job.id 958 job.name {Structure_OPT_ (C37N2O6H25)6 (P1)_PMDABAPP_2_3chains_dftd2} job.description { } job.status finished job.submitted {2025-07-16 21:38:51} job.started {2025-07-16 21:38:52} job.finished {2025-07-17 01:01:55} job.queue 2 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 $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-stage-start-0f9236b0-18ce-4867-bcb0-c6ab71cd9d24 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-0f9236b0-18ce-4867-bcb0-c6ab71cd9d24 Options {-description {Replace this with a description of this flowchart!} -summary {A one-line summary of this flowchart!} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-vasp6api-stage-03faac13-e9ec-4e81-9cea-8dbd359a4a80 MD::VASP6api::Batch ::MD::VASP6api::Stage { Base { Class ::MD::VASP6api::Stage Version 1.2 Id md-vasp6api-stage-03faac13-e9ec-4e81-9cea-8dbd359a4a80 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 {Fast (Davidson and RMM-DIIS)} 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 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 B3LYP 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 M06-L modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 4 nkxmult 1 nky 4 nkymult 1 nkz 4 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 0 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 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 {Structure_OPT_ (C37N2O6H25)6 (P1)_PMDABAPP_2_3chains_dftd2} tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.6257857302679359 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals {DFT-D2 forcefield (Grimme)} van_der_Waals_functional optB86b-vdW vibrations 0 voskown {} weights {} workfunction 0} SimulationOptions { _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ Simulation _version_ 2.0 a 1 alpha 1 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 {canonical (nVT)} 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 100 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 } } } Connections { md-stage-start-0f9236b0-18ce-4867-bcb0-c6ab71cd9d24,md-vasp6api-stage-03faac13-e9ec-4e81-9cea-8dbd359a4a80 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 {0.0900173119173 0.349193497297 0.0306998145995} Untitled_1::C1 1 1 1 {} hc 0.1268 {0.0746103027018 0.138526668693 0.0248869672594} Untitled_1::H1 2 1 6 {} c5 0.0 {0.109844773087 0.266684860919 0.0430562672188} Untitled_1::C2 3 1 6 {} cp -0.1268 {0.0596515229683 0.202606863453 0.0141177689688} Untitled_1::C3 4 1 6 {} cp -0.1268 {0.0201140106022 0.372759603673 0.986296742812} Untitled_1::C4 5 1 1 {} hc 0.1268 {0.00589525270579 0.436389831653 0.97396531734} Untitled_1::H3 6 1 6 {} c5 0.0 {0.969858116033 0.308998537308 0.958476278445} Untitled_1::C5 7 1 6 {} c5 0.0 {0.988981464155 0.226620855833 0.971156582139} Untitled_1::C6 8 1 6 {} c5 0.10919999999999999 {0.155377601619 0.404117544096 0.0730965803888} Untitled_1::C7 9 1 6 {} c5 0.10919999999999999 {0.189917931885 0.260193430972 0.0925322295104} Untitled_1::C8 10 1 7 {} nb -0.24809999999999999 {0.21594213766 0.346456517839 0.115913422516} Untitled_1::N1 11 1 6 {} c5 0.10919999999999999 {0.920848179512 0.17244062714 0.932022864322} Untitled_1::C9 12 1 6 {} c5 0.10919999999999999 {0.888556894603 0.315679386973 0.911510907865} Untitled_1::C10 13 1 7 {} nb -0.24809999999999999 {0.85783671153 0.230266382293 0.896165963122} Untitled_1::N2 14 1 8 {} o -0.026499999999999999 {0.231803417955 0.183136145438 0.11573640801} Untitled_1::O1 15 1 8 {} o -0.026499999999999999 {0.157276191381 0.496231089095 0.0742216481718} Untitled_1::O2 16 1 8 {} o -0.026499999999999999 {0.846946467312 0.392688817224 0.886604940495} Untitled_1::O3 17 1 8 {} o -0.026499999999999999 {0.9174151468 0.0809084846768 0.930730159558} Untitled_1::O4 18 1 6 {} cp 0.082699999999999996 {0.777795484025 0.207575929152 0.8533478411} Untitled_1::C11 19 1 1 {} hc 0.1268 {0.6605710221 0.0424543059675 0.801453712102} Untitled_1::H4 20 1 6 {} cp -0.1268 {0.754672754888 0.125401594488 0.84444157501} Untitled_1::C12 21 1 1 {} hc 0.1268 {0.79517142967 0.0764650629764 0.865661682079} Untitled_1::H5 22 1 6 {} cp -0.1268 {0.679131487693 0.106071811673 0.807867854454} Untitled_1::C13 23 1 6 {} cp -0.1268 {0.726071285567 0.270046078491 0.823977298811} Untitled_1::C14 24 1 1 {} hc 0.1268 {0.744531955347 0.33396122014 0.829366904375} Untitled_1::H7 25 1 6 {} cp -0.1268 {0.651409049012 0.250459537873 0.787888392812} Untitled_1::C15 26 1 1 {} hc 0.1268 {0.61099605578 0.299056322365 0.765872668237} Untitled_1::H8 27 1 6 {} cp 0.026499999999999999 {0.62777512236 0.169206580616 0.779785027442} Untitled_1::C16 28 1 8 {} oc -0.052999999999999999 {0.547267127798 0.150827388752 0.740810209193} Untitled_1::O5 29 1 6 {} cp 0.026499999999999999 {0.535115376445 0.0608152939272 0.730326282826} Untitled_1::C17 30 1 1 {} hc 0.1268 {0.54159630069 0.8814367954 0.838118706839} Untitled_1::H9 31 1 6 {} cp -0.1268 {0.55177620743 0.0066789946002 0.794815046313} Untitled_1::C18 32 1 1 {} hc 0.1268 {0.583034647835 0.0285996549389 0.84984499568} Untitled_1::H10 33 1 6 {} cp -0.1268 {0.528293951379 0.92390599999 0.788321452818} Untitled_1::C19 34 1 6 {} cp -0.1268 {0.503123519536 0.0314333483542 0.65663553075} Untitled_1::C20 35 1 1 {} hc 0.1268 {0.496473684202 0.0727509489873 0.604391323709} Untitled_1::H11 36 1 6 {} cp -0.1268 {0.479737391085 0.949320607412 0.649645571549} Untitled_1::C21 37 1 1 {} hc 0.1268 {0.455456854426 0.926357441688 0.591749652635} Untitled_1::H12 38 1 6 {} cp 0.0 {0.487815153363 0.896331352016 0.716938892153} Untitled_1::C22 39 1 6 {} c 0.0 {0.453055019124 0.80744155234 0.71166362984} Untitled_1::C23 40 1 6 {} cp 0.0 {0.444909075906 0.781757410471 0.619975722697} Untitled_1::C24 41 1 1 {} hc 0.1268 {0.336487238037 0.653310721768 0.493242886116} Untitled_1::H13 42 1 6 {} cp -0.1268 {0.386768304066 0.722747378434 0.595663087427} Untitled_1::C25 43 1 1 {} hc 0.1268 {0.345585804346 0.695600518992 0.640969602865} Untitled_1::H14 44 1 6 {} cp -0.1268 {0.381760780269 0.698863699571 0.512542732902} Untitled_1::C26 45 1 6 {} cp -0.1268 {0.496306211949 0.817494793866 0.561082561151} Untitled_1::C27 46 1 1 {} hc 0.1268 {0.540447786723 0.86363347882 0.579383991672} Untitled_1::H15 47 1 6 {} cp -0.1268 {0.49101812855 0.793983157751 0.47867212446} Untitled_1::C28 48 1 1 {} hc 0.1268 {0.530488279037 0.822817736434 0.433177595353} Untitled_1::H16 49 1 6 {} cp 0.026499999999999999 {0.435318583197 0.734142014001 0.45449453729} Untitled_1::C29 50 1 8 {} oc -0.052999999999999999 {0.432676629977 0.708239630074 0.366079836605} Untitled_1::O6 51 1 6 {} cp 