job.id 71 job.name kainite_100_twolayer_S_0.02_D2_700_accurate_real_211_e5 job.description { } job.status pending job.submitted {2023-05-25 08:36:06} job.started {0000-00-00 00:00:00} job.finished {0000-00-00 00:00:00} job.queue 1 job.errormsg {} job.pid 0 job.userid 2 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 32 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user Administrator} 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 = $::job::id AND item = 'forcefield_local'"]] if {[::workspace eval {info exists __fffile}]} { package require MD::FF ::MD::FF ::FF ::FF configure -silent 1 if {$ff_local != ""} { # Load a local forcefield set fname [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_file'"]] if {[string range $fname 0 0] == "\{"} { set fname [join $fname] } set fdata [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_content'"]] if {[string range $fdata 0 0] == "\{"} { set fdata [join $fdata] } # See if this is base64 encoded if {![catch {set decode64_data [::base64::decode $fdata]}]} { # Succesfully decoded from base64 set fdata $decode64_data unset decode64_data } set fd [open $fname "w"] puts -nonewline $fd $fdata close $fd ::FF readFF [file join [pwd] $fname] ::FF configure -forcefield $ff_local # Update the workspace for sub-jobs if any ::workspace eval [list set __fffile [::FF fffile]] ::workspace eval [list set __ff $ff_local] } else { # Setup a forcefield from Forcefield.kit set __fffile [::workspace eval {set __fffile}] ::FF readFF $__fffile set __ff [::workspace eval {set __ff}] ::FF configure -forcefield $__ff } set ::FF ::FF set fdata "" # On old JS the ff_file_content might not be available catch {set fdata [::FF ff_file_content]} if {$fdata != ""} { set ffmd5 [::md5::md5 -hex $fdata] unset fdata set cur_ff [::FF cget -forcefield] set cur_file [::FF fffile] puts "\nForcefield set to: $cur_ff\n File: $cur_file \t md5 sum: $ffmd5\n" } } # # The stages, ignoring everything else like the flowchart # set ok 0 set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND LOWER(item) = 'flowchart'"] 0]] if {[string length $tmp] > 2} { foreach {item data} $tmp { switch $item { "StageHandler" { ::MD::Stage::Handler stageHandler -workspace ::workspace stageHandler fromString $data set ok 1 } } } } else { # No flowchart, but maybe a stagehandler... set data [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND LOWER(item) = 'stagehandler'"] 0]] if {[string length $data] > 2} { ::MD::Stage::Handler stageHandler -workspace ::workspace stageHandler fromString $data set ok 1 } } unset -nocomplain tmp if {!$ok} { error "Could not find the stage information!" } # # Other tools that we need # ::MD::TaskManager taskmanager if {[file exists Job.xml]} { file delete -force Job.xml } ::MD::Results::Handler Results -file Job.xml # # Finally, do the real work # set stage [stageHandler getInitialStage] $stage configure -workspace ::workspace -workingdirectory [pwd] $stage run 0 # # And save any unsaved results # Results save # # Write down the final workspace if this job was started by another # if {$::job::parent > 0} { set fd [open "final_workspace.txt" "w"] puts $fd [::workspace toString] close $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-vasp6api-stage-66a29fad-63ca-4ccd-8a44-dd850db90daf MD::VASP6api::Batch ::MD::VASP6api::Stage { Base { Class ::MD::VASP6api::Stage Version 1.2 Id md-vasp6api-stage-66a29fad-63ca-4ccd-8a44-dd850db90daf Options {-system {$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 {2 1 1} ActualKSpacings {0.327 0.391 0.182} 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 2 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} 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 700 encutGW {} encut_nmr {} engine standard explicitKPoints 0 extrainput {} file_return Normal fixcharg 0 functional {Density functional} gwr_nomega 16 gwr_sigma 0.1 gwr_tempmode {T = 0K (systems with band gap)} hybrid_functional HSE06 ibrion -1 icharg {Atomic