job.id 67 job.name kainite_100_0.02_D2_accurate_700_real_211_e5 job.description { } job.status pending job.submitted {2023-05-20 10:25:20} 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 $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-stage-start-778622f2-e08b-400c-9d6e-b845caee232e {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-778622f2-e08b-400c-9d6e-b845caee232e Options {-description {Replace this with a description of this flowchart!} -summary {A one-line summary of this flowchart!} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-vasp6api-stage-1a4abc78-b018-4957-ae45-21be7d421477 MD::VASP6api::Batch ::MD::VASP6api::Stage { Base { Class ::MD::VASP6api::Stage Version 1.2 Id md-vasp6api-stage-1a4abc78-b018-4957-ae45-21be7d421477 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 0.273} 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_0.02_D2_accurate_700_real_211_e5 tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.4591675594906981 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 } } } Connections { md-stage-start-778622f2-e08b-400c-9d6e-b845caee232e,md-vasp6api-stage-1a4abc78-b018-4957-ae45-21be7d421477 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 19 {} {0.847011486274 0.5 0.16224021832} K1 1 0.0 1 19 {} {0.473579128078 0.5 0.281028821797} K2 2 0.0 1 19 {} {0.56752986287 0.830426439228 0.275384544365} K3 3 0.0 1 19 {} {0.56752986287 0.169573560772 0.275384544365} K4 4 0.0 1 12 {} {0.925057684924 0.742122560861 0.228983180896} Mg1 5 0.0 1 12 {} {0.925057684924 0.257877439139 0.228983180896} Mg2 6 0.0 1 12 {} {0.210516850385 0.217057174074 0.064117638151} Mg3 7 0.0 1 12 {} {0.210516850385 0.782942825926 0.064117638151} Mg4 8 0.0 1 16 {} {0.879247999894 0.821283520989 0.353487372396} S1 9 0.0 1 16 {} {0.879247999894 0.178716479011 0.353487372396} S2 10 0.0 1 16 {} {0.396729019988 0.677709057037 0.354724605832} S3 11 0.0 1 16 {} {0.396729019988 0.322290942963 0.354724605832} S4 12 0.0 1 17 {} {0.154259862992 0.5 0.233474287095} Cl1 13 0.0 1 17 {} {0.795818646347 0.5 0.29937332375} Cl2 14 0.0 1 17 {} {0.239596987541 0.878835520585 0.249630420819} Cl3 15 0.0 1 17 {} {0.239596987541 0.121164479415 0.249630420819} Cl4 16 0.0 1 8 {} {0.486138453639 0.747992827591 0.381344487307} O1 17 0.0 1 8 {} {0.486138453639 0.252007172409 0.381344487307} O2 18 0.0 1 8 {} {0.874045025219 0.729278887014 0.368566182937} O3 19 0.0 1 8 {} {0.874045025219 0.270721112986 0.368566182937} O4 20 0.0 1 8 {} {0.738257740645 0.852216871645 0.374715908503} O5 21 0.0 1 8 {} {0.738257740645 0.147783128355 0.374715908503} O6 22 0.0 1 8 {} {0.994010882888 0.864877929561 0.380710509402} O7 23 0.0 1 8 {} {0.994010882888 0.135122070439 0.380710509402} O8 24 0.0 1 8 {} {0.429872888923 0.599333823894 0.385857025691} O9 25 0.0 1 8 {} {0.429872888923 0.400666176106 0.385857025691} O10 26 0.0 1 8 {} {0.249639031666 0.70204095352 0.359706874355} O11 27 0.0 1 8 {} {0.249639031666 0.29795904648 0.359706874355} O12 28 0.0 1 8 {} {0.882781641853 0.830419131454 0.288315172655} O13 29 0.0 1 8 {} {0.882781641853 0.169580868546 0.288315172655} O14 30 0.0 1 8 {} {0.441778246121 0.670921660004 0.292808357553} O15 31 0.0 1 8 {} {0.441778246121 0.329078339996 0.292808357553} O16 32 0.0 1 8 {} {0.84478472372 0.5 0.427665750978} O17 33 0.0 1 8 {} {0.253136655071 0.5 0.986872509483} O18 34 0.0 1 8 {} {0.753186454509 0.677170898452 0.247602447672} O19 35 0.0 1 8 {} {0.753186454509 0.322829101548 0.247602447672} O20 36 0.0 1 8 {} {0.2900082157 0.876685304184 0.414294693148} O21 37 0.0 1 8 {} {0.2900082157 0.123314695816 0.414294693148} O22 38 0.0 1 8 {} {0.663478675727 0.628474982087 0.443444616565} O23 39 0.0 1 8 {} {0.663478675727 0.371525017913 0.443444616565} O24 40 0.0 1 8 {} {0.0864018563447 0.683264322351 0.26622780774} O25 41 0.0 1 8 {} {0.0864018563447 0.316735677649 0.26622780774} O26 42 0.0 1 8 {} {0.283877646068 0.5 0.11800692878} O27 43 0.0 1 1 {} {0.941615989499 0.5 0.440182703062} H1 44 0.0 1 1 {} {0.846061758962 0.5 0.383977347716} H2 45 0.0 1 1 {} {0.355287573202 0.5 0.995365631681} H3 46 0.0 1 1 {} {0.23899421656 0.5 0.945253623673} H4 47 0.0 1 1 {} {0.690715752684 0.656059805399 0.215260723095} H5 48 0.0 1 1 {} {0.690715752684 0.343940194601 0.215260723095} H6 49 0.0 1 1 {} {0.765862060718 0.627997991453 0.273245854712} H7 50 0.0 1 1 {} {0.765862060718 0.372002008547 0.273245854712} H8 51 0.0 1 1 {} {0.366303862515 0.837382581365 0.407579634381} H9 52 0.0 1 1 {} {0.366303862515 0.162617418635 0.407579634381} H10 53 0.0 1 1 {} {0.207042701084 0.842648641742 0.407779892805} H11 54 0.0 1 1 {} {0.207042701084 0.157351358258 0.407779892805} H12 55 0.0 1 1 {} {0.735804057413 0.584144727335 0.441085952244} H13 56 0.0 1 1 {} {0.735804057413 0.415855272665 0.441085952244} H14 57 0.0 1 1 {} {0.573414439026 0.605294883417 0.427604562045} H15 58 0.0 1 1 {} {0.573414439026 0.394705116583 0.427604562045} H16 59 0.0 1 1 {} {0.0950046523213 0.622287361583 0.260428438141} H17 