0.026499999999999999 {0.389354953094 0.62833942716 0.358865198371} Untitled_1::C30 52 1 1 {} hc 0.1268 {0.411920689957 0.426335649428 0.406045227509} Untitled_1::H17 53 1 6 {} cp -0.1268 {0.426291462914 0.556536131101 0.387703414105} Untitled_1::C31 54 1 1 {} hc 0.1268 {0.488268494928 0.558460307585 0.412838655266} Untitled_1::H18 55 1 6 {} cp -0.1268 {0.383563228044 0.48225132012 0.384035647061} Untitled_1::C32 56 1 6 {} cp -0.1268 {0.311556681984 0.625521888261 0.324211426174} Untitled_1::C33 57 1 1 {} hc 0.1268 {0.284185064455 0.681102223542 0.299270998198} Untitled_1::H19 58 1 6 {} cp -0.1268 {0.268686148408 0.551457277201 0.321019463336} Untitled_1::C34 59 1 1 {} hc 0.1268 {0.207698508845 0.549637568807 0.294562878549} Untitled_1::H20 60 1 6 {} cp -0.1268 {0.304245340622 0.480001385312 0.351588292686} Untitled_1::C35 61 1 6 {} c3 -0.159 {0.509287784945 0.74769315949 0.756167195641} Untitled_1::C36 62 1 6 {} c3 -0.159 {0.368976217699 0.804843242457 0.753626174971} Untitled_1::C37 63 1 1 {} hc 0.052999999999999999 {0.483236636731 0.686197799284 0.753242067851} Untitled_1::H22 64 1 1 {} hc 0.052999999999999999 {0.514783799317 0.766431420129 0.820466194666} Untitled_1::H23 65 1 1 {} hc 0.052999999999999999 {0.569164069939 0.747919706332 0.727200604896} Untitled_1::H24 66 1 1 {} hc 0.052999999999999999 {0.344012277074 0.74293260834 0.749503932226} Untitled_1::H25 67 1 1 {} hc 0.052999999999999999 {0.32796796881 0.847720237189 0.723706262714} Untitled_1::H26 68 1 1 {} hc 0.052999999999999999 {0.375657463251 0.821958252453 0.817880733539} Untitled_1::H27 69 1 6 {} c5 0.0 {0.238950501301 0.268276443414 0.560142791576} Untitled_2::C1 70 1 1 {} hc 0.1268 {0.0325397730277 0.2905851742 0.527833209896} Untitled_2::H1 71 1 6 {} c5 0.0 {0.162601267399 0.306058469106 0.548658579295} Untitled_2::C2 72 1 6 {} cp -0.1268 {0.0915894462009 0.261354144802 0.535846219784} Untitled_2::C3 73 1 6 {} cp -0.1268 {0.248372825316 0.183874988947 0.558468034433} Untitled_2::C4 74 1 1 {} hc 0.1268 {0.307714957054 0.154178456429 0.56729114125} Untitled_2::H3 75 1 6 {} c5 0.0 {0.177670351651 0.139384386675 0.544562250548} Untitled_2::C5 76 1 6 {} c5 0.0 {0.101238263103 0.176568425687 0.534039707478} Untitled_2::C6 77 1 6 {} c5 0.10919999999999999 {0.304402218432 0.333461534104 0.573357773987} Untitled_2::C7 78 1 6 {} c5 0.10919999999999999 {0.172612068999 0.399388321069 0.552928232785} Untitled_2::C8 79 1 7 {} nb -0.41410000000000002 {0.262119769472 0.416082962342 0.568258339081} Untitled_2::N1 80 1 6 {} c5 0.10919999999999999 {0.0358267041285 0.109735597036 0.520682035199} Untitled_2::C9 81 1 6 {} c5 0.10919999999999999 {0.168895989133 0.0473146966752 0.538207485123} Untitled_2::C10 82 1 7 {} nb -0.24809999999999999 {0.0813083779943 0.0283904548571 0.523159918163} Untitled_2::N2 83 1 8 {} o -0.026499999999999999 {0.10612115316 0.46196657772 0.543444729311} Untitled_2::O1 84 1 8 {} o -0.026499999999999999 {0.393362802901 0.318238381215 0.588357441483} Untitled_2::O2 85 1 8 {} o -0.026499999999999999 {0.235515201419 0.986263436598 0.544988574298} Untitled_2::O3 86 1 8 {} o -0.026499999999999999 {0.946110205167 0.122881709379 0.506575581348} Untitled_2::O4 87 1 6 {} cp 0.082699999999999996 {0.0491432214388 0.942877377165 0.510917170937} Untitled_2::C11 88 1 1 {} hc 0.1268 {0.875441347188 0.832346578277 0.480686732197} Untitled_2::H4 89 1 6 {} cp -0.1268 {0.966219786597 0.926889624743 0.499663611958} Untitled_2::C12 90 1 1 {} hc 0.1268 {0.921880950499 0.976475155654 0.501547998396} Untitled_2::H5 91 1 6 {} cp -0.1268 {0.940435231553 0.846219123905 0.485599286078} Untitled_2::C13 92 1 6 {} cp -0.1268 {0.105765323234 0.878680516403 0.50996685048} Untitled_2::C14 93 1 1 {} hc 0.1268 {0.17000347904 0.890922329584 0.523798616217} Untitled_2::H7 94 1 6 {} cp -0.1268 {0.0807868947674 0.799724833086 0.492267477252} Untitled_2::C15 95 1 1 {} hc 0.1268 {0.125738063722 0.750514294704 0.488372609105} Untitled_2::H8 96 1 6 {} cp 0.026499999999999999 {0.998767290483 0.7832162898 0.478944097763} Untitled_2::C16 97 1 8 {} oc -0.052999999999999999 {0.973213233034 0.698139454676 0.458655069507} Untitled_2::O5 98 1 6 {} cp 0.026499999999999999 {0.913249718901 0.699014873466 0.389585705504} Untitled_2::C17 99 1 1 {} hc 0.1268 {0.778330669839 0.82484298848 0.292668151451} Untitled_2::H9 100 1 6 {} cp -0.1268 {0.87239817672 0.771199431248 0.368403151229} Untitled_2::C18 101 1 1 {} hc 0.1268 {0.889997768951 0.829048658679 0.396167778206} Untitled_2::H10 102 1 6 {} cp -0.1268 {0.809233613507 0.768594785245 0.3111137967} Untitled_2::C19 103 1 6 {} cp -0.1268 {0.896030195723 0.626648549465 0.347986006297} Untitled_2::C20 104 1 1 {} hc 0.1268 {0.932157263875 0.572325391894 0.35967153799} Untitled_2::H11 105 1 6 {} cp -0.1268 {0.832834053021 0.624030932805 0.291229915489} Untitled_2::C21 106 1 1 {} hc 0.1268 {0.820223286266 0.567747290565 0.257848005316} Untitled_2::H12 107 1 6 {} cp 0.0 {0.786194970117 0.693531135108 0.276752799752} Untitled_2::C22 108 1 6 {} c 0.0 {0.710712700606 0.688594190313 0.222161895232} Untitled_2::C23 109 1 6 {} cp 0.0 {0.65185301676 0.621210798441 0.254305245445} Untitled_2::C24 110 1 1 {} hc 0.1268 {0.448475336362 0.579920956229 0.257858891196} Untitled_2::H13 111 1 6 {} cp -0.1268 {0.568655356818 0.628474735361 0.238503303356} Untitled_2::C25 112 1 1 {} hc 0.1268 {0.54648982687 0.679023161359 0.201615314121} Untitled_2::H14 113 1 6 {} cp -0.1268 {0.513563370784 0.571450407392 0.269147567887} Untitled_2::C26 114 1 6 {} cp -0.1268 {0.681310363592 0.553981678477 0.300040604489} Untitled_2::C27 115 1 1 {} hc 0.1268 {0.746472983352 0.547593899943 0.312279887524} Untitled_2::H15 116 1 6 {} cp -0.1268 {0.626213221228 0.495167449859 0.329939098266} Untitled_2::C28 117 1 1 {} hc 0.1268 {0.648663231991 0.442826507897 0.364882756346} Untitled_2::H16 118 1 6 {} cp 0.026499999999999999 {0.541996183388 0.503603584823 0.314872861238} Untitled_2::C29 119 1 8 {} oc -0.052999999999999999 {0.482124301101 0.439109804062 0.348701817494} Untitled_2::O6 120 1 6 {} cp 0.026499999999999999 {0.415530429798 0.41480257497 0.28581581083} Untitled_2::C30 121 1 1 {} hc 0.1268 {0.257820211424 0.498094577614 0.173500189217} Untitled_2::H17 122 1 6 {} cp -0.1268 {0.36166405288 0.474630152463 0.253184218604} Untitled_2::C31 123 1 1 {} hc 0.1268 {0.368452937202 0.53843421099 0.270908354642} Untitled_2::H18 124 1 6 {} cp -0.1268 {0.298751118604 0.452018478687 0.198112575959} Untitled_2::C32 125 1 6 {} cp -0.1268 {0.40652077828 0.332845790546 0.262372195911} Untitled_2::C33 126 1 1 {} hc 0.1268 {0.44985871072 