job.id 982 job.name Optical_PMDABAPP_2_3chains job.description { } job.status finished job.submitted {2025-07-20 22:15:33} job.started {2025-07-20 22:15:34} job.finished {2025-07-21 05:03:48} job.queue 18 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 3 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 $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-vasp6api-stage-d6c09078-286a-4eaa-866c-aa6e3b4a599d MD::VASP6api::Batch ::MD::VASP6api::Stage { Base { Class ::MD::VASP6api::Stage Version 1.2 Id md-vasp6api-stage-d6c09078-286a-4eaa-866c-aa6e3b4a599d Options {-system {$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 {0.385 0.385 0.385} 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 1 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 Gaussian 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 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 4 nkxmult 1 nky 4 nkymult 1 nkz 4 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 0 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 1 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 1 H 6 C 7 N}} potentials_version {Version 54} potim {} prec Accurate precision Accurate precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 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 Optical_PMDABAPP_2_3chains tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.6257857300786895 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals None van_der_Waals_functional optPBE-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 {Single Point} 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-d54ba1db-ff0a-4697-8e24-787709fca83b {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-d54ba1db-ff0a-4697-8e24-787709fca83b 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-d54ba1db-ff0a-4697-8e24-787709fca83b,md-vasp6api-stage-d6c09078-286a-4eaa-866c-aa6e3b4a599d 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 amorphous(poly(Untitled)) @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} FFAtomType string {{}} FFCharge double 0.0 Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 6 {} c5 0.0 {0.0730887454931 0.335218425755 0.00610856363183} Untitled_1::C1 1 1 1 {} hc 0.1268 {0.0693306639955 0.125764403982 0.0212061934336} Untitled_1::H1 2 1 6 {} c5 0.0 {0.101089407024 0.254324227621 0.0120449754543} Untitled_1::C2 3 1 6 {} cp -0.1268 {0.048378092802 0.187981641367 0.0110845430043} Untitled_1::C3 4 1 6 {} cp -0.1268 {-0.00412086579876 0.35470461097 0.977545810684} Untitled_1::C4 5 1 1 {} hc 0.1268 {-0.0201311562277 0.416562173296 0.958602912018} Untitled_1::H3 6 1 6 {} c5 0.0 {0.947484665415 0.286329288115 0.963287669008} Untitled_1::C5 7 1 6 {} c5 0.0 {0.968228944809 0.207367432332 0.991162280325} Untitled_1::C6 8 1 6 {} c5 0.10919999999999999 {0.144087266248 0.389915946434 0.0139608715502} Untitled_1::C7 9 1 6 {} c5 0.10919999999999999 {0.188642193199 0.255912334359 -0.00775817558598} Untitled_1::C8 10 1 7 {} nb -0.24809999999999999 {0.211656010851 0.338538569291 0.00248681070554} Untitled_1::N1 11 1 6 {} c5 0.10919999999999999 {0.895804478615 0.15323778667 0.975818265519} Untitled_1::C9 12 1 6 {} c5 0.10919999999999999 {0.878312711972 0.277930742627 0.907674159782} Untitled_1::C10 13 1 7 {} nb -0.24809999999999999 {0.844557369479 0.19944508632 0.921876556132} Untitled_1::N2 14 1 8 {} o -0.026499999999999999 {0.229340295451 0.2010653825 -0.0393094771062} Untitled_1::O1 15 1 8 {} o -0.026499999999999999 {0.145540403917 0.462960182735 0.0295948210505} Untitled_1::O2 16 1 8 {} o -0.026499999999999999 {0.857509530122 0.328016505976 0.855827375537} Untitled_1::O3 17 1 8 {} o -0.026499999999999999 {0.882359047021 0.0840247516996 9.01184850104e-005} Untitled_1::O4 18 1 6 {} cp 0.082699999999999996 {0.76862590231 0.17513275519 0.889120859007} Untitled_1::C11 19 1 1 {} hc 0.1268 {0.654413469599 0.010500815266 0.840119138952} Untitled_1::H4 20 1 6 {} cp -0.1268 {0.746991044667 0.0932432691235 0.879149118388} Untitled_1::C12 21 1 1 {} hc 0.1268 {0.790619536757 0.0449919998448 0.893329897178} Untitled_1::H5 22 1 6 {} cp -0.1268 {0.670234677402 0.0742593584957 0.84745098146} Untitled_1::C13 23 1 6 {} cp -0.1268 {0.714659962353 0.237243569768 0.865072859437} Untitled_1::C14 24 1 1 {} hc 0.1268 {0.733162303145 0.300779650856 0.869459674046} Untitled_1::H7 25 1 6 {} cp -0.1268 {0.640693395398 0.21750212037 0.830244944273} Untitled_1::C15 26 1 1 {} hc 0.1268 {0.599162968932 0.26375668175 0.807515667946} Untitled_1::H8 27 1 6 {} cp 0.026499999999999999 {0.617733391543 0.136504889692 0.821526851056} Untitled_1::C16 28 1 8 {} oc -0.052999999999999999 {0.544774852537 0.127136445306 0.780674785786} Untitled_1::O5 29 1 6 {} cp 0.026499999999999999 {0.514838726399 0.0492715133254 0.771226144131} Untitled_1::C17 30 1 1 {} hc 0.1268 {0.441277675268 0.889635854392 0.880804729693} Untitled_1::H9 31 1 6 {} cp -0.1268 {0.488550986515 0.00447586588414 0.838954489728} Untitled_1::C18 32 1 1 {} hc 0.1268 {0.490567057017 0.0325192209852 0.899678266144} Untitled_1::H10 33 1 6 {} cp -0.1268 {0.461729507324 0.92442248338 0.827310104087} Untitled_1::C19 34 1 6 {} cp -0.1268 {0.509536414433 0.0177863743796 0.692716369538} Untitled_1::C20 35 1 1 {} hc 0.1268 {0.529890188154 0.053847877508 0.64018627641} Untitled_1::H11 36 1 6 {} cp -0.1268 {0.479265723526 0.938545694462 0.682182597843} Untitled_1::C21 37 1 1 {} hc 0.1268 {0.471831293678 0.916894655154 0.619578137007} Untitled_1::H12 38 1 6 {} cp 0.0 {0.459224220073 0.88845661523 0.748792644725} Untitled_1::C22 39 1 6 {} c 0.0 {0.434186844521 0.798348796578 0.741217506507} Untitled_1::C23 40 1 6 {} cp 0.0 {0.433455072634 0.769615030255 0.653476671031} Untitled_1::C24 41 1 1 {} hc 0.1268 {0.30336996246 0.6877204754 0.513167749708} Untitled_1::H13 42 1 6 {} cp -0.1268 {0.370171925628 0.720842349601 0.623045159263} Untitled_1::C25 43 1 1 {} hc 0.1268 {0.327032565983 0.691295572473 0.664198150692} Untitled_1::H14 44 1 6 {} cp -0.1268 {0.358257454157 0.715392143194 0.539417727357} Untitled_1::C26 45 1 6 {} cp -0.1268 {0.499502681993 0.785755530005 0.600807812036} Untitled_1::C27 46 1 1 {} hc 0.1268 {0.557108436822 0.810132550604 0.624197964126} Untitled_1::H15 47 1 6 {} cp -0.1268 {0.491979908647 0.774820637206 0.516765279755} Untitled_1::C28 48 1 1 {} hc 0.1268 {0.543232741162 0.787098569237 0.476075043599} Untitled_1::H16 49 1 6 {} cp 0.026499999999999999 {0.416382255561 0.750021208617 0.48766854917} Untitled_1::C29 50 1 8 {} oc -0.052999999999999999 {0.39815716442 0.752809220904 0.404454367214} Untitled_1::O6 51 1 6 {} cp 0.026499999999999999 {0.377354118627 0.67682503183 0.377634435878} Untitled_1::C30 52 1 1 {} hc 0.1268 {0.412404852544 0.480708765504 0.428881899788} Untitled_1::H17 53 1 6 {} cp -0.1268 {0.418243806382 0.608764896917 0.412637007663} Untitled_1::C31 54 1 1 {} hc 0.1268 {0.467110265739 0.616995151354 0.4576867685} Untitled_1::H18 55 1 6 {} cp -0.1268 {0.384967310293 0.533784375349 0.401525174646} Untitled_1::C32 56 1 6 {} cp -0.1268 {0.309581579977 0.668880823778 0.324953825337} Untitled_1::C33 57 1 1 {} hc 0.1268 {0.278816008282 0.722758230642 0.300454163397} Untitled_1::H19 58 1 6 {} cp -0.1268 {0.283497640304 0.591999344533 0.305464215212} Untitled_1::C34 59 1 1 {} hc 0.1268 {0.233917169914 0.58264450542 0.26208121257} Untitled_1::H20 60 1 6 {} cp -0.1268 {0.319494209718 0.51837624376 0.342490774604} Untitled_1::C35 61 1 6 {} c3 -0.159 {0.49868945869 0.742914947345 0.778895137706} Untitled_1::C36 62 1 6 {} c3 -0.159 {0.352518651143 0.787081873373 0.788018500451} Untitled_1::C37 63 1 1 {} hc 0.052999999999999999 {0.483416046061 0.678824842192 0.766348518804} Untitled_1::H22 64 1 1 {} hc 0.052999999999999999 {0.501603286831 0.751169220848 0.845021434284} Untitled_1::H23 65 1 1 {} hc 0.052999999999999999 {0.559035012474 0.754486065837 0.752067263211} Untitled_1::H24 66 1 1 {} hc 0.052999999999999999 {0.320222471942 0.730090821042 0.772833250705} Untitled_1::H25 67 1 1 {} hc 0.052999999999999999 {0.311547876928 0.838762292131 0.775634674447} Untitled_1::H26 68 1 1 {} hc 0.052999999999999999 {0.363497535932 0.785023053032 0.85456220088} Untitled_1::H27 69 1 6 {} c5 0.0 {0.197635179714 0.259149406629 0.606692823798} Untitled_2::C1 70 1 1 {} hc 0.1268 {9.75051706162e-005 0.286057262869 0.538263212831} Untitled_2::H1 71 1 6 {} c5 0.0 {0.126183140114 0.300848103768 0.583901151505} Untitled_2::C2 72 1 6 {} cp -0.1268 {0.0596708632762 0.258913448248 0.549821812111} Untitled_2::C3 73 1 6 {} cp -0.1268 {0.21345272795 0.17904547113 0.585882008021} Untitled_2::C4 74 1 1 {} hc 0.1268 {0.268720029931 0.148105950581 0.604598910594} Untitled_2::H3 75 1 6 {} c5 0.0 {0.151279790079 0.139766837374 0.544837203576} Untitled_2::C5 76 1 6 {} c5 0.0 {0.0739062177732 0.175802768622 0.535369534739} Untitled_2::C6 77 1 6 {} c5 0.10919999999999999 {0.249219533784 0.310958414348 0.658528199857} Untitled_2::C7 78 1 6 {} c5 0.10919999999999999 {0.138205598702 0.386110899643 0.611751503277} Untitled_2::C8 79 1 7 {} nb -0.41410000000000002 {0.210176164244 0.386609488607 0.658814917188} Untitled_2::N1 80 1 6 {} c5 0.10919999999999999 {0.0165667917621 0.107497094711 0.523660066889} Untitled_2::C9 81 1 6 {} c5 0.10919999999999999 {0.145075229131 0.0557955246018 0.513164242127} Untitled_2::C10 82 1 7 {} nb -0.24809999999999999 {0.0616686191648 0.0338595704952 0.526852120516} Untitled_2::N2 83 1 8 {} o -0.026499999999999999 {0.0961411790386 0.447258175895 0.599773208268} Untitled_2::O1 84 1 8 {} o -0.026499999999999999 {0.311402774434 0.290969602048 0.695930229091} Untitled_2::O2 85 1 8 {} o -0.026499999999999999 {0.194368147557 0.0174746427162 0.472704043185} Untitled_2::O3 86 1 8 {} o -0.026499999999999999 {0.94089257336 0.112060183502 0.519730334411} Untitled_2::O4 87 1 6 {} cp 0.082699999999999996 {0.0319282504887 0.953992503704 0.517757411277} Untitled_2::C11 88 1 1 {} hc 0.1268 {0.865881083535 0.848741703417 0.450998714659} Untitled_2::H4 89 1 6 {} cp -0.1268 {0.94952430435 0.936953760342 0.50015749726} Untitled_2::C12 90 1 1 {} hc 0.1268 {0.903802322297 0.984617135235 0.507251627876} Untitled_2::H5 91 1 6 {} cp -0.1268 {0.928944771138 0.860901057527 0.468888901047} Untitled_2::C13 92 1 6 {} cp -0.1268 {0.0877179335226 0.888932193314 0.524551529249} Untitled_2::C14 93 1 1 {} hc 0.1268 {0.148272978855 0.898539178285 0.550794997808} Untitled_2::H7 94 1 6 {} cp -0.1268 {0.067616723488 0.81281234768 0.49213527512} Untitled_2::C15 95 1 1 {} hc 