} 0 448 414 413 {0 0 0} 0 449 415 413 {0 0 0} 0 450 416 413 {0 0 0} 0 451 419 417 {0 0 0} 0 452 424 419 {0 0 0} 0 453 418 417 {0 0 0} 0 454 417 416 {0 0 0} 0 455 420 416 {0 0 0} 0 456 421 420 {0 0 0} 0 457 422 420 {0 0 0} 0 458 423 422 {0 0 0} 0 459 424 422 {0 0 0} 0 460 425 419 {0 0 -1} 0 461 426 424 {0 0 -1} 0 462 427 425 {0 0 0} 0 463 427 426 {0 0 0} 0 464 428 425 {0 0 0} 0 465 429 426 {0 0 0} 0 466 434 431 {0 0 0} 0 467 434 432 {0 0 0} 0 468 439 434 {0 0 0} 0 469 433 432 {0 0 0} 0 470 432 430 {0 0 0} 0 471 435 430 {0 0 0} 0 472 436 435 {0 0 0} 0 473 437 435 {0 0 0} 0 474 438 437 {0 0 0} 0 475 439 437 {0 0 0} 0 476 440 439 {0 0 0} 0 477 441 440 {0 0 0} 0 478 445 442 {0 0 0} 0 479 445 443 {0 0 0} 0 480 450 445 {0 0 0} 0 481 444 443 {0 0 0} 0 482 443 441 {0 0 0} 0 483 446 441 {0 0 0} 0 484 447 446 {0 0 0} 0 485 448 446 {0 0 0} 0 486 449 448 {0 0 0} 0 487 450 448 {0 0 0} 0 488 451 450 {0 0 0} 0 489 452 451 {0 0 0} 0 490 454 453 {0 0 0} 0 491 453 452 {0 0 0} 0 492 455 452 {0 0 0} 0 493 456 455 {0 0 0} 0 494 457 455 {0 0 0} 0 495 458 457 {0 0 0} 0 496 459 457 {1 0 0} 0 497 460 459 {0 0 0} 0 498 461 460 {-1 0 0} 0 499 465 462 {0 0 0} 0 500 465 463 {0 0 0} 0 501 464 463 {1 0 0} 0 502 463 461 {0 0 0} 0 503 466 461 {0 0 0} 0 504 467 466 {0 0 0} 0 505 468 466 {0 0 0} 0 506 469 468 {0 0 0} 0 507 470 451 {0 0 0} 0 508 471 470 {0 0 0} 0 509 472 470 {0 0 0} 0 510 473 470 {0 0 0} 0 511 430 427 {0 0 0} 0 512 474 451 {0 0 0} 0 513 475 474 {0 0 0} 0 514 476 474 {0 0 0} 0 515 477 474 {0 0 0} 0 516 478 409 {0 0 0} 0 517 478 410 {0 -1 0} 0 518 479 465 {0 0 0} 0 519 479 468 {0 0 0} 0 520 479 398 {0 0 -1} 0 521 480 79 {0 0 0} 0 522 481 478 {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 16:14:03} job.pid 4581 job.status finished job.finished {2025-07-25 21:54:02}