0.286522841595 0.284675421847} Untitled_2::H19 127 1 6 {} cp -0.1268 {0.341904430815 0.309794191678 0.20959284207} Untitled_2::C34 128 1 1 {} hc 0.1268 {0.33259315921 0.245896549528 0.196238726086} Untitled_2::H20 129 1 6 {} cp 0.082699999999999996 {0.288316300144 0.370660248593 0.175713443374} Untitled_2::C35 130 1 6 {} c3 -0.159 {0.665835512896 0.770854844594 0.224327928948} Untitled_2::C36 131 1 6 {} c3 -0.159 {0.735161081203 0.669997315046 0.133925484484} Untitled_2::C37 132 1 1 {} hc 0.052999999999999999 {0.611136090957 0.76725250979 0.186470360626} Untitled_2::H22 133 1 1 {} hc 0.052999999999999999 {0.706113077413 0.818709160302 0.200836707294} Untitled_2::H23 134 1 1 {} hc 0.052999999999999999 {0.648437541179 0.784922258549 0.287031915558} Untitled_2::H24 135 1 1 {} hc 0.052999999999999999 {0.67987716914 0.665846571875 0.0965529910597} Untitled_2::H25 136 1 1 {} hc 0.052999999999999999 {0.768317607584 0.61244039403 0.131431077465} Untitled_2::H26 137 1 1 {} hc 0.052999999999999999 {0.7742881107 0.719159492654 0.111020549685} Untitled_2::H27 138 1 1 {} hc 0.1268 {0.270206260849 0.422582778366 0.350580472892} H_head 139 1 1 {} hn 0.2487 {0.29022871592 0.474699641814 0.573733050724} H_tail 140 1 6 {} c5 0.0 {0.925873636064 0.37065015534 0.704368795576} Untitled_1::C1 141 1 1 {} hc 0.1268 {0.123334160561 0.347422231525 0.63548230982} Untitled_1::H1 142 1 6 {} c5 0.0 {0.996071661283 0.333512464547 0.672260753285} Untitled_1::C2 143 1 6 {} cp -0.1268 {0.0683542090447 0.376892146938 0.658880873077} Untitled_1::C3 144 1 6 {} cp -0.1268 {0.923804006552 0.452419765354 0.726093496637} Untitled_1::C4 145 1 1 {} hc 0.1268 {0.8697632378 0.480528952509 0.751900670789} Untitled_1::H3 146 1 6 {} c5 0.0 {0.9952067725 0.496374605203 0.712528626879} Untitled_1::C5 147 1 6 {} c5 0.0 {0.0652344526574 0.460705930713 0.678143145367} Untitled_1::C6 148 1 6 {} c5 0.10919999999999999 {0.856629744513 0.307691795133 0.709790547025} Untitled_1::C7 149 1 6 {} c5 0.10919999999999999 {0.978364159761 0.243053350122 0.655295287412} Untitled_1::C8 150 1 7 {} nb -0.24809999999999999 {0.890237729058 0.227956007876 0.678756635115} Untitled_1::N1 151 1 6 {} c5 0.10919999999999999 {0.13225306723 0.527260555687 0.667855350774} Untitled_1::C9 152 1 6 {} c5 0.10919999999999999 {0.0107372836734 0.586959091012 0.72986145065} Untitled_1::C10 153 1 7 {} nb -0.24809999999999999 {0.0962537852346 0.60654824555 0.70148912559} Untitled_1::N2 154 1 8 {} o -0.026499999999999999 {0.0369483396579 0.181880924584 0.620723909982} Untitled_1::O1 155 1 8 {} o -0.026499999999999999 {0.771270322944 0.323006068122 0.739062507985} Untitled_1::O2 156 1 8 {} o -0.026499999999999999 {0.951659543189 0.645561705828 0.768095639369} Untitled_1::O3 157 1 8 {} o -0.026499999999999999 {0.21621148431 0.51560149652 0.632859145493} Untitled_1::O4 158 1 6 {} cp 0.082699999999999996 {0.137360283443 0.689800548249 0.709012493981} Untitled_1::C11 159 1 1 {} hc 0.1268 {0.313219932081 0.792459108537 0.661131908167} Untitled_1::H4 160 1 6 {} cp -0.1268 {0.214954149785 0.70444862558 0.675596945815} Untitled_1::C12 161 1 1 {} hc 0.1268 {0.245157171762 0.657439698098 0.639127380223} Untitled_1::H5 162 1 6 {} cp -0.1268 {0.253913556494 0.780260333236 0.689047841167} Untitled_1::C13 163 1 6 {} cp -0.1268 {0.0966670488806 0.751582976497 0.751551349933} Untitled_1::C14 164 1 1 {} hc 0.1268 {0.0338416961538 0.741789259561 0.771287393379} Untitled_1::H7 165 1 6 {} cp -0.1268 {0.135833500344 0.825981406281 0.768270226842} Untitled_1::C15 166 1 1 {} hc 0.1268 {0.104638943685 0.872569740181 0.805240222212} Untitled_1::H8 167 1 6 {} cp 0.026499999999999999 {0.21556029433 0.84030670779 0.738303493392} Untitled_1::C16 168 1 8 {} oc -0.052999999999999999 {0.259199917078 0.920013419218 0.759513768265} Untitled_1::O5 169 1 6 {} cp 0.026499999999999999 {0.293272684219 0.963338095542 0.684310994468} Untitled_1::C17 170 1 1 {} hc 0.1268 {0.334579213077 0.934689672478 0.480072494327} Untitled_1::H9 171 1 6 {} cp -0.1268 {0.298999679999 0.923180840795 0.608183019139} Untitled_1::C18 172 1 1 {} hc 0.1268 {0.278774494014 0.859730960594 0.602113741238} Untitled_1::H10 173 1 6 {} cp -0.1268 {0.331294395948 0.965427346629 0.539443280979} Untitled_1::C19 174 1 6 {} cp -0.1268 {0.32004344267 0.0451311918157 0.691634279783} Untitled_1::C20 175 1 1 {} hc 0.1268 {0.314739697823 0.0767333822996 0.750264812854} Untitled_1::H11 176 1 6 {} cp -0.1268 {0.35328098646 0.086473372761 0.624136132697} Untitled_1::C21 177 1 1 {} hc 0.1268 {0.375256043736 0.149133704245 0.631032716094} Untitled_1::H12 178 1 6 {} cp 0.0 {0.358652766885 0.0475629113564 0.547816113753} Untitled_1::C22 179 1 6 {} c 0.0 {0.394958204356 0.0948458215141 0.472625917496} Untitled_1::C23 180 1 6 {} cp 0.0 {0.479202708022 0.131479013152 0.496386521601} Untitled_1::C24 181 1 1 {} hc 0.1268 {0.683920543493 0.101522132486 0.467442992431} Untitled_1::H13 182 1 6 {} cp -0.1268 {0.551423827467 0.0975954361534 0.46543824629} Untitled_1::C25 183 1 1 {} hc 0.1268 {0.548671602363 0.0469728944346 0.422503587763} Untitled_1::H14 184 1 6 {} cp -0.1268 {0.627431704869 0.129438148953 0.489550288357} Untitled_1::C26 185 1 6 {} cp -0.1268 {0.483036845331 0.198422855663 0.549671927284} Untitled_1::C27 186 1 1 {} hc 0.1268 {0.427022768847 0.224912129977 0.573806292177} Untitled_1::H15 187 1 6 {} cp -0.1268 {0.558828828994 0.231115023525 0.572064156829} Untitled_1::C28 188 1 1 {} hc 0.1268 {0.561719400313 0.283671759134 0.612726889347} Untitled_1::H16 189 1 6 {} cp 0.026499999999999999 {0.630847986263 0.196550848919 0.542308502285} Untitled_1::C29 190 1 8 {} oc -0.052999999999999999 {0.711789259598 0.23146604258 0.566965035793} Untitled_1::O6 191 1 6 {} cp 0.026499999999999999 {0.764256054365 0.240654732027 0.492454942055} Untitled_1::C30 192 1 1 {} hc 0.1268 {0.91687884032 0.142357183621 0.388775243635} Untitled_1::H17 193 1 6 {} cp -0.1268 {0.82284519063 0.181018593938 0.47395804875} Untitled_1::C31 194 1 1 {} hc 0.1268 {0.830549899024 0.128200082182 0.514401315469} Untitled_1::H18 195 1 6 {} cp -0.1268 {0.871696301064 0.189125945721 0.403637319273} Untitled_1::C32 196 1 6 {} cp -0.1268 {0.754566726476 0.308678598581 0.441354594956} Untitled_1::C33 197 1 1 {} hc 0.1268 {0.708590105403 0.354865052316 0.455752996688} Untitled_1::H19 198 1 6 {} cp -0.1268 {0.803859745321 0.317488787302 0.371488110734} Untitled_1::C34 199 1 1 {} hc 0.1268 {0.796788268081 0.371136026393 0.332291219958} Untitled_1::H20 200 1 6 {} cp -0.1268 {0.862393718935 0.257545949916 0.352466060537} Untitled_1::C35 201 1 6 {} c3 -0.159 {0.404721211168 