0.1268 {0.110243236386 0.761299195842 0.492983056742} Untitled_2::H8 96 1 6 {} cp 0.026499999999999999 {0.991193494245 0.804051022424 0.454806499061} Untitled_2::C16 97 1 8 {} oc -0.052999999999999999 {0.980893541607 0.735956678454 0.406887470636} Untitled_2::O5 98 1 6 {} cp 0.026499999999999999 {0.927338754905 0.736364511868 0.341802055039} Untitled_2::C17 99 1 1 {} hc 0.1268 {0.79609857712 0.851787184851 0.232032237112} Untitled_2::H9 100 1 6 {} cp -0.1268 {0.895269477671 0.805999312421 0.304323616455} Untitled_2::C18 101 1 1 {} hc 0.1268 {0.918877533225 0.86704067561 0.317230885295} Untitled_2::H10 102 1 6 {} cp -0.1268 {0.825494271705 0.796727665853 0.256115863663} Untitled_2::C19 103 1 6 {} cp -0.1268 {0.90685932449 0.658799452537 0.312670259201} Untitled_2::C20 104 1 1 {} hc 0.1268 {0.94091848768 0.604999507294 0.33199784157} Untitled_2::H11 105 1 6 {} cp -0.1268 {0.836995075404 0.650781768333 0.26586044359} Untitled_2::C21 106 1 1 {} hc 0.1268 {0.815121331362 0.589957222288 0.247678871441} Untitled_2::H12 107 1 6 {} cp 0.0 {0.788099743493 0.719917735947 0.249644766079} Untitled_2::C22 108 1 6 {} c 0.0 {0.702955298506 0.7041868926 0.215608992482} Untitled_2::C23 109 1 6 {} cp 0.0 {0.652789234949 0.63317829734 0.252731964373} Untitled_2::C24 110 1 1 {} hc 0.1268 {0.462498678662 0.58737493221 0.257342915883} Untitled_2::H13 111 1 6 {} cp -0.1268 {0.5800509157 0.617117506857 0.213652926014} Untitled_2::C25 112 1 1 {} hc 0.1268 {0.561094605247 0.648706762257 0.157283156635} Untitled_2::H14 113 1 6 {} cp -0.1268 {0.520668374502 0.554749223929 0.242585029968} Untitled_2::C26 114 1 6 {} cp -0.1268 {0.671860543116 0.583709251602 0.321875447632} Untitled_2::C27 115 1 1 {} hc 0.1268 {0.730955372397 0.589004904186 0.350753597843} Untitled_2::H15 116 1 6 {} cp -0.1268 {0.618437999283 0.523696395045 0.352734912604} Untitled_2::C28 117 1 1 {} hc 0.1268 {0.634930091857 0.48269063661 0.402942232722} Untitled_2::H16 118 1 6 {} cp 0.026499999999999999 {0.544652329424 0.509322227355 0.315629813613} Untitled_2::C29 119 1 8 {} oc -0.052999999999999999 {0.493986227311 0.448799628776 0.340450076872} Untitled_2::O6 120 1 6 {} cp 0.026499999999999999 {0.431224561579 0.415875988812 0.282593735881} Untitled_2::C30 121 1 1 {} hc 0.1268 {0.230318886077 0.441832956594 0.212725720572} Untitled_2::H17 122 1 6 {} cp -0.1268 {0.35012435577 0.461982961632 0.271352505585} Untitled_2::C31 123 1 1 {} hc 0.1268 {0.36541544238 0.509123971464 0.22643182007} Untitled_2::H18 124 1 6 {} cp -0.1268 {0.284520186433 0.409832601719 0.23470214002} Untitled_2::C32 125 1 6 {} cp -0.1268 {0.418304107324 0.32792364393 0.308920607603} Untitled_2::C33 126 1 1 {} hc 0.1268 {0.462423824117 0.300732153638 0.350638851535} Untitled_2::H19 127 1 6 {} cp -0.1268 {0.352016894847 0.287062024019 0.279915126747} Untitled_2::C34 128 1 1 {} hc 0.1268 {0.343772980894 0.222190193338 0.291912101307} Untitled_2::H20 129 1 6 {} cp 0.082699999999999996 {0.285490954238 0.327137188171 0.23606064318} Untitled_2::C35 130 1 6 {} c3 -0.159 {0.64451069449 0.778537548736 0.204587650911} Untitled_2::C36 131 1 6 {} c3 -0.159 {0.730819368219 0.68305631333 0.129540207479} Untitled_2::C37 132 1 1 {} hc 0.052999999999999999 {0.606545682586 0.771059362845 0.149032158624} Untitled_2::H22 133 1 1 {} hc 0.052999999999999999 {0.67814774486 0.836484542729 0.195593239114} Untitled_2::H23 134 1 1 {} hc 0.052999999999999999 {0.601328096212 0.786357904225 0.255488169337} Untitled_2::H24 135 1 1 {} hc 0.052999999999999999 {0.680883744936 0.654213435756 0.0951386715538} Untitled_2::H25 136 1 1 {} hc 0.052999999999999999 {0.781610471281 0.640858830158 0.131494840079} Untitled_2::H26 137 1 1 {} hc 0.052999999999999999 {0.753134183752 0.740081793005 0.10273025758} Untitled_2::H27 138 1 1 {} hc 0.1268 {0.272711521483 0.483498143947 0.375061027958} H_head 139 1 1 {} hn 0.2487 {0.227462401335 0.438114474773 0.691335260402} H_tail 140 1 6 {} c5 0.0 {0.951082309092 0.372392895279 0.700010916237} Untitled_1::C1 141 1 1 {} hc 0.1268 {0.133859461881 0.352070932694 0.803308938796} Untitled_1::H1 142 1 6 {} c5 0.0 {0.0166979980532 0.335637647938 0.741850942948} Untitled_1::C2 143 1 6 {} cp -0.1268 {0.0809559555502 0.380975688723 0.775027392738} Untitled_1::C3 144 1 6 {} cp -0.1268 {0.940872375858 0.45533291541 0.691713437778} Untitled_1::C4 145 1 1 {} hc 0.1268 {0.888360012334 0.48282387391 0.660881875099} Untitled_1::H3 146 1 6 {} c5 0.0 {0.00151650891193 0.498899589916 0.730236654154} Untitled_1::C5 147 1 6 {} c5 0.0 {0.0726041757062 0.465177195227 0.765132133651} Untitled_1::C6 148 1 6 {} c5 0.10919999999999999 {0.893776493223 0.310146976763 0.672543265467} Untitled_1::C7 149 1 6 {} c5 0.10919999999999999 {0.00265081558562 0.24631681625 0.740049597177} Untitled_1::C8 150 1 7 {} nb -0.24809999999999999 {0.924591943185 0.235427554082 0.703886903642} Untitled_1::N1 151 1 6 {} c5 0.10919999999999999 {0.132497728833 0.534167557004 0.767864349367} Untitled_1::C9 152 1 6 {} c5 0.10919999999999999 {0.00415071746504 0.586499206584 0.740580554307} Untitled_1::C10 153 1 7 {} nb -0.24809999999999999 {0.0864863788566 0.606171949178 0.75643118055} Untitled_1::N2 154 1 8 {} o -0.026499999999999999 {0.0486994879084 0.191484562301 