job.id 150 job.name {TMOS + H* deposit on Si 100ps EVAC ON_5000, (base job 145, T338K)} job.description { } job.status finished job.submitted {2024-11-03 19:45:21} job.started {2024-11-03 19:45:21} job.finished {2024-11-03 21:08:58} job.queue 6 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 1 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user} data.script {# # Basic script for running batch jobs # package require logger package require MD::Stage package require MD::TaskManager package require MD.Results package require memory package require MD::Workspace package require jobcontrol package require JobOptions package require base64 package require md5 proc task {args} {} namespace eval ::MD {} logger::setlevel notice set gLog [logger::init MD] ::logger::import -all -prefix "log_" -namespace ::MD MD # # Get the version of the Jobs database in use # set JobDBVersion [join [db "SELECT value FROM info WHERE item ='Version'"]] # If we want to start child jobs, we need a jobcontrol object, on the localhost Jobcontrol::JobcontrolProxy ::jobcontrol # # The workspace # set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'workspace'"] 0]] ::MD::Workspace ::workspace ::workspace fromString $tmp # # Any input files? # set lfiles "" if {[catch { set lfiles [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'input_file'"]] } err_msg]} { error "Failed while getting input files:\n $err_msg" } set linput_files "" foreach elem $lfiles { set fname [file join [pwd] [lindex $elem 0]] set stage_id [lindex $elem 1] set fdata [lindex $elem 2] # See if this is base64 encoded if {![catch {set decode64_data [::base64::decode $fdata]}]} { # Succesfully decoded from base64 set fdata $decode64_data unset decode64_data } if {[catch { set fd [open $fname "w"] fconfigure $fd -encoding binary -translation binary puts -nonewline $fd $fdata close $fd } err_msg]} { error "Failed to write Job input file $fname:\n $err_msg" } unset fdata lappend linput_files [list $stage_id $fname] } # # Get info about this job # if {$JobDBVersion < 3.0} { set jdata [join [db "SELECT name, queue, userid, priority, jobserverid FROM job WHERE id = $::job::id"]] set ::job::name [lindex $jdata 0] set ::job::queueid [lindex $jdata 1] set ::job::userid [lindex $jdata 2] set ::job::priority [lindex $jdata 3] set ::job::parent 0 } else { set jdata [join [db "SELECT name, queue, userid, priority, jobserverid, parent FROM job WHERE id = $::job::id"]] set ::job::name [lindex $jdata 0] set ::job::queueid [lindex $jdata 1] set ::job::userid [lindex $jdata 2] set ::job::priority [lindex $jdata 3] set ::job::parent [lindex $jdata 5] } set ::job::username "" set ::job::queue "" if {[string is integer -strict $::job::userid]} { # Get the username from the user id if {[catch {set ::job::username [join [db "SELECT name FROM user WHERE id = $::job::userid"]]}]} { set ::job::username [join [db "SELECT name FROM \[user\] WHERE id = $::job::userid"]] } } if {[string is integer -strict $::job::queueid]} { # Get the queue name from the queue id set ::job::queue [join [join [db "SELECT name FROM queue WHERE id = $::job::queueid"]]] } # # Get the nproc option in order to pass it along to subjobs if any # set ::job::nproc 1 set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'joboptions'"] 0]] foreach {opt_name opt_value} $tmp { if {$opt_name == "nproc"} { set ::job::nproc $opt_value } } # # Set up information about the job in the workspace # ::workspace eval namespace eval ::job [list set id $::job::id] ::workspace eval [list set ::job::parent $::job::parent] ::workspace eval [list set ::job::serverId [info hostname]] ::workspace eval [list set ::job::dir [pwd]] ::workspace eval [list set ::job::name [join $::job::name "_"]] ::workspace eval [list set ::job::queueid $::job::queueid] ::workspace eval [list set ::job::queue $::job::queue] ::workspace eval [list set ::job::userid $::job::userid] ::workspace eval [list set ::job::username $::job::username] ::workspace eval [list set ::job::priority $::job::priority] ::workspace eval [list set ::job::nproc $::job::nproc] # Prepare a list of command to execute from the calling job. ::workspace eval [::list set ::subjob_commands ""] # # And forcefield, if required # set ff_local [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_local'"]] if {[::workspace