0.0348243440945 0.401008182044} Untitled_1::C36 202 1 6 {} c3 -0.159 {0.336215567424 0.164700801819 0.446730075565} Untitled_1::C37 203 1 1 {} hc 0.052999999999999999 {0.429184182415 0.0670937802006 0.347857474971} Untitled_1::H22 204 1 1 {} hc 0.052999999999999999 {0.345252732492 0.00859807076448 0.38577218729} Untitled_1::H23 205 1 1 {} hc 0.052999999999999999 {0.446395630037 0.986253785257 0.418626587562} Untitled_1::H24 206 1 1 {} hc 0.052999999999999999 {0.359978500878 0.193943675022 0.391345641764} Untitled_1::H25 207 1 1 {} hc 0.052999999999999999 {0.332080809459 0.210086244499 0.495448311493} Untitled_1::H26 208 1 1 {} hc 0.052999999999999999 {0.27590921399 0.13952261978 0.43364181136} Untitled_1::H27 209 1 6 {} c5 0.0 {0.209430861606 0.0431552771093 0.275335461855} Untitled_2::C1 210 1 1 {} hc 0.1268 {0.116559121186 0.229808740331 0.31124205086} Untitled_2::H1 211 1 6 {} c5 0.0 {0.154867750934 0.101761474854 0.307305103195} Untitled_2::C2 212 1 6 {} cp -0.1268 {0.157502759989 0.183972610318 0.284368242898} Untitled_2::C3 213 1 6 {} cp -0.1268 {0.269957034085 0.0636135582855 0.217656537097} Untitled_2::C4 214 1 1 {} hc 0.1268 {0.312209224602 0.0183118513425 0.193010455861} Untitled_2::H3 215 1 6 {} c5 0.0 {0.272155184964 0.146066777865 0.193300337954} Untitled_2::C5 216 1 6 {} c5 0.0 {0.216173206807 0.204313400147 0.224938480075} Untitled_2::C6 217 1 6 {} c5 0.10919999999999999 {0.190069007996 0.958518643743 0.313226026682} Untitled_2::C7 218 1 6 {} c5 0.10919999999999999 {0.0959106839568 0.0601535080548 0.367785635808} Untitled_2::C8 219 1 7 {} nb -0.41410000000000002 {0.118326182965 0.970202258289 0.370631326935} Untitled_2::N1 220 1 6 {} c5 0.10919999999999999 {0.230214691453 0.287773744039 0.183857719709} Untitled_2::C9 221 1 6 {} c5 0.10919999999999999 {0.32953770711 0.187924710362 0.128963200032} Untitled_2::C10 222 1 7 {} nb -0.24809999999999999 {0.298671403455 0.276234065788 0.118832741924} Untitled_2::N2 223 1 8 {} o -0.026499999999999999 {0.0283446338755 0.101150187542 0.414358642007} Untitled_2::O1 224 1 8 {} o -0.026499999999999999 {0.233557537755 0.879458957588 0.295690518424} Untitled_2::O2 225 1 8 {} o -0.026499999999999999 {0.399650282667 0.148438359249 0.0838615120929} Untitled_2::O3 226 1 8 {} o -0.026499999999999999 {0.183409931433 0.365873412286 0.202177629617} Untitled_2::O4 227 1 6 {} cp 0.082699999999999996 {0.330372314916 0.341048413397 0.0561121294018} Untitled_2::C11 228 1 1 {} hc 0.1268 {0.272226680691 0.52061672132 0.968999454562} Untitled_2::H4 229 1 6 {} cp -0.1268 {0.288363213982 0.414783680143 0.0453246898432} Untitled_2::C12 230 1 1 {} hc 0.1268 {0.239625340947 0.431384500706 0.0866661281186} Untitled_2::H5 231 1 6 {} cp -0.1268 {0.309868484924 0.468072227977 0.981307970874} Untitled_2::C13 232 1 6 {} cp -0.1268 {0.398580120026 0.323935314602 0.00661020028113} Untitled_2::C14 233 1 1 {} hc 0.1268 {0.432336823726 0.267675598998 0.0155439514426} Untitled_2::H7 234 1 6 {} cp -0.1268 {0.423276758323 0.379720201491 0.944928519455} Untitled_2::C15 235 1 1 {} hc 0.1268 {0.476646801768 0.366262185785 0.90757529157} Untitled_2::H8 236 1 6 {} cp 0.026499999999999999 {0.378690589891 0.452023821012 0.931913861816} Untitled_2::C16 237 1 8 {} oc -0.052999999999999999 {0.402440210167 0.512354462002 0.862770191681} Untitled_2::O5 238 1 6 {} cp 0.026499999999999999 {0.485517559369 0.556795647279 0.876269873875} Untitled_2::C17 239 1 1 {} hc 0.1268 {0.591109670408 0.680651333689 0.0125762962027} Untitled_2::H9 240 1 6 {} cp -0.1268 {0.502149985948 0.603121386544 0.948643046727} Untitled_2::C18 241 1 1 {} hc 0.1268 {0.457150979226 0.606552819191 0.997335629264} Untitled_2::H10 242 1 6 {} cp -0.1268 {0.577974635002 0.645551738261 0.956902924446} Untitled_2::C19 243 1 6 {} cp -0.1268 {0.545110367683 0.553008961022 0.814249341891} Untitled_2::C20 244 1 1 {} hc 0.1268 {0.532861505954 0.517971160071 0.758546661327} Untitled_2::H11 245 1 6 {} cp -0.1268 {0.620094453378 0.59442055046 0.823013522284} Untitled_2::C21 246 1 1 {} hc 0.1268 {0.666611284561 0.589346748005 0.774864775063} Untitled_2::H12 247 1 6 {} cp 0.0 {0.636066565349 0.642116640818 0.893430869932} Untitled_2::C22 248 1 6 {} c 0.0 {0.718958778986 0.689985133646 0.899329936914} Untitled_2::C23 249 1 6 {} cp 0.0 {0.716467417632 0.761019001252 0.834588039116} Untitled_2::C24 250 1 1 {} hc 0.1268 {0.834169496344 0.904501986111 0.736632444757} Untitled_2::H13 251 1 6 {} cp -0.1268 {0.785090831222 0.811721299664 0.817193679803} Untitled_2::C25 252 1 1 {} hc 0.1268 {0.840023612816 0.808753630558 0.854249979261} Untitled_2::H14 253 1 6 {} cp -0.1268 {0.78149013595 0.866697657744 0.751386874636} Untitled_2::C26 254 1 6 {} cp -0.1268 {0.645237217976 0.771373742763 0.790773262889} Untitled_2::C27 255 1 1 {} hc 0.1268 {0.592175738044 0.735230242651 0.806880835027} Untitled_2::H15 256 1 6 {} cp -0.1268 {0.641526806023 0.827595474896 0.725978168964} Untitled_2::C28 257 1 1 {} hc 0.1268 {0.584548299165 0.836203347641 0.692186600375} Untitled_2::H16 258 1 6 {} cp 0.026499999999999999 {0.710513544218 0.872783955452 0.704720592023} Untitled_2::C29 259 1 8 {} oc -0.052999999999999999 {0.707937068949 0.928267554777 0.632079399961} Untitled_2::O6 260 1 6 {} cp 0.026499999999999999 {0.756372175247 0.00402963320676 0.648630387576} Untitled_2::C30 261 1 1 {} hc 0.1268 {0.730916548973 0.198659039965 0.717460110077} Untitled_2::H17 262 1 6 {} cp -0.1268 {0.717397313606 0.0727599476618 0.680498748408} Untitled_2::C31 263 1 1 {} hc 0.1268 {0.652608588166 0.0700082142036 0.696421840487} Untitled_2::H18 264 1 6 {} cp -0.1268 {0.761204205883 0.145050213787 0.691833358378} Untitled_2::C32 265 1 6 {} cp -0.1268 {0.840472001643 0.00655918719545 0.630516917322} Untitled_2::C33 266 1 1 {} hc 0.1268 {0.87163862168 0.952099699345 0.607839428938} Untitled_2::H19 267 1 6 {} cp -0.1268 {0.884028059814 0.0791484889491 0.641660505042} Untitled_2::C34 268 1 1 {} hc 0.1268 {0.949388201793 0.0815449670627 0.627961647691} Untitled_2::H20 269 1 6 {} cp 0.082699999999999996 {0.844051808259 0.148708934797 0.670522022197} Untitled_2::C35 270 1 6 {} c3 -0.159 {0.730488075207 0.722943236927 0.986651143137} Untitled_2::C36 271 1 6 {} c3 -0.159 {0.787538348803 0.628493525707 0.878508296445} Untitled_2::C37 272 1 1 {} hc 0.052999999999999999 {0.789279965521 0.754095932174 0.991376111986} Untitled_2::H22 273 1 1 {} hc 0.052999999999999999 {0.729178093646 0.672025828181 0.0290909982573} Untitled_2::H23 274 1 1 {} hc 0.052999999999999999 {0.681373622744 0.765786335996 0.00118646682126} Untitled_2::H24 275 1 1 {} hc 