charge densities} images 3 increase_encut 0 indepParticleApprox_TimeEv 0 initialDimerDir {} iniwav {Random numbers} involveMLFF_MD 0 isif {} ismear Gaussian ispin 0 istart 0 isym {} iwave {from scratch} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set spacing between k-points} kSpacing 0.4 kblock {} kpoints {} lEoF 0 l_parameter {} laechg 0 lcharg 0 ldapu {Standard LDA or GGA} lefg 0 lelf 0 lepsilon 0 lhyperfine 0 lmaxHF {lmax = 4} lmaxaeGW {full shape up to lmax = 4} lmaxmp2 {up to lmax = 2} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Real space} lscalapack 0 lsol 0 lspectral 1 ltmp2_nomega 6 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism {Defined by model} maxbandpoints 40 maxmem {} meta-GGA revTPSS modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 4 nkxmult 1 nky 4 nkymult 1 nkz 4 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 0 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 17 Cl 1 H 19 {K sv} 12 Mg 16 S}} potim {} prec Accurate precision Accurate precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 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 kainite_100_twolayer_S_0.02_D2_700_accurate_real_211_e5 tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.5308346667178951 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals {DFT-D2 forcefield (Grimme)} 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 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 {} nsteps 800 paircorrdistance 16.0 paircorrslots 256 pmass {} relaxalgo {Conjugate Gradient} relaxatompos 1 relaxatoms 1 relaxcell 0 relaxvolume 0 restart_md {} restart_md_prefix {} strain 0.01 strains 0.005 temperature 298.0 time 120.0 timestep 4.0 trjfile trajectory.data trjfrequency 1 use_wavecars 0 version 6 yinatoms {} yinyang 0 } } md-stage-start-9e72fe22-1595-4327-8855-0b4436ca1b5e {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-9e72fe22-1595-4327-8855-0b4436ca1b5e Options {-description {Replace this with a description of this flowchart!} -summary {A one-line summary of this flowchart!} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } } Connections { md-stage-start-9e72fe22-1595-4327-8855-0b4436ca1b5e,md-vasp6api-stage-66a29fad-63ca-4ccd-8a44-dd850db90daf 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 2.7.1 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 E:/MD/Databases/MedeA.db array ::Units {scalar energy kJ/mol} object ::system {::System {@Title Kainite_XRD_1.cif_P1 (1 0 0) surface @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 12 {} {0.739189982751 0.5 0.525330171641} Mg1 1 0.0 1 12 {} {0.238463255337 0 0.51987018865} Mg2 2 0.0 1 12 {} {0.509777623619 0.239613411618 0.522825862351} Mg3 3 0.0 1 12 {} {0.509777623619 0.760386588382 0.522825862351} Mg4 4 0.0 1 16 {} {0.756390667916 0.325623957176 0.573987225824} S1 5 0.0 1 16 {} {0.756390667916 0.674376042824 0.573987225824} S2 6 0.0 1 16 {} {0.247546577026 0.170325019374 0.572784819802} S3 7 0.0 1 16 {} {0.247546577026 0.829674980626 0.572784819802} S4 8 0.0 1 8 {} {0.179063910987 0.246547522627 0.555260557913} O1 9 0.0 1 8 {} {0.179063910987 0.753452477373 0.555260557913} O2 10 0.0 1 8 {} {0.677207740213 0.251649530407 0.558149705826} O3 11 0.0 1 8 {} {0.677207740213 0.748350469593 0.558149705826} O4 12 0.0 1 8 {} {0.897570706695 0.324134780446 0.555798931694} O5 13 0.0 1 8 {} {0.897570706695 0.675865219554 0.555798931694} O6 14 0.0 1 8 {} {0.681160939876 0.403255084569 0.559733320233} O7 15 0.0 1 8 {} {0.681160939876 0.596744915431 0.559733320233} O8 16 0.0 1 8 {} {0.173554309047 0.0951616624746 0.554679482477} O9 17 0.0 1 8 {} {0.173554309047 0.904838337525 0.554679482477} O10 18 0.0 1 8 {} {0.395062580202 0.170411126357 0.559489684186} O11 19 0.0 1 8 {} {0.395062580202 0.829588873643 0.559489684186} O12 20 0.0 1 8 {} {0.763851649197 0.323991177125 0.615807342837} O13 21 0.0 1 8 {} {0.763851649197 0.676008822875 0.615807342837} O14 22 0.0 1 8 {} {0.235034592022 0.168553464423 0.614425189467} O15 