eval {info exists __fffile}]} { package require MD::FF ::MD::FF ::FF ::FF configure -silent 1 catch { if {$ff_local != ""} { # Load a local forcefield set fname [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_file'"]] if {[string range $fname 0 0] == "\{"} { set fname [join $fname] } set fdata [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_content'"]] if {[string range $fdata 0 0] == "\{"} { set fdata [join $fdata] } # See if this is base64 encoded if {![catch {set decode64_data [::base64::decode $fdata]}]} { # Succesfully decoded from base64 set fdata $decode64_data unset decode64_data } set fd [open $fname "w"] puts -nonewline $fd $fdata close $fd ::FF readFF [file join [pwd] $fname] ::FF configure -forcefield $ff_local # Update the workspace for sub-jobs if any ::workspace eval [list set __fffile [::FF fffile]] ::workspace eval [list set __ff $ff_local] } else { # Setup a forcefield from Forcefield.kit set __fffile [::workspace eval {set __fffile}] ::FF readFF $__fffile set __ff [::workspace eval {set __ff}] ::FF configure -forcefield $__ff } set ::FF ::FF set fdata "" # On old JS the ff_file_content might not be available catch {set fdata [::FF ff_file_content]} if {$fdata != ""} { set ffmd5 [::md5::md5 -hex $fdata] unset fdata set cur_ff [::FF cget -forcefield] set cur_file [::FF fffile] puts "\nForcefield set to: $cur_ff\n File: $cur_file \t md5 sum: $ffmd5\n" } } } # # The stages, ignoring everything else like the flowchart # set ok 0 set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND LOWER(item) = 'flowchart'"] 0]] if {[string length $tmp] > 2} { foreach {item data} $tmp { switch $item { "StageHandler" { ::MD::Stage::Handler stageHandler -workspace ::workspace stageHandler fromString $data set ok 1 } } } } else { # No flowchart, but maybe a stagehandler... set data [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND LOWER(item) = 'stagehandler'"] 0]] if {[string length $data] > 2} { ::MD::Stage::Handler stageHandler -workspace ::workspace stageHandler fromString $data set ok 1 } } unset -nocomplain tmp if {!$ok} { error "Could not find the stage information!" } # # Other tools that we need # ::MD::TaskManager taskmanager if {[file exists Job.xml]} { file delete -force Job.xml } ::MD::Results::Handler Results -file Job.xml # # Finally, do the real work # set stage [stageHandler getInitialStage] $stage configure -workspace ::workspace -workingdirectory [pwd] $stage run 0 # # And save any unsaved results # Results save # # Write down the final workspace if this job was started by another # if {$::job::parent > 0} { set fd [open "final_workspace.txt" "w"] puts $fd [::workspace toString] close $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-stage-start-2eadd147-bac6-432d-9192-3b4dc89f77f9 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-2eadd147-bac6-432d-9192-3b4dc89f77f9 Options {-description {This flowchart performs a simple deposition simulation of a pre-defined gas-phase atom or molecule onto a surface. Start with a surface slab structure with an atom or a molecule in the vacucum. The atom or the molecule must belong to a subset. The flowchart uses a 'LAMMPS' stage to perform the simulation. Inside the 'LAMMPS' stage are 'Initialize', 'Initialize Velocities', and 'Deposition' stages. Please refer to the documentation or relevant tutorials on the adjustable parameters inside the 'Deposition' stage. The adjustable parameters in the 'Variable' stage are: tstep = 1 fs The time step for the dynamics. T = 300 K The temperature for thermos tatted atoms. } -summary {Simple deposition simulation with MedeA Deposition} -stageid 1 -stdout stdout -master .dialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-lammps-stage-c30d9c47-ce29-4154-8267-21b81152ee46 MD::LAMMPS::Batch ::MD::LAMMPS::Stage { Base { Class ::MD::LAMMPS::Stage Version 1.2 Id md-lammps-stage-c30d9c47-ce29-4154-8267-21b81152ee46 Options {-results ::Results -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,connectedFrom {md-stage-variables-f4859275-3324-43ac-801c-d979418c36c8 out} in,anchor n} myOutput {out,text out out,connectedTo {} out,anchor s} } } Class ::MD::LAMMPS::Stage Version 1.0 StageHandler { Class ::MD::Stage::Handler Version 1.2 Stages { md-lammps-stage-e5a216e7-6015-4b70-929e-c49dc5e470c1 