job.id 539 job.name {ENU2 near SiN-H surface Si3N4 bulk(full Si-H, N-H)} job.description { } job.status finished job.submitted {2025-06-02 21:19:24} job.started {2025-06-02 21:19:24} job.finished {2025-06-03 00:32:13} job.queue 19 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 4 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 $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-vasp6api-stage-a44d4725-a206-4e5a-a6a5-e657448d590c MD::VASP6api::Batch ::MD::VASP6api::Stage { Base { Class ::MD::VASP6api::Stage Version 1.2 Id md-vasp6api-stage-a44d4725-a206-4e5a-a6a5-e657448d590c Options {-system {$system} -results ::Results -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -Base::system {$system} -workingdirectory .} } Class ::MD::VASP6api::Stage Version 1.0 VASPOptions { ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {1 1 1} ActualKSpacings {0.477 0.477 0.209} BandStructure/_description_ {} BandStructure/_name_ {} BandStructure/_protocol_id_ 0 BandStructure/_protocol_pid_ 0 BandStructure/_protocol_type_ BandStructure BandStructure/_version_ 2.1 BandStructure/explicitpath 0 BandStructure/labels {} BandStructure/maxpoints 40 BandStructure/module VASP BandStructure/npertask 40 BandStructure/npoints {} BandStructure/symmetrypoints {} BandStructure/vertices {} DDH-DSH_decay 1.26 DDH-DSH_longrange 0.1 DimerVASP 0 Efield_direction x-axis ElPhonmode 0 FFTcharges 0 GWRcalc {quasiparticle shifts} GWRmode 0 GW_ismear Gaussian GW_metals 0 GW_mporder 1 GW_sigma 0.2 GW_sigmaGauss 0.05 GWalgorithm {eigenvalues for G (GW0)} GWcalc {quasiparticle shifts} GWmode 0 Gshift 1 HF_Gshift 1 HF_amix 0.2 HF_bstr_kmesh {as for non-local exchange} HF_kInputmode {set spacing between k-points} HF_kPointMode 0 HF_kSpacing 0.5 HF_nk1_base 1 HF_nk2_base 1 HF_nk3_base 1 HF_nkodd 0 HF_nkx 4 HF_nky 4 HF_nkz 4 HF_timestep 0.4 HF_timestep_initial 0.4 MLFF_Task_MD {Create forcefield by on-the-fly learning} ML_Gwidth_angular {} ML_Gwidth_radial 0.5 ML_Rcut_angular 5.0 ML_Rcut_radial 8.0 ML_atomicEnergy 0 ML_atomicenergy {} ML_energyscaling {average energy of training data} ML_handleOverflow 1 ML_heatFlux 0 ML_lmax 3 ML_nMLFFstepsmin {} ML_nbasisfunct_angular 8 ML_nbasisfunct_radial 12 ML_nconfigstemp 5 ML_nrefconfigsmax {} ML_nstructuremax {} ML_output_frequency 1 ML_pair-correlation 1 ML_thresholdconfigfactor 0.6 ML_thresholdfactor {} ML_thresholdforceserror 0.002 ML_thresholdsparsification {} ML_thresholdupdate automatic ML_thresholdupdatefactor 1.0 ML_weight_energy 1.0 ML_weight_forces 1.0 ML_weight_radial 0.1 ML_weight_stress 1.0 MP2mode 0 NEBinVASP 0 TDHFmode 0 TimeEv_nbands_occ {} TimeEv_nbands_unocc {} TimeEvmode 0 TimeStep_definition {via complex shift} _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ VASP _version_ 2.4 acfdt-rpa_metals 0 addgrid 0 algo {Normal (blocked Davidson)} algoHF {Damped molecular dynamics} amix 0.2 apaco {} applyMLFF_ElPhon 0 applyMLFF_MT 0 applyMLFF_OPT 0 applyMLFF_SP 0 apply_localization immediately apply_solvation 0 backgroundCharge 0 bandstructure 0 cshift 0.1 cshiftGW {} cshiftTimeEv {} default_encut 400.000 delayeach 0 description {} displacement 0.015 displacement_number 1 dos 0 dos_Gshift 1 dos_ismear {Tetrahedron method} dos_kInputmode {set spacing between k-points} dos_kSpacing 0.25 dos_mporder 1 dos_nkodd 0 dos_nkx 9 dos_nkxmult 2 dos_nky 9 dos_nkymult 2 dos_nkz 9 dos_nkzmult 2 dos_projection {automatic choice} dos_sigma 0.2 dos_sigmaGauss 0.05 ediff 1.0e-05 ediffg -0.02 efield 0 efield_dir none elastic 0 elements_sites elements elphon_calculation {Single configuration (Zacharias-Giustino)} elphon_nstruct 100 elphon_temperature 0.0 emax {} emin {} enaug {} encut {} encutGW {} encut_nmr {} engine {for GPUs} explicitKPoints 0 extrainput {} file_return Normal fixcharg 0 functional {Density functional} gwr_nomega 16 gwr_sigma 0.1 gwr_tempmode {T = 0K (systems with band gap)} hybrid_functional HSE06 ibrion -1 icharg {Atomic charge densities} images 3 increase_encut 0 indepParticleApprox_TimeEv 0 initialDimerDir {} iniwav {Random numbers} involveMLFF_MD 0 isif {} ismear Methfessel-Paxton ispin 0 istart 0 isym {} iwave {from scratch} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set spacing between k-points} kSpacing 0.5 kblock {} kpoints {} lEoF 0 l_parameter {} laechg 0 lcharg 0 ldapu {Standard LDA or GGA} lefg 0 lelf 0 lepsilon 0 lhyperfine 0 lmaxHF {lmax = 4} lmaxaeGW {full shape up to lmax = 4} lmaxmp2 {up to lmax = 2} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Reciprocal space} lscalapack 0 lsol 0 lspectral 1 ltmp2_nomega 6 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism {Defined by model} maxbandpoints 40 maxmem {} meta-GGA revTPSS modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 200 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 4 nkxmult 1 nky 4 nkymult 1 nkz 4 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 0 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 14 Si 1 H 6 C 7 N}} potentials_version {Version 54} potim {} prec Normal precision Normal precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 refit_MLFF {for fast running applications} response 0 response_ismear {Tetrahedron with Bloechl corrections} response_kmesh {as for DOS and optics} response_mporder 1 response_sigma 0.2 response_sigmaGauss 0.05 restart_MLFF {} restart_MLFF_prefix {} restart_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} rpar_calculation {single point energy (all systems)} rpar_convergence 0.02 rpar_mintrjfrequency 1 rpar_nomega 12 rpar_nsteps 100 rpar_sigma 0.1 rpar_tempmode {T = 0K (systems with band gap)} scissors {} sigma 0.2 sigmaGauss 0.05 sltmp2_estop {} sltmp2_nstorb {} smass {} smass_real {} solvation_energy 0 solvent_dielectric 78.4 spinaxis_x {} spinaxis_y {} spinaxis_z {} spininterpol Vosko-Wilk-Nusair spring -5 summary {ENU2 near SiN-H surface Si3N4 bulk(full Si-H, N-H)} tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.8 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals None van_der_Waals_functional optB86b-vdW vibrations 0 voskown {} weights {} workfunction 0} SimulationOptions { _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ Simulation _version_ 2.0 a 1 alpha 1 andersen_prob 0.1 averagefrequency 40.0 b 1 beta 1 c 1 calculation {Structure Optimization} convergence 0.02 eachstep 0 econvergence 1.0e-03 endtemperature {} ensemble {micro canonical (nVE)} gamma 1 mintrjfile trajectory.data mintrjfrequency 1 nosemass {} npt_alpha constrain npt_aparam none npt_beta constrain npt_bparam none npt_constraints isotropic npt_cparam none npt_gamma constrain npt_monitoralpha none npt_monitoraparam none npt_monitorbeta none npt_monitorbparam none npt_monitorcparam none npt_monitorgamma none npt_monitorvolume monitor npt_volume none nsteps 800 nve_thermostat Nosé-Hoover nvt_thermostat Nosé-Hoover paircorrdistance 16.0 paircorrslots 256 pmass {} relaxalgo {Conjugate Gradient} relaxatompos 1 relaxatoms 1 relaxcell 0 relaxvolume 0 restart_md {} restart_md_prefix {} strain 0.01 strains 0.005 temperature 298.0 time 120.0 timestep 4.0 trjfile trajectory.data trjfrequency 1 use_wavecars 0 version 6 yinatoms {} yinyang 0 } } md-stage-start-11e13aa2-0f93-413f-a9aa-a1f731369e62 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-11e13aa2-0f93-413f-a9aa-a1f731369e62 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-11e13aa2-0f93-413f-a9aa-a1f731369e62,md-vasp6api-stage-a44d4725-a206-4e5a-a6a5-e657448d590c 1 } } data.workspace {Class ::MD::Workspace Version 1.0 Packages { MD::Db::MaterialsDesign 1.0 MD::Db::ICSD 1.0 MD::Db::COD 1.0 jobcontrol 3.0 Thread 2.8.7 MD::FF 1.0.1 MD::Db 1.1 MD::Db::Pearson 1.0 database 1.0 MD::Db::MetaDb 1.1 MD::Db::NCD 1.0 MD::Db::Pauling 1.0 Utility 1.0 } Variables { scalar ::MedeADb C:/MD_3.10.0/Databases/MedeA.db array ::Units {scalar energy eV} object ::system {::System {@Title Si3 N4 (COD #1532515) (0 0 1) surface_2x2x1 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Freeze int 0 Name string {{}} Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 7 {} {0.34598427464 0.00553965669102 0.455217262805} 0 N1 1 0.0 1 7 {} {0.481410039673 0.337614605009 0.457903941389} 0 N2 2 0.0 1 7 {} {0.165575811113 0.157005172434 0.456751948595} 0 N3 3 0.0 1 7 {} {0.14861411 0.48860109 0.2146175} 7 N4 4 0.0 1 7 {} {0.01123797 0.15988932 0.21462446} 7 N5 5 0.0 1 7 {} {0.33989775 0.35113316 0.21464689} 7 N6 6 0.0 1 7 {} {0.352045363644 0.0177002453357 0.360051634898} 0 N7 7 0.0 1 7 {} {0.480283139414 0.334395642926 0.360830967518} 0 N8 8 0.0 1 7 {} {0.167108610805 0.149483862643 0.360304485851} 0 N9 9 0.0 1 7 {} {0.14779532 0.48217247 0.31054747} 7 N10 10 0.0 1 7 {} {0.01779295 0.16558934 0.31055009} 7 N11 11 0.0 1 7 {} {0.33437158 0.35216447 0.31057808} 7 N12 12 0.0 1 7 {} {0.34922017 0.01678314 0.26288191} 7 N13 13 0.0 1 7 {} {0.48311296 0.33233676 0.26287913} 7 N14 14 0.0 1 7 {} {0.16757642 0.15068941 0.2628531} 7 N15 15 0.0 1 7 {} {0.144879153601 0.48333417647 0.409415339504} 0 N16 16 0.0 1 7 {} {0.0172694514757 0.166304146275 0.408174881007} 0 N17 17 0.0 1 7 {} {0.329481226656 0.348151331821 0.407114137375} 0 N18 18 0.0 1 7 {} {0.16662892 0.33326288 0.25684289} 7 N19 19 0.0 1 7 {} {0.331985381006 0.164558101477 0.414106958996} 0 N20 20 0.0 1 7 {} {0.166011363356 0.334549211713 0.360528766517} 0 N21 21 0.0 1 7 {} {0.33333244 0.16664919 0.31129208} 7 N22 22 0.0 1 7 {} {0.157215916784 0.331644865679 0.466221048455} 0 N23 23 0.0 1 7 {} {0.33328421 0.16654483 0.20733158} 7 N24 24 0.0 1 14 {} {0.275237361391 0.382654218084 0.448038410745} 0 Si1 25 0.0 1 14 {} {0.112616753767 0.427444548538 0.465026920739} 0 Si2 26 0.0 1 14 {} {0.0729029596164 0.194652340719 0.463365218} 0 Si3 27 0.0 1 14 {} {0.20360839 0.11880547 0.21302831} 7 Si4 28 0.0 1 14 {} {0.38101959 0.08461255 0.21303903} 7 Si5 29 0.0 1 14 {} {0.41519436 0.29620782 0.21305766} 7 Si6 30 0.0 1 14 {} {0.29583199204 0.387070166931 0.357924839906} 0 Si7 31 0.0 1 14 {} {0.11227266299 0.412943080972 0.360821720969} 0 Si8 32 0.0 1 14 {} {0.088610083746 0.202438139815 0.360148974242} 0 Si9 33 0.0 1 14 {} {0.20248645 0.11363101 0.3112823} 7 Si10 34 0.0 1 14 {} {0.38633728 0.08881698 0.31129389} 7 Si11 35 0.0 1 14 {} {0.41115068 0.29748595 0.31130465} 7 Si12 36 0.0 1 14 {} {0.29773245 0.3860403 0.26125156} 7 Si13 37 0.0 1 14 {} {0.11384716 0.41158546 0.26124145} 7 Si14 38 0.0 1 14 {} {0.08832077 0.20216634 0.26122914} 7 Si15 39 0.0 1 14 {} {0.199292262929 0.112619656836 0.410398916651} 0 Si16 40 0.0 1 14 {} {0.387692503844 0.0884534450227 0.409447169268} 0 Si17 41 0.0 1 14 {} {0.406348394463 0.294579964547 0.409317348597} 0 Si18 42 0.0 1 1 {} {0.324836136689 0.0333628213952 0.481733663261} 0 H1 43 0.0 1 1 {} {0.457673841401 0.280802302824 0.481413178989} 0 H2 44 0.0 1 1 {} {0.187053995858 0.136968445334 0.485698768139} 0 H3 45 0.0 1 1 {} {0.15045792 0.45312075 0.18607633} 7 H4 46 0.0 1 1 {} {0.04664564 0.19723742 0.18607631} 7 H5 47 0.0 1 1 {} {0.3020805 0.34863227 0.18617208} 7 H6 48 0.0 1 1 {} {0.16730753 0.15323289 0.17434984} 7 H7 49 0.0 1 1 {} {0.34661296 0.01383654 0.17438726} 7 H8 50 0.0 1 1 {} {0.48594786 0.3325384 0.17439503} 7 H9 51 0.0 1 7 {} {0.349139051988 0.508709633022 0.456263841602} 0 N25 52 0.0 1 7 {} {0.483532543742 0.838742599664 0.457839372464} 0 N26 53 0.0 1 7 {} {0.167752312861 0.660203666107 0.456699650655} 0 N27 54 0.0 1 7 {} {0.14861411 0.98860109 0.2146175} 7 N28 55 0.0 1 7 {} {0.01123797 0.65988932 0.21462446} 7 N29 56 0.0 1 7 {} {0.33989775 0.85113316 0.21464689} 7 N30 57 0.0 1 7 {} {0.352125380969 0.51773032789 0.360171645787} 0 N31 58 0.0 1 7 {} {0.480839778038 0.834096110195 0.360643907391} 0 N32 59 0.0 1 7 {} {0.166757765782 0.649276747278 0.360170480893} 0 N33 60 0.0 1 7 {} {0.14779532 0.98217247 0.31054747} 7 N34 61 0.0 1 7 {} {0.01779295 0.66558934 0.31055009} 7 N35 62 0.0 1 7 {} {0.33437158 0.85216447 0.31057808} 7 N36 63 0.0 1 7 {} {0.34922017 0.51678313 0.26288191} 7 N37 64 0.0 1 7 {} {0.48311296 0.83233676 0.26287913} 7 N38 65 0.0 1 7 {} {0.16757642 0.65068941 0.2628531} 7 N39 66 0.0 1 7 {} {0.144284285793 0.982204964737 0.409153569733} 0 N40 67 0.0 1 7 {} {0.0166784286598 0.66552715484 0.408613873296} 0 N41 68 0.0 1 7 {} {0.329739163117 0.846696759262 0.406456759835} 0 N42 69 0.0 1 7 {} {0.16662892 0.83326288 0.25684289} 7 N43 70 0.0 1 7 {} {0.332562431969 0.66521293957 0.413697286252} 0 N44 71 0.0 1 7 {} {0.165798470138 0.834107627229 0.360716885797} 0 N45 72 0.0 1 7 {} {0.33333244 0.66664919 0.31129208} 7 N46 73 0.0 1 7 {} {0.157663434636 0.831245648121 0.467402458963} 