job.id 955 job.name Optical_PMDABAPP_6_tddft job.description { } job.status finished job.submitted {2025-07-15 22:36:40} job.started {2025-07-15 22:36:41} job.finished {2025-07-16 02:17:56} 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 $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-stage-start-0f9236b0-18ce-4867-bcb0-c6ab71cd9d24 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-0f9236b0-18ce-4867-bcb0-c6ab71cd9d24 Options {-description {Replace this with a description of this flowchart!} -summary {A one-line summary of this flowchart!} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$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 {0.391 0.391 0.391} BandStructure/_description_ {} BandStructure/_name_ {} BandStructure/_protocol_id_ 0 BandStructure/_protocol_pid_ 0 BandStructure/_protocol_type_ BandStructure BandStructure/_version_ 2.1 BandStructure/explicitpath 0 BandStructure/labels {} BandStructure/maxpoints 40 BandStructure/module VASP BandStructure/npertask 40 BandStructure/npoints {} BandStructure/symmetrypoints {} BandStructure/vertices {} DDH-DSH_decay 1.26 DDH-DSH_longrange 0.1 DimerVASP 0 Efield_direction x-axis ElPhonmode 0 FFTcharges 0 GWRcalc {quasiparticle shifts} GWRmode 0 GW_ismear Gaussian GW_metals 0 GW_mporder 1 GW_sigma 0.2 GW_sigmaGauss 0.05 GWalgorithm {eigenvalues for G (GW0)} GWcalc {quasiparticle shifts} GWmode 0 Gshift 1 HF_Gshift 1 HF_amix 0.2 HF_bstr_kmesh {as for non-local exchange} HF_kInputmode {set spacing between k-points} HF_kPointMode 0 HF_kSpacing 0.5 HF_nk1_base 1 HF_nk2_base 1 HF_nk3_base 1 HF_nkodd 0 HF_nkx 4 HF_nky 4 HF_nkz 4 HF_timestep 0.4 HF_timestep_initial 0.4 MLFF_Task_MD {Create forcefield by on-the-fly learning} ML_Gwidth_angular {} ML_Gwidth_radial 0.5 ML_Rcut_angular 5.0 ML_Rcut_radial 8.0 ML_atomicEnergy 0 ML_atomicenergy {} ML_energyscaling {average energy of training data} ML_handleOverflow 1 ML_heatFlux 0 ML_lmax 3 ML_nMLFFstepsmin {} ML_nbasisfunct_angular 8 ML_nbasisfunct_radial 12 ML_nconfigstemp 5 ML_nrefconfigsmax {} ML_nstructuremax {} ML_output_frequency 1 ML_pair-correlation 1 ML_thresholdconfigfactor 0.6 ML_thresholdfactor {} ML_thresholdforceserror 0.002 ML_thresholdsparsification {} ML_thresholdupdate automatic ML_thresholdupdatefactor 1.0 ML_weight_energy 1.0 ML_weight_forces 1.0 ML_weight_radial 0.1 ML_weight_stress 1.0 MP2mode 0 NEBinVASP 0 TDHFmode 0 TimeEv_nbands_occ {} TimeEv_nbands_unocc {} TimeEvmode 0 TimeStep_definition {via complex shift} _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ VASP _version_ 2.4 acfdt-rpa_metals 0 addgrid 0 algo {Normal (blocked Davidson)} algoHF {Damped molecular dynamics} amix 0.2 apaco {} applyMLFF_ElPhon 0 applyMLFF_MT 0 applyMLFF_OPT 0 applyMLFF_SP 0 apply_localization immediately apply_solvation 0 backgroundCharge 0 bandstructure 0 cshift 0.1 cshiftGW {} cshiftTimeEv {} default_encut 400.000 delayeach 0 description {} displacement 0.015 displacement_number 1 dos 0 dos_Gshift 1 dos_ismear 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 Normal precision Normal precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 