0.052999999999999999 {0.846938025692 0.656669641226 0.884801065164} Untitled_2::H25 276 1 1 {} hc 0.052999999999999999 {0.779876446545 0.606655554063 0.816003300854} Untitled_2::H26 277 1 1 {} hc 0.052999999999999999 {0.783384413272 0.57800636566 0.920047273946} Untitled_2::H27 278 1 1 {} hc 0.1268 {0.901099218475 0.264283640819 0.298253878642} H_head 279 1 1 {} hn 0.2487 {0.0888531546615 0.923674258136 0.406096125612} H_tail 280 1 6 {} c5 0.0 {0.390551716421 0.535504666409 0.133507340295} Untitled_1::C1 281 1 1 {} hc 0.1268 {0.387775938776 0.567128465933 0.926326480588} Untitled_1::H1 282 1 6 {} c5 0.0 {0.415477634408 0.531619608698 0.0520748150811} Untitled_1::C2 283 1 6 {} cp -0.1268 {0.366786923033 0.564348352409 0.988613528796} Untitled_1::C3 284 1 6 {} cp -0.1268 {0.313135165876 0.567091800842 0.156164613506} Untitled_1::C4 285 1 1 {} hc 0.1268 {0.295144506395 0.57368787592 0.21945211876} Untitled_1::H3 286 1 6 {} c5 0.0 {0.261603113862 0.590481288528 0.0924946843799} Untitled_1::C5 287 1 6 {} c5 0.0 {0.28883995928 0.593775279504 0.0118488921175} Untitled_1::C6 288 1 6 {} c5 0.10919999999999999 {0.458656040185 0.50074522732 0.189760818829} Untitled_1::C7 289 1 6 {} c5 0.10919999999999999 {0.501478782207 0.489542073724 0.0465936623257} Untitled_1::C8 290 1 7 {} nb -0.24809999999999999 {0.528942540624 0.471554385795 0.135279413451} Untitled_1::N1 291 1 6 {} c5 0.10919999999999999 {0.220654401332 0.629771575116 0.957002409947} Untitled_1::C9 292 1 6 {} c5 0.10919999999999999 {0.170696667092 0.6183696163 0.0968274319873} Untitled_1::C10 293 1 7 {} nb -0.24809999999999999 {0.146184545449 0.643194344014 0.0108797969305} Untitled_1::N2 294 1 8 {} o -0.026499999999999999 {0.547515220257 0.470300016937 0.969202438794} Untitled_1::O1 295 1 8 {} o -0.026499999999999999 {0.455256743353 0.496274018136 0.280834605967} Untitled_1::O2 296 1 8 {} o -0.026499999999999999 {0.116938720277 0.620099260782 0.17205312433} Untitled_1::O3 297 1 8 {} o -0.026499999999999999 {0.226137093489 0.645824170963 0.866758976587} Untitled_1::O4 298 1 6 {} cp 0.082699999999999996 {0.0621887200439 0.671510215372 0.982724468154} Untitled_1::C11 299 1 1 {} hc 0.1268 {0.971405746159 0.775777724534 0.828223143167} Untitled_1::H4 300 1 6 {} cp -0.1268 {0.0537097741037 0.711151705611 0.90768074007} Untitled_1::C12 301 1 1 {} hc 0.1268 {0.107162479347 0.721185959433 0.869116155739} Untitled_1::H5 302 1 6 {} cp -0.1268 {0.976536708969 0.737877026314 0.881853725202} Untitled_1::C13 303 1 6 {} cp -0.1268 {0.993954234268 0.659377933576 0.0323732547824} Untitled_1::C14 304 1 1 {} hc 0.1268 {0.00115796540652 0.632685521483 0.0928653205747} Untitled_1::H7 305 1 6 {} cp -0.1268 {0.916182515661 0.681571735224 0.00445199142839} Untitled_1::C15 306 1 1 {} hc 0.1268 {0.863034126936 0.671006754501 0.0428269714476} Untitled_1::H8 307 1 6 {} cp 0.026499999999999999 {0.906719148651 0.717734712848 0.927320191959} Untitled_1::C16 308 1 8 {} oc -0.052999999999999999 {0.820637338152 0.737072377396 0.895247319614} Untitled_1::O5 309 1 6 {} cp 0.026499999999999999 {0.809623082402 0.710739728002 0.80472754265} Untitled_1::C17 310 1 1 {} hc 0.1268 {0.90989076778 0.710340122677 0.621935565679} Untitled_1::H9 311 1 6 {} cp -0.1268 {0.873139162148 0.720445303817 0.748241395661} Untitled_1::C18 312 1 1 {} hc 0.1268 {0.93187225644 0.741557318033 0.767894659803} Untitled_1::H10 313 1 6 {} cp -0.1268 {0.860171952832 0.702733292392 0.665714148724} Untitled_1::C19 314 1 6 {} cp -0.1268 {0.73348534327 0.678836949829 0.777130607375} Untitled_1::C20 315 1 1 {} hc 0.1268 {0.684520159742 0.668280225614 0.819628322814} Untitled_1::H11 316 1 6 {} cp -0.1268 {0.721525331991 0.661227322952 0.694865734539} Untitled_1::C21 317 1 1 {} hc 0.1268 {0.663012274576 0.636147511475 0.673972475335} Untitled_1::H12 318 1 6 {} cp 0.0 {0.783610481862 0.675312960371 0.639193681796} Untitled_1::C22 319 1 6 {} c 0.0 {0.76785955699 0.660872729066 0.548651085828} Untitled_1::C23 320 1 6 {} cp 0.0 {0.728204803925 0.739604936794 0.513490082} Untitled_1::C24 321 1 1 {} hc 0.1268 {0.696916903546 0.842088057771 0.334078124115} Untitled_1::H13 322 1 6 {} cp -0.1268 {0.732268445186 0.757068512222 0.430023260421} Untitled_1::C25 323 1 1 {} hc 0.1268 {0.764840483059 0.715883599922 0.389084772708} Untitled_1::H14 324 1 6 {} cp -0.1268 {0.694111138873 0.828370366448 0.39898569891} Untitled_1::C26 325 1 6 {} cp -0.1268 {0.687731134852 0.793437979762 0.566354477319} Untitled_1::C27 326 1 1 {} hc 0.1268 {0.684931433582 0.779934982124 0.631471153585} Untitled_1::H15 327 1 6 {} cp -0.1268 {0.650670529679 0.864706863396 0.535784665263} Untitled_1::C28 328 1 1 {} hc 0.1268 {0.620620767671 0.90699731536 0.577502349079} Untitled_1::H16 329 1 6 {} cp 0.026499999999999999 {0.652703030786 0.881637115259 0.451984425784} Untitled_1::C29 330 1 8 {} oc -0.052999999999999999 {0.610648900553 0.957671546886 0.418695881522} Untitled_1::O6 331 1 6 {} cp 0.026499999999999999 {0.551803977162 0.933811241419 0.351288653287} Untitled_1::C30 332 1 1 {} hc 0.1268 {0.542193245822 0.918873625655 0.142765054094} Untitled_1::H17 333 1 6 {} cp -0.1268 {0.574905388845 0.942596988955 0.269019339359} Untitled_1::C31 334 1 1 {} hc 0.1268 {0.63258972055 0.972215151585 0.253477718045} Untitled_1::H18 335 1 6 {} cp -0.1268 {0.523240229322 0.914086948472 0.206592672262} Untitled_1::C32 336 1 6 {} cp -0.1268 {0.47476126348 0.901167999929 0.370571744826} Untitled_1::C33 337 1 1 {} hc 0.1268 {0.455214332784 0.897111931982 0.434321854255} Untitled_1::H19 338 1 6 {} cp -0.1268 {0.422707770859 0.874155710058 0.307964344964} Untitled_1::C34 339 1 1 {} hc 0.1268 {0.362720881227 0.849330049046 0.323120383446} Untitled_1::H20 340 1 6 {} cp -0.1268 {0.447589954675 0.87911222759 0.226177435016} Untitled_1::C35 341 1 6 {} c3 -0.159 {0.849695647161 0.642970979572 0.505166648039} Untitled_1::C36 342 1 6 {} c3 -0.159 {0.708419216793 0.587784672564 0.537989059881} Untitled_1::C37 343 1 1 {} hc 0.052999999999999999 {0.838843584136 0.634768298257 0.440009282242} Untitled_1::H22 344 1 1 {} hc 0.052999999999999999 {0.876912068732 0.587289191344 0.530481423387} Untitled_1::H23 345 1 1 {} hc 0.052999999999999999 {0.891330458553 0.694366046122 0.514343786953} Untitled_1::H24 346 1 1 {} hc 0.052999999999999999 {0.697004979873 0.577494232601 0.473069606039} Untitled_1::H25 347 1 1 {} hc 0.052999999999999999 {0.650631864516 0.601347624762 0.568906836178} Untitled_1::H26 348 1 1 {} hc 0.052999999999999999 {0.735533701115 0.532814681486 0.564774445586} Untitled_1::H27 349 1 6 {} c5 0.0 {0.813842647076 0.503467643437 