0 N47 74 0.0 1 7 {} {0.33328421 0.66654483 0.20733158} 7 N48 75 0.0 1 14 {} {0.274341611625 0.878734241584 0.447487066316} 0 Si19 76 0.0 1 14 {} {0.112868643587 0.923157545623 0.463762482408} 0 Si20 77 0.0 1 14 {} {0.0691308874183 0.69095741997 0.46624328426} 0 Si21 78 0.0 1 14 {} {0.20360839 0.61880547 0.21302831} 7 Si22 79 0.0 1 14 {} {0.38101959 0.58461255 0.21303903} 7 Si23 80 0.0 1 14 {} {0.41519436 0.79620782 0.21305766} 7 Si24 81 0.0 1 14 {} {0.296103887438 0.886218569455 0.358056016287} 0 Si25 82 0.0 1 14 {} {0.111668599766 0.911620809895 0.360562106965} 0 Si26 83 0.0 1 14 {} {0.0880729134816 0.701623719183 0.360627630482} 0 Si27 84 0.0 1 14 {} {0.20248645 0.61363101 0.3112823} 7 Si28 85 0.0 1 14 {} {0.38633728 0.58881698 0.31129389} 7 Si29 86 0.0 1 14 {} {0.41115068 0.79748595 0.31130465} 7 Si30 87 0.0 1 14 {} {0.29773245 0.8860403 0.26125156} 7 Si31 88 0.0 1 14 {} {0.11384716 0.91158546 0.26124145} 7 Si32 89 0.0 1 14 {} {0.08832077 0.70216634 0.26122914} 7 Si33 90 0.0 1 14 {} {0.200779761591 0.614558541625 0.410433087733} 0 Si34 91 0.0 1 14 {} {0.387597646277 0.589869287184 0.409413294932} 0 Si35 92 0.0 1 14 {} {0.411494649604 0.79651517389 0.410505208293} 0 Si36 93 0.0 1 1 {} {0.325555842924 0.536538811605 0.481967710299} 0 H10 94 0.0 1 1 {} {0.45103701958 0.789804689141 0.484061077135} 0 H11 95 0.0 1 1 {} {0.187206150507 0.636256226561 0.485178870687} 0 H12 96 0.0 1 1 {} {0.15045792 0.95312075 0.18607633} 7 H13 97 0.0 1 1 {} {0.04664564 0.69723742 0.18607631} 7 H14 98 0.0 1 1 {} {0.3020805 0.84863227 0.18617208} 7 H15 99 0.0 1 1 {} {0.16730753 0.65323289 0.17434984} 7 H16 100 0.0 1 1 {} {0.34661295 0.51383654 0.17438726} 7 H17 101 0.0 1 1 {} {0.48594786 0.8325384 0.17439503} 7 H18 102 0.0 1 7 {} {0.849672432016 0.00913122425885 0.455914802026} 0 N49 103 0.0 1 7 {} {0.980408966588 0.33950234321 0.458182679951} 0 N50 104 0.0 1 7 {} {0.675483055184 0.167220264452 0.456992056286} 0 N51 105 0.0 1 7 {} {0.64861411 0.48860109 0.2146175} 7 N52 106 0.0 1 7 {} {0.51123797 0.15988932 0.21462446} 7 N53 107 0.0 1 7 {} {0.83989775 0.35113316 0.21464689} 7 N54 108 0.0 1 7 {} {0.852294749261 0.0172251376946 0.360044136178} 0 N55 109 0.0 1 7 {} {0.981094161456 0.334287580437 0.360424133477} 0 N56 110 0.0 1 7 {} {0.66669776374 0.148721320509 0.360390179273} 0 N57 111 0.0 1 7 {} {0.64779532 0.48217247 0.31054747} 7 N58 112 0.0 1 7 {} {0.51779295 0.16558934 0.31055009} 7 N59 113 0.0 1 7 {} {0.83437158 0.35216447 0.31057808} 7 N60 114 0.0 1 7 {} {0.84922017 0.01678314 0.26288191} 7 N61 115 0.0 1 7 {} {0.98311296 0.33233676 0.26287913} 7 N62 116 0.0 1 7 {} {0.66757642 0.15068941 0.2628531} 7 N63 117 0.0 1 7 {} {0.646586929573 0.481538883838 0.407755388579} 0 N64 118 0.0 1 7 {} {0.51747292358 0.165368243098 0.40978054328} 0 N65 119 0.0 1 7 {} {0.829764746823 0.346145767631 0.405689623373} 0 N66 120 0.0 1 7 {} {0.66662892 0.33326288 0.25684289} 7 N67 121 0.0 1 7 {} {0.833404614592 0.165112651956 0.41317527843} 0 N68 122 0.0 1 7 {} {0.664667053848 0.332570022145 0.361014639807} 0 N69 123 0.0 1 7 {} {0.83333244 0.16664919 0.31129208} 7 N70 124 0.0 1 7 {} {0.66134530027 0.332948833645 0.47016179337} 0 N71 125 0.0 1 7 {} {0.83328421 0.16654483 0.20733158} 7 N72 126 0.0 1 14 {} {0.780694034447 0.375792489092 0.449879314745} 0 Si37 127 0.0 1 14 {} {0.608203069377 0.400513497017 0.451398693995} 0 Si38 128 0.0 1 14 {} {0.567005994811 0.182401100145 0.467724240792} 0 Si39 129 0.0 1 14 {} {0.70360839 0.11880547 0.21302831} 7 Si40 130 0.0 1 14 {} {0.88101959 0.08461255 0.21303903} 7 Si41 131 0.0 1 14 {} {0.91519436 0.29620782 0.21305766} 7 Si42 132 0.0 1 14 {} {0.795867934745 0.38624468809 0.357963898824} 0 Si43 133 0.0 1 14 {} {0.611529135 0.409829397942 0.35847303921} 0 Si44 134 0.0 1 14 {} {0.587269857711 0.199551941358 0.360867140117} 0 Si45 135 0.0 1 14 {} {0.70248645 0.11363101 0.3112823} 7 Si46 136 0.0 1 14 {} {0.88633728 0.08881698 0.31129389} 7 Si47 137 0.0 1 14 {} {0.91115068 0.29748595 0.31130465} 7 Si48 138 0.0 1 14 {} {0.79773245 0.3860403 0.26125156} 7 Si49 139 0.0 1 14 {} {0.61384716 0.41158546 0.26124145} 7 Si50 140 0.0 1 14 {} {0.58832077 0.20216634 0.26122914} 7 Si51 141 0.0 1 14 {} {0.70216677751 0.114049339603 0.410374204171} 0 Si52 142 0.0 1 14 {} {0.888333801921 0.089635615891 0.409045178154} 0 Si53 143 0.0 1 14 {} {0.911197987147 0.295746562741 0.409839233283} 0 Si54 144 0.0 1 1 {} {0.822757007774 0.0354402807863 0.481019008321} 0 H19 145 0.0 1 1 {} {0.953088065494 0.285276735389 0.482752560394} 0 H20 146 0.0 1 1 {} {0.691208819537 0.137664938276 0.484861655968} 0 H21 147 0.0 1 1 {} {0.65045792 0.45312075 0.18607633} 7 H22 148 0.0 1 1 {} {0.54664564 0.19723742 0.18607631} 7 H23 149 0.0 1 1 {} {0.8020805 0.34863227 0.18617208} 7 H24 150 0.0 1 1 {} {0.66730753 0.15323289 0.17434984} 7 H25 151 0.0 1 1 {} {0.84661296 0.01383654 0.17438726} 7 H26 152 0.0 1 1 {} {0.98594786 0.3325384 0.17439503} 7 H27 153 0.0 1 7 {} {0.845787380614 0.503538562791 0.455107947943} 0 N73 154 0.0 1 7 {} {0.981153367473 0.837269214697 0.458482568849} 0 N74 155 0.0 1 7 {} {0.658303882228 0.644767677165 0.457958240805} 0 N75 156 0.0 1 7 {} {0.64861411 0.98860109 0.2146175} 7 N76 157 0.0 1 7 {} {0.51123797 0.65988932 0.21462446} 7 N77 158 0.0 1 7 {} {0.83989775 0.85113316 0.21464689} 7 N78 159 0.0 1 7 {} {0.849963132033 0.516923227295 0.360022455055} 0 N79 160 0.0 1 7 {} {0.980139384668 0.833369878324 0.360732515} 0 N80 161 0.0 1 7 {} {0.665372003141 0.647225511176 0.360562079518} 0 N81 162 0.0 1 7 {} {0.64779532 0.98217247 0.31054747} 7 N82 163 0.0 1 7 {} {0.51779295 0.66558934 0.31055009} 7 N83 164 0.0 1 7 {} {0.83437158 0.85216447 0.31057808} 7 N84 165 0.0 1 7 {} {0.84922017 0.51678313 0.26288191} 7 N85 166 0.0 1 7 {} {0.98311296 0.83233676 0.26287913} 7 N86 167 0.0 1 7 {} {0.66757642 0.65068941 0.2628531} 7 N87 168 0.0 1 7 {} {0.645315682227 0.983393566814 0.409996375171} 0 N88 169 0.0 1 7 {} {0.517089495554 0.664650059317 0.408592747034} 0 N89 170 0.0 1 7 {} {0.828933075087 0.84552387345 0.406850424613} 0 N90 171 0.0 1 7 {} {0.66662892 0.83326288 0.25684289} 7 N91 172 0.0 1 7 {} {0.83156697743 0.663342477894 0.414676961269} 0 N92 173 0.0 1 7 {} {0.66591528894 0.834306511328 0.360816584365} 0 N93 174 0.0 1 7 {} {0.83333244 0.66664919 0.31129208} 7 N94 