refit_MLFF {for fast running applications} response 0 response_ismear {Tetrahedron with Bloechl corrections} response_kmesh {as for DOS and optics} response_mporder 1 response_sigma 0.2 response_sigmaGauss 0.05 restart_MLFF {} restart_MLFF_prefix {} restart_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} rpar_calculation {single point energy (all systems)} rpar_convergence 0.02 rpar_mintrjfrequency 1 rpar_nomega 12 rpar_nsteps 100 rpar_sigma 0.1 rpar_tempmode {T = 0K (systems with band gap)} scissors {} sigma 0.2 sigmaGauss 0.05 sltmp2_estop {} sltmp2_nstorb {} smass {} smass_real {} solvation_energy 0 solvent_dielectric 78.4 spinaxis_x {} spinaxis_y {} spinaxis_z {} spininterpol Vosko-Wilk-Nusair spring -5 summary Optical_PMDABAPP_6_tddft tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.6233631252651266 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals None van_der_Waals_functional optB86b-vdW vibrations 0 voskown {} weights {} workfunction 0} SimulationOptions { _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ Simulation _version_ 2.0 a 1 alpha 1 andersen_prob 0.1 averagefrequency 40.0 b 1 beta 1 c 1 calculation {Time-dependent Hybrid / DFT} 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 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 {} C 0.0 {0.666806214001 0.623849943743 -0.00436307872107} Untitled_1::C1 1 1 1 {} H 0.0 {0.468383718562 0.550372354583 -0.0310565273056} Untitled_1::H1 2 1 6 {} C 0.0 {0.594725265668 0.59565915846 -0.0445807383833} Untitled_1::C2 3 1 6 {} C 0.0 {0.525792372168 0.569222934314 -0.000321814923451} Untitled_1::C3 4 1 6 {} C 0.0 {0.677269010065 0.620366924281 0.0811216344697} Untitled_1::C4 5 1 1 {} H 0.0 {0.73446633036 0.639925185201 0.111863865482} Untitled_1::H3 6 1 6 {} C 0.0 {0.609294371269 0.589599710584 0.12548658339} Untitled_1::C5 7 1 6 {} C 0.0 {0.535535134774 0.565945664161 0.0861690999047} Untitled_1::C6 8 1 6 {} C 0.0 {0.72320030322 0.657112462449 -0.0681676477998} Untitled_1::C7 9 1 6 {} C 0.0 {0.613556877674 0.594078338671 0.864903023581} Untitled_1::C8 10 1 7 {} N 0.0 {0.684972984227 0.646463015929 0.853859526977} Untitled_1::N1 11 1 6 {} C 0.0 {0.470430491974 0.542549994674 0.151562746092} Untitled_1::C9 12 1 6 {} C 0.0 {0.602362694689 0.574907440437 0.216166647998} Untitled_1::C10 13 1 7 {} N 0.0 {0.521606145567 0.546949809926 0.229898456505} Untitled_1::N2 14 1 8 {} O 0.0 {0.582966052389 0.549908227129 0.811690763792} Untitled_1::O1 15 1 8 {} O 0.0 {0.838049622231 0.463832624123 0.0660183015585} Untitled_1::O2 16 1 8 {} O 0.0 {0.656487020799 0.583590063722 0.269374956901} Untitled_1::O3 17 1 8 {} O 0.0 {0.311754601017 0.566539126484 0.0486317888508} Untitled_1::O4 18 1 6 {} C 0.0 {0.497958034158 0.498257610825 0.299769836316} Untitled_1::C11 19 1 1 {} H 0.0 {0.322264941828 0.43963056441 0.40289644814} Untitled_1::H4 20 1 6 {} C 0.0 {0.41630881185 0.50187009607 0.32889122452} Untitled_1::C12 21 1 1 {} H 0.0 {0.375138156235 0.550185312833 0.305327186099} Untitled_1::H5 22 1 6 {} C 0.0 {0.386427894678 0.440316088727 0.381823528808} Untitled_1::C13 23 1 6 {} C 0.0 {0.5511984354 0.435804893953 