23 0.0 1 8 {} {0.235034592022 0.831446535577 0.614425189467} O16 24 0.0 1 8 {} {0.43391716002 0 0.543495884649} O17 25 0.0 1 8 {} {0.416561659477 0.351273396554 0.540719498783} O18 26 0.0 1 8 {} {0.416561659477 0.648726603446 0.540719498783} O19 27 0.0 1 8 {} {0.917458492531 0.14500338816 0.537022929884} O20 28 0.0 1 8 {} {0.917458492531 0.85499661184 0.537022929884} O21 29 0.0 1 1 {} {0.441222328017 0 0.571555667922} H1 30 0.0 1 1 {} {0.527875598659 0 0.533274750975} H2 31 0.0 1 1 {} {0.333606006557 0.334561911308 0.555561471256} H5 32 0.0 1 1 {} {0.333606006557 0.665438088692 0.555561471256} H6 33 0.0 1 1 {} {0.487975446832 0.376835468879 0.55759090524} H7 34 0.0 1 1 {} {0.487975446832 0.623164531121 0.55759090524} H8 35 0.0 1 1 {} {0.8523441586 0.161955609192 0.557479066411} H9 36 0.0 1 1 {} {0.8523441586 0.838044390808 0.557479066411} H10 37 0.0 1 1 {} {0.000869194413073 0.11686155577 0.548978995783} H11 38 0.0 1 1 {} {0.000869194413073 0.88313844423 0.548978995783} H12 39 0.0 1 19 {} {0.832613444696 0.5 0.0444880141516} K1 40 0.0 1 19 {} {0.466943228571 0.5 0.117552904787} K2 41 0.0 1 19 {} {0.576852758938 0.818860523635 0.126266026003} K3 42 0.0 1 19 {} {0.576852758938 0.181139476365 0.126266026003} K4 43 0.0 1 12 {} {0.921288918722 0.757044582666 0.0918040833212} Mg5 44 0.0 1 12 {} {0.921288918722 0.242955417334 0.0918040833212} Mg6 45 0.0 1 12 {} {0.123901350615 0.754266589105 0.231712805723} Mg7 46 0.0 1 12 {} {0.123901350615 0.245733410895 0.231712805723} Mg8 47 0.0 1 16 {} {0.87960127231 0.832082027601 0.176370577713} S5 48 0.0 1 16 {} {0.87960127231 0.167917972399 0.176370577713} S6 49 0.0 1 16 {} {0.385786156124 0.670761965524 0.171290079424} S7 50 0.0 1 16 {} {0.385786156124 0.329238034476 0.171290079424} S8 51 0.0 1 17 {} {0.127865594143 0.5 0.0974884374144} Cl4 52 0.0 1 17 {} {0.776509109424 0.5 0.144098704912} Cl5 53 0.0 1 17 {} {0.282932100634 0.880416727454 0.106720160339} Cl6 54 0.0 1 17 {} {0.282932100634 0.119583272546 0.106720160339} Cl7 55 0.0 1 8 {} {0.474158306916 0.737197454328 0.188625640221} O22 56 0.0 1 8 {} {0.474158306916 0.262802545672 0.188625640221} O23 57 0.0 1 8 {} {0.969714543886 0.762029346248 0.188066343878} O24 58 0.0 1 8 {} {0.969714543886 0.237970653752 0.188066343878} O25 59 0.0 1 8 {} {0.736400169698 0.821443880361 0.190133105307} O26 60 0.0 1 8 {} {0.736400169698 0.178556119639 0.190133105307} O27 61 0.0 1 8 {} {0.941405507578 0.913045222659 0.188913540287} O28 62 0.0 1 8 {} {0.941405507578 0.0869547773408 0.188913540287} O29 63 0.0 1 8 {} {0.429064445577 0.587963276598 0.1863807154} O30 64 0.0 1 8 {} {0.429064445577 0.412036723402 0.1863807154} O31 65 0.0 1 8 {} {0.23609684707 0.689167795716 0.180278650715} O32 66 0.0 1 8 {} {0.23609684707 0.310832204284 0.180278650715} O33 67 0.0 1 8 {} {0.875244569603 0.836612195364 0.132341754098} O34 68 0.0 1 8 {} {0.875244569603 0.163387804636 0.132341754098} O35 69 0.0 1 8 {} {0.406309582182 0.670682259912 0.128434389954} O36 70 0.0 1 8 {} {0.406309582182 0.329317740088 0.128434389954} O37 71 0.0 1 8 {} {0.178157411224 0.5 0.202533801315} O38 72 0.0 1 8 {} {0.807411613241 0.652827580983 0.0938254041899} O39 73 0.0 1 8 {} {0.807411613241 0.347172419017 0.0938254041899} O40 74 0.0 1 8 {} {0.210852621532 0.862858156578 0.207122064686} O41 75 0.0 1 8 {} {0.210852621532 0.137141843422 0.207122064686} O42 76 0.0 1 8 {} {0.735538211021 0.643759989852 0.212224999415} O43 77 0.0 1 8 {} {0.735538211021 0.356240010148 0.212224999415} O44 78 0.0 1 8 {} {0.0795088065698 0.687563802066 0.115312330853} O45 79 0.0 1 8 {} {0.0795088065698 0.312436197934 0.115312330853} O46 80 0.0 1 8 {} {0.287899515834 0.5 0.0202075435245} O47 81 0.0 1 1 {} {0.161106540591 0.5 0.174743639701} H15 82 0.0 1 1 {} {0.0874313701385 0.5 0.215174802481} H16 83 0.0 1 1 {} {0.719262245798 0.646897513959 0.0779784802586} H17 84 0.0 1 1 {} {0.719262245798 0.353102486041 0.0779784802586} H18 85 0.0 1 1 {} {0.806202523505 0.608417003534 0.11413766406} H19 86 0.0 