60 0.0 1 1 {} {0.0950046523213 0.377712638417 0.260428438141} H18 61 0.0 1 1 {} {0.138562110726 0.69586306818 0.303301446987} H19 62 0.0 1 1 {} {0.138562110726 0.30413693182 0.303301446987} H20 63 0.0 1 1 {} {0.253904741703 0.5 0.159820524068} H21 64 0.0 1 1 {} {0.385560167226 0.5 0.116242236455} H22 65 0.0 1 19 {} {0.153020764288 0 0.355658446544} K5 66 0.0 1 19 {} {0.31474228621 0 0.14293379413} K6 67 0.0 1 19 {} {0.327011707058 0.296265421403 0.195056205281} K7 68 0.0 1 19 {} {0.327011707058 0.703734578597 0.195056205281} K8 69 0.0 1 12 {} {0.140476924276 0.5 0.0578362050902} Mg7 70 0.0 1 12 {} {0.629738212057 0 0.0614901244173} Mg9 71 0.0 1 12 {} {0.6814797679 0.737123564089 0.403958974994} Mg13 72 0.0 1 12 {} {0.6814797679 0.262876435911 0.403958974994} Mg14 73 0.0 1 16 {} {0.0298215108754 0.333183588643 0.0947108440555} S5 74 0.0 1 16 {} {0.0298215108754 0.666816411357 0.0947108440555} S6 75 0.0 1 16 {} {0.520954100422 0.170751735653 0.0942160337738} S7 76 0.0 1 16 {} {0.520954100422 0.829248264347 0.0942160337738} S8 77 0.0 1 17 {} {0.735627450489 0 0.154301506807} Cl5 78 0.0 1 17 {} {0.0566208213545 0 0.0253266843008} Cl6 79 0.0 1 17 {} {0.578040029233 0.392831999439 0.15518095745} Cl7 80 0.0 1 17 {} {0.578040029233 0.607168000561 0.15518095745} Cl8 81 0.0 1 8 {} {0.418182540903 0.233365682935 0.0714157888932} O28 82 0.0 1 8 {} {0.418182540903 0.766634317065 0.0714157888932} O29 83 0.0 1 8 {} {0.995839432829 0.260185495797 0.0577391896652} O30 84 0.0 1 8 {} {0.995839432829 0.739814504203 0.0577391896652} O31 85 0.0 1 8 {} {0.186752346481 0.332144014169 0.0997495419851} O32 86 0.0 1 8 {} {0.186752346481 0.667855985831 0.0997495419851} O33 87 0.0 1 8 {} {0.991255600366 0.414079003149 0.0669397162438} O34 88 0.0 1 8 {} {0.991255600366 0.585920996851 0.0669397162438} O35 89 0.0 1 8 {} {0.490702655012 0.0903106452559 0.0590674944541} O36 90 0.0 1 8 {} {0.490702655012 0.909689354744 0.0590674944541} O37 91 0.0 1 8 {} {0.665051179302 0.195612797072 0.0835268779479} O38 92 0.0 1 8 {} {0.665051179302 0.804387202928 0.0835268779479} O39 93 0.0 1 8 {} {0.963917311659 0.329689337165 0.152810937501} O40 94 0.0 1 8 {} {0.963917311659 0.670310662835 0.152810937501} O41 95 0.0 1 8 {} {0.489410705294 0.153031318364 0.155700914822} O42 96 0.0 1 8 {} {0.489410705294 0.846968681636 0.155700914822} O43 97 0.0 1 8 {} {0.75998425228 0 0.996100553794} O44 98 0.0 1 8 {} {0.552311469642 0 0.454194613166} O45 99 0.0 1 8 {} {0.145402809417 0.147721604239 