0.328579116943} Untitled_1::C14 24 1 1 {} H 0.0 {0.615093355074 0.434401830559 0.30665533606} Untitled_1::H7 25 1 6 {} C 0.0 {0.521247150541 0.374133794633 0.380926610535} Untitled_1::C15 26 1 1 {} H 0.0 {0.560718749886 0.322802599789 0.400879638} Untitled_1::H8 27 1 6 {} C 0.0 {0.43834725498 0.375573289714 0.405537097839} Untitled_1::C16 28 1 8 {} O 0.0 {0.404733966884 0.308539448131 0.448397744709} Untitled_1::O5 29 1 6 {} C 0.0 {0.396519565075 0.316250564657 0.534060192925} Untitled_1::C17 30 1 1 {} H 0.0 {0.506861313905 0.350461587429 0.708823960048} Untitled_1::H9 31 1 6 {} C 0.0 {0.464759221956 0.331312464525 0.584283364338} Untitled_1::C18 32 1 1 {} H 0.0 {0.526228044448 0.338574809764 0.557037373323} Untitled_1::H10 33 1 6 {} C 0.0 {0.452849029904 0.339172451758 0.669652168832} Untitled_1::C19 34 1 6 {} C 0.0 {0.318104451587 0.304494863453 0.568463884854} Untitled_1::C20 35 1 1 {} H 0.0 {0.266079794056 0.291123424726 0.527281870589} Untitled_1::H11 36 1 6 {} C 0.0 {0.307583046297 0.313581474312 0.653789806404} Untitled_1::C21 37 1 1 {} H 0.0 {0.245444158691 0.307389929653 0.6798532022} Untitled_1::H12 38 1 6 {} C 0.0 {0.37442386993 0.33388711188 0.706089665499} Untitled_1::C22 39 1 6 {} C 0.0 {0.361697671737 0.352863437063 0.799098520144} Untitled_1::C23 40 1 6 {} C 0.0 {0.284934811879 0.40865841674 0.803208995873} Untitled_1::C24 41 1 1 {} H 0.0 {0.0722034989825 0.399839656877 0.796704016659} Untitled_1::H13 42 1 6 {} C 0.0 {0.204571407685 0.375781241546 0.80671136978} Untitled_1::C25 43 1 1 {} H 0.0 {0.195434226184 0.309606016752 0.817334224635} Untitled_1::H14 44 1 6 {} C 0.0 {0.134804418076 0.425578296866 0.794738211941} Untitled_1::C26 45 1 6 {} C 0.0 {0.292929414618 0.494691493036 0.792500265821} Untitled_1::C27 46 1 1 {} H 0.0 {0.354191912049 0.523283573383 0.793288947376} Untitled_1::H15 47 1 6 {} C 0.0 {0.224271716524 0.545318352899 0.779817061359} Untitled_1::C28 48 1 1 {} H 0.0 {0.23164993689 0.611940978568 0.769971482058} Untitled_1::H16 49 1 6 {} C 0.0 {0.145374286371 0.509741301378 0.779283144462} Untitled_1::C29 50 1 8 {} O 0.0 {0.0747989567091 0.557823964742 0.766067139415} Untitled_1::O6 51 1 6 {} C 0.0 {0.0818230905576 0.609436802111 0.696688808918} Untitled_1::C30 52 1 1 {} H 0.0 {0.0683079139001 0.601154077028 0.487466883337} Untitled_1::H17 53 1 6 {} C 0.0 {0.0658368216806 0.576732181823 0.618617395285} Untitled_1::C31 54 1 1 {} H 0.0 {0.0474266083313 0.511999848617 0.612505309228} Untitled_1::H18 55 1 6 {} C 0.0 {0.0749438639429 0.627626277694 0.549341268053} Untitled_1::C32 56 1 6 {} C 0.0 {0.100117509544 0.693093753686 0.707406312259} Untitled_1::C33 57 1 1 {} H 0.0 {0.10936391624 0.71688896472 0.770003206249} Untitled_1::H19 58 1 6 {} C 0.0 {0.10177139032 0.744804889571 0.638288594908} Untitled_1::C34 59 1 1 {} H 0.0 {0.108961161371 0.811381859824 0.646406681137} Untitled_1::H20 60 1 6 {} C 0.0 {0.0925346080456 0.711634852244 0.558869878891} Untitled_1::C35 61 1 6 {} C 0.0 {0.350879554757 0.271577846737 0.848053048203} Untitled_1::C36 62 1 6 {} C 0.0 {0.436794118594 0.398436616561 0.835964840654} Untitled_1::C37 63 1 1 {} H 0.0 {0.342171314872 0.284217636861 0.914727585863} Untitled_1::H22 64 1 1 {} H 0.0 {0.406294700687 0.232290221024 0.840835050733} Untitled_1::H23 65 1 1 {} H 0.0 {0.29766820952 0.23569466872 0.825914880497} Untitled_1::H24 66 1 1 {} H 0.0 {0.419470157442 0.423729502734 0.896970431619} Untitled_1::H25 67 1 1 {} H 0.0 {0.459321678065 0.450225402009 0.797952353112} Untitled_1::H26 68 1 1 {} H 0.0 {0.488990619269 0.355497530544 0.844923331787} Untitled_1::H27 69 1 6 {} C 0.0 {0.256172452814 0.686818065683 0.325473016408} Untitled_2::C1 70 1 1 {} H 0.0 {0.424609375197 0.740904748148 0.444534300411} Untitled_2::H1 71 1 6 {} C 0.0 {0.31422674789 0.684834209336 0.389983623198} Untitled_2::C2 72 1 6 {} C 0.0 {0.379308923757 0.742204679558 0.394511475029} Untitled_2::C3 73 1 6 {} C 0.0 {0.256961280856 0.745656452133 0.262167145929} Untitled_2::C4 74 1 1 {} H 0.0 {0.211557112665 0.746562855479 0.211920039352} Untitled_2::H3 75 1 6 {} C 0.0 {0.322295054505 0.801926881766 0.267028758768} Untitled_2::C5 76 1 6 {} C 0.0 {0.382008797234 0.800144583924 0.329994405522} Untitled_2::C6 77 1 6 {} C 0.0 {0.198535177875 0.615955879639 0.334923259672} Untitled_2::C7 78 1 6 {} C 0.0 {0.294300613876 0.61147252545 0.443915296617} Untitled_2::C8 79 1 7 {} N 0.0 {0.227106511174 0.569185621371 0.403727998836} Untitled_2::N1 80 1 6 {} C 0.0 {0.443687908868 0.867268667469 0.312696757902} Untitled_2::C9 81 1 6 {} C 0.0 {0.341956649161 0.87076550398 0.209709107219} Untitled_2::C10 82 1 7 {} N 0.0 {0.417988207088 0.906969364661 0.237755694776} Untitled_2::N2 83 1 8 {} O 0.0 {0.327217949909 0.589386113948 0.508353868996} Untitled_2::O1 84 1 8 {} O 0.0 {0.137947969532 0.600909354014 0.291674342899} Untitled_2::O2 85 1 8 {} O 0.0 {0.300996957176 0.89368520115 0.150513493766} Untitled_2::O3 86 1 8 {} O 0.0 {0.504527226345 0.885126175086 0.354392664488} Untitled_2::O4 87 1 6 {} C 0.0 {0.462514464779 0.967304994758 0.189780625527} Untitled_2::C11 88 1 1 {} H 0.0 {0.659702122584 0.0317264826685 0.143937198471} Untitled_2::H4 89 1 6 {} C 0.0 {0.549582540455 0.973039470098 0.193636678412} Untitled_2::C12 90 1 1 {} H 0.0 {0.58444943264 0.9347335972 0.237134763377} Untitled_2::H5 91 1 6 {} C 0.0 {0.592330517781 0.025816653199 0.139663777113} Untitled_2::C13 92 1 6 {} C 0.0 {0.419655805364 0.0175357805485 0.132404894757} Untitled_2::C14 93 1 1 {} H 0.0 {0.352302236107 0.0154190199309 0.129501471505} Untitled_2::H7 94 1 6 {} C 0.0 {0.462701468412 0.0688659116206 0.0777210523704} Untitled_2::C15 95 1 1 {} H 0.0 {0.428525307159 0.107774205995 0.0337949572725} Untitled_2::H8 96 1 6 {} C 0.0 {0.549395888495 0.0731375096879 0.0806690943527} Untitled_2::C16 97 1 8 {} O 0.0 {0.592645944912 0.129955461126 0.032772978629} Untitled_2::O5 98 1 6 {} C 0.0 {0.585462817438 0.128644884247 0.946323757101} Untitled_2::C17 99 1 1 {} H 0.0 {0.576477159469 0.264677891758 0.786454606085} Untitled_2::H9 100 1 6 {} C 0.0 {0.576293436802 0.203381348507 0.903980180226} Untitled_2::C18 101 1 1 {} H 0.0 {0.568337236381 0.260392207806 0.939296163644} Untitled_2::H10 102 1 6 {} C 0.0 {0.580126829548 0.204600718748 0.817379789935} Untitled_2::C19 103 