1 1 {} {0.806202523505 0.391582996466 0.11413766406} H20 87 0.0 1 1 {} {0.267473806929 0.84896594172 0.184523224038} H21 88 0.0 1 1 {} {0.267473806929 0.15103405828 0.184523224038} H22 89 0.0 1 1 {} {0.127281936471 0.891931274905 0.197460474108} H23 90 0.0 1 1 {} {0.127281936471 0.108068725095 0.197460474108} H24 91 0.0 1 1 {} {0.8362394915 0.652666371264 0.212564126069} H25 92 0.0 1 1 {} {0.8362394915 0.347333628736 0.212564126069} H26 93 0.0 1 1 {} {0.715763326125 0.602846045628 0.192039042337} H27 94 0.0 1 1 {} {0.715763326125 0.397153954372 0.192039042337} H28 95 0.0 1 1 {} {0.0764007716612 0.626129908539 0.113153341334} H29 96 0.0 1 1 {} {0.0764007716612 0.373870091461 0.113153341334} H30 97 0.0 1 1 {} {0.131263579843 0.697818843164 0.14029264363} H31 98 0.0 1 1 {} {0.131263579843 0.302181156836 0.14029264363} H32 99 0.0 1 1 {} {0.255316457417 0.5 0.0473184454831} H33 100 0.0 1 1 {} {0.389666139763 0.5 0.0206637949155} H34 101 0.0 1 19 {} {0.999798554313 0 0.117813191616} K5 102 0.0 1 19 {} {0.736727328946 0 0.343730875154} K6 103 0.0 1 19 {} {0.877534106824 0.5 0.413061774709} K7 104 0.0 1 19 {} {0.350751210385 0 0.409809688603} K8 105 0.0 1 19 {} {0.355049251143 0 0.0363006075413} K9 106 0.0 1 19 {} {0.247775556121 0.5 0.338579664024} K10 107 0.0 1 19 {} {0.461186047243 0.311199940635 0.412864940338} K11 108 0.0 1 19 {} {0.461186047243 0.688800059365 0.412864940338} K12 109 0.0 1 19 {} {0.287145705217 0.313386294593 0.05833241739} K13 110 0.0 1 19 {} {0.287145705217 0.686613705407 0.05833241739} K14 111 0.0 1 19 {} {0.170293531537 0.800931462554 0.348696840945} K15 112 0.0 1 19 {} {0.170293531537 0.199068537446 0.348696840945} K16 113 0.0 1 12 {} {0.88015801083 0 0.233430437414} Mg9 114 0.0 1 12 {} {0.381004501947 0.5 0.229463443572} Mg10 115 0.0 1 12 {} {0.810014647739 0.254883310763 0.3789403875} Mg11 116 0.0 1 12 {} {0.810014647739 0.745116689237 0.3789403875} Mg12 117 0.0 1 12 {} {0.0171041130719 0.257252792006 0.519301499849} Mg13 118 0.0 1 12 {} {0.0171041130719 0.742747207994 0.519301499849} Mg14 119 0.0 1 12 {} {0.61872473639 0.745732427503 0.233299276068} Mg15 120 0.0 1 12 {} {0.61872473639 0.254267572497 0.233299276068} Mg16 121 0.0 1 16 {} {0.761372494516 0.331707771604 0.464765550698} S9 122 0.0 1 16 {} {0.761372494516 0.668292228396 0.464765550698} S10 123 0.0 1 16 {} {0.869453854546 0.827766558206 0.285913934408} S11 124 0.0 1 16 {} {0.869453854546 0.172233441794 0.285913934408} S12 125 0.0 1 16 {} {0.266384442351 0.170990292186 0.461230006376} S13 126 0.0 1 16 {} {0.266384442351 0.829009707814 0.461230006376} S14 127 0.0 1 16 {} {0.36333416433 0.670304794787 0.284000664033} S15 128 0.0 1 16 {} {0.36333416433 0.329695205213 0.284000664033} S16 129 0.0 1 17 {} {0.0189817001035 0 0.392108400603} Cl8 130 0.0 1 17 {} {0.67397322671 0 0.0562982217497} Cl9 131 0.0 1 17 {} {0.586516241359 0.5 0.345593986784} Cl10 132 0.0 1 17 {} {0.664285933538 0 0.433401688966} Cl11 133 0.0 1 17 {} {0.0412562462221 0 0.0274583673221} Cl12 134 0.0 1 17 {} {0.933486585987 0.5 0.300507218616} Cl13 135 0.0 1 17 {} {0.161288780212 0.387893712675 0.40787356417} Cl14 136 0.0 1 17 {} {0.161288780212 0.612106287325 0.40787356417} Cl15 137 0.0 1 17 {} {0.583803186145 0.368264166815 0.0374469923827} Cl16 138 0.0 1 17 {} {0.583803186145 0.631735833185 0.0374469923827} Cl17 139 0.0 1 17 {} {0.458198021796 0.887657019898 0.331294080429} Cl18 140 0.0 1 17 {} {0.458198021796 0.112342980102 0.331294080429} Cl19 141 0.0 1 8 {} {0.363176595495 0.233408276919 0.477869730614} O48 142 0.0 1 8 {} {0.363176595495 0.766591723081 0.477869730614} O49 143 0.0 1 8 {} {0.284750477547 0.741305245015 0.266924453222} O50 144 0.0 1 8 {} {0.284750477547 0.258694754985 0.266924453222} O51 145 0.0 1 8 {} {0.857207641392 0.264238933462 0.475870567638} O52 146 0.0 1 8 {} {0.857207641392 0.735761066538 0.475870567638} O53 147 0.0 1 8 {} {0.7840610559 0.758507332783 0.270031776166} O54 148 0.0 1 8 {} {0.7840610559 0.241492667217 0.270031776166} O55 