0.959192290777} Untitled_2::C1 350 1 1 {} hc 0.1268 {0.613547574976 0.490666510079 0.0213209120562} Untitled_2::H1 351 1 6 {} c5 0.0 {0.745197570408 0.501936271842 0.0105536371063} Untitled_2::C2 352 1 6 {} cp -0.1268 {0.666359568956 0.489250431927 0.981043573514} Untitled_2::C3 353 1 6 {} cp -0.1268 {0.80771697087 0.490000434375 0.874796048275} Untitled_2::C4 354 1 1 {} hc 0.1268 {0.861017168652 0.491140386801 0.835252677268} Untitled_2::H3 355 1 6 {} c5 0.0 {0.727824065848 0.475255172421 0.844639756015} Untitled_2::C5 356 1 6 {} c5 0.0 {0.659262692333 0.475262768097 0.896395131233} Untitled_2::C6 357 1 6 {} c5 0.10919999999999999 {0.890848256708 0.522405776647 0.0104081651928} Untitled_2::C7 358 1 6 {} c5 0.10919999999999999 {0.771889591687 0.517635804122 0.0994281325179} Untitled_2::C8 359 1 7 {} nb -0.41410000000000002 {0.863282796366 0.531735748589 0.0984116250257} Untitled_2::N1 360 1 6 {} c5 0.10919999999999999 {0.580630623858 0.458757943365 0.845717584285} Untitled_2::C9 361 1 6 {} c5 0.10919999999999999 {0.700198037737 0.458237173022 0.755176699262} Untitled_2::C10 362 1 7 {} nb -0.24809999999999999 {0.606780374702 0.449896483501 0.755795523958} Untitled_2::N2 363 1 8 {} o -0.026499999999999999 {0.717117072912 0.519285958342 0.173129952233} Untitled_2::O1 364 1 8 {} o -0.026499999999999999 {0.97669099924 0.53087566038 0.9788099483} Untitled_2::O2 365 1 8 {} o -0.026499999999999999 {0.755083487738 0.452136069721 0.681886841326} Untitled_2::O3 366 1 8 {} o -0.026499999999999999 {0.495116584053 0.452955023069 0.878979137492} Untitled_2::O4 367 1 6 {} cp 0.082699999999999996 {0.549879552622 0.433954695305 0.679921065602} Untitled_2::C11 368 1 1 {} hc 0.1268 {0.34627629897 0.420751702169 0.627428904609} Untitled_2::H4 369 1 6 {} cp -0.1268 {0.463827611591 0.434981923072 0.688623139622} Untitled_2::C12 370 1 1 {} hc 0.1268 {0.436871964264 0.449421362266 0.747718182016} Untitled_2::H5 371 1 6 {} cp -0.1268 {0.412327532109 0.417416665563 0.620680369323} Untitled_2::C13 372 1 6 {} cp -0.1268 {0.584097976474 0.418584570382 0.602169352626} Untitled_2::C14 373 1 1 {} hc 0.1268 {0.650159543341 0.421395172475 0.59379984063} Untitled_2::H7 374 1 6 {} cp -0.1268 {0.532857305328 0.399564963729 0.534621825862} Untitled_2::C15 375 1 1 {} hc 0.1268 {0.560119971991 0.387346154762 0.474518498471} Untitled_2::H8 376 1 6 {} cp 0.026499999999999999 {0.446801270089 0.396287082242 0.544554284494} Untitled_2::C16 377 1 8 {} oc -0.052999999999999999 {0.39243083865 0.369368971697 0.472288640607} Untitled_2::O5 378 1 6 {} cp 0.026499999999999999 {0.309793757242 0.414705892627 0.466819679213} Untitled_2::C17 379 1 1 {} hc 0.1268 {0.226163796225 0.607720740078 0.469286414722} Untitled_2::H9 380 1 6 {} cp -0.1268 {0.305058415733 0.500203057483 0.476879907082} Untitled_2::C18 381 1 1 {} hc 0.1268 {0.359199100715 0.534648695257 0.495594402142} Untitled_2::H10 382 1 6 {} cp -0.1268 {0.229517292292 0.541397902937 0.463042187981} Untitled_2::C19 383 1 6 {} cp -0.1268 {0.237599316935 0.370107812682 0.448170367421} Untitled_2::C20 384 1 1 {} hc 0.1268 {0.239958349109 0.303638710051 0.442268922734} Untitled_2::H11 385 1 6 {} cp -0.1268 {0.162297886568 0.411296390624 0.43665864985} Untitled_2::C21 386 1 1 {} hc 0.1268 {0.106663449516 0.376352582049 0.42481481642} Untitled_2::H12 387 1 6 {} cp 0.0 {0.158690593702 0.496653854644 0.441123908864} Untitled_2::C22 388 1 6 {} c 0.0 {0.0761149546513 0.542219969041 0.422939335011} Untitled_2::C23 389 1 6 {} cp 0.0 {0.0157527454779 0.484811647167 0.377304373413} Untitled_2::C24 390 1 1 {} hc 0.1268 {0.914860368914 0.464131830436 0.193054461956} Untitled_2::H13 391 1 6 {} cp -0.1268 {0.990206524603 0.50300207473 0.296552245263} Untitled_2::C25 392 1 1 {} hc 0.1268 {0.0140685396378 0.557401014299 0.265538259363} Untitled_2::H14 393 1 6 {} cp -0.1268 {0.933497881949 0.450685245583 0.255703793203} Untitled_2::C26 394 1 6 {} cp -0.1268 {0.985712730689 0.415657871889 0.416946488435} Untitled_2::C27 395 1 1 {} hc 0.1268 {0.00720656136387 0.400787107975 0.478718550965} Untitled_2::H15 396 1 6 {} cp -0.1268 {0.928441363446 0.364578850751 0.378044193263} Untitled_2::C28 397 1 1 {} hc 0.1268 {0.90426246714 0.31218917801 0.410838849964} Untitled_2::H16 398 1 6 {} cp 0.026499999999999999 {0.902046521829 0.381270891369 0.296409472442} Untitled_2::C29 399 1 8 {} oc -0.052999999999999999 {0.841423636069 0.321898575911 0.253095024374} Untitled_2::O6 400 1 6 {} cp 0.026499999999999999 {0.760860638394 0.361693493415 0.22283002551} Untitled_2::C30 401 1 1 {} hc 0.1268 {0.570963913196 0.419382773657 0.291200429617} Untitled_2::H17 402 1 6 {} cp -0.1268 {0.696641690882 0.378438194324 0.277889672732} Untitled_2::C31 403 1 1 {} hc 0.1268 {0.704400438549 0.366298757425 0.342835796255} Untitled_2::H18 404 1 6 {} cp -0.1268 {0.621412164075 0.410857855529 0.248985605644} Untitled_2::C32 405 1 6 {} cp -0.1268 {0.749607006011 0.378069649813 0.138873229265} Untitled_2::C33 406 1 1 {} hc 0.1268 {0.798662584673 0.364612941541 0.0956297886496} Untitled_2::H19 407 1 6 {} cp -0.1268 {0.674539519887 0.411478470199 0.11019057764} Untitled_2::C34 408 1 1 {} hc 0.1268 {0.666074797072 0.42159418859 0.0456120632177} Untitled_2::H20 409 1 6 {} cp 0.082699999999999996 {0.611227259971 0.430533704372 0.165472677555} Untitled_2::C35 410 1 6 {} c3 -0.159 {0.0364285351946 0.569108151928 0.503577810943} Untitled_2::C36 411 1 6 {} c3 -0.159 {0.0923087233318 0.618149480894 0.370072552548} Untitled_2::C37 412 1 1 {} hc 0.052999999999999999 {0.978774427057 0.600026698283 0.490448235946} Untitled_2::H22 413 1 1 {} hc 0.052999999999999999 {0.0773478620736 0.610879323535 0.535621166841} Untitled_2::H23 414 1 1 {} hc 0.052999999999999999 {0.0247183056466 0.51566570318 0.541440372249} Untitled_2::H24 415 1 1 {} hc 0.052999999999999999 {0.0343804740152 0.649246410605 0.357652503809} Untitled_2::H25 416 1 1 {} hc 0.052999999999999999 {0.120299701686 0.599588189094 0.312604382033} Untitled_2::H26 417 1 1 {} hc 0.052999999999999999 {0.133189125895 0.659500880614 0.402622382585} Untitled_2::H27 418 1 1 {} hc 0.1268 {0.40827451477 0.855396439042 0.177757188695} H_head 419 1 1 {} hn 0.2487 {0.900971910281 0.546732045738 0.149774510668} 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} {16.3225857562 16.3225857562 16.3225857562 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{16.3225857562 0 0} {0 16.3225857562 0} {0 0 16.3225857562}} {{0.0612648029507 0 0} {0 0.0612648029507 0} {0 0 0.0612648029507}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 3 1 0 0 3 2 0 1 7 3 0 1 2 0 0 1 4 0 0 1 5 4 0 0 