1 6 {} C 0.0 {0.5969693893 0.0558638700621 0.901301891672} Untitled_2::C20 104 1 1 {} H 0.0 {0.607647566276 -0.00162903240183 -0.0648784574867} Untitled_2::H11 105 1 6 {} C 0.0 {0.599722486815 0.0579416508188 0.814550215311} Untitled_2::C21 106 1 1 {} H 0.0 {0.611512252676 0.000549068448726 0.780356415794} Untitled_2::H12 107 1 6 {} C 0.0 {0.59233099334 0.132435959301 0.769992890736} Untitled_2::C22 108 1 6 {} C 0.0 {0.591516230297 0.135318002173 0.673609641425} Untitled_2::C23 109 1 6 {} C 0.0 {0.636386318346 0.0598632950427 0.636172930846} Untitled_2::C24 110 1 1 {} H 0.0 {0.600478942684 0.853594500958 0.599703317341} Untitled_2::H13 111 1 6 {} C 0.0 {0.59403334173 -0.0154759344441 0.626471604448} Untitled_2::C25 112 1 1 {} H 0.0 {0.527849090756 -0.0188538069425 0.638890769883} Untitled_2::H14 113 1 6 {} C 0.0 {0.634481913849 0.912155795179 0.60310472337} Untitled_2::C26 114 1 6 {} C 0.0 {0.720299179096 0.0612231280158 0.612314015534} Untitled_2::C27 115 1 1 {} H 0.0 {0.755467882574 0.119028130047 0.613298100391} Untitled_2::H15 116 1 6 {} C 0.0 {0.762569041122 -0.011023037042 0.588802402877} Untitled_2::C28 117 1 1 {} H 0.0 {0.828559162462 -0.009428732944 0.573069396279} Untitled_2::H16 118 1 6 {} C 0.0 {0.719598487372 0.914106973793 0.587862985944} Untitled_2::C29 119 1 8 {} O 0.0 {0.761275092531 0.838752543489 0.573445009732} Untitled_2::O6 120 1 6 {} C 0.0 {0.747661017605 0.786529814481 0.640984462888} Untitled_2::C30 121 1 1 {} H 0.0 {0.642269215206 0.610346911288 0.693808927992} Untitled_2::H17 122 1 6 {} C 0.0 {0.701387154191 0.714043236047 0.631940843202} Untitled_2::C31 123 1 1 {} H 0.0 {0.678997669459 0.697359616892 0.570372122062} Untitled_2::H18 124 1 6 {} C 0.0 {0.681451714529 0.665072884539 0.700841309642} Untitled_2::C32 125 1 6 {} C 0.0 {0.777188650734 0.809120016867 0.718968669588} Untitled_2::C33 126 1 1 {} H 0.0 {0.813609847411 0.865771180961 0.727050549757} Untitled_2::H19 127 1 6 {} C 0.0 {0.759754222869 0.759737462942 0.787186040666} Untitled_2::C34 128 1 1 {} H 0.0 {0.785378347264 0.778365415961 0.84639576482} Untitled_2::H20 129 1 6 {} C 0.0 {0.709917367912 0.688377194034 0.779795518513} Untitled_2::C35 130 1 6 {} C 0.0 {0.498280146038 0.134406756582 0.650539564777} Untitled_2::C36 131 1 6 {} C 0.0 {0.631039641517 0.215315323311 0.63898542192} Untitled_2::C37 132 1 1 {} H 0.0 {0.489443132638 0.135699697424 0.582962081998} Untitled_2::H22 133 1 1 {} H 0.0 {0.467168536992 0.188147796517 0.678330071852} Untitled_2::H23 134 1 1 {} H 0.0 {0.467345234739 0.0790255463424 0.675298355511} Untitled_2::H24 135 1 1 {} H 0.0 {0.627745975972 0.214081291094 0.570700857972} Untitled_2::H25 136 1 1 {} H 0.0 {0.696304612374 0.222352981108 0.656786256911} Untitled_2::H26 137 1 1 {} H 0.0 {0.598715892503 0.271068144553 0.660377436565} Untitled_2::H27 138 1 6 {} C 0.0 {0.49986344625 0.860857362289 0.959350764498} Untitled_3::C1 139 1 1 {} H 0.0 {0.663733536705 -0.132412874292 0.823049125454} Untitled_3::H1 140 1 6 {} C 0.0 {0.543806825111 0.865082165642 0.884693789854} Untitled_3::C2 141 1 6 {} C 0.0 {0.629548389541 0.858363964191 0.880643699491} Untitled_3::C3 