149 0.0 1 8 {} {0.618217527639 0.315533325137 0.477513443347} O56 150 0.0 1 8 {} {0.618217527639 0.684466674863 0.477513443347} O57 151 0.0 1 8 {} {0.0155580089308 0.817743264005 0.272520633176} O58 152 0.0 1 8 {} {0.0155580089308 0.182256735995 0.272520633176} O59 153 0.0 1 8 {} {0.812564661805 0.414294909735 0.479243981744} O60 154 0.0 1 8 {} {0.812564661805 0.585705090265 0.479243981744} O61 155 0.0 1 8 {} {0.81302675498 0.909348895656 0.27028896281} O62 156 0.0 1 8 {} {0.81302675498 0.0906511043437 0.27028896281} O63 157 0.0 1 8 {} {0.299041589703 0.0864231276783 0.476071552298} O64 158 0.0 1 8 {} {0.299041589703 0.913576872322 0.476071552298} O65 159 0.0 1 8 {} {0.306764438035 0.590669184235 0.265675734535} O66 160 0.0 1 8 {} {0.306764438035 0.409330815765 0.265675734535} O67 161 0.0 1 8 {} {0.119039386205 0.19513185859 0.470578868063} O68 162 0.0 1 8 {} {0.119039386205 0.80486814141 0.470578868063} O69 163 0.0 1 8 {} {0.512949021246 0.679060618063 0.273186025054} O70 164 0.0 1 8 {} {0.512949021246 0.320939381937 0.273186025054} O71 165 0.0 1 8 {} {0.761417340059 0.338823428184 0.420634444989} O72 166 0.0 1 8 {} {0.761417340059 0.661176571816 0.420634444989} O73 167 0.0 1 8 {} {0.862633491203 0.83102153648 0.328372036718} O76 168 0.0 1 8 {} {0.862633491203 0.16897846352 0.328372036718} O77 169 0.0 1 8 {} {0.284109361477 0.16982085435 0.418177142741} O78 170 0.0 1 8 {} {0.284109361477 0.83017914565 0.418177142741} O79 171 0.0 1 8 {} {0.344952305089 0.665675772109 0.325802950315} O82 172 0.0 1 8 {} {0.344952305089 0.334324227891 0.325802950315} O83 173 0.0 1 8 {} {0.041656839127 0 0.492282883251} O84 174 0.0 1 8 {} {0.570942730247 0.5 0.255806234876} O85 175 0.0 1 8 {} {0.68283875647 0 0.208875771408} O86 176 0.0 1 8 {} {0.0795015744049 0 0.250124671286} O87 177 0.0 1 8 {} {0.547432200406 0.5 0.500072089493} O88 178 0.0 1 8 {} {0.939489127583 0.5 0.547336163226} O89 179 0.0 1 8 {} {0.657663383907 0.171059505737 0.393389277115} O90 180 0.0 1 8 {} {0.657663383907 0.828940494263 0.393389277115} O91 181 0.0 1 8 {} {0.058960305484 0.183653464795 0.0566637344487} O92 182 0.0 1 8 {} {0.058960305484 0.816346535205 0.0566637344487} O93 183 0.0 1 8 {} {0.95614210423 0.668214427028 0.351620092832} O94 184 0.0 1 8 {} {0.95614210423 0.331785572972 0.351620092832} O95 185 0.0 1 8 {} {0.0860148919214 0.374994093469 0.498596492399} O96 186 0.0 1 8 {} {0.0860148919214 0.625005906531 0.498596492399} O97 187 0.0 1 8 {} {0.545044669727 0.862025020269 0.249177961478} O98 188 0.0 1 8 {} {0.545044669727 0.137974979731 0.249177961478} O99 189 0.0 1 8 {} {0.62202475103 0.135527647629 0.501423890913} O100 190 0.0 1 8 {} {0.62202475103 0.864472352371 0.501423890913} O101 191 0.0 1 8 {} {0.0470975049178 0.636781246468 0.244689064503} O102 192 0.0 1 8 {} {0.0470975049178 0.363218753532 0.244689064503} O103 193 0.0 1 8 {} {0.962541754671 0.188914777637 0.405561732983} O104 194 0.0 1 8 {} {0.962541754671 0.811085222363 0.405561732983} O105 195 0.0 1 8 {} {0.756698747691 0.197409867421 0.0568934534574} O106 196 0.0 1 8 {} {0.756698747691 0.802590132579 0.0568934534574} O107 197 0.0 1 8 {} {0.659462993971 0.68701447301 0.345227824951} O108 198 0.0 1 8 {} {0.659462993971 0.31298552699 0.345227824951} O109 199 0.0 1 8 {} {0.558927168602 0 0.137320526822} O110 200 0.0 1 8 {} {0.174171379039 0 0.318013234277} O111 201 0.0 1 8 {} {0.446343854396 0.5 0.426242758831} O112 202 0.0 1 1 {} {0.0277820164573 0 0.464342172599} H35 203 0.0 1 1 {} {0.573665245058 0.5 0.284692461003} H36 204 0.0 1 1 {} {0.950509884713 0 0.504486063133} H37 205 0.0 1 1 {} {0.66803331191 0.5 0.24797968507} H38 206 0.0 1 1 {} {0.648699376582 0 0.181960807969} H39 207 0.0 1 1 {} {0.11175343747 0 0.278586907477} H40 208 0.0 1 1 {} {0.517658969118 0.5 0.472847263366} H41 209 0.0 1 1 {} {0.943937403284 0.5 0.575477500716} H42 210 0.0 1 1 {} {0.598978908215 0 0.224775468906} H43 211 0.0 1 1 {} {0.1655528981 0 0.235476784766} H44 212 0.0 1 1 {} {0.463460154827 0.5 0.515751172597} H45 