0.131623956934} O46 100 0.0 1 8 {} {0.145402809417 0.852278395761 0.131623956934} O47 101 0.0 1 8 {} {0.48476756518 0.406853874939 0.0231352508294} O48 102 0.0 1 8 {} {0.48476756518 0.593146125061 0.0231352508294} O49 103 0.0 1 8 {} {0.245303737013 0.141075659481 0.996645324225} O50 104 0.0 1 8 {} {0.245303737013 0.858924340519 0.996645324225} O51 105 0.0 1 8 {} {0.86777729278 0.172120789569 0.165561681125} O52 106 0.0 1 8 {} {0.86777729278 0.827879210431 0.165561681125} O53 107 0.0 1 8 {} {0.529826123688 0 0.263414361555} O54 108 0.0 1 1 {} {0.864860618893 0 0.00276883335896} H23 109 0.0 1 1 {} {0.74293918226 0 0.954600898942} H24 110 0.0 1 1 {} {0.605773453222 0 0.418262360532} H25 111 0.0 1 1 {} {0.454810478441 0 0.44239444285} H26 112 0.0 1 1 {} {0.181702877359 0.140659261215 0.173516022171} H27 113 0.0 1 1 {} {0.181702877359 0.859340738785 0.173516022171} H28 114 0.0 1 1 {} {0.042572144611 0.149307885169 0.135623103112} H29 115 0.0 1 1 {} {0.042572144611 0.850692114831 0.135623103112} H30 116 0.0 1 1 {} {0.457987639438 0.34870843117 0.0288940448937} H31 117 0.0 1 1 {} {0.457987639438 0.65129156883 0.0288940448937} H32 118 0.0 1 1 {} {0.542176952371 0.416057710205 0.0578914598101} H33 119 0.0 1 1 {} {0.542176952371 0.583942289795 0.0578914598101} H34 120 0.0 1 1 {} {0.179194226444 0.0926335591655 0.997004281833} H35 121 0.0 1 1 {} {0.179194226444 0.907366440834 0.997004281833} H36 122 0.0 1 1 {} {0.338524390526 0.117737314904 0.00461802970088} H37 123 0.0 1 1 {} {0.338524390526 0.882262685096 0.00461802970088} H38 124 0.0 1 1 {} {0.834027403339 0.115639701365 0.175104644783} H39 125 0.0 1 1 {} {0.834027403339 0.884360298635 0.175104644783} H40 126 0.0 1 1 {} {0.804432637759 0.19018131779 0.133324690719} H41 127 0.0 1 1 {} {0.804432637759 0.80981868221 0.133324690719} H42 128 0.0 1 1 {} {0.57049230283 0 0.224209186081} H43 129 0.0 1 1 {} {0.428331626578 0 0.258668486373} H44 130 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 23 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 23}} {{0.10414681368 0 0} {0 0.062283564613 0} {0 0 0.0434782608696}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 13 0 0 0 69 0 0 0 79 0 0 0 80 0 0 0 87 0 0 0 88 0 0 0 93 0 0 0 94 0 0 0 12 1 0 0 13 1 0 0 24 1 0 0 25 1 0 0 30 1 0 0 31 1 0 0 67 1 0 0 68 1 0 0 14 2 0 0 16 2 0 0 20 2 0 0 30 2 0 0 68 2 0 0 71 2 0 0 96 2 0 0 107 2 0 0 15 3 0 0 17 3 0 0 21 3 0 0 31 3 0 0 67 3 0 0 72 3 0 0 95 3 0 0 107 3 0 0 28 4 0 0 34 4 0 0 40 4 0 0 94 4 0 0 106 