142 1 6 {} C 0.0 {0.537686361973 0.840300244543 0.0344140870024} Untitled_3::C4 143 1 1 {} H 0.0 {0.503006300512 0.834915424468 0.0922466080423} Untitled_3::H3 144 1 6 {} C 0.0 {0.6240850639 0.835488705855 0.031224469465} Untitled_3::C5 145 1 6 {} C 0.0 {0.668314816757 0.848224457006 -0.0427494630702} Untitled_3::C6 146 1 6 {} C 0.0 {0.416351924501 0.896803233296 0.944528764008} Untitled_3::C7 147 1 6 {} C 0.0 {0.486378397184 -0.105840023918 0.819038981557} Untitled_3::C8 148 1 7 {} N 0.0 {0.415802561131 -0.0742956361385 0.861169621307} Untitled_3::N1 149 1 6 {} C 0.0 {0.757584893139 0.857270488256 -0.0215014850747} Untitled_3::C9 150 1 6 {} C 0.0 {0.685469098197 0.827595217255 0.100571000186} Untitled_3::C10 151 1 7 {} N 0.0 {0.763762901965 0.842174217284 0.0642962492419} Untitled_3::N2 152 1 8 {} O 0.0 {0.495572491629 -0.110133546394 0.743807729932} Untitled_3::O1 153 1 8 {} O 0.0 {0.359128751946 0.902662906044 -0.00606305809302} Untitled_3::O2 154 1 8 {} O 0.0 {0.672276807506 0.812061149163 0.173878408183} Untitled_3::O3 155 1 8 {} O 0.0 {0.815444235256 0.877407152449 -0.0665684773929} Untitled_3::O4 156 1 6 {} C 0.0 {0.844014166484 0.837988623239 0.101774227767} Untitled_3::C11 157 1 1 {} H 0.0 {0.0237965067056 0.728861061012 0.0773846338869} Untitled_3::H4 158 1 6 {} C 0.0 {0.8981741805 0.776255866412 0.0734846515116} Untitled_3::C12 159 1 1 {} H 0.0 {0.875759019673 0.73054740001 0.0291594711313} Untitled_3::H5 160 1 6 {} C 0.0 {0.979899290198 0.775190218634 0.100173642897} Untitled_3::C13 161 1 6 {} C 0.0 {0.870659617268 0.898480768371 0.157575616119} Untitled_3::C14 162 1 1 {} H 0.0 {0.827823246786 0.946182343684 0.179629970685} Untitled_3::H7 163 1 6 {} C 0.0 {0.952234590138 0.896782806003 0.185856145467} Untitled_3::C15 164 1 1 {} H 0.0 {-0.0263169928481 0.942325245007 0.231035363593} Untitled_3::H8 165 1 6 {} C 0.0 {0.0065726985372 0.83587120763 0.155858492865} Untitled_3::C16 166 1 8 {} O 0.0 {0.0892817285603 0.834230252361 0.176549399681} Untitled_3::O5 167 1 6 {} C 0.0 {0.109695473461 0.871109124513 0.25163409251} Untitled_3::C17 168 1 1 {} H 0.0 {0.223637526905 0.0304285732105 0.327841009703} Untitled_3::H9 169 1 6 {} C 0.0 {0.160042283005 0.941300059514 0.251714196225} Untitled_3::C18 170 1 1 {} H 0.0 {0.179761688613 0.967193957311 0.192414343031} Untitled_3::H10 171 1 6 {} C 0.0 {0.184485573751 0.97511476319 0.327411046363} Untitled_3::C19 172 1 6 {} C 0.0 {0.0812563272654 0.835963128291 0.325048857225} Untitled_3::C20 173 1 1 {} H 0.0 {0.0404621595584 0.781855309539 0.323365552842} Untitled_3::H11 174 1 6 {} C 0.0 {0.104020359564 0.872703078567 0.399826572644} Untitled_3::C21 175 1 1 {} H 0.0 {0.0780644430444 0.848650570254 0.457190843519} Untitled_3::H12 176 1 6 {} C 0.0 {0.156813276754 0.941334796671 0.402864867666} Untitled_3::C22 177 1 6 {} C 0.0 {0.181248213919 0.981998772074 0.484561520146} Untitled_3::C23 178 1 6 {} C 0.0 {0.136359618332 0.0656628828824 0.492591695467} Untitled_3::C24 179 1 1 {} H 0.0 {-0.038434328275 0.170354463859 0.428276040578} Untitled_3::H13 180 1 6 {} C 0.0 {0.0583191898125 0.0800835068575 0.456037838831} Untitled_3::C25 