213 0.0 1 1 {} {0.0346459711879 0.5 0.537767530727} H46 214 0.0 1 1 {} {0.586504185618 0.154993381711 0.373744548433} H47 215 0.0 1 1 {} {0.586504185618 0.845006618289 0.373744548433} H48 216 0.0 1 1 {} {0.137732134152 0.161575301626 0.0733837789088} H49 217 0.0 1 1 {} {0.137732134152 0.838424698374 0.0733837789088} H50 218 0.0 1 1 {} {0.0280235662031 0.646563242893 0.370759768257} H51 219 0.0 1 1 {} {0.0280235662031 0.353436757107 0.370759768257} H52 220 0.0 1 1 {} {0.667969906143 0.122243340518 0.410754228619} H53 221 0.0 1 1 {} {0.667969906143 0.877756659482 0.410754228619} H54 222 0.0 1 1 {} {0.0329076001446 0.133380531358 0.0412153721457} H55 223 0.0 1 1 {} {0.0329076001446 0.866619468642 0.0412153721457} H56 224 0.0 1 1 {} {0.927776307765 0.620199066653 0.33581488693} H57 225 0.0 1 1 {} {0.927776307765 0.379800933347 0.33581488693} H58 226 0.0 1 1 {} {0.131160163725 0.370940038252 0.473167285135} H59 227 0.0 1 1 {} {0.131160163725 0.629059961748 0.473167285135} H60 228 0.0 1 1 {} {0.492665261518 0.863438262681 0.274369668173} H61 229 0.0 1 1 {} {0.492665261518 0.136561737319 0.274369668173} H62 230 0.0 1 1 {} {0.993499060852 0.399651598924 0.493324035569} H63 231 0.0 1 1 {} {0.993499060852 0.600348401076 0.493324035569} H64 232 0.0 1 1 {} {0.634362639526 0.888750562395 0.2563809472} H65 233 0.0 1 1 {} {0.634362639526 0.111249437605 0.2563809472} H66 234 0.0 1 1 {} {0.722669429537 0.145276835437 0.502018662376} H67 235 0.0 1 1 {} {0.722669429537 0.854723164563 0.502018662376} H68 236 0.0 1 1 {} {0.984050960703 0.619092594945 0.265692948585} H69 237 0.0 1 1 {} {0.984050960703 0.380907405055 0.265692948585} H70 238 0.0 1 1 {} {0.603064290718 0.100022219309 0.479039824396} H71 239 0.0 1 1 {} {0.603064290718 0.899977780691 0.479039824396} H72 240 0.0 1 1 {} {0.136770800787 0.608540394533 0.251520973455} H73 241 0.0 1 1 {} {0.136770800787 0.391459605467 0.251520973455} H74 242 0.0 1 1 {} {0.967460855557 0.127821105072 0.402732679859} H75 243 0.0 1 1 {} {0.967460855557 0.872178894928 0.402732679859} H76 244 0.0 1 1 {} {0.741754591251 0.138471138535 0.049468621953} H77 245 0.0 1 1 {} {0.741754591251 0.861528861465 0.049468621953} H78 246 0.0 1 1 {} {0.645578104195 0.626001645729 0.346935038322} H79 247 0.0 1 1 {} {0.645578104195 0.373998354271 0.346935038322} H80 248 0.0 1 1 {} {0.0100180891483 0.200327676998 0.431015367538} H81 249 0.0 1 1 {} {0.0100180891483 0.799672323002 0.431015367538} H82 250 0.0 1 1 {} {0.700694889774 0.233983265664 0.0400829470992} H83 251 0.0 1 1 {} {0.700694889774 0.766016734336 0.0400829470992} H84 252 0.0 1 1 {} {0.623517956889 0.70192568373 0.31959727565} H85 253 0.0 1 1 {} {0.623517956889 0.29807431627 0.31959727565} H86 254 0.0 1 1 {} {0.595284013368 0 0.110075159324} H87 255 0.0 1 1 {} {0.125616708257 0 0.343716637329} H88 256 0.0 1 1 {} {0.485102741649 0.5 0.399795197438} H89 257 0.0 1 1 {} {0.457336785676 0 0.134987958622} H90 258 0.0 1 1 {} {0.275450801485 0 0.321753141906} H91 259 0.0 1 1 {} {0.344558145718 0.5 0.423989246326} H92 260 0.0 1 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {9.60183 16.0556 34.5 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.60183 0 0} {0 16.0556 0} {0 0 34.5}} {{0.10414681368 0 0} {0 0.062283564613 0} {0 0 0.0289855072464}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 14 0 0 0 15 0 0 0 153 0 0 0 154 0 0 0 177 0 0 0 178 0 0 0 16 1 0 0 17 1 0 0 24 1 0 0 157 1 0 0 158 1 0 0 173 1 0 0 10 2 0 0 18 2 0 0 25 2 0 0 141 2 0 0 149 2 0 0 189 2 0 0 11 3 0 0 19 3 0 0 26 3 0 0 142 3 0 0 150 3 0 0 190 3 0 0 10 4 0 0 12 4 0 0 14 4 0 0 20 4 0 0 11 5 0 0 13 5 0 0 15 5 0 0 21 5 0 0 8 6 0 0 16 6 0 0 18 6 0 0 22 6 0 0 9 7 0 0 17 7 0 0 19 7 0 0 23 7 0 0 117 8 0 0 118 9 0 0 117 12 0 0 118 13 0 0 29 24 0 0 30 24 0 0 31 25 0 0 33 25 0 0 32 26 0 0 34 26 0 0 35 27 0 0 37 27 0 0 117 27 0 0 36 28 0 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183 0 0 224 183 0 0 219 184 0 0 225 184 0 0 226 185 0 0 230 185 0 0 227 186 0 0 231 186 0 0 