175 0.0 1 7 {} {0.660541758992 0.828943934416 0.46708655562} 0 N95 176 0.0 1 7 {} {0.83328421 0.66654483 0.20733158} 7 N96 177 0.0 1 14 {} {0.777303350423 0.883187237635 0.447480278719} 0 Si55 178 0.0 1 14 {} {0.614606228906 0.929551253911 0.467511734961} 0 Si56 179 0.0 1 14 {} {0.573961743127 0.694464085973 0.463351111057} 0 Si57 180 0.0 1 14 {} {0.70360839 0.61880547 0.21302831} 7 Si58 181 0.0 1 14 {} {0.88101959 0.58461255 0.21303903} 7 Si59 182 0.0 1 14 {} {0.91519436 0.79620782 0.21305766} 7 Si60 183 0.0 1 14 {} {0.796040296943 0.886274045291 0.358094786442} 0 Si61 184 0.0 1 14 {} {0.612099242512 0.913053955416 0.361254304803} 0 Si62 185 0.0 1 14 {} {0.588160260155 0.702372551163 0.360366937669} 0 Si63 186 0.0 1 14 {} {0.70248645 0.61363101 0.3112823} 7 Si64 187 0.0 1 14 {} {0.88633728 0.58881698 0.31129389} 7 Si65 188 0.0 1 14 {} {0.91115068 0.79748595 0.31130465} 7 Si66 189 0.0 1 14 {} {0.79773245 0.8860403 0.26125156} 7 Si67 190 0.0 1 14 {} {0.61384716 0.91158546 0.26124145} 7 Si68 191 0.0 1 14 {} {0.58832077 0.70216634 0.26122914} 7 Si69 192 0.0 1 14 {} {0.70119609858 0.614458038758 0.410478733634} 0 Si70 193 0.0 1 14 {} {0.888595805095 0.588438044615 0.409348064246} 0 Si71 194 0.0 1 14 {} {0.910489438317 0.795333866761 0.410482306009} 0 Si72 195 0.0 1 1 {} {0.84181637582 0.536857293843 0.484084600724} 0 H28 196 0.0 1 1 {} {0.957561633546 0.780576385887 0.481969064838} 0 H29 197 0.0 1 1 {} {0.702194569123 0.655306764409 0.485490696161} 0 H30 198 0.0 1 1 {} {0.65045792 0.95312075 0.18607633} 7 H31 199 0.0 1 1 {} {0.54664564 0.69723742 0.18607631} 7 H32 200 0.0 1 1 {} {0.8020805 0.84863227 0.18617208} 7 H33 201 0.0 1 1 {} {0.66730753 0.65323289 0.17434984} 7 H34 202 0.0 1 1 {} {0.84661295 0.51383654 0.17438726} 7 H35 203 0.0 1 1 {} {0.98594786 0.8325384 0.17439503} 7 H36 204 0.0 1 14 {} {0.399085818149 0.414966840731 0.614032843652} 0 Si73 205 0.0 1 6 {} {0.510019775618 0.420033946406 0.584873760493} 0 C1 206 0.0 1 14 {} {0.625051766261 0.459929087886 0.621128083273} 0 Si74 207 0.0 1 6 {} {0.63548835822 0.53163217598 0.674575335809} 0 C2 208 0.0 1 14 {} {0.541770605413 0.578220758752 0.683055459401} 0 Si75 209 0.0 1 6 {} {0.441745559379 0.541921065892 0.63927517149} 0 C3 210 0.0 1 8 {} {0.627235505717 0.356712837405 0.637819960773} 0 O1 211 0.0 1 8 {} {0.474841495529 0.537228051001 0.729819542752} 0 O2 212 0.0 1 8 {} {0.360420032623 0.333572368115 0.656219927325} 0 O3 213 0.0 1 8 {} {0.617967030856 0.703950982618 0.685614950719} 0 O4 214 0.0 1 8 {} {0.721176871325 0.531706738492 0.586650387736} 0 O5 215 0.0 1 8 {} {0.30814767788 0.384884166042 0.576239368615} 0 O6 216 0.0 1 6 {} {0.223079911574 0.40029958224 0.58331555918} 0 C4 217 0.0 1 6 {} {0.126760474896 0.303061362464 0.595573635842} 0 C5 218 0.0 1 1 {} {0.241761382056 0.458294888215 0.609391283691} 0 H37 219 0.0 1 1 {} {0.211235390942 0.43126007432 0.552061524382} 0 H38 220 0.0 1 1 {} {0.0638967211567 0.318870948941 0.599039905353} 0 H39 221 0.0 1 1 {} {0.135245197533 0.272022684626 0.627311672713} 0 H40 222 0.0 1 1 {} {0.105733798943 0.245275847598 0.569376960303} 0 H41 223 0.0 1 6 {} {0.503012183214 0.575561649395 0.774066924053} 0 C6 224 0.0 1 6 {} {0.416452450697 0.581988464224 0.796139102921} 0 C7 225 0.0 1 1 {} {0.520141978745 0.52388264128 0.793215785127} 0 H42 226 0.0 1 1 {} {0.572614283504 0.650927526848 0.773714683648} 0 H43 227 0.0 1 1 {} {0.435938550926 0.608043439388 0.830862702557} 0 H44 228 0.0 1 1 {} {0.347043200172 0.507211409832 0.796224994451} 0 H45 229 0.0 1 1 {} {0.400180246836 0.63542853836 0.778303118716} 0 H46 230 0.0 1 6 {} {0.647015084522 0.480701220723 0.717555683663} 0 C8 231 0.0 1 6 {} {0.751524391538 0.49063816654 0.723083785388} 0 C9 232 0.0 1 1 {} {0.632587721793 0.514545223652 0.747126403498} 0 H47 233 0.0 1 1 {} {0.588172864613 0.400000840275 0.71797401943} 0 H48 234 0.0 1 1 {} {0.755746246774 0.455160864129 0.754397852838} 0 H49 235 0.0 1 1 {} {0.811656617754 0.570969796547 0.724106740062} 0 H50 236 0.0 1 1 {} {0.768358150001 0.453579326075 0.695604461548} 0 H51 237 0.0 1 6 {} {0.826281522147 0.591818805994 0.598693227635} 0 C10 238 0.0 1 6 {} {0.881132073491 0.531410943631 0.59903257594} 0 C11 239 0.0 1 1 {} {0.861595984344 0.653617946051 0.573993030439} 0 H52 240 0.0 1 1 {} {0.83358563823 0.627594906023 0.631586594306} 0 H53 241 0.0 1 1 {} {0.962092162583 0.581976339562 0.606437712869} 0 H54 242 0.0 1 1 {} {0.876234641775 0.496488853754 0.566340029514} 0 H55 243 0.0 1 1 {} {0.849313475654 0.471296977662 0.624429129988} 0 H56 244 0.0 1 6 {} {0.581236079266 0.774095767067 0.688529221887} 0 C12 245 0.0 1 6 {} {0.663098814737 0.873736453833 0.708007557504} 0 C13 246 0.0 1 1 {} {0.559964006505 0.786461828966 0.654857871302} 0 H57 247 0.0 1 1 {} {0.512110255225 0.742380263006 0.709408384633} 0 H58 248 0.0 1 1 {} {0.636464463509 0.928890784883 0.709663315365} 0 H59 249 0.0 1 1 {} {0.731860005431 0.906106838604 0.687297699178} 0 H60 250 0.0 1 1 {} {0.6834658427 0.862709700891 0.741896932215} 0 H61 251 0.0 1 6 {} {0.625501177965 0.279742239451 0.609771834572} 0 C14 252 0.0 1 6 {} {0.600429385153 0.186465507447 0.637354141695} 0 C15 253 0.0 1 1 {} {0.569303242313 0.25947686549 0.582671950745} 0 H62 254 0.0 1 1 {} {0.700412038869 0.309432491027 0.593675069995} 0 H63 255 0.0 1 1 {} {0.599081844206 0.127064601436 0.615950637707} 0 H64 256 0.0 1 1 {} {0.525592498705 0.155791771335 0.653221430675} 0 H65 257 0.0 1 1 {} {0.65723513356 0.204789577288 0.663710749632} 0 H66 258 0.0 1 6 {} {0.349325283768 0.234452696741 0.656913123197} 0 C16 259 0.0 1 6 {} {0.242473591122 0.151470038105 0.645086228078} 0 C17 260 0.0 1 1 {} {0.404998225659 0.231454697558 0.634246374886} 0 H67 261 0.0 1 1 {} {0.368897815027 0.222820512731 0.690978402009} 0 H68 262 0.0 1 1 {} {0.186584445172 0.152680626565 0.667931504785} 0 H69 263 0.0 1 1 {} {0.236823310188 0.076637186938 0.647683005261} 0 H70 264 0.0 1 1 {} {0.222266503089 0.160426401968 0.610875069796} 0 H71 265 0.0 1 1 {} {0.53027666235 0.474736943376 0.557265676009} 0 H72 266 0.0 1 1 {} {0.489285258854 0.346267278206 0.569530161598} 0 H73 267 0.0 1 1 {} {0.7067325489 0.605200270838 0.670476268773} 0 H74 268 0.0 1 1 {} {0.471713334582 0.597741520981 0.61182439077} 0 H75 269 0.0 1 1 {} {0.37858517767 0.546713515196 