0.762832031958} Untitled_1::O1 155 1 8 {} o -0.026499999999999999 {0.833377121966 0.320438523544 0.6300970472} Untitled_1::O2 156 1 8 {} o -0.026499999999999999 {0.946396586875 0.633437385184 0.739372941348} Untitled_1::O3 157 1 8 {} o -0.026499999999999999 {0.207582955261 0.528772513994 0.767875599737} Untitled_1::O4 158 1 6 {} cp 0.082699999999999996 {0.113547036194 0.685829031547 0.737453000741} Untitled_1::C11 159 1 1 {} hc 0.1268 {0.258870105195 0.783109357391 0.629630891505} Untitled_1::H4 160 1 6 {} cp -0.1268 {0.17821480947 0.696464415324 0.683500278863} Untitled_1::C12 161 1 1 {} hc 0.1268 {0.209226766441 0.642979164565 0.658246251961} Untitled_1::H5 162 1 6 {} cp -0.1268 {0.204542966943 0.775076055954 0.665772311284} Untitled_1::C13 163 1 6 {} cp -0.1268 {0.0702781727857 0.753844939883 0.766950150454} Untitled_1::C14 164 1 1 {} hc 0.1268 {0.0170994095624 0.744075979753 0.805544979676} Untitled_1::H7 165 1 6 {} cp -0.1268 {0.0976215260041 0.832716252769 0.750218593608} Untitled_1::C15 166 1 1 {} hc 0.1268 {0.0673735919656 0.886029288468 0.777086111914} Untitled_1::H8 167 1 6 {} cp 0.026499999999999999 {0.168279473039 0.842546126952 0.702723255729} Untitled_1::C16 168 1 8 {} oc -0.052999999999999999 {0.201640619354 0.919691676697 0.700445021674} Untitled_1::O5 169 1 6 {} cp 0.026499999999999999 {0.266152746053 0.943584232065 0.650204500241} Untitled_1::C17 170 1 1 {} hc 0.1268 {0.347666595192 0.930745533613 0.46041989695} Untitled_1::H9 171 1 6 {} cp -0.1268 {0.290523366209 0.909506447984 0.575201702546} Untitled_1::C18 172 1 1 {} hc 0.1268 {0.268273647235 0.851762718381 0.551635915808} Untitled_1::H10 173 1 6 {} cp -0.1268 {0.337192752895 0.956077320234 0.52110851109} Untitled_1::C19 174 1 6 {} cp -0.1268 {0.304460601442 0.015361135189 0.676539478423} Untitled_1::C20 175 1 1 {} hc 0.1268 {0.294580123155 0.0378053277661 0.738656838932} Untitled_1::H11 176 1 6 {} cp -0.1268 {0.351968609264 0.0594604328747 0.621831339728} Untitled_1::C21 177 1 1 {} hc 0.1268 {0.380489130419 0.115024766909 0.644887871943} Untitled_1::H12 178 1 6 {} cp 0.0 {0.360681981425 0.0360567098937 0.539523513367} Untitled_1::C22 179 1 6 {} c 0.0 {0.39048348051 0.096219188669 0.473952549801} Untitled_1::C23 180 1 6 {} cp 0.0 {0.470574695512 0.130719150242 0.503903832559} Untitled_1::C24 181 1 1 {} hc 0.1268 {0.670202012613 0.115991489944 0.456095930181} Untitled_1::H13 182 1 6 {} cp -0.1268 {0.542239216742 0.103793901825 0.467726618276} Untitled_1::C25 183 1 1 {} hc 0.1268 {0.540815538737 0.0591866461531 0.418633095875} Untitled_1::H14 184 1 6 {} cp -0.1268 {0.617047688194 0.135628614461 0.490350044248} Untitled_1::C26 185 1 6 {} cp -0.1268 {0.475842484872 0.188693320558 0.567359038301} Untitled_1::C27 186 1 1 {} hc 0.1268 {0.421352632766 0.213878983113 0.596661252518} Untitled_1::H15 187 1 6 {} cp -0.1268 {0.551043573537 0.218533614011 0.593629307629} Untitled_1::C28 188 1 1 {} hc 0.1268 {0.553402312518 0.263557836523 0.642659405243} Untitled_1::H16 189 1 6 {} cp 0.026499999999999999 {0.621975222325 0.194362653785 0.552324397584} Untitled_1::C29 190 1 8 {} oc -0.052999999999999999 {0.694846967255 0.233715614772 0.57118248437} Untitled_1::O6 191 1 6 {} cp 0.026499999999999999 {0.749574535685 0.225647323538 0.505693993505} Untitled_1::C30 192 1 1 {} hc 0.1268 {0.852091466557 0.077105963227 0.401642073523} Untitled_1::H17 193 1 6 {} cp -0.1268 {0.788680176446 0.151573571236 0.490413264847} Untitled_1::C31 194 1 1 {} hc 0.1268 {0.787146482539 0.103582259166 0.536421747395} Untitled_1::H18 195 1 6 {} cp -0.1268 {0.822841533203 0.135909966022 0.413835399248} Untitled_1::C32 196 1 6 {} cp -0.1268 {0.751111363997 0.288432257515 0.448213826373} Untitled_1::C33 197 1 1 {} hc 0.1268 {0.722910731667 0.34744105089 0.461924708341} Untitled_1::H19 198 1 6 {} cp -0.1268 {0.78493270572 0.271368735153 0.372284642291} Untitled_1::C34 199 1 1 {} hc 0.1268 {0.785314845248 0.318283960397 0.325864776371} Untitled_1::H20 200 1 6 {} cp -0.1268 {0.819283647202 0.195603076851 0.353224643963} Untitled_1::C35 201 1 6 {} c3 -0.159 {0.395922411932 0.055131990048 0.389894523097} Untitled_1::C36 202 1 6 {} c3 -0.159 {0.334569002762 0.170475221145 0.458618547937} Untitled_1::C37 203 1 1 {} hc 0.052999999999999999 {0.419533650982 0.0988431838904 0.344240472849} Untitled_1::H22 204 1 1 {} hc 0.052999999999999999 {0.334317729529 0.0354315737814 0.370874669479} Untitled_1::H23 205 1 1 {} hc 0.052999999999999999 {0.435633580043 0.00137094816336 0.38895433446} Untitled_1::H24 206 1 1 {} hc 0.052999999999999999 {0.367125208865 0.211047444049 0.416212676041} Untitled_1::H25 207 1 1 {} hc 0.052999999999999999 {0.32451619107 0.207696275137 0.513144917895} Untitled_1::H26 208 1 1 {} hc 0.052999999999999999 {0.27551040602 0.151668609395 0.432124879383} Untitled_1::H27 209 1 6 {} c5 0.0 {0.211959016578 0.0214591797979 0.245818050231} Untitled_2::C1 210 1 1 {} hc 0.1268 {0.0837457283854 0.188108187805 0.265446904159} Untitled_2::H1 211 1 6 {} c5 0.0 {0.142853861132 0.0685514135635 0.266739551077} Untitled_2::C2 212 1 6 {} cp -0.1268 {0.138873116757 0.152429121773 0.250737735586} Untitled_2::C3 213 1 6 {} cp -0.1268 {0.27678012403 0.0565111031263 0.202885060812} Untitled_2::C4 214 1 1 {} hc 0.1268 {0.329891711501 0.0214796868232 0.181503810858} Untitled_2::H3 215 1 6 {} c5 0.0 {0.273910754114 0.140105331258 0.182906158864} Untitled_2::C5 216 1 6 {} c5 0.0 {0.20791427463 0.189145880121 0.212201776577} Untitled_2::C6 217 1 6 {} c5 0.10919999999999999 {0.198287408313 0.936824328511 0.278023472373} Untitled_2::C7 218 1 6 {} c5 0.10919999999999999 {0.0824300194045 0.0148151438822 0.310090670764} Untitled_2::C8 219 1 7 {} nb -0.41410000000000002 {0.120005591032 0.938053487956 0.313922577833} Untitled_2::N1 220 1 6 {} c5 0.10919999999999999 {0.210138883952 0.281254668674 0.205439093304} Untitled_2::C9 221 1 6 {} c5 0.10919999999999999 {0.338890332972 0.174350334768 0.124782938031} Untitled_2::C10 222 1 7 {} nb -0.24809999999999999 {0.316952787846 0.250170304465 0.0950911918031} Untitled_2::N2 223 1 8 {} o -0.026499999999999999 {0.0148802276209 0.0318085897468 0.338152546977} Untitled_2::O1 224 1 8 {} o -0.026499999999999999 {0.243684863368 0.87727350637 0.276710542042} Untitled_2::O2 225 1 8 {} o -0.026499999999999999 {0.400347955881 0.133774199858 0.106304710142} Untitled_2::O3 226 1 8 {} o -0.026499999999999999 {0.147308621923 0.318594094092 0.186341185187} Untitled_2::O4 227 1 6 {} cp 0.082699999999999996 {0.347094599464 0.289662222014 0.0308953318982} Untitled_2::C11 228 1 1 {} hc 0.1268 {0.27495611167 0.459799545706 0.912737188171} Untitled_2::H4 229 1 6 {} cp -0.1268 {0.295650499973 0.364976857307 0.00924548923647} Untitled_2::C12 230 1 1 {} hc 0.1268 {0.298905360166 0.405439479063 0.0643653902886} Untitled_2::H5 231 1 6 {} cp -0.1268 {0.320386453235 0.417873717172 0.938091866828} Untitled_2::C13 232 1 6 {} cp -0.1268 {0.411725313494 0.272420708414 -0.0244884037767} Untitled_2::C14 233 1 1 {} hc 0.1268 {0.445331266687 0.214683569065 -0.0212623999895} Untitled_2::H7 234 1 6 {} cp -0.1268 {0.434417218853 0.331156689066 0.917537261198} Untitled_2::C15 235 1 1 {} hc 0.1268 {0.481944089515 0.315772428013 0.874258594086} Untitled_2::H8 236 1 6 {} cp 0.026499999999999999 {0.397407801571 0.411188950103 0.906264851354} Untitled_2::C16 237 1 8 {} oc -0.052999999999999999 {0.427075876694 0.478266279228 0.855872914478} Untitled_2::O5 238 1 6 {} cp 0.026499999999999999 {0.485621963415 0.545437539851 0.872979065532} Untitled_2::C17 239 1 1 {} hc 0.1268 {0.548223086092 0.71272498652 -0.0152049975041} Untitled_2::H9 240 1 6 {} cp -0.1268 {0.486287410853 0.611877738663 0.929759064023} Untitled_2::C18 241 1 1 {} hc 0.1268 {0.435719114929 0.630222991976 0.968010037828} Untitled_2::H10 242 1 6 {} cp -0.1268 {0.553169900932 0.665188007798 0.938003299477} Untitled_2::C19 243 1 6 {} cp -0.1268 {0.547949997433 0.55326154672 0.815724762694} Untitled_2::C20 244 1 1 {} hc 0.1268 {0.540978882948 0.521418891601 0.758097205484} Untitled_2::H11 245 1 6 {} cp -0.1268 {0.615259649566 0.605699670328 0.824975211693} Untitled_2::C21 246 1 1 {} hc 0.1268 {0.664002431849 0.595137749943 0.781048146871} Untitled_2::H12 247 1 6 {} cp 0.0 {0.622642129579 0.663539930627 0.888198083993} Untitled_2::C22 248 1 6 {} c 0.0 {0.695848763206 0.722704925745 0.903647127646} Untitled_2::C23 249 1 6 {} cp 0.0 {0.708518352155 0.796468381656 0.85041699604} Untitled_2::C24 250 1 1 {} hc 0.1268 {0.862809206374 0.917394259521 0.767826072657} Untitled_2::H13 251 1 6 {} cp -0.1268 {0.793398425184 0.817515955253 0.824896220453} Untitled_2::C25 252 1 1 {} hc 0.1268 {0.83779100892 0.812904708765 0.877108493132} Untitled_2::H14 253 1 6 {} cp -0.1268 {0.801763593161 0.892747969093 0.777119067126} Untitled_2::C26 254 1 6 {} cp -0.1268 {0.644777133705 0.847001509572 0.829255398133} Untitled_2::C27 255 1 1 {} hc 0.1268 {0.584616075476 0.838206390454 0.855986588169} Untitled_2::H15 256 1 6 {} cp -0.1268 {0.656424188142 0.903075832299 0.766338715188} Untitled_2::C28 257 1 1 {} hc 0.1268 {0.605886505679 0.938204806265 0.741643054124} Untitled_2::H16 258 1 6 {} cp 0.026499999999999999 {0.734364459942 0.917992634293 0.734248296334} Untitled_2::C29 259 1 8 {} oc -0.052999999999999999 {0.739964881647 0.956941894983 0.660125728459} Untitled_2::O6 260 1 6 {} cp 0.026499999999999999 {0.791437232534 0.0245381110969 0.667345797232} Untitled_2::C30 261 1 1 {} hc 0.1268 {0.764022073142 0.224573775188 0.704486135845} Untitled_2::H17 262 1 6 {} cp -0.1268 {0.750577175347 0.0975382268486 0.68034591835} Untitled_2::C31 263 1 1 {} hc 0.1268 {0.683929741991 0.0976198203089 0.67751931237} Untitled_2::H18 264 1 6 {} cp -0.1268 {0.795587951467 0.167226285268 0.695220114477} Untitled_2::C32 265 1 6 {} cp -0.1268 {0.876629936029 0.0176795429431 0.669139481918} Untitled_2::C33 266 1 1 {} hc 0.1268 {0.907135143709 0.959491256305 0.656978858562} Untitled_2::H19 267 1 6 {} cp -0.1268 {0.922077017456 0.0877759223869 0.685501149648} Untitled_2::C34 268 1 1 {} hc 0.1268 {0.988613584748 0.0863024399942 0.688181084488} Untitled_2::H20 269 1 6 {} cp 0.082699999999999996 {0.881041247617 0.161988586137 0.695839978294} Untitled_2::C35 270 1 6 {} c3 -0.159 {0.687200455805 0.77226524761 0.983249614581} Untitled_2::C36 271 1 6 {} c3 -0.159 {0.772676619095 0.669741400271 0.910687945936} Untitled_2::C37 272 1 1 {} hc 0.052999999999999999 {0.74873332627 0.796805627712 -0.00212942901572} Untitled_2::H22 273 1 1 {} hc 