./db.backup output for 592: Bi2WO6_1_opt
Status:
finished
job.id 592
job.name Bi2WO6_1_opt
job.description {
}
job.status pending
job.submitted {2024-09-26 22:01:00}
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 48 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user LAMM-11}
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 $fd
}
}
data.StageHandler {Class ::MD::Stage::Handler
Version 1.2
Stages {
md-vasp53-stage-48331e94-db51-462f-84c1-de8a09cca727 MD::VASP53::Batch ::MD::VASP53::Stage {
Base {
Class ::MD::VASP53::Stage
Version 1.2
Id md-vasp53-stage-48331e94-db51-462f-84c1-de8a09cca727
Options {-system {$system} -results ::Results -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -Base::system {$system} -workingdirectory .}
}
Class ::MD::VASP53::Stage
Version 1.0
VASPOptions {
ACFDT-RPAmode 0 ActualKMesh {5 5 3} ActualKSpacings {0.230 0.230 0.126} 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 {} DimerVASP 0 FFTcharges 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 0 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 3 HF_nk2_base 3 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 NEBinVASP 0 TDHFmode 0 _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ VASP _version_ 2.4 acfdt-rpa_metals 0 addgrid 1 algo {Fast (Davidson and RMM-DIIS)} algoHF {Damped molecular dynamics} amix 0.2 apaco {} apply_localization immediately apply_solvation 0 backgroundCharge 0 bandstructure 0 cshift 0.1 cshiftGW {} default_encut 400.000 delayeach 0 description {} displacement 0.015 displacement_number 1 dos 0 dos_Gshift 0 dos_ismear Gaussian dos_kInputmode {set spacing between k-points} dos_kSpacing 0.25 dos_mporder 1 dos_nkodd 1 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 emax {} emin {} enaug {} encut 520 encutGW {} encut_nmr {} engine standard explicitKPoints 0 extrainput {} file_return Normal fixcharg 0 functional {Density functional} hybrid_functional HSE06 ibrion -1 icharg {from initial wave functions} images 3 increase_encut 0 initialDimerDir {} iniwav {Random numbers} isif {} ismear Gaussian ispin 0 istart 0 isym {} iwave {read in from previous run} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set spacing between k-points} kSpacing 0.35 kblock {} kpoints {} 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} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Reciprocal space} lscalapack 0 lsol 0 lspectral 1 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism Spin-polarized maxbandpoints 40 meta-GGA revTPSS mporder 1 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_occ {} nbands_opt 200 nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 1 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 83 Bi 74 W}} 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_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} sigma 0.2 sigmaGauss 0.05 smass {} smass_real {} solvation_energy 0 solvent_dielectric 78.4 spinaxis_x {} spinaxis_y {} spinaxis_z {} spininterpol Vosko-Wilk-Nusair spring -5 summary Bi2WO6_1_opt tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.7169703475984925 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals {DFT-D3 zero-damping} 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 100 paircorrdistance 16.0 paircorrslots 256 pmass {} relaxalgo {Conjugate Gradient} relaxatompos 1 relaxatoms 1 relaxcell 1 relaxvolume 1 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 5.4 yinatoms {} yinyang 0
}
}
md-stage-start-f62a49ee-a002-4f09-a1c3-ee5f6f06efab {} ::MD::Stage::Start {
Class ::MD::Stage::Start
Version 1.2
Id md-stage-start-f62a49ee-a002-4f09-a1c3-ee5f6f06efab
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-f62a49ee-a002-4f09-a1c3-ee5f6f06efab,md-vasp53-stage-48331e94-db51-462f-84c1-de8a09cca727 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 C:/MD/Databases/MedeA.db
array ::Units {scalar energy kJ/mol}
object ::system {::System {@Title Bi2WO6_1.cif
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Occupancy double 1.0
Site int 1
WyckoffPosition int -1
@end
@data
83 {} {0.02245232 0.01488243 0.07673227} Bi0 1.0 1 1
83 {} {0.97754768 0.51488243 0.92326773} Bi1 1.0 2 1