0.6547076831} 0 H76 270 0.0 1 1 {} {0.271500102874 0.351925508758 0.493370897711} 0 H77 271 0.0 -1 1 {} {0.0972311570946 0.438166681647 0.511277669362} 0 H155 272 0.0 -1 1 {} {0.0630555305766 0.168184957886 0.509559693357} 0 H234 273 0.0 -1 1 {} {0.259390067063 0.908614588374 0.490727967734} 0 H314 274 0.0 -1 1 {} {0.0969281829734 0.93408678959 0.509926566357} 0 H395 275 0.0 -1 1 {} {0.12816233446 0.718277641065 0.50622046796} 0 H477 276 0.0 -1 1 {} {0.763752165175 0.399398796378 0.494059202533} 0 H560 277 0.0 -1 1 {} {0.557385974586 0.159651996314 0.514322689428} 0 H644 278 0.0 -1 1 {} {0.759930634072 0.912815512865 0.490328835047} 0 H729 279 0.0 -1 1 {} {0.598223480672 0.940402330596 0.513630783138} 0 H815 280 0.0 -1 1 {} {0.608175811935 0.701757665552 0.508310517802} 0 H902 281 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} {15.22006 15.2200599938 30 90 90 120.000000013} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{15.22006 0 0} {-7.61003 13.1809586 0} {0 0 30}} {{0.0657027633268 0 0} {0.0379335081137 0.0758670162275 0} {0 0 0.0333333333333}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 127 1 0 0 25 22 0 1 37 9 0 0 32 16 0 0 41 7 0 0 37 3 0 0 30 20 0 0 41 17 0 0 32 8 0 0 25 15 0 1 27 23 0 0 35 7 0 0 38 4 0 0 29 23 0 0 29 5 0 0 38 14 0 0 33 21 0 0 36 18 0 0 31 15 0 0 26 2 0 1 24 22 0 1 40 6 0 0 87 12 0 0 36 11 0 0 45 3 0 0 35 13 0 0 26 22 0 1 31 20 0 0 41 1 0 0 106 28 0 0 28 23 0 0 32 20 0 0 84 9 0 0 112 34 0 0 34 12 0 0 37 18 0 0 33 14 0 0 90 15 0 0 38 10 0 0 40 0 0 0 34 6 0 0 40 19 0 0 39 2 0 0 39 19 0 0 26 16 0 1 41 19 0 0 47 5 0 0 44 2 0 0 34 21 0 0 35 11 0 0 30 17 0 0 38 18 0 0 39 8 0 0 31 9 0 0 32 10 0 0 46 4 0 0 27 14 0 0 29 13 0 0 50 29 0 0 57 30 0 0 35 21 0 0 118 40 0 0 115 37 0 0 28 12 0 0 78 3 0 0 30 11 0 0 36 5 0 0 24 17 0 1 49 28 0 0 43 1 0 0 75 0 0 1 133 7 0 0 48 27 0 0 42 0 0 0 33 8 0 0 178 52 0 0 76 73 0 1 88 60 0 0 83 67 0 0 92 58 0 0 88 54 0 0 81 71 0 0 92 68 0 0 83 59 0 0 76 66 0 1 78 74 0 0 86 58 0 0 89 55 0 0 80 74 0 0 80 56 0 0 89 65 0 0 84 72 0 0 87 69 0 0 82 66 0 0 77 53 0 1 75 73 0 1 91 57 0 0 63 36 0 0 87 62 0 0 96 54 0 0 86 64 0 0 77 73 0 1 82 71 0 0 92 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0 0 266 205 0 0 267 207 0 0 268 209 0 0 269 209 0 0 270 24 0 0 271 25 0 0 272 26 0 0 273 75 0 0 274 76 0 0 275 77 0 0 276 126 0 0 277 128 0 0 278 177 0 0 279 178 0 0 280 179 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 1 127 {0 0 0} 0 1 25 22 {0 0 0} 0 2 9 37 {0 0 0} 0 3 32 16 {0 0 0} 0 4 7 41 {0 0 0} 0 5 37 3 {0 0 0} 0 6 30 20 {0 0 0} 0 7 17 41 {0 0 0} 0 8 8 32 {0 0 0} 0 9 15 25 {0 0 0} 0 10 27 23 {0 0 0} 0 11 35 7 {0 0 0} 0 12 4 38 {0 0 0} 0 13 23 29 {0 0 0} 0 14 5 29 {0 0 0} 0 15 14 38 {0 0 0} 0 16 21 33 {0 0 0} 0 17 36 18 {0 0 0} 0 18 31 15 {0 0 0} 0 19 26 2 {0 0 0} 0 20 22 24 {0 0 0} 0 21 6 40 {0 0 0} 0 22 12 87 {0 -1 0} 0 23 11 36 {0 0 0} 0 24 45 3 {0 0 0} 0 25 35 13 {0 0 0} 0 26 26 22 {0 0 0} 0 27 31 20 {0 0 0} 0 28 1 41 {0 0 0} 0 29 28 106 {0 0 0} 0 30 28 23 {0 0 0} 0 31 20 32 {0 0 0} 0 32 9 84 {0 0 0} 0 33 34 112 {0 0 0} 0 34 34 12 {0 0 0} 0 35 37 18 {0 0 0} 0 36 14 33 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0 140 62 81 {0 0 0} 0 141 87 56 {0 0 0} 0 142 68 75 {0 0 0} 0 143 79 100 {0 0 0} 0 144 94 52 {0 0 0} 0 145 51 24 {0 0 0} 0 146 58 184 {0 0 0} 0 147 78 99 {0 0 0} 0 148 93 51 {0 0 0} 0 149 84 59 {0 0 0} 0 150 103 25 {1 0 0} 0 151 127 124 {0 0 0} 0 152 111 139 {0 0 0} 0 153 134 118 {0 0 0} 0 154 109 143 {0 0 0} 0 155 139 105 {0 0 0} 0 156 132 122 {0 0 0} 0 157 119 143 {0 0 0} 0 158 110 134 {0 0 0} 0 159 117 127 {0 0 0} 0 160 129 125 {0 0 0} 0 161 137 109 {0 0 0} 0 162 106 140 {0 0 0} 0 163 125 131 {0 0 0} 0 164 107 131 {0 0 0} 0 165 116 140 {0 0 0} 0 166 123 135 {0 0 0} 0 167 138 120 {0 0 0} 0 168 133 117 {0 0 0} 0 169 128 104 {0 0 0} 0 170 124 126 {0 0 0} 0 171 108 142 {0 0 0} 0 172 114 189 {0 -1 0} 0 173 113 138 {0 0 0} 0 174 147 105 {0 0 0} 0 175 137 115 {0 0 0} 0 176 128 124 {0 0 0} 0 177 133 122 {0 0 0} 0 178 103 143 {0 0 0} 0 179 130 4 {1 0 0} 0 180 130 125 {0 0 0} 0 181 122 134 {0 0 0} 0 182 111 186 {0 0 0} 0 183 136 10 {1 0 0} 0 184 136 114 {0 0 0} 0 185 139 120 {0 0 0} 0 186 116 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232 170 194 {0 0 0} 0 233 161 185 {0 0 0} 0 234 168 178 {0 0 0} 0 235 180 176 {0 0 0} 0 236 188 160 {0 0 0} 0 237 157 191 {0 0 0} 0 238 176 182 {0 0 0} 0 239 158 182 {0 0 0} 0 240 167 191 {0 0 0} 0 241 174 186 {0 0 0} 0 242 189 171 {0 0 0} 0 243 184 168 {0 0 0} 0 244 179 155 {0 0 0} 0 245 175 177 {0 0 0} 0 246 159 193 {0 0 0} 0 247 165 138 {0 0 0} 0 248 164 189 {0 0 0} 0 249 198 156 {0 0 0} 0 250 188 166 {0 0 0} 0 251 179 175 {0 0 0} 0 252 184 173 {0 0 0} 0 253 154 194 {0 0 0} 0 254 181 55 {1 0 0} 0 255 181 176 {0 0 0} 0 256 173 185 {0 0 0} 0 257 162 135 {0 1 0} 0 258 187 61 {1 0 0} 0 259 187 165 {0 0 0} 0 260 190 171 {0 0 0} 0 261 167 186 {0 0 0} 0 262 168 141 {0 1 0} 0 263 191 163 {0 0 0} 0 264 153 193 {0 0 0} 0 265 187 159 {0 0 0} 0 266 193 172 {0 0 0} 0 267 192 155 {0 0 0} 0 268 192 172 {0 0 0} 0 269 179 169 {0 0 0} 0 270 172 194 {0 0 0} 0 271 158 200 {0 0 0} 0 272 187 174 {0 0 0} 0 273 164 188 {0 0 0} 0 274 170 183 {0 0 0} 0 275 191 171 {0 0 0} 0 276 161 192 {0 0 0} 0 277 162 184 {0 0 0} 0 278 185 163 {0 0 0} 0 279 157 199 {0 0 0} 0 280 167 180 {0 0 0} 0 281 182 166 {0 0 0} 0 282 203 182 {0 0 0} 0 283 183 108 {0 1 0} 0 284 188 174 {0 0 0} 0 285 193 67 {1 0 0} 0 286 190 64 {0 0 0} 0 287 181 165 {0 0 0} 0 288 156 129 {0 1 0} 0 289 164 183 {0 0 0} 0 290 189 158 {0 0 0} 0 291 170 177 {0 0 0} 0 292 181 202 {0 0 0} 0 293 196 154 {0 0 0} 0 294 153 126 {0 0 0} 0 295 160 82 {1 0 0} 0 296 180 201 {0 0 0} 0 297 195 153 {0 0 0} 0 298 186 161 {0 0 0} 0 299 155 197 {0 0 0} 0 300 204 205 {0 0 0} 0 301 205 206 {0 0 0} 0 302 206 207 {0 0 0} 0 303 207 208 {0 0 0} 0 304 208 209 {0 0 0} 0 305 204 209 {0 0 0} 0 306 206 210 {0 0 0} 0 307 208 211 {0 0 0} 0 308 204 212 {0 0 0} 0 309 208 213 {0 0 0} 0 310 206 214 {0 0 0} 0 311 204 215 {0 0 0} 0 312 215 216 {0 0 0} 0 313 217 216 {0 0 0} 0 314 218 216 {0 0 0} 0 315 219 216 {0 0 0} 0 316 220 217 {0 0 0} 0 317 221 217 {0 0 0} 0 318 222 217 {0 0 0} 0 319 211 223 {0 0 0} 0 320 224 223 {0 0 0} 0 321 225 223 {0 0 0} 0 322 226 223 {0 0 0} 0 323 227 224 {0 0 0} 0 324 228 224 {0 0 0} 0 325 229 