0.052999999999999999 {0.670067528919 0.727961318031 0.0292872138388} Untitled_2::H23 274 1 1 {} hc 0.052999999999999999 {0.641648357432 0.821560725908 -0.0181789639795} Untitled_2::H24 275 1 1 {} hc 0.052999999999999999 {0.829921858012 0.704497882256 0.912554366598} Untitled_2::H25 276 1 1 {} hc 0.052999999999999999 {0.776246206247 0.626339568051 0.860085358873} Untitled_2::H26 277 1 1 {} hc 0.052999999999999999 {0.767748699473 0.637188830335 0.968837934238} Untitled_2::H27 278 1 1 {} hc 0.1268 {0.844830197829 0.18537251695 0.292491520662} H_head 279 1 1 {} hn 0.2487 {0.0993323611466 0.891143730415 0.35024203947} H_tail 280 1 6 {} c5 0.0 {0.427551242424 0.545294470075 0.127217538649} Untitled_1::C1 281 1 1 {} hc 0.1268 {0.357263955501 0.545048903253 0.933331078645} Untitled_1::H1 282 1 6 {} c5 0.0 {0.425108357988 0.51431247033 0.0491550772485} Untitled_1::C2 283 1 6 {} cp -0.1268 {0.359408641636 0.543058924658 -0.000953348606623} Untitled_1::C3 284 1 6 {} cp -0.1268 {0.376661842874 0.610582730568 0.154945797751} Untitled_1::C4 285 1 1 {} hc 0.1268 {0.395853256284 0.653214864685 0.202804341377} Untitled_1::H3 286 1 6 {} c5 0.0 {0.304021628572 0.623064234238 0.111629033113} Untitled_1::C5 287 1 6 {} c5 0.0 {0.296796170956 0.586165439469 0.0345135238311} Untitled_1::C6 288 1 6 {} c5 0.10919999999999999 {0.493187506 0.497370548653 0.173019226651} Untitled_1::C7 289 1 6 {} c5 0.10919999999999999 {0.502413333262 0.464566848635 0.0387129708623} Untitled_1::C8 290 1 7 {} nb -0.24809999999999999 {0.548074275443 0.464992972242 0.111640614316} Untitled_1::N1 291 1 6 {} c5 0.10919999999999999 {0.220479065862 0.614579312444 0.995115420253} Untitled_1::C9 292 1 6 {} c5 0.10919999999999999 {0.227420493344 0.671457123414 0.125696861437} Untitled_1::C10 293 1 7 {} nb -0.24809999999999999 {0.180115176517 0.662891442869 0.0538478474959} Untitled_1::N2 294 1 8 {} o -0.026499999999999999 {0.529433138856 0.430372131541 -0.0228408463761} Untitled_1::O1 295 1 8 {} o -0.026499999999999999 {0.465566625408 0.416802338909 0.204426237549} Untitled_1::O2 296 1 8 {} o -0.026499999999999999 {0.203740399165 0.70918276911 0.186353065492} Untitled_1::O3 297 1 8 {} o -0.026499999999999999 {0.195631495365 0.60139672032 0.925661890714} Untitled_1::O4 298 1 6 {} cp 0.082699999999999996 {0.103706154699 0.701405815118 0.0381823737141} Untitled_1::C11 299 1 1 {} hc 0.1268 {0.0176613717779 0.833308591907 0.900717244861} Untitled_1::H4 300 1 6 {} cp -0.1268 {0.0956049666005 0.75125054322 0.968168949758} Untitled_1::C12 301 1 1 {} hc 0.1268 {0.147414961426 0.75948808403 0.926615940615} Untitled_1::H5 302 1 6 {} cp -0.1268 {0.0227421294126 0.791033595493 0.952121146555} Untitled_1::C13 303 1 6 {} cp -0.1268 {0.0363907897525 0.692770848861 0.0914559600322} Untitled_1::C14 304 1 1 {} hc 0.1268 {0.0423714280851 0.655677337469 0.146855271324} Untitled_1::H7 305 1 6 {} cp -0.1268 {0.962370013053 0.730929974844 0.0743328574763} Untitled_1::C15 306 1 1 {} hc 0.1268 {0.910561698981 0.724783735667 0.11613852357} Untitled_1::H8 307 1 6 {} cp 0.026499999999999999 {0.951793244114 0.780812479259 0.00242302871025} Untitled_1::C16 308 1 8 {} oc -0.052999999999999999 {0.883346573054 0.815848678363 0.983540399625} Untitled_1::O5 309 1 6 {} cp 0.026499999999999999 {0.809956132531 0.759213066123 0.751330791897} Untitled_1::C17 310 1 1 {} hc 0.1268 {0.909671787618 0.72891595196 0.571114803005} Untitled_1::H9 311 1 6 {} cp -0.1268 {0.87164320777 0.764947713254 0.691614526131} Untitled_1::C18 312 1 1 {} hc 0.1268 {0.924864631174 0.804330222275 0.698877506159} Untitled_1::H10 313 1 6 {} cp -0.1268 {0.86430713027 0.719935126428 0.619445411564} Untitled_1::C19 314 1 6 {} cp -0.1268 {0.745054359374 0.70675218661 0.73566952778} Untitled_1::C20 315 1 1 {} hc 0.1268 {0.690670602686 0.706655287834 0.772553704612} Untitled_1::H11 316 1 6 {} cp -0.1268 {0.741414765452 0.6574542957 0.66841055567} Untitled_1::C21 317 1 1 {} hc 0.1268 {0.688135682408 0.618619330127 0.661471365978} Untitled_1::H12 318 1 6 {} cp 0.0 {0.79682209943 0.668260631657 0.605978993911} Untitled_1::C22 319 1 6 {} c 0.0 {0.7648575711 0.649263093655 0.522122549386} Untitled_1::C23 320 1 6 {} cp 0.0 {0.737377369219 0.734749445927 0.492267945909} Untitled_1::C24 321 1 1 {} hc 0.1268 {0.703494104487 0.836873690176 0.313886034557} Untitled_1::H13 322 1 6 {} cp -0.1268 {0.73677404259 0.751408952076 0.409306089715} Untitled_1::C25 323 1 1 {} hc 0.1268 {0.767585094653 0.70903627316 0.368604725463} Untitled_1::H14 324 1 6 {} cp -0.1268 {0.701661732545 0.822195418844 0.37822999884} Untitled_1::C26 325 1 6 {} cp -0.1268 {0.706122765808 0.79603035058 0.544644813383} Untitled_1::C27 326 1 1 {} hc 0.1268 {0.710061341182 0.789936830551 0.610978730726} Untitled_1::H15 327 1 6 {} cp -0.1268 {0.669287979392 0.866928371566 0.514052927014} Untitled_1::C28 328 1 1 {} hc 0.1268 {0.643641197865 0.912157673741 0.555774583934} Untitled_1::H16 329 1 6 {} cp 0.026499999999999999 {0.664893579138 0.878513749222 0.429659590677} Untitled_1::C29 330 1 8 {} oc -0.052999999999999999 {0.628147733327 0.947611721858 0.395772841509} Untitled_1::O6 331 1 6 {} cp 0.026499999999999999 {0.575980113037 0.93230780533 0.329433475212} Untitled_1::C30 332 1 1 {} hc 0.1268 {0.554255279415 