83 {} {0.47754768 0.51488243 0.07673227} Bi2 1.0 3 1
83 {} {0.52245232 0.01488243 0.92326773} Bi3 1.0 4 1
83 {} {0.97696386 0.02835772 0.42318393} Bi4 1.0 5 1
83 {} {0.02303614 0.52835772 0.57681607} Bi5 1.0 6 1
83 {} {0.52303614 0.52835772 0.42318393} Bi6 1.0 7 1
83 {} {0.47696386 0.02835772 0.57681607} Bi7 1.0 8 1
74 {} {0.49588165 0.9913662 0.24960895} W8 1.0 9 1
74 {} {0.50411835 0.4913662 0.75039105} W9 1.0 10 1
74 {} {0.00411835 0.4913662 0.24960895} W10 1.0 11 1
74 {} {0.99588165 0.9913662 0.75039105} W11 1.0 12 1
8 {} {0.92124813 0.42808824 0.35747707} O12 1.0 13 1
8 {} {0.07875187 0.92808824 0.64252293} O13 1.0 14 1
8 {} {0.57875187 0.92808824 0.35747707} O14 1.0 15 1
8 {} {0.42124813 0.42808824 0.64252293} O15 1.0 16 1
8 {} {0.27396554 0.67402815 0.26969535} O16 1.0 17 1
8 {} {0.72603446 0.17402815 0.73030465} O17 1.0 18 1
8 {} {0.22603446 0.17402815 0.26969535} O18 1.0 19 1
8 {} {0.77396554 0.67402815 0.73030465} O19 1.0 20 1
8 {} {0.78539865 0.73107683 0.22954223} O20 1.0 21 1
8 {} {0.21460135 0.23107683 0.77045777} O21 1.0 22 1
8 {} {0.71460135 0.23107683 0.22954223} O22 1.0 23 1
8 {} {0.28539865 0.73107683 0.77045777} O23 1.0 24 1
8 {} {0.92606126 0.91446651 0.85843823} O24 1.0 25 1
8 {} {0.07393874 0.41446651 0.14156177} O25 1.0 26 1
8 {} {0.57393874 0.41446651 0.85843823} O26 1.0 27 1
8 {} {0.42606126 0.91446651 0.14156177} O27 1.0 28 1
8 {} {0.73840207 0.73625633 0.00064912} O28 1.0 29 1
8 {} {0.26159793 0.23625633 0.99935088} O29 1.0 30 1
8 {} {0.76159793 0.23625633 0.00064912} O30 1.0 31 1
8 {} {0.23840207 0.73625633 0.99935088} O31 1.0 32 1
8 {} {0.76168038 0.7499776 0.50055732} O32 1.0 33 1
8 {} {0.23831962 0.2499776 0.49944268} O33 1.0 34 1
8 {} {0.73831962 0.2499776 0.50055732} O34 1.0 35 1
8 {} {0.26168038 0.7499776 0.49944268} O35 1.0 36 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} {5.46815076 5.47499376 16.573484 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{5.46815076 0 0} {0 5.47499376 0} {0 0 16.573484}} {{0.182877181682 0 0} {0 0.182648609996 0} {0 0 0.060337343675}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
17 11 0 2
27 8 0 2
2 1 0 0
32 4 0 0
12 10 0 2
34 5 0 0
2 0 0 0
32 5 0 0
34 4 0 0
1 0 0 0
30 3 0 0
3 2 0 0
28 3 0 0
33 7 0 0
29 1 0 0
3 1 0 0
3 0 0 0
34 7 0 0
23 9 0 2
35 6 0 0
18 8 0 2
5 4 0 0
28 1 0 0
30 0 0 0
29 0 0 0
6 4 0 0
7 6 0 0
6 5 0 0
28 2 0 0
30 2 0 0
7 5 0 0
29 2 0 0
31 2 0 0
21 11 0 2
31 3 0 0
24 11 0 2
16 10 0 2
20 10 0 2
30 1 0 0
32 6 0 0
35 4 0 0
33 6 0 0
34 6 0 0
32 7 0 0
15 9 0 2
35 7 0 0
33 4 0 0
25 10 0 2
26 9 0 2
7 4 0 0
31 1 0 0
19 9 0 2
33 5 0 0
28 0 0 0
22 8 0 2
35 5 0 0
14 8 0 2
13 11 0 2
31 0 0 0
29 3 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 17 11 {0 -1 0} 0
1 8 27 {0 0 0} 0
2 2 1 {0 0 -1} 0
3 32 4 {0 1 0} 0
4 10 12 {-1 0 0} 0
5 5 34 {-1 0 0} 0
6 0 2 {0 0 0} 0
7 32 5 {1 0 0} 0
8 4 34 {0 0 0} 0
9 1 0 {1 0 1} 0
10 30 3 {0 0 -1} 0
11 3 2 {0 -1 1} 0
12 3 28 {0 -1 1} 0
13 33 7 {0 0 0} 0
14 1 29 {1 0 0} 0
15 1 3 {0 1 0} 0
16 3 0 {1 0 1} 0
17 34 7 {0 0 0} 0
18 9 23 {0 0 0} 0
19 6 35 {0 0 0} 0
11 3 2 {0 0 1} 0
20 18 8 {0 -1 0} 0
21 5 4 {-1 0 0} 0
22 28 1 {0 0 -1} 0
23 0 30 {-1 0 0} 0
24 0 29 {0 0 -1} 0
25 4 6 {0 0 0} 0
26 7 6 {0 -1 0} 0
27 5 6 {0 0 0} 0
28 28 2 {0 0 0} 0
29 30 2 {0 0 0} 0
26 7 6 {0 0 0} 0
30 5 7 {0 1 0} 0
31 29 2 {0 0 1} 0
32 31 2 {0 0 1} 0
33 11 21 {1 1 0} 0
34 31 3 {0 1 0} 0
35 24 11 {0 0 0} 0
36 10 16 {0 0 0} 0
37 10 20 {-1 0 0} 0
38 30 1 {0 0 -1} 0
39 32 6 {0 0 0} 0
40 4 35 {1 -1 0} 0
41 33 6 {0 0 0} 0
9 1 0 {1 1 1} 0
15 3 1 {0 0 0} 0
42 34 6 {0 0 0} 0
43 32 7 {0 1 0} 0
44 15 9 {0 0 0} 0
45 35 7 {0 1 0} 0
46 33 4 {-1 0 0} 0
47 10 25 {0 0 0} 0
21 5 4 {-1 1 0} 0
48 9 26 {0 0 0} 0
49 7 4 {-1 0 0} 0
50 31 1 {-1 0 0} 0
51 19 9 {0 0 0} 0
52 5 33 {0 0 0} 0
53 28 0 {1 1 0} 0
30 7 5 {0 0 0} 0
54 8 22 {0 1 0} 0
2 2 1 {-1 0 -1} 0
16 0 3 {0 0 -1} 0
55 35 5 {0 0 0} 0
56 14 8 {0 0 0} 0
57 11 13 {1 0 0} 0
6 0 2 {0 -1 0} 0
58 0 31 {0 -1 -1} 0
49 7 4 {0 0 0} 0
25 4 6 {0 -1 0} 0
59 3 29 {0 0 0} 0
27 5 6 {-1 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 {2024-09-26 22:01:01}
job.pid 9527
job.status finished
job.finished {2024-09-27 00:21:17}