224 {0 0 0} 0 326 207 230 {0 0 0} 0 327 231 230 {0 0 0} 0 328 232 230 {0 0 0} 0 329 233 230 {0 0 0} 0 330 234 231 {0 0 0} 0 331 235 231 {0 0 0} 0 332 236 231 {0 0 0} 0 333 214 237 {0 0 0} 0 334 238 237 {0 0 0} 0 335 239 237 {0 0 0} 0 336 240 237 {0 0 0} 0 337 241 238 {0 0 0} 0 338 242 238 {0 0 0} 0 339 243 238 {0 0 0} 0 340 213 244 {0 0 0} 0 341 245 244 {0 0 0} 0 342 246 244 {0 0 0} 0 343 247 244 {0 0 0} 0 344 248 245 {0 0 0} 0 345 249 245 {0 0 0} 0 346 250 245 {0 0 0} 0 347 210 251 {0 0 0} 0 348 252 251 {0 0 0} 0 349 253 251 {0 0 0} 0 350 254 251 {0 0 0} 0 351 255 252 {0 0 0} 0 352 256 252 {0 0 0} 0 353 257 252 {0 0 0} 0 354 212 258 {0 0 0} 0 355 259 258 {0 0 0} 0 356 260 258 {0 0 0} 0 357 261 258 {0 0 0} 0 358 262 259 {0 0 0} 0 359 263 259 {0 0 0} 0 360 264 259 {0 0 0} 0 361 205 265 {0 0 0} 0 362 205 266 {0 0 0} 0 363 207 267 {0 0 0} 0 364 209 268 {0 0 0} 0 365 209 269 {0 0 0} 0 366 24 270 {0 0 0} 0 367 25 271 {0 0 0} 0 368 26 272 {0 0 0} 0 369 75 273 {0 0 0} 0 370 76 274 {0 0 0} 0 371 77 275 {0 0 0} 0 372 126 276 {0 0 0} 0 373 128 277 {0 0 0} 0 374 177 278 {0 0 0} 0 375 178 279 {0 0 0} 0 376 179 280 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end}} } Namespace { ::thread { } } Namespace { ::tsv { } } Namespace { ::tpool { } } Namespace { ::chemistry { } } Namespace { ::chemistry::PeriodicTable { scalar ::chemistry::PeriodicTable::gProperties {symbol {atomic radius} {covalent radius} {atomic number} {atomic mass} {discovery date} {electrical conductivity} {thermal conductivity} {specific heat} electronegativity {boiling point} {melting point} density {atomic volume} {lattice spacing a} structure {c/a, alpha, b/a} {coherent scattering length} {incoherent X-section} {absorption @1.8A} name state valency {ldf spin-polarization energy} {atomic heat of formation at 0 K} {Pettifor index} {alternate radius}} scalar ::chemistry::PeriodicTable::gSymbols {X H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Rf Db Sg Bh Hs Mt Ds Rg Cn Nh Fl Mc Lv Ts Og } scalar ::chemistry::PeriodicTable::gType {{} continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous discrete {} continuous continuous continuous {} discrete discrete continuous continuous discrete continuous} scalar ::chemistry::PeriodicTable::gUnits {{} Ang Ang {} amu {} {10^6 / (cm * ohm)} {W /(cm * K)} {[J/g/K]} {} K\] K {} {} Ang {} {} {1.0E-12 cm} barn barn {} {} {} kJ/mol kJ/mol {} Ang} scalar ::chemistry::PeriodicTable::gNElements 118 scalar ::chemistry::PeriodicTable::gElementData {{X --- --- 0 0.0 ---- --- ---- --- --- --- --- --- --- --- --- --- --- --- --- Dummy --- --- --- --- 999 1.10} {H 0.79 0.32 1 1.00794 1766 --- 0.001815 14.304 2.20 20.268 14.025 0.0899 14.4 3.75 HEX --- -0.374 79.9 0.3326 Hydrogen gas 1 86.64 216.035 103 0.20} {He 0.49 0.93 2 4.002602 1895 --- 0.00152 5.193 --- 4.215 0.95 0.1787 0.0 3.57 HEX --- 0.326 0.0 0.00747 Helium gas 0 0.00 0 1 1.00} {Li 2.05 1.23 3 6.941 1817 0.108 0.847 3.6 0.98 1615 453.7 0.53 13.10 3.49 BCC --- -0.190 0.91 70.5 Lithium solid 1 23.00 157.735 12 0.90} {Be 1.40 0.90 4 9.012182 1798 0.313 2.00 1.82 1.57 2745 1560.0 1.85 5.0 2.29 HEX 1.567 0.779 0.005 0.0076 Beryllium solid 2 0.00 319.753 77 0.80} {B 1.17 0.82 5 10.811 1828 1.0e-12 0.270 1.02 2.04 4275 2300.0 2.34 4.6 8.73 TET 0.576 0.530 1.7 767.0 Boron solid 3 24.72 559.906 86 0.65} {C 0.91 0.77 6 12.011 ???? 0.00061 1.29 0.71 2.55 4470.0 4100.0 2.62 4.58 3.57 DIA --- 0.6648 0.001 0.0035 Carbon solid 4 116.26 711.194 95 0.70} {N 0.75 0.75 7 14.00674 1772 --- 0.0002598 1.04 3.04 77.35 63.14 1.251 17.3 4.039 HEX 1.051 0.936 0.49 1.90 Nitrogen gas 3 293.49 470.818 100 0.80} {O 0.65 0.73 8 15.9994 1774 --- 0.0002674 0.92 3.44 90.18 50.35 1.429 14.0 6.83 CUB --- 0.5805 0.000 0.00019 Oxygen gas 2 142.65 246.795 101 0.90} {F 0.57 0.72 9 18.9984032 1886 --- 0.000279 0.82 3.98 84.95 53.48 1.696 17.1 --- MCL --- 0.5654 0.0008 0.0096 Fluorine gas 1 38.19 77.2745 102 0.95} {Ne 0.51 0.71 10 20.1797 1898 --- 0.000493 0.904 --- 27.096 24.553 0.901 16.7 4.43 FCC --- 0.4547 0.008 0.039 Neon gas 0 0.00 0 2 1.40} {Na 2.23 1.54 11 22.989768 1807 0.139 1.41 1.23 0.93 1156 371.0 0.97 23.7 4.23 BCC --- 0.363 1.62 0.530 Sodium solid 1 19.86 107.763 11 1.10} {Mg 1.72 1.36 12 24.3050 1808 0.226 1.56 1.02 1.31 1363 922 1.74 13.97 3.21 HEX 1.624 0.5375 0.077 0.063 Magnesium solid 2 0.00 145.901 73 0.95} {Al 1.82 1.18 13 26.981539 1825 0.377 2.37 0.90 1.61 2793 933.25 2.70 10.0 4.05 FCC --- 0.3449 0.0085 0.231 Aluminum solid 3 14.66 327.621 80 0.85} {Si 1.46 1.11 14 28.0855 1823 2.52e-12 1.48 0.71 1.90 3540.0 1685 2.33 12.1 5.43 DIA --- 0.4149 0.015 0.171 Silicon solid 4 64.45 445.667 85 0.80} {P 1.23 1.06 15 30.97362 1669 1.0e-17 0.00235 0.77 2.19 550.0 317.30 1.82 17.0 7.17 CUB --- 0.513 0.006 0.172 Phosphorus solid 3 156.41 315.663 90 0.90} {S 1.09 1.02 16 32.066 ???? 0.5e-23 0.00269 0.71 2.58 717.75 388.36 2.07 15.5 10.47 ORC 2.339/1.229 0.2847 0.007 0.53 Sulfur solid 2 73.16 274.925 94 1.25} {Cl 0.97 0.99 17 35.4527 1774 --- 0.000089 0.48 3.16 239.1 172.16 3.17 22.7 6.24 ORC 1.324/0.718 0.95792 5.2 33.5 Chlorine gas 1 19.12 119.6195 99 1.35} {Ar 0.88 0.98 18 39.948 1894 --- 0.0001772 0.520 --- 87.30 83.81 1.784 28.5 5.26 FCC --- 0.1909 0.22 0.675 Argon gas 0 0.00 0 3 1.70} {K 2.77 2.03 19 39.0983 1807 0.139 1 0.75 0.82 1032 336.35 0.86 45.46 5.23 BCC --- 0.371 0.25 2.1 Potassium solid 1 14.29 89.891 10 1.50} {Ca 2.23 1.91 20 40.078 1808 0.298 2.00 0.63 1.00 1757 1112 1.55 29.9 5.58 FCC --- 0.490 0.03 0.43 Calcium solid 2 0.00 177.339 16 1.30} {Sc 2.09 1.62 21 44.955910 1879 0.0177 0.158 0.6 1 3104 1812 3.0 15.0 3.31 HEX 1.594 1.229 4.5 27.2 Scandium solid 3 15.68 376.22 19 1.05} {Ti 2.00 1.45 22 47.88 1791 0.0234 0.219 0.52 1.54 3562 1943 4.50 10.64 2.95 HEX 1.588 -0.330 2.67 6.09 Titanium solid 4 68.91 470.285 51 1.00} {V 1.92 1.34 23 50.9415 1830 0.0489 0.307 0.49 1.63 3682 2175 5.8 8.78 3.02 BCC --- -0.0382 5.187 5.08 Vanadium solid 5 166.19 514.84 54 0.98} {Cr 1.85 1.18 24 51.9961 1797 0.0774 0.937 0.45 1.66 2945 2130.0 7.19 7.23 2.88 BCC --- 0.3635 1.83 3.07 Chromium solid 3 493.88 394.86 57 0.97} {Mn 1.79 1.17 25 54.93085 1774 0.00695 0.0782 0.48 1.55 2335 1517 7.43 1.39 8.89 FCC --- -0.373 0.40 13.3 Manganese solid 2 511.24 279.8 60 0.96} {Fe 1.72 1.17 26 55.847 ???? 