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Initialize { Class ::MD::LAMMPS::Stage::Initialize Version 1.2 Id md-lammps-stage-e5a216e7-6015-4b70-929e-c49dc5e470c1 Options {-architecture CPU -useqeqsm 1 -useqeqreax 1 -nonbondcutoff 9.5 -tailcorrections 1 -kspace_line {} -qeqsmtol 1.0e-6 -qeqreaxtol 1.0e-6 -qeqcombfreq 1 -nonbondmethod PPPM -qeqcombtol 0.01 -nonbondprecision 0.00001 -qeqsmiter 100 -nonbondskin 2.0 -qeqcombwrite 0 -qeqsmfreq 1 -qeqreaxfreq 1 -periodicity {3-d periodic} -useqeqcomb 1 -ff ::fF0 -stageid 1 -stdout stdout -master .dialog5 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-stage-start-bd7e23ff-cf46-49d7-a52f-bf3c5908e6e4 out}} myOutput {out,text out out,connectedTo {md-lammps-stage-223140e5-0a7d-48c4-ab35-cf6c813227a9 in} out,anchor s} } } md-lammps-stage-223140e5-0a7d-48c4-ab35-cf6c813227a9 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Velocities { Class ::MD::LAMMPS::Stage::Velocities Version 1.2 Id md-lammps-stage-223140e5-0a7d-48c4-ab35-cf6c813227a9 Options {-zerorotation 0 -autorandom 0 -randomseed 72489 -temperature {$T} -zerotranslation 1 -ff ::fF0 -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-lammps-stage-e5a216e7-6015-4b70-929e-c49dc5e470c1 out}} myOutput {out,text out out,connectedTo {md-lammps-stage-bde3c4d0-09ec-430c-83e0-599c57bfdbd4 in} out,anchor s} } } md-lammps-stage-bde3c4d0-09ec-430c-83e0-599c57bfdbd4 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Deposition { Class ::MD::LAMMPS::Stage::Deposition Version 1.2 Id md-lammps-stage-bde3c4d0-09ec-430c-83e0-599c57bfdbd4 Options {-timestep {$tstep} -species_list {1,region_hi 80 2,region_hi 80 1,remove_deposit 0 1,impact 300 2,total_deposits 100 1,trj_file trajectory.xyz 1,relaxation {4 ps} 1,xdeg_lo 0.0 2,xdeg_lo 0.0 1,ydeg_lo 0.0 2,ydeg_lo 0.0 1,group_deposit TMOS 1,dump_file deposited.xyz 2,group_deposit H 1,region_lo 79 1,total_deposits 25 2,remove_deposit 0 2,dump_file deposited.xyz 1,impact_type velocity 1,delay {0 ps} 1,indices {} 2,impact 150 2,region_lo 79 1,xdeg_hi 0.0 2,impact_type velocity 2,delay {0 ps} 2,relaxation {1 ps} 2,trj_file trajectory.xyz 2,indices {} 1,ydeg_hi 0.0 n 2 2,xdeg_hi 0.0 2,ydeg_hi 0.0} -time {100 ps} -controls_list {damping 100 evaporation_freq 500 trajectory_sampling {100 fs} temperature {$T} additional_dump {} time {100 ps} timestep {$tstep} evaporation_region 90 group_thermostat thermoset sampling {10000 samples}} -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-lammps-stage-223140e5-0a7d-48c4-ab35-cf6c813227a9 out}} myOutput {out,text out out,connectedTo {} out,anchor s} } } md-stage-start-bd7e23ff-cf46-49d7-a52f-bf3c5908e6e4 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-bd7e23ff-cf46-49d7-a52f-bf3c5908e6e4 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-lammps-stage-e5a216e7-6015-4b70-929e-c49dc5e470c1,md-lammps-stage-223140e5-0a7d-48c4-ab35-cf6c813227a9 1 md-stage-start-bd7e23ff-cf46-49d7-a52f-bf3c5908e6e4,md-lammps-stage-e5a216e7-6015-4b70-929e-c49dc5e470c1 1 md-lammps-stage-223140e5-0a7d-48c4-ab35-cf6c813227a9,md-lammps-stage-bde3c4d0-09ec-430c-83e0-599c57bfdbd4 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-rectangle-86b87ba0-457d-4c1c-886a-f1b290a8b666 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-86b87ba0-457d-4c1c-886a-f1b290a8b666 Options {-height 238 -selected 0 -description {Time: 100 ps Step: $tstep Depositing species: TMOS H Evaporation region: above 90 Evaporate every 500 steps Applying thermostat to subset: thermoset Temperature: $T; Damping 100 Sampling: 10000 samples Trajectory:100 fs} -fill LightBlue -x 489 -width 160 -y 14 -title Deposition -stage md-lammps-stage-bde3c4d0-09ec-430c-83e0-599c57bfdbd4} } md-flowchart-rectangle-9efba8d0-f13f-4e59-b04b-1c92ef97105c ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-9efba8d0-f13f-4e59-b04b-1c92ef97105c Options {-height 120 -selected 0 -description {Initial velocities for $T No net translation Random seed: 72489} -fill LightBlue -x 300 -width 160 -y 14 -title velocities -stage md-lammps-stage-223140e5-0a7d-48c4-ab35-cf6c813227a9} } md-flowchart-oval-8c07c9f6-7c5f-4985-8255-e9f83fb93afb ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-8c07c9f6-7c5f-4985-8255-e9f83fb93afb Options {-height 120 -selected 0 -description {3-d periodic Using ReaxFF potential} -fill LightBlue -x 110 -width 160 -y 94 -title Initialize -stage md-lammps-stage-e5a216e7-6015-4b70-929e-c49dc5e470c1} } md-flowchart-circle1-f21d13a7-8232-4507-b10e-ab3e81b84f00 ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-f21d13a7-8232-4507-b10e-ab3e81b84f00 Options {-height 50 -selected 0 -description {} -fill LightBlue -x 110 -width 50 -y 14 -title Start -stage md-stage-start-bd7e23ff-cf46-49d7-a52f-bf3c5908e6e4} } } Connections { md-flowchart-rectangle-9efba8d0-f13f-4e59-b04b-1c92ef97105c,md-flowchart-rectangle-86b87ba0-457d-4c1c-886a-f1b290a8b666 66 md-flowchart-oval-8c07c9f6-7c5f-4985-8255-e9f83fb93afb,md-flowchart-rectangle-9efba8d0-f13f-4e59-b04b-1c92ef97105c 72 md-flowchart-circle1-f21d13a7-8232-4507-b10e-ab3e81b84f00,md-flowchart-oval-8c07c9f6-7c5f-4985-8255-e9f83fb93afb 76 } } } } md-stage-variables-f4859275-3324-43ac-801c-d979418c36c8 {} ::MD::Stage::Variables { Class ::MD::Stage::Variables Version 1.2 Id md-stage-variables-f4859275-3324-43ac-801c-d979418c36c8 Options {-data {{tstep 0.2 fs} {T 338 K}} -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } } Connections { md-stage-variables-f4859275-3324-43ac-801c-d979418c36c8,md-lammps-stage-c30d9c47-ce29-4154-8267-21b81152ee46 1 md-stage-start-2eadd147-bac6-432d-9192-3b4dc89f77f9,md-stage-variables-f4859275-3324-43ac-801c-d979418c36c8 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-oval-ee2fcaa7-241a-44a4-8bbc-5c545c031ff9 ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-ee2fcaa7-241a-44a4-8bbc-5c545c031ff9 Options {-height 120 -selected 0 -description {tstep = 0.2 fs T = 338 K} -fill #e6eb7a -x 110 -width 160 -y 94 -title Variables -stage md-stage-variables-f4859275-3324-43ac-801c-d979418c36c8} } md-flowchart-circle1-adb325a1-66dc-4547-a24b-f57bf6784499 ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-adb325a1-66dc-4547-a24b-f57bf6784499 Options {-height 50 -selected 0 -description {} -fill #e6eb7a -x 110 -width 50 -y 14 -title Start -stage md-stage-start-2eadd147-bac6-432d-9192-3b4dc89f77f9} } md-flowchart-rectangle-8cf1d685-4be9-4a84-ac4a-a6dd22f643e9 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-8cf1d685-4be9-4a84-ac4a-a6dd22f643e9 Options {-height 120 -selected 0 -description {} -fill #e6eb7a -x 109 -width 160 -y 243 -title LAMMPS -stage md-lammps-stage-c30d9c47-ce29-4154-8267-21b81152ee46} } } Connections { md-flowchart-circle1-adb325a1-66dc-4547-a24b-f57bf6784499,md-flowchart-oval-ee2fcaa7-241a-44a4-8bbc-5c545c031ff9 54 md-flowchart-oval-ee2fcaa7-241a-44a4-8bbc-5c545c031ff9,md-flowchart-rectangle-8cf1d685-4be9-4a84-ac4a-a6dd22f643e9 60 } } } data.workspace {Class ::MD::Workspace Version 1.0 Packages { MD::Db::MaterialsDesign 1.0 MD::Db::ICSD 1.0 MD::Db::COD 1.0 jobcontrol 3.0 Thread 2.8.7 MD::FF 1.0.1 MD::Db 1.1 MD::Db::Pearson 1.0 database 1.0 MD::Db::MetaDb 1.1 MD::Db::NCD 1.0 MD::Db::Pauling 1.0 Utility 1.0 } Variables { scalar ::__ff ReaxFF_CHONFClSi scalar ::__fffile Forcefields.kit::ReaxFF/CHONFClSi.frc scalar ::MedeADb C:/MD/Databases/MedeA.db array ::Units {scalar energy eV} object ::system {::System {@Title Si_3x3x3 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} FFAtomType string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 14 {} Si {0.114884756851 0.125791478935 0.0287597034811} Si1 1 0.0 -1 14 {} Si {0.198218090185 0.209124812268 0.0423062784811} Si2 2 0.0 -1 14 {} Si {0.114884756851 0.292458145601 0.0558528534811} Si3 3 0.0 -1 14 {} Si {0.198218090185 0.0424581456012 0.0152131284811} Si4 4 0.0 -1 14 {} Si {0.281551423518 0.125791478935 0.0558528534811} Si5 5 0.0 -1 14 {} Si {0.031551423518 0.209124812268 0.0152131284811} Si6 6 0.0 -1 14 {} Si {0.281551423518 0.292458145601 0.0287597034811} Si7 7 0.0 -1 14 {} Si {0.031551423518 0.0424581456012 0.0423062784811} Si8 8 0.0 -1 14 {} Si {0.114884756851 0.125791478935 0.0829460034811} Si9 9 0.0 -1 14 {} Si {0.198218090185 0.209124812268 0.0964925784811} Si10 10 0.0 -1 14 {} Si {0.114884756851 0.292458145601 0.110039153481} Si11 11 0.0 -1 14 {} Si {0.198218090185 0.0424581456012 0.0693994284811} Si12 12 0.0 -1 14 {} Si {0.281551423518 0.125791478935 0.110039153481} Si13 13 0.0 -1 14 {} Si {0.031551423518 0.209124812268 0.0693994284811} Si14 14 0.0 -1 14 {} Si {0.281551423518 0.292458145601 0.0829460034811} Si15 15 0.0 -1 14 {} Si {0.031551423518 0.0424581456012 0.0964925784811} Si16 16 0.0 -1 14 {} Si {0.114884756851 0.125791478935 