0.971641086881 0.126142111983} Untitled_1::H17 333 1 6 {} cp -0.1268 {0.595089091201 0.961709836524 0.251564334225} Untitled_1::C31 334 1 1 {} hc 0.1268 {0.653266797149 0.993037312238 0.241536367766} Untitled_1::H18 335 1 6 {} cp -0.1268 {0.539983761897 0.948270728262 0.187098916219} Untitled_1::C32 336 1 6 {} cp -0.1268 {0.502146304105 0.891664038196 0.343368354669} Untitled_1::C33 337 1 1 {} hc 0.1268 {0.486385940672 0.874378948369 0.405663758717} Untitled_1::H19 338 1 6 {} cp -0.1268 {0.44764832004 0.878128711913 0.279049466778} Untitled_1::C34 339 1 1 {} hc 0.1268 {0.388502746488 0.849951786759 0.291420850904} Untitled_1::H20 340 1 6 {} cp -0.1268 {0.466768153543 0.905862221814 0.200418936566} Untitled_1::C35 341 1 6 {} c3 -0.159 {0.831057549062 0.603534244341 0.474387979104} Untitled_1::C36 342 1 6 {} c3 -0.159 {0.687233786028 0.595726038731 0.520030039332} Untitled_1::C37 343 1 1 {} hc 0.052999999999999999 {0.81305825737 0.584778024062 0.41279237416} Untitled_1::H22 344 1 1 {} hc 0.052999999999999999 {0.846693929219 0.547208338108 0.508277698224} Untitled_1::H23 345 1 1 {} hc 0.052999999999999999 {0.885819071995 0.641370376813 0.468523481229} Untitled_1::H24 346 1 1 {} hc 0.052999999999999999 {0.664439015277 0.597321758299 0.457499226349} Untitled_1::H25 347 1 1 {} hc 0.052999999999999999 {0.637360826316 0.619866261684 0.557997054444} Untitled_1::H26 348 1 1 {} hc 0.052999999999999999 {0.700471457603 0.532196741369 0.537717066107} Untitled_1::H27 349 1 6 {} c5 0.0 {0.83925644439 0.50275166636 0.915234537496} Untitled_2::C1 350 1 1 {} hc 0.1268 {0.641262382035 0.461709675745 -0.0296105792354} Untitled_2::H1 351 1 6 {} c5 0.0 {0.772340057002 0.489241813782 -0.032665617246} Untitled_2::C2 352 1 6 {} cp -0.1268 {0.697852136226 0.46528027714 0.935822716273} Untitled_2::C3 353 1 6 {} cp -0.1268 {0.833397438451 0.498532848453 0.830440838546} Untitled_2::C4 354 1 1 {} hc 0.1268 {0.883708265968 0.520323817606 0.794217065623} Untitled_2::H3 355 1 6 {} c5 0.0 {0.758918980559 0.470754917283 0.797944922171} Untitled_2::C5 356 1 6 {} c5 0.0 {0.695949756895 0.450504440003 0.852207754658} Untitled_2::C6 357 1 6 {} c5 0.10919999999999999 {0.906668995756 0.539472951657 -0.0358039413583} Untitled_2::C7 358 1 6 {} c5 0.10919999999999999 {0.794603495773 0.517546751999 0.0508638719195} Untitled_2::C8 359 1 7 {} nb -0.41410000000000002 {0.874797140267 0.546394561132 0.043843126777} Untitled_2::N1 360 1 6 {} c5 0.10919999999999999 {0.628387634842 0.416522819238 0.805224560669} Untitled_2::C9 361 1 6 {} c5 0.10919999999999999 {0.72508301389 0.460490949869 0.712417785679} Untitled_2::C10 362 1 7 {} nb -0.24809999999999999 {0.643648075724 0.429305256839 0.72149754516} Untitled_2::N2 363 1 8 {} o -0.026499999999999999 {0.753204186624 0.520439486584 0.11272058278} Untitled_2::O1 364 1 8 {} o -0.026499999999999999 {0.975124896849 0.558422385298 0.943098645446} Untitled_2::O2 365 1 8 {} o -0.026499999999999999 {0.757119465328 0.475827046255 0.646415354168} Untitled_2::O3 366 1 8 {} o -0.026499999999999999 {0.571628890756 0.374975319832 0.832323510675} Untitled_2::O4 367 1 6 {} cp 0.082699999999999996 {0.578582206708 0.419236264945 0.663003385211} Untitled_2::C11 368 1 1 {} hc 0.1268 {0.369418338795 0.410229931727 0.661446304709} Untitled_2::H4 369 1 6 {} cp -0.1268 {0.496353639294 0.418891150719 0.689817250502} Untitled_2::C12 370 1 1 {} hc 0.1268 {0.479512779789 0.423157748095 0.753655923124} Untitled_2::H5 371 1 6 {} cp -0.1268 {0.431047288152 0.411189164584 0.636026310572} Untitled_2::C13 372 1 6 {} cp -0.1268 {0.592039074767 0.409395050124 0.579172352442} Untitled_2::C14 373 1 1 {} hc 0.1268 {0.654461487082 0.407834317536 0.556408016947} Untitled_2::H7 374 1 6 {} cp -0.1268 {0.526546479568 0.396939838565 0.525116610586} Untitled_2::C15 375 1 1 {} hc 0.1268 {0.539581534105 0.384380572404 0.460998322856} Untitled_2::H8 376 1 6 {} cp 0.026499999999999999 {0.445126729565 0.397450889866 0.55341459584} Untitled_2::C16 377 1 8 {} oc -0.052999999999999999 {0.382122825269 0.373259610432 0.501093834172} Untitled_2::O5 378 1 6 {} cp 0.026499999999999999 {0.303796898994 0.40665086269 0.499145769808} Untitled_2::C17 379 1 1 {} hc 0.1268 {0.203483774142 0.588494045978 0.511450643947} Untitled_2::H9 380 1 6 {} cp -0.1268 {0.284859025193 0.486857408046 0.524736606271} Untitled_2::C18 381 1 1 {} hc 0.1268 {0.328801170555 0.520997102125 0.561469311128} Untitled_2::H10 382 1 6 {} cp -0.1268 {0.211913329217 0.523324872542 0.498959893254} Untitled_2::C19 383 1 6 {} cp -0.1268 {0.245961065178 0.363446118171 0.453010323727} Untitled_2::C20 384 1 1 {} hc 0.1268 {0.259086538297 0.301271794237 0.432498153616} Untitled_2::H11 385 1 6 {} cp -0.1268 {0.173813454768 0.402364071704 0.426784172642} Untitled_2::C21 386 1 1 {} hc 0.1268 {0.130072672775 0.367008749304 0.390714332334} Untitled_2::H12 387 1 6 {} cp 0.0 {0.156877313955 0.484462629937 0.445244517007} Untitled_2::C22 388 1 6 {} c 0.0 {0.0843951338749 0.533438921929 0.41055413776} Untitled_2::C23 389 1 6 {} cp 0.0 {0.0306417413089 0.483067985696 0.351327051764} Untitled_2::C24 390 1 1 {} hc 0.1268 {0.961031943523 0.465805718283 0.152426404391} Untitled_2::H13 391 1 6 {} cp -0.1268 {0.0208864931774 0.497703581144 