0.0993 0.802 0.44 1.83 3135 1809 7.86 7.1 2.87 BCC --- 0.954 0.39 2.56 Iron solid 2 341.93 411.405 61 0.95} {Co 1.67 1.16 27 58.93320 1737 0.172 1.00 0.42 1.88 3201 1768 8.90 6.7 2.51 HEX 1.622 0.250 4.8 37.18 Cobalt solid 2 199.63 423.41 64 0.94} {Ni 1.62 1.15 28 58.69 1751 0.143 0.907 0.44 1.91 3187 1726 8.90 6.59 3.52 FCC --- 1.03 5.2 4.49 Nickel solid 2 91.65 427.97 67 0.93} {Cu 1.57 1.17 29 63.546 ???? 0.596 4.01 0.38 1.90 2836 1357.6 8.96 7.1 3.61 FCC --- 0.7718 0.52 3.78 Copper solid 2 19.68 336.207 72 0.95} {Zn 1.53 1.25 30 65.39 1746 0.166 1.16 0.39 1.65 1180.0 692.73 7.14 9.2 2.66 HEX 1.856 0.5680 0.077 1.11 Zinc solid 2 0.00 129.86 76 1.00} {Ga 1.81 1.26 31 69.723 1875 0.0678 0.406 0.37 1.81 2478 302.90 5.91 11.8 4.51 ORC 1.695/1.001 0.7288 0.0 2.9 Gallium solid 3 14.36 276.02 81 0.90} {Ge 1.52 1.22 32 72.61 1886 1 0.599 0.32 2.01 3107 1210.4 5.32 13.6 5.66 DIA --- 0.81929 0.17 2.3 Germanium solid 4 59.15 369.238 84 0.85} {As 1.33 1.20 33 74.92159 ???? 0.0345 0.500 0.33 2.18 876 1081 5.72 13.1 4.13 RHL 54\"10' 0.658 0.060 4.5 Arsenic solid 3 136.99 301.93 89 1.00} {Se 1.22 1.16 34 78.96 1817 1.0e-12 0.0204 0.32 2.55 958 494 4.80 16.45 4.36 HEX 1.136 0.797 0.33 11.7 Selenium solid 2 61.67 226.421 93 1.30} {Br 1.12 1.14 35 79.904 1826 --- 0.00122 0.473 2.96 332.25 265.90 3.12 23.5 6.67 ORC 1.307/0.672 0.679 0.10 6.9 Bromine liquid 1 15.62 117.933 98 1.40} {Kr 1.03 1.12 36 83.80 1898 --- 0.0000949 0.248 --- 119.80 115.78 3.74 38.9 5.72 FCC --- 0.780 0.03 25. Krypton gas 0 0.00 0 4 1.90} {Rb 2.98 2.16 37 85.4678 1861 0.0779 0.582 0.363 0.82 961 312.64 1.53 55.9 5.59 BCC --- 0.708 0.3 0.38 Rubidium solid 1 12.78 82.192 9 1.80} {Sr 2.45 1.91 38 87.62 1790 0.0762 0.353 0.30 0.95 1650.0 1041 2.6 33.7 6.08 FCC --- 0.702 0.04 1.28 Strontium solid 2 0.00 164 15 1.60} {Y 2.27 1.62 39 88.90585 1794 0.0166 0.172 0.30 1.22 3611 1799 4.5 19.8 3.65 HEX 1.571 0.775 0.15 1.28 Yttrium solid 3 11.91 420.11 25 1.30} {Zr 2.16 1.45 40 91.224 1789 0.0236 0.227 0.27 1.33 4682 2125 6.49 14.1 3.23 HEX 1.593 0.716 0.16 0.185 Zirconium solid 4 51.13 607.71 49 1.15} {Nb 2.09 1.34 41 92.90638 1801 0.0693 0.537 0.26 1.6 5017 2740.0 8.55 10.87 3.30 BCC --- 0.7054 0.0024 1.15 Niobium solid 5 261.09 722.89 53 1.12} {Mo 2.01 1.30 42 95.94 1778 0.187 1.38 0.25 2.16 4912 2890.0 10.2 9.4 3.15 BCC --- 0.695 0.28 2.55 Molybdenum solid 6 392.14 656.393 56 1.11} {Tc 1.95 1.27 43 98.91 1937 0.067 0.506 0.21 1.9 4538 2473 11.5 8.5 2.74 HEX 1.604 0.68 0.0 20.0 Technetium solid ? 359.05 678 59 1.10} {Ru 1.89 1.25 44 101.07 1844 0.137 1.17 0.238 2.2 4423 2523 12.2 8.3 2.70 HEX 1.584 0.721 0.07 2.56 Ruthenium solid 3 166.40 641.37 62 1.09} {Rh 1.83 1.25 45 102.90550 1803 0.211 1.50 0.242 2.28 3970.0 2236 12.4 8.3 3.90 FCC --- 0.588 0.0 145.0 Rhodium solid 3 88.99 555.71 65 1.08} {Pd 1.79 1.28 46 106.42 1803 0.0950 0.718 0.24 2.20 3237 1825 12.0 8.9 3.89 FCC --- 0.591 0.093 6.9 Palladium solid 2 0.00 377.24 69 1.07} {Ag 1.75 1.34 47 107.8682 ???? 0.630 4.29 0.235 1.93 2436 1234 10.5 10.3 4.09 FCC --- 0.5922 0.58 63.3 Silver solid 1 16.11 284.45 71 1.10} {Cd 1.71 1.48 48 112.411 1817 0.138 0.968 0.23 1.69 1040.0 594.18 8.65 13.1 2.98 HEX 1.886 0.51 2.4 2520.0 Cadmium solid 2 0.00 111.85 75 1.20} {In 2.00 1.44 49 114.82 1863 0.116 0.816 0.23 1.78 2346 429.76 7.31 15.7 4.59 TET 1.076 0.4065 0.54 193.8 Indium solid 3 12.46 243.7 79 1.05} {Sn 1.72 1.41 50 118.710 ???? 0.0917 0.666 0.227 1.96 2876 505.06 7.30 16.3 5.82 TET 0.546 0.6228 0.022 0.626 Tin solid 4 49.86 301.308 83 1.00} {Sb 1.53 1.40 51 121.75 ???? 0.0288 0.243 0.21 2.05 1860.0 904 6.68 18.23 4.51 RHL 58\"6' 0.5641 0.3 5.1 Antimony solid 3 113.05 262.7 88 1.30} {Te 1.42 1.36 52 127.60 1782 2.0e-6 0.0235 0.20 2.1 1261 722.65 6.24 20.5 4.45 HEX 1.33 0.543 0.02 4.7 Tellurium solid 2 50.05 196.62 92 1.70} {I 1.32 1.33 53 126.90447 1804 8.0e-16 0.00449 0.214 2.66 458.4 386.7 4.92 25.74 7.27 ORC 1.347/0.659 0.528 0.0 6.2 Iodine solid 1 12.51 113.759 97 1.80} {Xe 1.24 1.31 54 131.29 1898 --- 0.0000569 0.158 --- 165.03 161.36 5.89 37.3 6.20 FCC --- 0.485 0.0 23.9 Xenon gas 0 0.00 0 5 2.10} {Cs 3.34 2.35 55 132.90543 1860 0.0489 0.359 0.24 0.79 944 301.55 1.87 71.07 6.05 BCC --- 0.542 0.21 29.0 Cesium solid 1 10.91 78.014 8 1.80} {Ba 2.78 1.98 56 137.327 1808 0.030 0.184 0.204 0.89 2171 1002 3.5 39.24 5.02 BCC --- 0.525 0.01 1.2 Barium solid 2 0.00 181.7 14 1.60} {La 2.74 1.69 57 138.9055 1839 0.0126 0.135 0.19 1.10 3730.0 1193 6.7 20.73 3.75 HEX 1.619 0.824 1.13 8.97 Lanthanum solid 3 10.68 431.36 33 1.30} {Ce 2.70 1.65 58 140.115 1803 0.0115 0.114 0.19 1.12 3699 1071 6.78 20.67 5.16 FCC --- 0.484 0.0 0.63 Cerium solid 3 33.37 424.33 32 1.20} {Pr 2.67 1.65 59 140.90765 1885 0.0148 0.125 0.19 1.13 3785 1204 6.77 20.8 3.67 HEX 1.614 0.445 0.016 11.5 Praseodymium solid 3 134.97 357.08 31 1.19} {Nd 2.64 1.64 60 144.24 1925 0.0157 0.165 0.19 1.14 3341 1289 7.00 20.6 3.66 HEX 1.614 0.769 11. 50.5 Neodymium solid 3 248.46 328.93 30 1.18} {Pm 2.62 1.63 61 146.9151 1945 --- 0.179 0.18 1.13 3785 1204 6.475 22.39 --- --- --- 1.26 1.3 168.4 Promethium solid 3 399.56 --- 29 1.17} {Sm 2.59 1.62 62 150.36 1879 0.00956 0.133 0.20 1.17 2064 1345 7.54 19.95 9.00 RHL 23\"13' 0.42 50. 5670. Samarium solid 3 589.70 206.43 28 1.16} {Eu 2.56 1.85 63 151.965 1901 0.0112 0.139 0.18 1.2 1870.0 1090.0 5.26 28.9 4.61 BCC --- 0.668 2.2 4600. Europium solid 3 820.13 176.8 18 1.15} {Gd 2.54 1.61 64 157.25 1880 0.00736 0.106 0.23 1.20 3539 1585 7.89 19.9 3.64 HEX 1.588 0.95 158.0 48890. Gadolinium solid 3 949.67 398.47 27 1.14} {Tb 2.51 1.59 65 158.92534 1843 0.00889 0.111 0.18 1.2 3496 1630.0 8.27 19.2 3.60 HEX 1.581 0.738 0.004 23.4 Terbium solid 3 436.00 390.91 26 1.13} {Dy 2.49 1.59 66 162.50 1886 0.0108 0.107 0.17 1.22 2835 1682 8.54 19.0 3.59 HEX 1.573 1.69 54.5 940. Dysprosium solid 3 283.86 291.8 24 1.12} {Ho 2.47 1.58 67 164.93032 1878 0.0124 0.162 0.16 1.23 2968 1743 8.80 18.7 3.58 HEX 1.570 0.808 0.36 64.7 Holmium solid 3 162.17 302.8 23 1.11} {Er 2.45 1.57 68 167.26 1843 0.0117 0.143 0.17 1.24 3136 1795 9.05 18.4 3.56 HEX 1.570 0.803 1.2 159.2 Erbium solid 3 73.11 318.18 22 1.10} {Tm 2.42 1.56 69 168.93421 1879 0.0150 0.168 0.16 1.25 2220.0 1818 9.33 18.1 3.54 HEX 1.570 0.705 0.41 105. Thulium solid 3 18.52 233.19 21 1.09} {Yb 2.40 1.74 70 173.04 1878 