6 4 0 1 7 6 0 1 8 0 0 0 9 2 0 0 10 9 0 0 10 8 0 0 11 7 0 0 12 6 0 0 13 11 0 0 13 12 0 0 14 9 0 0 15 8 0 0 16 12 0 0 17 11 0 0 18 13 0 0 22 19 0 0 22 20 0 1 27 22 0 1 21 20 0 0 20 18 0 1 23 18 0 1 24 23 0 0 25 23 0 1 26 25 0 0 27 25 0 1 28 27 0 0 29 28 0 0 33 30 0 0 33 31 0 1 38 33 0 1 32 31 0 0 31 29 0 1 34 29 0 1 35 34 0 0 36 34 0 1 37 36 0 0 38 36 0 1 39 38 0 0 40 39 0 0 44 41 0 0 44 42 0 1 49 44 0 1 43 42 0 0 42 40 0 1 45 40 0 1 46 45 0 0 47 45 0 1 48 47 0 0 49 47 0 1 50 49 0 0 51 50 0 0 55 52 0 0 55 53 0 1 60 55 0 1 54 53 0 0 53 51 0 1 56 51 0 1 57 56 0 0 58 56 0 1 59 58 0 0 60 58 0 1 61 39 0 0 62 39 0 0 63 61 0 0 64 61 0 0 65 61 0 0 66 62 0 0 67 62 0 0 68 62 0 0 72 70 0 0 72 71 0 1 76 72 0 1 71 69 0 1 73 69 0 1 74 73 0 0 75 73 0 1 76 75 0 1 77 69 0 0 78 71 0 0 79 78 0 0 79 77 0 0 80 76 0 0 81 75 0 0 82 80 0 0 82 81 0 0 83 78 0 0 84 77 0 0 85 81 0 0 86 80 0 0 87 82 0 0 91 88 0 0 91 89 0 1 96 91 0 1 90 89 0 0 89 87 0 1 92 87 0 1 93 92 0 0 94 92 0 1 95 94 0 0 96 94 0 1 97 96 0 0 98 97 0 0 102 99 0 0 102 100 0 1 107 102 0 1 101 100 0 0 100 98 0 1 103 98 0 1 104 103 0 0 105 103 0 1 106 105 0 0 107 105 0 1 108 107 0 0 109 108 0 0 113 110 0 0 113 111 0 1 118 113 0 1 112 111 0 0 111 109 0 1 114 109 0 1 115 114 0 0 116 114 0 1 117 116 0 0 118 116 0 1 119 118 0 0 120 119 0 0 124 121 0 0 124 122 0 1 129 124 0 1 123 122 0 0 122 120 0 1 125 120 0 1 126 125 0 0 127 125 0 1 128 127 0 0 129 127 0 1 130 108 0 0 131 108 0 0 132 130 0 0 133 130 0 0 134 130 0 0 135 131 0 0 136 131 0 0 137 131 0 0 129 10 0 0 138 60 0 0 139 79 0 0 143 141 0 0 143 142 0 1 147 143 0 1 142 140 0 1 144 140 0 1 145 144 0 0 146 144 0 1 147 146 0 1 148 140 0 0 149 142 0 0 150 149 0 0 150 148 0 0 151 147 0 0 152 146 0 0 153 151 0 0 153 152 0 0 154 149 0 0 155 148 0 0 156 152 0 0 157 151 0 0 158 153 0 0 162 159 0 0 162 160 0 1 167 162 0 1 161 160 0 0 160 158 0 1 163 158 0 1 164 163 0 0 165 163 0 1 166 165 0 0 167 165 0 1 168 167 0 0 169 168 0 0 173 170 0 0 173 171 0 1 178 173 0 1 172 171 0 0 171 169 0 1 174 169 0 1 175 174 0 0 176 174 0 1 177 176 0 0 178 176 0 1 179 178 0 0 180 179 0 0 184 181 0 0 184 182 0 1 189 184 0 1 183 182 0 0 182 180 0 1 185 180 0 1 186 185 0 0 187 185 0 1 188 187 0 0 189 187 0 1 190 189 0 0 191 190 0 0 195 192 0 0 195 193 0 1 200 195 0 1 194 193 0 0 193 191 0 1 196 191 0 1 197 196 0 0 198 196 0 1 199 198 0 0 200 198 0 1 201 179 0 0 202 179 0 0 203 201 0 0 204 201 0 0 205 201 0 0 206 202 0 0 207 202 0 0 208 202 0 0 212 210 0 0 212 211 0 1 216 212 0 1 211 209 0 1 213 209 0 1 214 213 0 0 215 213 0 1 216 215 0 1 217 209 0 0 218 211 0 0 219 218 0 0 219 217 0 0 220 216 0 0 221 215 0 0 222 220 0 0 222 221 0 0 223 218 0 0 224 217 0 0 225 221 0 0 226 220 0 0 227 222 0 0 231 228 0 0 231 229 0 1 236 231 0 1 230 229 0 0 229 227 0 1 232 227 0 1 233 232 0 0 234 232 0 1 235 234 0 0 236 234 0 1 237 236 0 0 238 237 0 0 242 239 0 0 242 240 0 1 247 242 0 1 241 240 0 0 240 238 0 1 243 238 0 1 244 243 0 0 245 243 0 1 246 245 0 0 247 245 0 1 248 247 0 0 249 248 0 0 253 250 0 0 253 251 0 1 258 253 0 1 252 251 0 0 251 249 0 1 254 249 0 1 255 254 0 0 256 254 0 1 257 256 0 0 258 256 0 1 259 258 0 0 260 259 0 0 264 261 0 0 264 262 0 1 269 264 0 1 263 262 0 0 262 260 0 1 265 260 0 1 266 265 0 0 267 265 0 1 268 267 0 0 269 267 0 1 270 248 0 0 271 248 0 0 272 270 0 0 273 270 0 0 274 270 0 0 275 271 0 0 276 271 0 0 277 271 0 0 269 150 0 0 278 200 0 0 279 219 0 0 283 281 0 0 283 282 0 1 287 283 0 1 282 280 0 1 284 280 0 1 285 284 0 0 286 284 0 1 287 286 0 1 288 280 0 0 289 282 0 0 290 289 0 0 290 288 0 0 291 287 0 0 292 286 0 0 293 291 0 0 293 292 0 0 294 289 0 0 295 288 0 0 296 292 0 0 297 291 0 0 298 293 0 0 302 299 0 0 302 300 0 1 307 302 0 1 301 300 0 0 300 298 0 1 303 298 0 1 304 303 0 0 305 303 0 1 306 305 0 0 307 305 0 1 308 307 0 0 309 308 0 0 313 310 0 0 313 311 0 1 318 313 0 1 312 311 0 0 311 309 0 1 314 309 0 1 315 314 0 0 316 314 0 1 317 316 0 0 318 316 0 1 319 318 0 0 320 319 0 0 324 321 0 0 324 322 0 1 329 324 0 1 323 322 0 0 322 320 0 1 325 320 0 1 326 325 0 0 327 325 0 1 328 327 0 0 329 327 0 1 330 329 0 0 331 330 0 0 335 332 0 0 335 333 0 1 340 335 0 1 334 333 0 0 333 331 0 1 336 331 0 1 337 336 0 0 338 336 0 1 339 338 0 0 340 338 0 1 341 319 0 0 342 319 0 0 343 341 0 0 344 341 0 0 345 341 0 0 346 342 0 0 347 342 0 0 348 342 0 0 352 350 0 0 352 351 0 1 356 352 0 1 351 349 0 1 353 349 0 1 354 353 0 0 355 353 0 1 356 355 0 1 357 349 0 0 358 351 0 0 359 358 0 0 359 357 0 0 360 356 0 0 361 355 0 0 362 360 0 0 362 361 0 0 363 358 0 0 364 357 0 0 365 361 0 0 366 360 0 0 367 362 0 0 371 368 0 0 371 369 0 1 376 371 0 1 370 369 0 0 369 367 0 1 372 367 0 1 373 372 0 0 374 372 0 1 375 374 0 0 376 374 0 1 377 376 0 0 378 377 0 0 382 379 0 0 382 380 0 1 387 382 0 1 381 380 0 0 380 378 0 1 383 378 0 1 384 383 0 0 385 383 0 1 386 385 0 0 387 385 0 1 388 387 0 0 389 388 0 0 393 390 0 0 393 391 0 1 398 393 0 1 392 391 0 0 391 389 0 1 394 389 0 1 395 394 0 0 396 394 0 1 397 396 0 0 398 396 0 1 399 398 0 0 400 399 0 0 404 401 0 0 404 402 0 1 409 404 0 1 403 402 0 0 402 400 0 1 405 400 0 1 406 405 0 0 407 405 0 1 408 407 0 0 409 407 0 1 410 388 0 0 411 388 0 0 412 410 0 0 413 410 0 0 414 410 0 0 415 411 0 0 416 411 0 0 417 411 0 0 409 290 0 0 418 340 0 0 419 359 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 3 1 {0 0 0} 0 1 3 2 {0 0 0} 0 2 7 3 {1 0 1} 0 3 2 0 {0 0 0} 0 4 4 0 {0 0 1} 0 5 5 4 {0 0 0} 0 6 6 4 {1 0 0} 0 7 7 6 {0 0 0} 0 8 8 0 {0 0 0} 0 9 9 2 {0 0 0} 0 10 10 9 {0 0 0} 0 11 10 8 {0 0 0} 0 12 11 7 {0 0 0} 0 13 12 6 {0 0 0} 0 14 13 11 {0 0 0} 0 15 13 12 {0 0 0} 0 16 14 9 {0 0 0} 0 17 15 8 {0 0 0} 0 18 16 12 {0 0 0} 0 19 17 11 {0 0 0} 0 20 18 13 {0 0 0} 0 21 22 19 {0 0 0} 0 22 22 20 {0 0 0} 0 23 27 22 {0 0 0} 0 24 21 20 {0 0 0} 0 25 20 18 {0 0 0} 0 26 23 18 {0 0 0} 0 27 24 23 {0 0 0} 0 28 25 23 {0 0 0} 0 29 26 25 {0 0 0} 0 30 27 25 {0 0 0} 0 31 28 27 {0 0 0} 0 32 29 28 {0 0 0} 0 33 33 30 {0 0 0} 0 34 33 31 {0 1 0} 0 35 38 33 {0 0 0} 0 36 32 31 {0 0 0} 0 37 31 29 {0 0 0} 0 38 34 29 {0 0 0} 0 39 35 34 {0 0 0} 0 40 36 34 {0 1 0} 0 41 37 36 {0 0 0} 0 42 38 36 {0 0 0} 0 43 39 38 {0 0 0} 0 44 40 39 {0 0 0} 0 45 44 41 {0 0 0} 0 46 44 42 {0 0 0} 0 47 49 44 {0 0 0} 0 48 43 42 {0 0 0} 0 49 42 40 {0 0 0} 0 50 45 40 {0 0 0} 0 51 46 45 {0 0 0} 0 52 47 45 {0 0 0} 0 53 48 47 {0 0 0} 0 54 49 47 {0 0 0} 0 55 50 49 {0 0 0} 0 56 51 50 {0 0 0} 0 57 55 52 {0 0 0} 0 58 55 53 {0 0 0} 0 59 60 55 {0 0 0} 0 60 54 53 {0 0 0} 0 61 53 51 {0 0 0} 0 62 56 51 {0 0 0} 0 63 57 56 {0 0 0} 0 64 58 56 {0 0 0} 0 65 59 58 {0 0 0} 0 66 60 58 {0 0 0} 0 67 61 39 {0 0 0} 0 68 62 39 {0 0 0} 0 69 63 61 {0 0 0} 0 70 64 61 {0 0 