0.266909715311} Untitled_2::C25 392 1 1 {} hc 0.1268 {0.0562956289224 0.545524840592 0.236321429115} Untitled_2::H14 393 1 6 {} cp -0.1268 {0.964005719118 0.454578332588 0.21836204758} Untitled_2::C26 394 1 6 {} cp -0.1268 {0.984888432003 0.417315376781 0.382259634295} Untitled_2::C27 395 1 1 {} hc 0.1268 {-0.0095594916229 0.401081921412 0.446982611101} Untitled_2::H15 396 1 6 {} cp -0.1268 {0.931296451231 0.371134380529 0.334219028118} Untitled_2::C28 397 1 1 {} hc 0.1268 {0.904798046687 0.317295956644 0.362741343022} Untitled_2::H16 398 1 6 {} cp 0.026499999999999999 {0.915764173601 0.392470227908 0.252390495999} Untitled_2::C29 399 1 8 {} oc -0.052999999999999999 {0.863184883595 0.346527582964 0.201096272093} Untitled_2::O6 400 1 6 {} cp 0.026499999999999999 {0.78184976865 0.365606634328 0.18253997647} Untitled_2::C30 401 1 1 {} hc 0.1268 {0.600274213847 0.418152402942 0.263818011879} Untitled_2::H17 402 1 6 {} cp -0.1268 {0.725139083166 0.397003689011 0.238068457407} Untitled_2::C31 403 1 1 {} hc 0.1268 {0.741002791711 0.412533920985 0.300729944278} Untitled_2::H18 404 1 6 {} cp -0.1268 {0.644293076494 0.411177744114 0.214969685975} Untitled_2::C32 405 1 6 {} cp -0.1268 {0.749494249509 0.343968426864 0.105337717332} Untitled_2::C33 406 1 1 {} hc 0.1268 {0.788850070004 0.314874580003 0.0602103287502} Untitled_2::H19 407 1 6 {} cp -0.1268 {0.670345720705 0.367751413325 0.0804864595033} Untitled_2::C34 408 1 1 {} hc 0.1268 {0.65235512912 0.353406147066 0.0182579115209} Untitled_2::H20 409 1 6 {} cp 0.082699999999999996 {0.618319485523 0.413113065817 0.13320017509} Untitled_2::C35 410 1 6 {} c3 -0.159 {0.0303487780365 0.560136457067 0.483338589556} Untitled_2::C36 411 1 6 {} c3 -0.159 {0.114026281027 0.61264004026 0.368750700718} Untitled_2::C37 412 1 1 {} hc 0.052999999999999999 {0.982807295598 0.601390488161 0.461382967718} Untitled_2::H22 413 1 1 {} hc 0.052999999999999999 {0.0669692199683 0.592559519377 0.529541378594} Untitled_2::H23 414 1 1 {} hc 0.052999999999999999 {0.00270241665161 0.507976742665 0.514730971427} Untitled_2::H24 415 1 1 {} hc 0.052999999999999999 {0.0647325283318 0.657557839787 0.362761396741} Untitled_2::H25 416 1 1 {} hc 0.052999999999999999 {0.13776964281 0.6021754248 0.307200032551} Untitled_2::H26 417 1 1 {} hc 0.052999999999999999 {0.162779994652 0.642345762797 0.404323313545} Untitled_2::H27 418 1 1 {} hc 0.1268 {0.423473776038 0.895319964027 0.150371160702} H_head 419 1 1 {} hn 0.2487 {0.904965631226 0.576710721149 0.0897078364955} H_tail 420 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} {16.32258576 16.32258576 16.32258576 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{16.32258576 0 0} {0 16.32258576 0} {0 0 16.32258576}} {{0.0612648029365 0 0} {0 0.0612648029365 0} {0 0 0.0612648029365}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 2 0 0 0 4 0 0 0 8 0 0 0 3 1 0 0 3 2 0 0 9 2 0 0 7 3 0 0 5 4 0 0 6 4 0 0 7 6 0 0 12 6 0 0 11 7 0 0 10 8 0 0 15 8 0 0 10 9 0 0 14 9 0 0 229 10 0 0 13 11 0 0 17 11 0 0 13 12 0 0 16 12 0 0 18 13 0 0 20 18 0 0 23 18 0 0 22 19 0 0 21 20 0 0 22 20 0 0 27 22 0 0 24 23 0 0 25 23 0 0 26 25 0 0 27 25 0 0 28 27 0 0 29 28 0 0 31 29 0 0 34 29 0 0 33 30 0 0 32 31 0 0 33 31 0 0 38 33 0 0 35 34 0 0 36 34 0 0 37 36 0 0 38 36 0 0 39 38 0 0 40 39 0 0 61 39 0 0 62 39 0 0 42 40 0 0 45 40 0 0 44 41 0 0 43 42 0 0 44 42 0 0 49 44 0 0 46 45 0 0 47 45 0 0 48 47 0 0 49 47 0 0 50 49 0 0 51 50 0 0 53 51 0 0 56 51 0 0 55 52 0 0 54 53 0 0 55 53 0 0 60 55 0 0 57 56 0 0 58 56 0 0 59 58 0 0 60 58 0 0 122 60 0 0 138 60 0 0 63 61 0 0 64 61 0 0 65 61 0 0 66 62 0 0 67 62 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353 {0 0 0} 0 394 355 353 {0 0 0} 0 395 356 355 {0 0 0} 0 396 361 355 {0 0 0} 0 397 360 356 {0 0 0} 0 398 357 359 {0 0 1} 0 399 364 357 {0 0 0} 0 400 359 358 {0 0 0} 0 401 363 358 {0 0 0} 0 402 419 359 {0 0 0} 0 403 362 360 {0 0 0} 0 404 366 360 {0 0 0} 0 405 362 361 {0 0 0} 0 406 365 361 {0 0 0} 0 407 367 362 {0 0 0} 0 408 369 367 {0 0 0} 0 409 372 367 {0 0 0} 0 410 371 368 {0 0 0} 0 411 370 369 {0 0 0} 0 412 371 369 {0 0 0} 0 413 376 371 {0 0 0} 0 414 373 372 {0 0 0} 0 415 374 372 {0 0 0} 0 416 375 374 {0 0 0} 0 417 376 374 {0 0 0} 0 418 377 376 {0 0 0} 0 419 378 377 {0 0 0} 0 420 380 378 {0 0 0} 0 421 383 378 {0 0 0} 0 422 382 379 {0 0 0} 0 423 381 380 {0 0 0} 0 424 382 380 {0 0 0} 0 425 387 382 {0 0 0} 0 426 384 383 {0 0 0} 0 427 385 383 {0 0 0} 0 428 386 385 {0 0 0} 0 429 387 385 {0 0 0} 0 430 388 387 {0 0 0} 0 431 389 388 {0 0 0} 0 432 410 388 {0 0 0} 0 433 411 388 {0 0 0} 0 434 391 389 {0 0 0} 0 435 394 389 {1 0 0} 0 436 393 390 {0 0 0} 0 437 392 391 {0 0 0} 0 438 393 391 {1 0 0} 0 439 398 393 {0 0 0} 0 440 395 394 {0 0 0} 0 441 396 394 {0 0 0} 0 442 397 396 {0 0 0} 0 443 398 396 {0 0 0} 0 444 399 398 {0 0 0} 0 445 400 399 {0 0 0} 0 446 402 400 {0 0 0} 0 447 405 400 {0 0 0} 0 448 404 401 {0 0 0} 0 449 403 402 {0 0 0} 0 450 404 402 {0 0 0} 0 451 409 404 {0 0 0} 0 452 406 405 {0 0 0} 0 453 407 405 {0 0 0} 0 454 408 407 {0 0 0} 0 455 409 407 {0 0 0} 0 456 412 410 {1 0 0} 0 457 413 410 {0 0 0} 0 458 414 410 {0 0 0} 0 459 415 411 {0 0 0} 0 460 416 411 {0 0 0} 0 461 417 411 {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 ? {} {} {} {}}} } } }