0.0351 0.349 0.15 1.1 1467 1097 6.98 24.79 5.49 FCC --- 1.24 3.0 35.1 Ytterbium solid 3 0.00 152.51 17 1.08} {Lu 2.25 1.56 71 174.967 1907 0.0185 0.164 0.15 1.27 3668 1936 9.84 17.78 3.51 HEX 1.585 0.73 0.1 76.4 Lutetium solid 3 11.53 428.18 20 1.07} {Hf 2.16 1.44 72 178.49 1923 0.0312 0.230 0.14 1.3 4876 2500.0 13.1 13.6 3.20 HEX 1.582 0.777 2.6 104.1 Hafnium solid 4 48.55 618.65 50 1.15} {Ta 2.09 1.34 73 180.9479 1802 0.0761 0.575 0.14 1.5 5731 3287 16.6 10.90 3.31 BCC --- 0.691 0.02 20.6 Tantalum solid 5 112.72 781.44 52 1.12} {W 2.02 1.30 74 183.85 1783 0.189 1.74 0.13 2.36 5828 3680.0 19.3 9.53 3.16 BCC --- 0.477 2.00 18.4 Tungsten solid 6 204.93 847.76 55 1.11} {Re 1.97 1.28 75 186.207 1925 0.0542 0.479 0.13 1.9 5869 3453 21.0 8.85 2.76 HEX 1.615 0.92 0.9 90.7 Rhenium solid 5 325.85 769.22 58 1.10} {Os 1.92 1.26 76 190.2 1804 0.109 0.876 0.13 2.2 5285 3300.0 22.4 8.49 2.74 HEX 1.579 1.10 0.4 16.0 Osmium solid 4 210.26 791 63 1.09} {Ir 1.87 1.27 77 192.22 1804 0.197 1.47 0.130 2.20 4701 2716 22.5 8.54 3.84 FCC --- 1.06 0.2 425.3 Iridium solid 4 119.17 664.07 66 1.08} {Pt 1.83 1.30 78 195.08 1735 0.0966 0.716 0.13 2.28 4100.0 2045 21.4 9.10 3.92 FCC --- 0.963 0.13 10.3 Platinum solid 4 36.06 564.16 68 1.07} {Au 1.79 1.34 79 196.96654 ???? 0.452 3.17 0.128 2.54 3130.0 1337.58 19.3 10.2 4.08 FCC --- 0.763 0.36 98.65 Gold solid 3 14.78 365.81 70 1.10} {Hg 1.76 1.49 80 200.59 ???? 0.0104 0.0834 0.139 2.00 630.0 234.28 13.53 14.82 2.99 RHL 70\"45' 1.266 6.7 372.3 Mercury liquid 2 0.00 64.525 74 1.20} {Tl 2.08 1.48 81 204.3833 1861 0.0617 0.461 0.13 2.04 1746 577 11.85 17.2 3.46 HEX 1.599 0.8785 0.14 3.43 Thallium solid 3 11.75 182.83 78 1.20} {Pb 1.81 1.47 82 207.2 ???? 0.0481 0.353 0.13 2.33 2023 600.6 11.4 18.17 4.95 FCC --- 0.94003 0.003 0.171 Lead solid 4 46.28 195.873 82 1.10} {Bi 1.63 1.46 83 208.98037 ???? 0.00867 0.0787 0.12 2.02 1837 544.52 9.8 21.3 4.75 RHL 58\"14' 0.85256 0.0072 0.0338 Bismuth solid 3 103.69 207.23 87 1.30} {Po 1.53 1.46 84 209.98 1898 0.0219 0.20 0.12 2.0 1235 527 9.4 22.23 3.35 SC --- --- --- --- Polonium solid 2 45.46 --- 91 1.90} {At 1.43 1.45 85 209.9871 1940 --- 0.017 --- 2.2 610.0 575 --- --- --- --- --- --- --- --- Astatine solid 1 11.27 --- 96 2.00} {Rn 1.34 1.43 86 (222) 1898 --- 0.0000364 0.09 --- 211 202 9.91 50.5 --- --- --- --- --- --- Radon gas 0 0.00 0 6 2.20} {Fr 3.50 2.50 87 223.0197 1939 0.03 0.15 --- 0.7 950.0 300.0 --- --- --- --- --- 0.8495 0.0072 0.036 Francium solid 1 10.15 --- 7 2.00} {Ra 3.00 2.40 88 226.025 1898 --- 0.186 0.12 0.9 1809 973 5 45.20 --- --- --- 1.0 0.0 12.8 Radium solid 2 0.00 159 13 1.50} {Ac 3.20 2.20 89 227.028 1899 --- 0.12 --- 1.1 3473 1323 10.07 22.54 5.31 FCC --- --- --- --- Actinium solid 3 9.74 406 48 1.30} {Th 3.16 1.65 90 232.0381 1828 0.0653 0.540 0.12 1.3 5061 2028 11.7 19.9 5.08 FCC --- 0.984 0.0 7.37 Thorium solid 3 39.72 602 47 1.20} {Pa 3.14 1.535 91 231.03588 1917 0.0529 0.47 0.12 1.5 --- --- 15.4 15.0 3.92 TET 0.825 0.91 0.0 200.6 Protactinium solid 3 75.76 607 46 1.10} {U 3.11 1.42 92 238.0289 1789 0.0380 0.276 0.12 1.38 4407 1405 18.90 12.59 2.85 ORC 2.056/1.736 0.8417 0.004 7.57 Uranium solid 3 148.67 533 45 1.10} {Np 3.08 1.42 93 237.048 1940 0.00822 0.063 0.12 1.36 --- 910.0 20.4 11.62 4.72 ORC 1.411/1.035 1.055 0.0 175.9 Neptunium solid 3 {} --- 44 1.10} {Pu 3.05 1.42 94 244.0642 1940 0.00666 0.0674 0.13 1.28 3503 913 19.8 12.32 --- MCL --- 1.41 0.0 558. Plutonium solid 3 {} --- 43 1.10} {Am 3.02 --- 95 243.061375 1945 0.022 0.1 0.11 1.3 2880.0 1268 13.6 17.86 --- --- --- 0.83 0.0 75.3 Americium solid 3 {} --- 42 1.10} {Cm 2.99 --- 96 247.0703 1944 --- 0.1 --- 1.3 --- 1340.0 13.511 18.28 --- --- --- 0.7 0.0 0.0 Curium solid 3 {} --- 41 1.10} {Bk 2.97 --- 97 (247) 1949 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Berkelium solid 3 {} --- 40 1.10} {Cf 2.95 --- 98 (251) 1950 --- 0.1 --- 1.3 --- 900.0 --- --- --- --- --- --- --- --- Californium solid 3 {} --- 39 1.10} {Es 2.92 --- 99 (252) 1952 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Einsteinium solid 3 {} --- 38 1.10} {Fm 2.90 --- 100 257.0951 1953 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Fermium solid 3 {} --- 37 1.10} {Md 2.87 --- 101 (258) 1955 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Mendelevium solid 3 {} --- 36 1.10} {No 2.85 --- 102 (259) 1957 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Nobelium solid 3 {} --- 35 1.10} {Lr 2.82 --- 103 (266) 1961 --- 0.1 --- --- --- --- --- --- --- --- --- --- --- --- Lawrencium solid 3 {} --- 34 1.10} {Rf --- --- 104 261.1087 1964 --- 0.23 --- --- --- --- --- --- --- --- --- --- --- --- Rutherfordium solid ? {} --- 104 1.10} {Db --- --- 105 262.1138 1970 --- 0.58 --- --- --- --- --- --- --- --- --- --- --- --- Dubnium solid ? {} --- 105 1.10} {Sg --- --- 106 263.1182 1974 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Seaborgium solid ? {} --- 106 1.10} {Bh --- --- 107 262.1229 1976 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Bohrium solid ? {} --- 107 1.10} {Hs --- --- 108 (270) 1984 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Hassium solid ? {} --- 108 1.10} {Mt --- --- 109 (268) 1982 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Meitnerium solid ? {} --- 109 1.10} {Ds --- --- 110 (281) 1994 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Darmstadtium solid ? {} --- {} 1.10} {Rg --- --- 111 (280) 1994 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Roentgenium solid ? {} {} {} {}} {Cn --- --- 112 (277) 1996 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Copernicium solid ? {} {} {} {}} {Nh --- --- 113 (287) 2003 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Nihonium solid ? {} {} {} {}} {Fl --- --- 114 (289) 1999 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Flerovium solid ? {} {} {} {}} {Mc --- --- 115 (289) 2004 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Moscovium solid ? {} {} {} {}} {Lv --- --- 116 (293) 2000 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Livermorium solid ? {} {} {} {}} {Ts --- --- 117 (294) 2010 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Tennessine solid ? {} {} {} {}} {Og --- --- 118 (294) 2006 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Oganesson solid ? {} {} {} {}}} } } }