4 0 0 29 5 0 0 35 5 0 0 41 5 0 0 93 5 0 0 105 5 0 0 67 6 0 0 81 6 0 0 83 6 0 0 85 6 0 0 99 6 0 0 103 6 0 0 68 7 0 0 82 7 0 0 84 7 0 0 86 7 0 0 100 7 0 0 104 7 0 0 18 8 0 0 20 8 0 0 22 8 0 0 28 8 0 0 71 8 0 0 19 9 0 0 21 9 0 0 23 9 0 0 29 9 0 0 72 9 0 0 16 10 0 0 24 10 0 0 26 10 0 0 30 10 0 0 17 11 0 0 25 11 0 0 27 11 0 0 31 11 0 0 65 14 0 0 66 14 0 0 68 14 0 0 65 15 0 0 66 15 0 0 67 15 0 0 71 16 0 0 72 17 0 0 71 18 0 0 72 19 0 0 71 20 0 0 72 21 0 0 65 22 0 0 65 23 0 0 68 30 0 0 67 31 0 0 43 32 0 0 44 32 0 0 45 33 0 0 46 33 0 0 69 33 0 0 47 34 0 0 49 34 0 0 48 35 0 0 50 35 0 0 51 36 0 0 53 36 0 0 65 36 0 0 52 37 0 0 54 37 0 0 65 37 0 0 55 38 0 0 57 38 0 0 71 38 0 0 56 39 0 0 58 39 0 0 72 39 0 0 59 40 0 0 61 40 0 0 68 40 0 0 60 41 0 0 62 41 0 0 67 41 0 0 63 42 0 0 64 42 0 0 69 42 0 0 70 66 0 0 89 66 0 0 90 66 0 0 95 66 0 0 96 66 0 0 99 66 0 0 100 66 0 0 79 67 0 0 85 67 0 0 95 67 0 0 80 68 0 0 86 68 0 0 96 68 0 0 87 69 0 0 88 69 0 0 77 70 0 0 89 70 0 0 90 70 0 0 97 70 0 0 83 73 0 0 85 73 0 0 87 73 0 0 93 73 0 0 84 74 0 0 86 74 0 0 88 74 0 0 94 74 0 0 81 75 0 0 89 75 0 0 91 75 0 0 95 75 0 0 82 76 0 0 90 76 0 0 92 76 0 0 96 76 0 0 108 97 0 0 109 97 0 0 110 98 0 0 111 98 0 0 112 99 0 0 114 99 0 0 113 100 0 0 115 100 0 0 116 101 0 0 118 101 0 0 117 102 0 0 119 102 0 0 120 103 0 0 122 103 0 0 121 104 0 0 123 104 0 0 124 105 0 0 126 105 0 0 125 106 0 0 127 106 0 0 128 107 0 0 129 107 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 13 0 {0 0 0} 0 1 0 69 {1 0 0} 0 2 79 0 {0 0 0} 0 3 80 0 {0 0 0} 0 4 87 0 {0 0 0} 0 5 88 0 {0 0 0} 0 6 93 0 {0 0 0} 0 7 94 0 {0 0 0} 0 8 12 1 {0 0 0} 0 9 13 1 {0 0 0} 0 10 24 1 {0 0 0} 0 11 25 1 {0 0 0} 0 12 30 1 {0 0 0} 0 13 31 1 {0 0 0} 0 14 67 1 {0 0 0} 0 15 68 1 {0 0 0} 0 16 14 2 {0 0 0} 0 17 16 2 {0 0 0} 0 18 20 2 {0 0 0} 0 19 30 2 {0 0 0} 0 20 68 2 {0 0 0} 0 21 71 2 {0 0 0} 0 22 96 2 {0 0 0} 0 23 2 107 {0 1 0} 0 24 15 3 {0 0 0} 0 25 17 3 {0 0 0} 0 26 21 3 {0 0 0} 0 27 31 3 {0 0 0} 0 28 67 3 {0 0 0} 0 29 72 3 {0 0 0} 0 30 95 3 {0 0 0} 0 31 107 3 {0 0 0} 0 32 28 4 {0 0 0} 0 33 34 4 {0 0 0} 0 34 4 40 {1 0 0} 0 35 94 4 {0 0 0} 0 36 106 4 {0 0 0} 0 37 29 5 {0 0 0} 0 38 35 5 {0 0 0} 0 39 5 41 {1 0 0} 0 40 93 5 {0 0 0} 0 41 105 5 {0 0 0} 0 42 67 6 {0 0 0} 0 43 81 6 {0 0 0} 0 44 83 6 {1 0 0} 0 45 85 6 {0 0 0} 0 46 99 6 {0 0 0} 0 47 103 6 {0 0 1} 0 48 68 7 {0 0 0} 0 49 82 7 {0 0 0} 0 50 84 7 {1 0 0} 0 51 86 7 {0 0 0} 0 52 100 7 {0 0 0} 0 53 104 7 {0 0 1} 0 54 18 8 {0 0 0} 0 55 20 8 {0 0 0} 0 56 22 8 {0 0 0} 0 57 28 