0} 0 71 65 61 {0 0 0} 0 72 66 62 {0 0 0} 0 73 67 62 {0 0 0} 0 74 68 62 {0 0 0} 0 75 72 70 {0 0 0} 0 76 72 71 {0 0 0} 0 77 76 72 {0 0 0} 0 78 71 69 {0 0 0} 0 79 73 69 {0 0 0} 0 80 74 73 {0 0 0} 0 81 75 73 {0 0 0} 0 82 76 75 {0 0 0} 0 83 77 69 {0 0 0} 0 84 78 71 {0 0 0} 0 85 79 78 {0 0 0} 0 86 79 77 {0 0 0} 0 87 80 76 {0 0 0} 0 88 81 75 {0 0 0} 0 89 82 80 {0 0 0} 0 90 82 81 {0 0 0} 0 91 83 78 {0 0 0} 0 92 84 77 {0 0 0} 0 93 85 81 {0 1 0} 0 94 86 80 {1 0 0} 0 95 87 82 {0 1 0} 0 96 91 88 {0 0 0} 0 97 91 89 {0 0 0} 0 98 96 91 {0 0 0} 0 99 90 89 {0 0 0} 0 100 89 87 {1 0 0} 0 101 92 87 {0 0 0} 0 102 93 92 {0 0 0} 0 103 94 92 {0 0 0} 0 104 95 94 {0 0 0} 0 105 96 94 {1 0 0} 0 106 97 96 {0 0 0} 0 107 98 97 {0 0 0} 0 108 102 99 {0 0 0} 0 109 102 100 {0 0 0} 0 110 107 102 {0 0 0} 0 111 101 100 {0 0 0} 0 112 100 98 {0 0 0} 0 113 103 98 {0 0 0} 0 114 104 103 {0 0 0} 0 115 105 103 {0 0 0} 0 116 106 105 {0 0 0} 0 117 107 105 {0 0 0} 0 118 108 107 {0 0 0} 0 119 109 108 {0 0 0} 0 120 113 110 {0 0 0} 0 121 113 111 {0 0 0} 0 122 118 113 {0 0 0} 0 123 112 111 {0 0 0} 0 124 111 109 {0 0 0} 0 125 114 109 {0 0 0} 0 126 115 114 {0 0 0} 0 127 116 114 {0 0 0} 0 128 117 116 {0 0 0} 0 129 118 116 {0 0 0} 0 130 119 118 {0 0 0} 0 131 120 119 {0 0 0} 0 132 124 121 {0 0 0} 0 133 124 122 {0 0 0} 0 134 129 124 {0 0 0} 0 135 123 122 {0 0 0} 0 136 122 120 {0 0 0} 0 137 125 120 {0 0 0} 0 138 126 125 {0 0 0} 0 139 127 125 {0 0 0} 0 140 128 127 {0 0 0} 0 141 129 127 {0 0 0} 0 142 130 108 {0 0 0} 0 143 131 108 {0 0 0} 0 144 132 130 {0 0 0} 0 145 133 130 {0 0 0} 0 146 134 130 {0 0 0} 0 147 135 131 {0 0 0} 0 148 136 131 {0 0 0} 0 149 137 131 {0 0 0} 0 150 129 10 {0 0 0} 0 151 138 60 {0 0 0} 0 152 139 79 {0 0 0} 0 153 143 141 {0 0 0} 0 154 143 142 {-1 0 0} 0 155 147 143 {0 0 0} 0 156 142 140 {0 0 0} 0 157 144 140 {0 0 0} 0 158 145 144 {0 0 0} 0 159 146 144 {0 0 0} 0 160 147 146 {-1 0 0} 0 161 148 140 {0 0 0} 0 162 149 142 {0 0 0} 0 163 150 149 {0 0 0} 0 164 150 148 {0 0 0} 0 165 151 147 {0 0 0} 0 166 152 146 {-1 0 0} 0 167 153 151 {0 0 0} 0 168 153 152 {0 0 0} 0 169 154 149 {-1 0 0} 0 170 155 148 {0 0 0} 0 171 156 152 {1 0 0} 0 172 157 151 {0 0 0} 0 173 158 153 {0 0 0} 0 174 162 159 {0 0 0} 0 175 162 160 {0 0 0} 0 176 167 162 {0 0 0} 0 177 161 160 {0 0 0} 0 178 160 158 {0 0 0} 0 179 163 158 {0 0 0} 0 180 164 163 {0 0 0} 0 181 165 163 {0 0 0} 0 182 166 165 {0 0 0} 0 183 167 165 {0 0 0} 0 184 168 167 {0 0 0} 0 185 169 168 {0 0 0} 0 186 173 170 {0 0 0} 0 187 173 171 {0 0 0} 0 188 178 173 {0 -1 0} 0 189 172 171 {0 0 0} 0 190 171 169 {0 0 0} 0 191 174 169 {0 -1 0} 0 192 175 174 {0 0 0} 0 193 176 174 {0 0 0} 0 194 177 176 {0 0 0} 0 195 178 176 {0 0 0} 0 196 179 178 {0 0 0} 0 197 180 179 {0 0 0} 0 198 184 181 {0 0 0} 0 199 184 182 {0 0 0} 0 200 189 184 {0 0 0} 0 201 183 182 {0 0 0} 0 202 182 180 {0 0 0} 0 203 185 180 {0 0 0} 0 204 186 185 {0 0 0} 0 205 187 185 {0 0 0} 0 206 188 187 {0 0 0} 0 207 189 187 {0 0 0} 0 208 190 189 {0 0 0} 0 209 191 190 {0 0 0} 0 210 195 192 {0 0 0} 0 211 195 193 {0 0 0} 0 212 200 195 {0 0 0} 0 213 194 193 {0 0 0} 0 214 193 191 {0 0 0} 0 215 196 191 {0 0 0} 0 216 197 196 {0 0 0} 0 217 198 196 {0 0 0} 0 218 199 198 {0 0 0} 0 219 200 198 {0 0 0} 0 220 201 179 {0 0 0} 0 221 202 179 {0 0 0} 0 222 203 201 {0 0 0} 0 223 204 201 {0 0 0} 0 224 205 201 {0 1 0} 0 225 206 202 {0 0 0} 0 226 207 202 {0 0 0} 0 227 208 202 {0 0 0} 0 228 212 210 {0 0 0} 0 229 212 211 {0 0 0} 0 230 216 212 {0 0 0} 0 231 211 209 {0 0 0} 0 232 213 209 {0 0 0} 0 233 214 213 {0 0 0} 0 234 215 213 {0 0 0} 0 235 216 215 {0 0 0} 0 236 217 209 {0 1 0} 0 237 218 211 {0 0 0} 0 238 219 218 {0 1 0} 0 239 219 217 {0 0 0} 0 240 220 216 {0 0 0} 0 241 221 215 {0 0 0} 0 242 222 220 {0 0 0} 0 243 222 221 {0 0 0} 0 244 223 218 {0 0 0} 0 245 224 217 {0 0 0} 0 246 225 221 {0 0 0} 0 247 226 220 {0 0 0} 0 248 227 222 {0 0 0} 0 249 231 228 {0 0 0} 0 250 231 229 {0 0 1} 0 251 236 231 {0 0 0} 0 252 230 229 {0 0 0} 0 253 229 227 {0 0 0} 0 254 232 227 {0 0 0} 0 255 233 232 {0 0 0} 0 256 234 232 {0 0 1} 0 257 235 234 {0 0 0} 0 258 236 234 {0 0 0} 0 259 237 236 {0 0 0} 0 260 238 237 {0 0 0} 0 261 242 239 {0 0 1} 0 262 242 240 {0 0 0} 0 263 247 242 {0 0 0} 0 264 241 240 {0 0 0} 0 265 240 238 {0 0 0} 0 266 243 238 {0 0 0} 0 267 244 243 {0 0 0} 0 268 245 243 {0 0 0} 0 269 246 245 {0 0 0} 0 270 247 245 {0 0 0} 0 271 248 247 {0 0 0} 0 272 249 248 {0 0 0} 0 273 253 250 {0 0 0} 0 274 253 251 {0 0 0} 0 275 258 253 {0 0 0} 0 276 252 251 {0 0 0} 0 277 251 249 {0 0 0} 0 278 254 249 {0 0 0} 0 279 255 254 {0 0 0} 0 280 256 254 {0 0 0} 0 281 257 256 {0 0 0} 0 282 258 256 {0 0 0} 0 283 259 258 {0 0 0} 0 284 260 259 {0 -1 0} 0 285 264 261 {0 0 0} 0 286 264 262 {0 0 0} 0 287 269 264 {0 0 0} 0 288 263 262 {0 0 0} 0 289 262 260 {0 0 0} 0 290 265 260 {0 0 0} 0 291 266 265 {0 1 0} 0 292 267 265 {0 0 0} 0 293 268 267 {0 0 0} 0 294 269 267 {0 0 0} 0 295 270 248 {0 0 0} 0 296 271 248 {0 0 0} 0 297 272 270 {0 0 0} 0 298 273 270 {0 0 -1} 0 299 274 270 {0 0 -1} 0 300 275 271 {0 0 0} 0 301 276 271 {0 0 0} 0 302 277 271 {0 0 0} 0 303 269 150 {0 0 0} 0 304 278 200 {0 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360 {0 0 0} 0 396 362 361 {0 0 0} 0 397 363 358 {0 0 0} 0 398 364 357 {0 0 1} 0 399 365 361 {0 0 0} 0 400 366 360 {0 0 0} 0 401 367 362 {0 0 0} 0 402 371 368 {0 0 0} 0 403 371 369 {0 0 0} 0 404 376 371 {0 0 0} 0 405 370 369 {0 0 0} 0 406 369 367 {0 0 0} 0 407 372 367 {0 0 0} 0 408 373 372 {0 0 0} 0 409 374 372 {0 0 0} 0 410 375 374 {0 0 0} 0 411 376 374 {0 0 0} 0 412 377 376 {0 0 0} 0 413 378 377 {0 0 0} 0 414 382 379 {0 0 0} 0 415 382 380 {0 0 0} 0 416 387 382 {0 0 0} 0 417 381 380 {0 0 0} 0 418 380 378 {0 0 0} 0 419 383 378 {0 0 0} 0 420 384 383 {0 0 0} 0 421 385 383 {0 0 0} 0 422 386 385 {0 0 0} 0 423 387 385 {0 0 0} 0 424 388 387 {0 0 0} 0 425 389 388 {0 0 0} 0 426 393 390 {0 0 0} 0 427 393 391 {0 0 0} 0 428 398 393 {0 0 0} 0 429 392 391 {-1 0 0} 0 430 391 389 {1 0 0} 0 431 394 389 {1 0 0} 0 432 395 394 {-1 0 0} 0 433 396 394 {0 0 0} 0 434 397 396 {0 0 0} 0 435 398 396 {0 0 0} 0 436 399 398 {0 0 0} 0 437 400 399 {0 0 0} 0 438 404 401 {0 0 0} 0 439 404 402 {0 0 0} 0 440 409 404 {0 0 0} 0 441 403 402 {0 0 0} 0 442 402 400 {0 0 0} 0 443 405 400 {0 0 0} 0 444 406 405 {0 0 0} 0 445 407 405 {0 0 0} 0 446 408 407 {0 0 0} 0 447 409 407 {0 0 0} 0 448 410 388 {0 0 0} 0 449 411 388 {0 0 0} 0 450 412 410 {1 0 0} 0 451 413 410 {0 0 0} 0 452 414 410 {0 0 0} 0 453 415 411 {0 0 0} 0 454 416 411 {0 0 0} 0 455 417 411 {0 0 0} 0 456 409 290 {0 0 0} 0 457 418 340 {0 0 0} 0 458 419 359 {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 ? {} {} {} {}}} } } }