0.137132303481} Si17 17 0.0 -1 14 {} Si {0.198218090185 0.209124812268 0.150678878481} Si18 18 0.0 -1 14 {} Si {0.114884756851 0.292458145601 0.164225453481} Si19 19 0.0 -1 14 {} Si {0.198218090185 0.0424581456012 0.123585728481} Si20 20 0.0 -1 14 {} Si {0.281551423518 0.125791478935 0.164225453481} Si21 21 0.0 -1 14 {} Si {0.031551423518 0.209124812268 0.123585728481} Si22 22 0.0 -1 14 {} Si {0.281551423518 0.292458145601 0.137132303481} Si23 23 0.0 -1 14 {} Si {0.031551423518 0.0424581456012 0.150678878481} Si24 24 0.0 -1 14 {} Si {0.114884756851 0.459124812268 0.0287597034811} Si25 25 0.0 -1 14 {} Si {0.198218090185 0.542458145601 0.0423062784811} Si26 26 0.0 -1 14 {} Si {0.114884756851 0.625791478935 0.0558528534811} Si27 27 0.0 -1 14 {} Si {0.198218090185 0.375791478935 0.0152131284811} Si28 28 0.0 -1 14 {} Si {0.281551423518 0.459124812268 0.0558528534811} Si29 29 0.0 -1 14 {} Si {0.031551423518 0.542458145601 0.0152131284811} Si30 30 0.0 -1 14 {} Si {0.281551423518 0.625791478935 0.0287597034811} Si31 31 0.0 -1 14 {} Si {0.031551423518 0.375791478935 0.0423062784811} Si32 32 0.0 -1 14 {} Si {0.114884756851 0.459124812268 0.0829460034811} Si33 33 0.0 -1 14 {} Si {0.198218090185 0.542458145601 0.0964925784811} Si34 34 0.0 -1 14 {} Si {0.114884756851 0.625791478935 0.110039153481} Si35 35 0.0 -1 14 {} Si {0.198218090185 0.375791478935 0.0693994284811} Si36 36 0.0 -1 14 {} Si {0.281551423518 0.459124812268 0.110039153481} Si37 37 0.0 -1 14 {} Si {0.031551423518 0.542458145601 0.0693994284811} Si38 38 0.0 -1 14 {} Si {0.281551423518 0.625791478935 0.0829460034811} Si39 39 0.0 -1 14 {} Si {0.031551423518 0.375791478935 0.0964925784811} Si40 40 0.0 -1 14 {} Si {0.114884756851 0.459124812268 0.137132303481} Si41 41 0.0 -1 14 {} Si {0.198218090185 0.542458145601 0.150678878481} Si42 42 0.0 -1 14 {} Si {0.114884756851 0.625791478935 0.164225453481} Si43 43 0.0 -1 14 {} Si {0.198218090185 0.375791478935 0.123585728481} Si44 44 0.0 -1 14 {} Si {0.281551423518 0.459124812268 0.164225453481} Si45 45 0.0 -1 14 {} Si {0.031551423518 0.542458145601 0.123585728481} Si46 46 0.0 -1 14 {} Si {0.281551423518 0.625791478935 0.137132303481} Si47 47 0.0 -1 14 {} Si {0.031551423518 0.375791478935 0.150678878481} Si48 48 0.0 -1 14 {} Si {0.114884756851 0.792458145601 0.0287597034811} Si49 49 0.0 -1 14 {} Si {0.198218090185 0.875791478935 0.0423062784811} Si50 50 0.0 -1 14 {} Si {0.114884756851 0.959124812268 0.0558528534811} Si51 51 0.0 -1 14 {} Si {0.198218090185 0.709124812268 0.0152131284811} Si52 52 0.0 -1 14 {} Si {0.281551423518 0.792458145601 0.0558528534811} Si53 53 0.0 -1 14 {} Si {0.031551423518 0.875791478935 0.0152131284811} Si54 54 0.0 -1 14 {} Si {0.281551423518 0.959124812268 0.0287597034811} Si55 55 0.0 -1 14 {} Si {0.031551423518 0.709124812268 0.0423062784811} Si56 56 0.0 -1 14 {} Si {0.114884756851 0.792458145601 0.0829460034811} Si57 57 0.0 -1 14 {} Si {0.198218090185 0.875791478935 0.0964925784811} Si58 58 0.0 -1 14 {} Si {0.114884756851 0.959124812268 0.110039153481} Si59 59 0.0 -1 14 {} Si {0.198218090185 0.709124812268 0.0693994284811} Si60 60 0.0 -1 14 {} Si {0.281551423518 0.792458145601 0.110039153481} Si61 61 0.0 -1 14 {} Si {0.031551423518 0.875791478935 0.0693994284811} Si62 62 0.0 -1 14 {} Si {0.281551423518 0.959124812268 0.0829460034811} Si63 63 0.0 -1 14 {} Si {0.031551423518 0.709124812268 0.0964925784811} Si64 64 0.0 -1 14 {} Si {0.114884756851 0.792458145601 0.137132303481} Si65 65 0.0 -1 14 {} Si {0.198218090185 0.875791478935 0.150678878481} Si66 66 0.0 -1 14 {} Si {0.114884756851 0.959124812268 0.164225453481} Si67 67 0.0 -1 14 {} Si {0.198218090185 0.709124812268 0.123585728481} Si68 68 0.0 -1 14 {} Si {0.281551423518 0.792458145601 0.164225453481} Si69 69 0.0 -1 14 {} Si {0.031551423518 0.875791478935 0.123585728481} Si70 70 0.0 -1 14 {} Si {0.281551423518 0.959124812268 0.137132303481} Si71 71 0.0 -1 14 {} Si {0.031551423518 0.709124812268 0.150678878481} Si72 72 0.0 -1 14 {} Si {0.448218090185 0.125791478935 0.0287597034811} Si73 73 0.0 -1 14 {} Si {0.531551423518 0.209124812268 0.0423062784811} Si74 74 0.0 -1 14 {} Si {0.448218090185 0.292458145601 0.0558528534811} Si75 75 0.0 -1 14 {} Si {0.531551423518 0.0424581456012 0.0152131284811} Si76 76 0.0 -1 14 {} Si {0.614884756851 0.125791478935 0.0558528534811} Si77 77 0.0 -1 14 {} Si {0.364884756851 0.209124812268 0.0152131284811} Si78 78 0.0 -1 14 {} Si {0.614884756851 0.292458145601 0.0287597034811} Si79 79 0.0 -1 14 {} Si {0.364884756851 0.0424581456012 0.0423062784811} Si80 80 0.0 -1 14 {} Si {0.448218090185 0.125791478935 0.0829460034811} Si81 81 0.0 -1 14 {} Si {0.531551423518 0.209124812268 0.0964925784811} Si82 82 0.0 -1 14 {} Si {0.448218090185 0.292458145601 0.110039153481} Si83 83 0.0 -1 14 {} Si {0.531551423518 0.0424581456012 0.0693994284811} Si84 84 0.0 -1 14 {} Si {0.614884756851 0.125791478935 0.110039153481} Si85 85 0.0 -1 14 {} Si {0.364884756851 0.209124812268 0.0693994284811} Si86 86 0.0 -1 14 {} Si {0.614884756851 0.292458145601 0.0829460034811} Si87 87 0.0 -1 14 {} Si {0.364884756851 0.0424581456012 0.0964925784811} Si88 88 0.0 -1 14 {} Si {0.448218090185 0.125791478935 0.137132303481} Si89 89 0.0 -1 14 {} Si {0.531551423518 0.209124812268 0.150678878481} Si90 90 0.0 -1 14 {} Si {0.448218090185 0.292458145601 0.164225453481} Si91 91 0.0 -1 14 {} Si {0.531551423518 0.0424581456012 0.123585728481} Si92 92 0.0 -1 14 {} Si {0.614884756851 0.125791478935 0.164225453481} Si93 93 0.0 -1 14 {} Si {0.364884756851 0.209124812268 0.123585728481} Si94 94 0.0 -1 14 {} Si {0.614884756851 0.292458145601 0.137132303481} Si95 95 0.0 -1 14 {} Si {0.364884756851 0.0424581456012 0.150678878481} Si96 96 0.0 -1 14 {} Si {0.448218090185 0.459124812268 0.0287597034811} Si97 97 0.0 -1 14 {} Si {0.531551423518 0.542458145601 0.0423062784811} Si98 98 0.0 -1 14 {} Si {0.448218090185 0.625791478935 0.0558528534811} Si99 99 0.0 -1 14 {} Si {0.531551423518 0.375791478935 0.0152131284811} Si100 100 0.0 -1 14 {} Si {0.614884756851 0.459124812268 0.0558528534811} Si101 101 0.0 -1 14 {} Si {0.364884756851 0.542458145601 0.0152131284811} Si102 102 0.0 -1 14 {} Si {0.614884756851 0.625791478935 0.0287597034811} Si103 103 0.0 -1 14 {} Si {0.364884756851 0.375791478935 0.0423062784811} Si104 104 0.0 -1 14 {} Si {0.448218090185 0.459124812268 0.0829460034811} Si105 105 0.0 -1 14 {} Si {0.531551423518 0.542458145601 0.0964925784811} Si106 106 0.0 -1 14 {} Si {0.448218090185 0.625791478935 0.110039153481} Si107 107 0.0 -1 14 {} Si {0.531551423518 0.375791478935 0.0693994284811} Si108 108 0.0 -1 14 {} Si {0.614884756851 0.459124812268 0.110039153481} Si109 109 0.0 -1 14 {} Si {0.364884756851 0.542458145601 0.0693994284811} Si110 110 0.0 -1 14 {} Si {0.614884756851 0.625791478935 0.0829460034811} Si111 111 0.0 -1 14 {} Si {0.364884756851 0.375791478935 0.0964925784811} Si112 112 0.0 -1 14 {} Si {0.448218090185 0.459124812268 0.137132303481} Si113 113 0.0 -1 14 {} Si {0.531551423518 0.542458145601 0.150678878481} Si114 114 0.0 -1 14 {} Si {0.448218090185 0.625791478935 0.164225453481} Si115 115 0.0 -1 14 {} Si {0.531551423518 0.375791478935 0.123585728481} Si116 116 0.0 -1 14 {} Si {0.614884756851 0.459124812268 0.164225453481} Si117 117 0.0 -1 14 {} Si {0.364884756851 0.542458145601 0.123585728481} Si118 118 0.0 -1 14 {} Si {0.614884756851 0.625791478935 0.137132303481} Si119 119 0.0 -1 14 {} Si {0.364884756851 0.375791478935 0.150678878481} Si120 120 0.0 -1 14 {} Si {0.448218090185 0.792458145601 0.0287597034811} Si121 121 0.0 -1 14 {} Si {0.531551423518 0.875791478935 0.0423062784811} Si122 122 0.0 -1 14 {} Si {0.448218090185 0.959124812268 0.0558528534811} Si123 123 0.0 -1 14 {} Si {0.531551423518 0.709124812268 0.0152131284811} Si124 124 0.0 -1 14 {} Si {0.614884756851 0.792458145601 0.0558528534811} Si125 125 0.0 -1 14 {} Si {0.364884756851 0.875791478935 0.0152131284811} Si126 126 0.0 -1 14 {} Si {0.614884756851 0.959124812268 0.0287597034811} Si127 127 0.0 -1 14 {} Si {0.364884756851 0.709124812268 0.0423062784811} Si128 128 0.0 -1 14 {} Si {0.448218090185 0.792458145601 0.0829460034811} Si129 129 0.0 -1 14 {} Si {0.531551423518 0.875791478935 0.0964925784811} Si130 130 0.0 -1 14 {} Si {0.448218090185 0.959124812268 0.110039153481} Si131 131 0.0 -1 14 {} Si {0.531551423518 0.709124812268 0.0693994284811} Si132 132 0.0 -1 14 {} Si {0.614884756851 0.792458145601 0.110039153481} Si133 133 0.0 -1 14 {} Si {0.364884756851 0.875791478935 0.0693994284811} Si134 134 0.0 -1 14 {} Si {0.614884756851 0.959124812268 0.0829460034811} Si135 135 0.0 -1 14 {} Si {0.364884756851 0.709124812268 0.0964925784811} Si136 136 0.0 -1 14 {} Si {0.448218090185 0.792458145601 0.137132303481} Si137 137 0.0 -1 14 {} Si {0.531551423518 0.875791478935 0.150678878481} Si138 138 0.0 -1 14 {} Si {0.448218090185 0.959124812268 0.164225453481} Si139 139 0.0 -1 14 {} Si {0.531551423518 0.709124812268 0.123585728481} Si140 140 0.0 -1 14 {} Si {0.614884756851 0.792458145601 0.164225453481} Si141 141 0.0 -1 14 {} Si {0.364884756851 0.875791478935 0.123585728481} Si142 142 0.0 -1 14 {} Si {0.614884756851 0.959124812268 0.137132303481} Si143 143 0.0 -1 14 {} Si {0.364884756851 0.709124812268 0.150678878481} Si144 144 0.0 -1 14 {} Si {0.781551423518 0.125791478935 0.0287597034811} Si145 145 0.0 -1 14 {} Si {0.864884756851 0.209124812268 0.0423062784811} Si146 146 0.0 -1 14 {} Si {0.781551423518 0.292458145601 0.0558528534811} Si147 147 0.0 -1 14 {} Si {0.864884756851 0.0424581456012 0.0152131284811} Si148 148 0.0 -1 14 {} Si {0.948218090185 0.125791478935 0.0558528534811} Si149 149 0.0 -1 14 {} Si {0.698218090185 0.209124812268 0.0152131284811} Si150 150 0.0 -1 14 {} Si {0.948218090185 0.292458145601 0.0287597034811} Si151 151 0.0 -1 14 {} Si {0.698218090185 0.0424581456012 0.0423062784811} Si152 152 0.0 -1 14 {} Si {0.781551423518 0.125791478935 0.0829460034811} Si153 153 0.0 -1 14 {} Si {0.864884756851 0.209124812268 0.0964925784811} Si154 154 0.0 -1 14 {} Si {0.781551423518 0.292458145601 0.110039153481} Si155 155 0.0 -1 14 {} Si {0.864884756851 0.0424581456012 0.0693994284811} Si156 156 0.0 -1 14 {} Si {0.948218090185 0.125791478935 0.110039153481} Si157 157 0.0 -1 14 {} Si {0.698218090185 0.209124812268 0.0693994284811} Si158 158 0.0 -1 14 {} Si {0.948218090185 0.292458145601 0.0829460034811} Si159 159 0.0 -1 14 {} Si {0.698218090185 0.0424581456012 0.0964925784811} Si160 160 0.0 -1 14 {} Si {0.781551423518 0.125791478935 0.137132303481} Si161 161 0.0 -1 14 {} Si {0.864884756851 0.209124812268 0.150678878481} Si162 162 0.0 -1 14 {} Si {0.781551423518 0.292458145601 0.164225453481} Si163 163 0.0 -1 14 {} Si {0.864884756851 0.0424581456012 0.123585728481} Si164 164 0.0 -1 14 {} Si {0.948218090185 0.125791478935 0.164225453481} Si165 165 0.0 -1 14 {} Si {0.698218090185 0.209124812268 0.123585728481} Si166 166 0.0 -1 14 {} Si {0.948218090185 0.292458145601 0.137132303481} Si167 167 0.0 -1 14 {} Si {0.698218090185 0.0424581456012 0.150678878481} Si168 168 0.0 -1 14 {} Si {0.781551423518 0.459124812268 0.0287597034811} Si169 169 0.0 -1 14 {} Si {0.864884756851 0.542458145601 0.0423062784811} Si170 170 0.0 -1 14 {} Si {0.781551423518 0.625791478935 0.0558528534811} Si171 171 0.0 -1 14 {} Si {0.864884756851 0.375791478935 0.0152131284811} Si172 172 0.0 -1 14 {} Si {0.948218090185 0.459124812268 0.0558528534811} Si173 173 0.0 -1 14 {} Si {0.698218090185 0.542458145601 0.0152131284811} Si174 174 0.0 -1 14 {} Si {0.948218090185 0.625791478935 0.0287597034811} Si175 175 0.0 -1 14 {} Si {0.698218090185 0.375791478935 0.0423062784811} Si176 176 0.0 -1 14 {} Si {0.781551423518 0.459124812268 0.0829460034811} Si177 177 0.0 -1 14 {} Si {0.864884756851 0.542458145601 0.0964925784811} Si178 178 0.0 -1 14 {} Si {0.781551423518 0.625791478935 0.110039153481} Si179 179 0.0 -1 14 {} Si {0.864884756851 0.375791478935 0.0693994284811} Si180 180 0.0 -1 14 {} Si {0.948218090185 0.459124812268 0.110039153481} Si181 181 0.0 -1 14 {} Si {0.698218090185 0.542458145601 0.0693994284811} Si182 182 0.0 -1 14 {} Si {0.948218090185 0.625791478935 0.0829460034811} Si183 183 0.0 -1 14 {} Si {0.698218090185 0.375791478935 0.0964925784811} Si184 184 0.0 -1 14 {} Si {0.781551423518 0.459124812268 0.137132303481} Si185 185 0.0 -1 14 {} Si {0.864884756851 0.542458145601 0.150678878481} Si186 186 0.0 -1 14 {} Si {0.781551423518 0.625791478935 0.164225453481} Si187 187 0.0 -1 14 {} Si {0.864884756851 0.375791478935 0.123585728481} Si188 188 0.0 -1 14 {} Si {0.948218090185 0.459124812268 0.164225453481} Si189 189 0.0 -1 14 {} Si {0.698218090185 0.542458145601 0.123585728481} Si190 190 0.0 -1 14 {} Si {0.948218090185 0.625791478935 0.137132303481} Si191 191 0.0 -1 14 {} Si {0.698218090185 0.375791478935 0.150678878481} Si192 192 0.0 -1 14 {} Si {0.781551423518 0.792458145601 0.0287597034811} Si193 193 0.0 -1 14 {} Si {0.864884756851 0.875791478935 0.0423062784811} Si194 194 0.0 -1 14 {} Si {0.781551423518 0.959124812268 0.0558528534811} Si195 195 0.0 -1 14 {} Si {0.864884756851 0.709124812268 0.0152131284811} Si196 196 0.0 -1 14 {} Si {0.948218090185 0.792458145601 0.0558528534811} Si197 197 0.0 -1 14 {} Si {0.698218090185 0.875791478935 0.0152131284811} Si198 198 0.0 -1 14 {} Si {0.948218090185 0.959124812268 0.0287597034811} Si199 199 0.0 -1 14 {} Si {0.698218090185 0.709124812268 0.0423062784811} Si200 200 0.0 -1 14 {} Si {0.781551423518 0.792458145601 0.0829460034811} Si201 201 0.0 -1 14 {} Si {0.864884756851 0.875791478935 0.0964925784811} Si202 202 0.0 -1 14 {} Si {0.781551423518 0.959124812268 0.110039153481} Si203 203 0.0 -1 14 {} Si {0.864884756851 0.709124812268 0.0693994284811} Si204 204 0.0 -1 14 {} Si {0.948218090185 0.792458145601 0.110039153481} Si205 205 0.0 -1 14 {} Si {0.698218090185 0.875791478935 0.0693994284811} Si206 206 0.0 -1 14 {} Si {0.948218090185 0.959124812268 0.0829460034811} Si207 207 0.0 -1 14 {} Si {0.698218090185 0.709124812268 0.0964925784811} Si208 208 0.0 -1 14 {} Si {0.781551423518 0.792458145601 0.137132303481} Si209 209 0.0 -1 14 {} Si {0.864884756851 0.875791478935 0.150678878481} Si210 210 0.0 -1 14 {} Si {0.781551423518 0.959124812268 0.164225453481} Si211 211 0.0 -1 14 {} Si {0.864884756851 0.709124812268 0.123585728481} Si212 212 0.0 -1 14 {} Si {0.948218090185 0.792458145601 0.164225453481} Si213 213 0.0 -1 14 {} Si {0.698218090185 0.875791478935 0.123585728481} Si214 214 0.0 -1 14 {} Si {0.948218090185 0.959124812268 0.137132303481} Si215 215 0.0 -1 14 {} Si {0.698218090185 0.709124812268 0.150678878481} Si216 216 0.0 -1 14 {} Si {1.52144353074 0.468687622425 0.834575639119} Si217 217 0.0 -1 8 {} O {1.55917344484 0.561106660011 0.825901795936} O1 218 0.0 -1 8 {} O {1.55917344484 0.468687622425 0.851923325484} O2 219 0.0 -1 8 {} O {1.55917344484 0.376268584839 0.825901795936} O3 220 0.0 -1 8 {} O {1.40825378843 0.468687622425 0.834575639119} O4 221 0.0 -1 6 {} C {1.50056849681 0.628981300448 0.822366262031} C1 222 0.0 -1 6 {} C {1.57455248591 0.548599463959 0.858994393296} C2 223 0.0 -1 6 {} C {1.64853647501 0.368801618548 0.822366262031} C3 224 0.0 -1 6 {} C {1.36211666521 0.548599463959 0.834575639119} C4 225 0.0 -1 1 {} H {1.52325652861 0.686944910821 0.826418926844} H1 226 0.0 -1 1 {} H {1.44021822067 0.615579362248 0.826587431675} H2 227 0.0 -1 1 {} H {1.49564447891 0.633741866991 0.811523272935} H3 228 0.0 -1 1 {} H {1.52698442285 0.592744540202 0.856252273049} H4 229 0.0 -1 1 {} H {1.63459774158 0.572546387812 0.856099357407} H5 230 0.0 -1 1 {} H {1.57325072982 0.538576735379 0.869769858709} H6 231 0.0 -1 1 {} H {1.66731651695 0.422171426746 0.816516338116} H7 232 0.0 -1 1 {} H {1.65819902082 0.313055214082 0.816516338116} H8 233 0.0 -1 1 {} H {1.68503102253 0.36575221931 0.831496955222} H9 234 0.0 -1 1 {} H {1.39835459035 0.595330004909 0.839713948396} H10 235 0.0 -1 1 {} H {1.30352786705 0.540581770686 0.839713948396} H11 236 0.0 -1 1 {} H {1.3509412287 0.567955887798 0.824299020566} H12 237 0.0 -1 1 {} H {0.352760550176 0.4999999974 0.785816237464} H 238 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} {16.25589 16.25589 100 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{16.25589 0 0} {0 16.25589 0} {0 0 100}} {{0.0615161642949 0 0} {0 0.0615161642949 0} {0 0 0.01}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 155 148 0 0 31 24 0 0 173 168 0 0 209 208 0 0 127 30 0 0 59 52 0 0 146 145 0 0 203 170 0 0 143 68 0 0 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{0 0 0} 0 402 219 223 {0 0 0} 0 403 220 224 {0 0 0} 0 404 221 225 {0 0 0} 0 405 221 226 {0 0 0} 0 406 221 227 {0 0 0} 0 407 222 228 {0 0 0} 0 408 222 229 {0 0 0} 0 409 222 230 {0 0 0} 0 410 223 231 {0 0 0} 0 411 223 232 {0 0 0} 0 412 223 233 {0 0 0} 0 413 224 234 {0 0 0} 0 414 224 235 {0 0 0} 0 415 224 236 {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 {#65d9f0} {} 0 1 0 0 1 thermoset Subset_thermoset atom 0 {#65d9f0} {} 0 1 0 0 1 H Subset_H atom 0 {#65d9f0} {} 0 1 0 0 1 TMOS Subset_TMOS atom 0 @end @Columns Subset_H Atom reference Atom @end @data 237 @end @Columns Subset_TMOS Atom reference Atom @end @data 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 @end @Columns Subset_thermoset Atom reference Atom @end @data 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 @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 ? {} {} {} {}}} } } }