228 187 0 0 232 187 0 0 229 188 0 0 233 188 0 0 234 189 0 0 238 189 0 0 235 190 0 0 239 190 0 0 236 191 0 0 240 191 0 0 237 192 0 0 241 192 0 0 242 193 0 0 248 193 0 0 243 194 0 0 249 194 0 0 244 195 0 0 250 195 0 0 245 196 0 0 251 196 0 0 246 197 0 0 252 197 0 0 247 198 0 0 253 198 0 0 254 199 0 0 257 199 0 0 255 200 0 0 258 200 0 0 256 201 0 0 259 201 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 14 0 {0 0 0} 0 1 15 0 {0 0 0} 0 2 153 0 {0 0 0} 0 3 154 0 {0 0 0} 0 4 177 0 {0 0 0} 0 5 178 0 {0 0 0} 0 6 16 1 {0 0 0} 0 7 17 1 {0 1 0} 0 8 24 1 {0 0 0} 0 9 157 1 {0 0 0} 0 10 158 1 {0 1 0} 0 11 173 1 {0 0 0} 0 12 10 2 {0 0 0} 0 13 18 2 {0 0 0} 0 14 25 2 {0 0 0} 0 15 141 2 {0 0 0} 0 16 149 2 {0 0 0} 0 17 189 2 {0 0 0} 0 18 11 3 {0 0 0} 0 19 19 3 {0 0 0} 0 20 26 3 {0 0 0} 0 21 142 3 {0 0 0} 0 22 150 3 {0 0 0} 0 23 190 3 {0 0 0} 0 24 10 4 {0 0 0} 0 25 12 4 {0 0 0} 0 26 14 4 {0 0 0} 0 27 20 4 {0 0 0} 0 28 11 5 {0 0 0} 0 29 13 5 {0 0 0} 0 30 15 5 {0 0 0} 0 31 21 5 {0 0 0} 0 32 8 6 {0 0 0} 0 33 16 6 {0 0 0} 0 34 18 6 {0 0 0} 0 35 22 6 {0 0 0} 0 36 9 7 {0 0 0} 0 37 17 7 {0 0 0} 0 38 19 7 {0 0 0} 0 39 23 7 {0 0 0} 0 40 117 8 {0 0 0} 0 41 118 9 {0 0 0} 0 42 12 117 {1 0 0} 0 43 13 118 {1 0 0} 0 44 29 24 {0 0 0} 0 45 30 24 {0 0 0} 0 46 31 25 {0 0 0} 0 47 33 25 {0 0 0} 0 48 32 26 {0 0 0} 0 49 34 26 {0 0 0} 0 50 35 27 {0 0 0} 0 51 27 37 {1 0 0} 0 52 27 117 {1 0 0} 0 53 36 28 {0 0 0} 0 54 28 38 {1 0 0} 0 55 28 118 {1 0 0} 0 56 40 39 {0 0 0} 0 57 72 39 {0 0 0} 0 58 73 39 {0 0 0} 0 59 137 39 {0 0 0} 0 60 138 39 {0 0 0} 0 61 52 40 {0 0 0} 0 62 63 40 {0 0 0} 0 63 64 40 {0 0 0} 0 64 69 40 {0 0 0} 0 65 70 40 {0 0 0} 0 66 109 40 {0 0 0} 0 67 110 40 {0 0 0} 0 68 43 41 {0 0 0} 0 69 53 41 {0 0 0} 0 70 55 41 {0 0 0} 0 71 59 41 {0 0 0} 0 72 67 41 {0 0 0} 0 73 69 41 {0 0 0} 0 74 110 41 {0 0 0} 0 75 196 41 {0 0 0} 0 76 41 199 {0 1 0} 0 77 44 42 {0 0 0} 0 78 54 42 {0 0 0} 0 79 56 42 {0 0 0} 0 80 60 42 {0 0 0} 0 81 68 42 {0 0 0} 0 82 70 42 {0 0 0} 0 83 109 42 {0 0 0} 0 84 195 42 {0 0 0} 0 85 199 42 {0 0 0} 0 86 67 43 {0 0 0} 0 87 72 43 {0 0 0} 0 88 43 78 {1 0 0} 0 89 43 182 {1 0 0} 0 90 196 43 {0 0 0} 0 91 68 44 {0 0 0} 0 92 73 44 {0 0 0} 0 93 44 79 {1 0 0} 0 94 44 181 {1 0 0} 0 95 195 44 {0 0 0} 0 96 57 45 {1 0 0} 0 97 74 45 {0 0 0} 0 98 143 45 {0 0 0} 0 99 151 45 {0 0 0} 0 100 191 45 {0 0 0} 0 101 58 46 {1 0 0} 0 102 75 46 {0 0 0} 0 103 144 46 {0 0 0} 0 104 152 46 {0 0 0} 0 105 192 46 {0 0 0} 0 106 57 47 {0 0 0} 0 107 59 47 {0 0 0} 0 108 61 47 {0 0 0} 0 109 67 47 {0 0 0} 0 110 58 48 {0 0 0} 0 111 60 48 {0 0 0} 0 112 62 48 {0 0 0} 0 113 68 48 {0 0 0} 0 114 55 49 {0 0 0} 0 115 63 49 {0 0 0} 0 116 65 49 {0 0 0} 0 117 69 49 {0 0 0} 0 118 56 50 {0 0 0} 0 119 64 50 {0 0 0} 0 120 66 50 {0 0 0} 0 121 70 50 {0 0 0} 0 122 53 105 {0 1 0} 0 123 105 54 {0 0 0} 0 124 119 55 {0 0 0} 0 125 120 56 {0 0 0} 0 126 119 59 {0 0 0} 0 127 120 60 {0 0 0} 0 128 61 101 {0 1 0} 0 129 61 113 {0 1 0} 0 130 101 62 {0 0 0} 0 131 113 62 {0 0 0} 0 132 114 63 {0 0 0} 0 133 114 64 {0 0 0} 0 134 67 101 {0 1 0} 0 135 101 68 {0 0 0} 0 136 110 69 {0 0 0} 0 137 109 70 {0 0 0} 0 138 81 71 {0 0 0} 0 139 82 71 {0 0 0} 0 140 114 71 {0 0 0} 0 141 83 72 {0 0 0} 0 142 85 72 {0 0 0} 0 143 84 73 {0 0 0} 0 144 86 73 {0 0 0} 0 145 87 74 {0 0 0} 0 146 89 74 {0 0 0} 0 147 88 75 {0 0 0} 0 148 90 75 {0 0 0} 0 149 91 76 {0 0 0} 0 150 93 76 {0 0 0} 0 151 119 76 {0 0 0} 0 152 92 77 {0 0 0} 0 153 94 77 {0 0 0} 0 154 120 77 {0 0 0} 0 155 95 78 {0 0 0} 0 156 97 78 {0 0 0} 0 157 110 78 {0 0 0} 0 158 96 79 {0 0 0} 0 159 98 79 {0 0 0} 0 160 109 79 {0 0 0} 0 161 99 80 {0 0 0} 0 162 100 80 {0 0 0} 0 163 101 105 {1 0 0} 0 164 101 133 {1 0 0} 0 165 104 102 {0 0 0} 0 166 102 129 {1 0 0} 0 167 132 102 {0 0 0} 0 168 139 102 {0 1 0} 0 169 140 102 {0 0 0} 0 170 155 102 {0 1 0} 0 171 156 102 {0 0 0} 0 172 167 102 {0 1 0} 0 173 168 102 {0 0 0} 0 174 103 106 {1 0 0} 0 175 103 135 {1 0 0} 0 176 103 136 {1 0 0} 0 177 153 103 {0 0 0} 0 178 154 103 {0 0 0} 0 179 165 103 {0 0 0} 0 180 166 103 {0 0 0} 0 181 111 