8 {0 0 0} 0 58 71 8 {0 0 0} 0 59 19 9 {0 0 0} 0 60 21 9 {0 0 0} 0 61 23 9 {0 0 0} 0 62 29 9 {0 0 0} 0 63 72 9 {0 0 0} 0 64 16 10 {0 0 0} 0 65 24 10 {0 0 0} 0 66 26 10 {0 0 0} 0 67 30 10 {0 0 0} 0 68 17 11 {0 0 0} 0 69 25 11 {0 0 0} 0 70 27 11 {0 0 0} 0 71 31 11 {0 0 0} 0 72 14 65 {0 1 0} 0 73 14 66 {0 1 0} 0 74 68 14 {0 0 0} 0 75 65 15 {0 0 0} 0 76 66 15 {0 0 0} 0 77 67 15 {0 0 0} 0 78 71 16 {0 0 0} 0 79 72 17 {0 0 0} 0 80 71 18 {0 0 0} 0 81 72 19 {0 0 0} 0 82 71 20 {0 0 0} 0 83 72 21 {0 0 0} 0 84 22 65 {1 1 0} 0 85 23 65 {1 0 0} 0 86 68 30 {0 0 0} 0 87 67 31 {0 0 0} 0 88 43 32 {0 0 0} 0 89 44 32 {0 0 0} 0 90 45 33 {0 0 0} 0 91 46 33 {0 0 0} 0 92 33 69 {0 0 1} 0 93 47 34 {0 0 0} 0 94 49 34 {0 0 0} 0 95 48 35 {0 0 0} 0 96 50 35 {0 0 0} 0 97 51 36 {0 0 0} 0 98 53 36 {0 0 0} 0 99 36 65 {0 1 0} 0 100 52 37 {0 0 0} 0 101 54 37 {0 0 0} 0 102 65 37 {0 0 0} 0 103 55 38 {0 0 0} 0 104 57 38 {0 0 0} 0 105 71 38 {0 0 0} 0 106 56 39 {0 0 0} 0 107 58 39 {0 0 0} 0 108 72 39 {0 0 0} 0 109 59 40 {0 0 0} 0 110 61 40 {0 0 0} 0 111 68 40 {0 0 0} 0 112 60 41 {0 0 0} 0 113 62 41 {0 0 0} 0 114 67 41 {0 0 0} 0 115 63 42 {0 0 0} 0 116 64 42 {0 0 0} 0 117 69 42 {0 0 0} 0 118 70 66 {0 0 0} 0 119 89 66 {0 0 0} 0 120 90 66 {0 1 0} 0 121 95 66 {0 0 0} 0 122 96 66 {0 1 0} 0 123 99 66 {0 0 0} 0 124 100 66 {0 1 0} 0 125 79 67 {0 0 0} 0 126 85 67 {0 0 0} 0 127 95 67 {0 0 0} 0 128 80 68 {0 0 0} 0 129 86 68 {0 0 0} 0 130 96 68 {0 0 0} 0 131 87 69 {1 0 0} 0 132 88 69 {1 0 0} 0 133 77 70 {0 0 0} 0 134 89 70 {0 0 0} 0 135 90 70 {0 1 0} 0 136 97 70 {0 0 1} 0 137 83 73 {1 0 0} 0 138 85 73 {0 0 0} 0 139 87 73 {1 0 0} 0 140 93 73 {1 0 0} 0 141 84 74 {1 0 0} 0 142 86 74 {0 0 0} 0 143 88 74 {1 0 0} 0 144 94 74 {1 0 0} 0 145 81 75 {0 0 0} 0 146 89 75 {0 0 0} 0 147 91 75 {0 0 0} 0 148 95 75 {0 0 0} 0 149 82 76 {0 0 0} 0 150 90 76 {0 0 0} 0 151 92 76 {0 0 0} 0 152 96 76 {0 0 0} 0 153 97 108 {0 0 1} 0 154 109 97 {0 0 0} 0 155 110 98 {0 0 0} 0 156 111 98 {0 0 0} 0 157 112 99 {0 0 0} 0 158 114 99 {0 0 0} 0 159 113 100 {0 0 0} 0 160 115 100 {0 0 0} 0 161 116 101 {0 0 0} 0 162 118 101 {0 0 0} 0 163 117 102 {0 0 0} 0 164 119 102 {0 0 0} 0 165 120 103 {0 0 0} 0 166 103 122 {0 0 1} 0 167 121 104 {0 0 0} 0 168 104 123 {0 0 1} 0 169 124 105 {0 0 0} 0 170 126 105 {0 0 0} 0 171 125 106 {0 0 0} 0 172 127 106 {0 0 0} 0 173 128 107 {0 0 0} 0 174 129 107 {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 {2023-05-20 10:25:21} job.pid 239873 job.status finished job.finished {2023-05-20 17:51:54}