104 {0 1 0} 0 182 112 104 {0 0 0} 0 183 129 104 {0 0 0} 0 184 132 104 {0 0 0} 0 185 157 104 {0 0 0} 0 186 158 104 {0 1 0} 0 187 169 104 {0 0 0} 0 188 170 104 {0 1 0} 0 189 130 105 {0 0 0} 0 190 133 105 {0 0 0} 0 191 131 106 {0 0 0} 0 192 134 106 {1 0 0} 0 193 135 106 {0 0 0} 0 194 136 106 {0 0 0} 0 195 159 106 {0 0 0} 0 196 160 106 {0 0 0} 0 197 171 106 {0 0 0} 0 198 172 106 {0 0 0} 0 199 112 107 {0 0 0} 0 200 115 107 {0 0 0} 0 201 135 107 {0 0 0} 0 202 141 107 {0 0 0} 0 203 149 107 {0 0 0} 0 204 165 107 {0 0 0} 0 205 169 107 {0 0 0} 0 206 179 107 {0 0 0} 0 207 198 107 {0 0 0} 0 208 111 108 {0 0 0} 0 209 116 108 {0 0 0} 0 210 136 108 {0 0 0} 0 211 142 108 {0 0 0} 0 212 150 108 {0 0 0} 0 213 166 108 {0 0 0} 0 214 170 108 {0 0 0} 0 215 180 108 {0 0 0} 0 216 197 108 {0 0 0} 0 217 137 109 {0 0 0} 0 218 181 109 {0 0 0} 0 219 138 110 {0 0 0} 0 220 182 110 {0 0 0} 0 221 116 111 {1 0 0} 0 222 139 111 {0 0 0} 0 223 151 111 {0 0 0} 0 224 170 111 {0 0 0} 0 225 171 111 {0 0 0} 0 226 183 111 {1 0 0} 0 227 194 111 {1 0 0} 0 228 115 112 {1 0 0} 0 229 140 112 {0 0 0} 0 230 152 112 {0 0 0} 0 231 169 112 {0 0 0} 0 232 172 112 {0 0 0} 0 233 184 112 {1 0 0} 0 234 193 112 {1 0 0} 0 235 155 113 {0 1 0} 0 236 156 113 {0 0 0} 0 237 175 113 {0 0 0} 0 238 113 176 {1 0 0} 0 239 159 114 {0 0 0} 0 240 160 114 {0 0 0} 0 241 174 114 {0 0 0} 0 242 165 115 {0 0 0} 0 243 168 115 {0 0 0} 0 244 179 115 {0 0 0} 0 245 184 115 {0 0 0} 0 246 193 115 {0 0 0} 0 247 198 115 {0 0 0} 0 248 166 116 {0 0 0} 0 249 167 116 {0 0 0} 0 250 180 116 {0 0 0} 0 251 183 116 {0 0 0} 0 252 194 116 {0 0 0} 0 253 197 116 {0 0 0} 0 254 145 117 {1 0 0} 0 255 161 117 {0 0 0} 0 256 185 117 {0 0 0} 0 257 146 118 {1 0 0} 0 258 162 118 {0 0 0} 0 259 186 118 {0 0 0} 0 260 147 119 {0 0 0} 0 261 163 119 {0 0 0} 0 262 187 119 {0 0 0} 0 263 148 120 {0 0 0} 0 264 164 120 {0 0 0} 0 265 188 120 {0 0 0} 0 266 145 121 {0 0 0} 0 267 149 121 {0 0 0} 0 268 153 121 {0 0 0} 0 269 165 121 {0 0 0} 0 270 146 122 {0 0 0} 0 271 150 122 {0 0 0} 0 272 154 122 {0 0 0} 0 273 166 122 {0 0 0} 0 274 147 123 {0 0 0} 0 275 123 151 {1 0 0} 0 276 155 123 {0 0 0} 0 277 167 123 {0 0 0} 0 278 148 124 {0 0 0} 0 279 124 152 {1 0 0} 0 280 156 124 {0 0 0} 0 281 168 124 {0 0 0} 0 282 141 125 {0 0 0} 0 283 157 125 {0 0 0} 0 284 161 125 {0 0 0} 0 285 169 125 {0 0 0} 0 286 142 126 {0 0 0} 0 287 158 126 {0 0 0} 0 288 162 126 {0 0 0} 0 289 170 126 {0 0 0} 0 290 143 127 {0 0 0} 0 291 159 127 {0 0 0} 0 292 163 127 {0 0 0} 0 293 171 127 {0 0 0} 0 294 144 128 {0 0 0} 0 295 160 128 {0 0 0} 0 296 164 128 {0 0 0} 0 297 172 128 {0 0 0} 0 298 202 173 {0 0 0} 0 299 204 173 {1 0 0} 0 300 203 174 {0 0 0} 0 301 205 174 {0 0 0} 0 302 206 175 {0 0 0} 0 303 210 175 {0 0 0} 0 304 207 176 {0 0 0} 0 305 211 176 {0 0 0} 0 306 208 177 {0 0 0} 0 307 212 177 {0 0 0} 0 308 209 178 {0 0 0} 0 309 178 213 {1 0 0} 0 310 214 179 {0 0 0} 0 311 220 179 {0 0 0} 0 312 215 180 {0 0 0} 0 313 221 180 {0 0 0} 0 314 216 181 {0 0 0} 0 315 222 181 {0 0 0} 0 316 217 182 {0 0 0} 0 317 223 182 {0 0 0} 0 318 183 218 {1 0 0} 0 319 224 183 {0 0 0} 0 320 184 219 {1 0 0} 0 321 225 184 {0 0 0} 0 322 226 185 {0 0 0} 0 323 230 185 {1 0 0} 0 324 227 186 {0 0 0} 0 325 231 186 {1 0 0} 0 326 228 187 {0 0 0} 0 327 232 187 {0 0 0} 0 328 229 188 {0 0 0} 0 329 233 188 {0 0 0} 0 330 234 189 {0 0 0} 0 331 238 189 {0 0 0} 0 332 235 190 {0 0 0} 0 333 239 190 {0 0 0} 0 334 236 191 {1 0 0} 0 335 240 191 {0 0 0} 0 336 237 192 {1 0 0} 0 337 241 192 {0 0 0} 0 338 242 193 {0 0 0} 0 339 193 248 {1 0 0} 0 340 243 194 {0 0 0} 0 341 194 249 {1 0 0} 0 342 244 195 {0 0 0} 0 343 250 195 {0 0 0} 0 344 245 196 {0 0 0} 0 345 251 196 {0 0 0} 0 346 246 197 {0 0 0} 0 347 252 197 {0 0 0} 0 348 247 198 {0 0 0} 0 349 253 198 {0 0 0} 0 350 254 199 {0 0 0} 0 351 257 199 {0 0 0} 0 352 255 200 {0 0 0} 0 353 258 200 {0 0 0} 0 354 256 201 {0 0 0} 0 355 259 201 {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 {2023-05-25 08:36:07} job.pid 344945 job.status finished job.finished {2023-05-26 06:12:46}