181 1 1 {} H 0.0 {0.0284389724596 0.0309079818202 0.420099313919} Untitled_3::H14 182 1 6 {} C 0.0 {0.0195887115584 0.157655187897 0.461080797644} Untitled_3::C26 183 1 6 {} C 0.0 {0.170095249808 0.128763116181 0.541313534212} Untitled_3::C27 184 1 1 {} H 0.0 {0.22958850633 0.120938802069 0.572075788366} Untitled_3::H15 185 1 6 {} C 0.0 {0.131247168123 0.205042584222 0.549200595945} Untitled_3::C28 186 1 1 {} H 0.0 {0.158888929795 0.253523881667 0.587184691038} Untitled_3::H16 187 1 6 {} C 0.0 {0.059007187941 0.221053545668 0.504852346753} Untitled_3::C29 188 1 8 {} O 0.0 {0.0282423564739 0.30243364533 0.502232268833} Untitled_3::O6 189 1 6 {} C 0.0 {0.0881872734081 0.360706641067 0.479040184755} Untitled_3::C30 190 1 1 {} H 0.0 {0.163983956689 0.452509394946 0.304901903747} Untitled_3::H17 191 1 6 {} C 0.0 {0.104864166986 0.373569115098 0.394820665358} Untitled_3::C31 192 1 1 {} H 0.0 {0.0766778527194 0.332914354443 0.348574135542} Untitled_3::H18 193 1 6 {} C 0.0 {0.154431783608 0.439964653222 0.370605432567} Untitled_3::C32 194 1 6 {} C 0.0 {0.129743087101 0.407843163183 0.538528082979} Untitled_3::C33 195 1 1 {} H 0.0 {0.120564095178 0.394485605422 0.604342952347} Untitled_3::H19 196 1 6 {} C 0.0 {0.180540884641 0.474053545114 0.514679300098} Untitled_3::C34 197 1 1 {} H 0.0 {0.211351412905 0.511744118724 0.561460523448} Untitled_3::H20 198 1 6 {} C 0.0 {0.188431754889 0.493806629808 0.4304041318} Untitled_3::C35 199 1 6 {} C 0.0 {0.155755968391 0.930020079217 0.560339270454} Untitled_3::C36 200 1 6 {} C 0.0 {0.277137819185 0.987588992062 0.485074901262} Untitled_3::C37 201 1 1 {} H 0.0 {0.174251747505 0.963317636426 0.6170841095} Untitled_3::H22 202 1 1 {} H 0.0 {0.186990536098 0.8691898103 0.559065227734} Untitled_3::H23 203 1 1 {} H 0.0 {0.0879721950824 0.921524733233 0.563567456989} Untitled_3::H24 204 1 1 {} H 0.0 {0.30176522001 0.0182409622955 0.54064466956} Untitled_3::H25 205 1 1 {} H 0.0 {0.30132662355 0.0210059844805 0.430969772219} Untitled_3::H26 206 1 1 {} H 0.0 {0.303264768114 0.924373908689 0.484310301227} Untitled_3::H27 207 1 6 {} C 0.0 {0.500818523774 0.177470718629 0.280807504394} Untitled_4::C1 208 1 1 {} H 0.0 {0.362349929128 0.13894825635 0.439419499153} Untitled_4::H1 209 1 6 {} C 0.0 {0.468714940716 0.149584386452 0.356647923024} Untitled_4::C2 210 1 6 {} C 0.0 {0.385514836694 0.156690352375 0.378428500148} Untitled_4::C3 211 1 6 {} C 0.0 {0.449469162867 0.205696813838 0.217127415047} Untitled_4::C4 212 1 1 {} H 0.0 {0.473133884772 0.223626079374 0.156407948874} Untitled_4::H3 213 1 6 {} C 0.0 {0.364877998258 0.205436086245 0.236295812111} Untitled_4::C5 214 1 6 {} C 0.0 {0.334511919919 0.186228123841 0.315332751847} Untitled_4::C6 215 1 6 {} C 0.0 {0.592406468481 0.162889600859 0.281761683338} Untitled_4::C7 216 1 6 {} C 0.0 {0.535875777929 0.108022383223 0.40332806445} Untitled_4::C8 217 1 7 {} N 0.0 {0.609077372199 0.117677926723 0.355611578759} Untitled_4::N1 218 1 6 {} C 0.0 {0.243438597831 0.198639998187 0.314441802754} Untitled_4::C9 219 1 6 {} C 0.0 {0.292536972449 0.215547113068 0.179951842784} Untitled_4::C10 220 1 7 {} N 0.0 {0.220701818414 0.215339271856 0.230462850656} Untitled_4::N2 221 1 8 {} O 0.0 {0.529360119772 0.0693467912186 0.468286052714} Untitled_4::O1 222 1 8 {} O 0.0 {0.644534868694 0.184290135403 0.230950183667} Untitled_4::O2 223 1 8 {} O 0.0 {0.29572192876 0.217740415305 0.103965292497} Untitled_4::O3 224 1 8 {} O 0.0 {0.194740831421 0.196117001524 0.372193182773} Untitled_4::O4 225 1 6 {} C 0.0 {0.133814713663 0.21807240569 0.209089003472} Untitled_4::C11 226 1 1 {} H 0.0 {0.964905976689 0.0898755417576 0.208769603153} Untitled_4::H4 227 1 6 {} C 0.0 {0.0868704349194 0.14546589377 0.21715050968} Untitled_4::C12 228 1 1 {} H 0.0 {0.117181767386 0.0873106373974 0.233397910866} Untitled_4::H5 229 1 6 {} C 0.0 {0.00137441094352 0.146797145499 0.204495331807} Untitled_4::C13 230 1 6 {} C 0.0 {0.0936720410352 0.292576639779 0.189834576251} Untitled_4::C14 231 1 1 {} H 0.0 {0.129549664007 0.349613261349 0.183589817821} Untitled_4::H7 232 1 6 {} C 0.0 {0.00751341670745 0.294566914306 0.178195131709} Untitled_4::C15 233 1 1 {} H 0.0 {-0.0233805672018 0.353007716692 0.16304669638} Untitled_4::H8 234 1 6 {} C 0.0 {0.961427882505 0.221199785606 0.184815361863} Untitled_4::C16 235 1 8 {} O 0.0 {0.875180751696 0.220301746187 0.172658207866} Untitled_4::O5 236 1 6 {} C 0.0 {0.854173662527 0.199667278502 0.090166421558} Untitled_4::C17 237 1 1 {} H 0.0 {0.793424185328 0.0380910350392 0.969979839694} Untitled_4::H9 238 1 6 {} C 0.0 {0.821571410976 0.122391260606 0.069270645101} Untitled_4::C18 239 1 1 {} H 0.0 {0.806131096218 0.0782471639861 0.118299535852} Untitled_4::H10 240 1 6 {} C 0.0 {0.813791216291 0.100890600605 0.985090925239} Untitled_4::C19 241 1 6 {} C 0.0 {0.868238701734 0.258039598905 0.0282112362514} Untitled_4::C20 242 1 1 {} H 0.0 {0.890798077048 0.319112672634 0.0461861474133} Untitled_4::H11 243 1 6 {} C 0.0 {0.859463255093 0.235961468822 0.945391258348} Untitled_4::C21 244 1 1 {} H 0.0 {0.874509643814 0.281312884093 0.897343304558} Untitled_4::H12 245 1 6 {} C 0.0 {0.837796935582 0.155483241427 0.921175187546} Untitled_4::C22 246 1 6 {} C 0.0 {0.84730624565 0.131332388013 0.828633104505} Untitled_4::C23 247 1 6 {} C 0.0 {0.938769177605 0.138436259427 0.80043918863} Untitled_4::C24 248 1 1 {} H 0.0 {0.0841941482236 0.281038751207 0.737060891577} Untitled_4::H13 249 1 6 {} C 0.0 {-0.0251491404497 0.214694436029 0.777848735303} Untitled_4::C25 250 1 1 {} H 0.0 {-0.0621813690239 0.271434600549 0.777453580392} Untitled_4::H14 251 1 6 {} C 0.0 {0.057952804273 0.221186294444 0.754353751665} Untitled_4::C26 252 1 6 {} C 0.0 {-0.0111764975686 0.0678385928628 0.792401848759} Untitled_4::C27 253 1 1 {} H 0.0 {0.964551864437 0.00626312668898 0.805933282544} Untitled_4::H15 254 1 6 {} C 0.0 {0.071734533388 0.0730116480933 0.768422251096} Untitled_4::C28 255 1 1 {} H 0.0 {0.108475523399 0.0165620269387 0.763426293097} Untitled_4::H16 256 1 6 {} C 0.0 {0.1072452173 0.150011533748 0.752715032984} Untitled_4::C29 257 1 8 {} O 0.0 {0.190861444617 0.157474425277 0.731378112087} Untitled_4::O6 258 1 6 {} C 0.0 {0.244093114692 0.0979988066969 0.763723951064} Untitled_4::C30 259 1 1 {} H 0.0 {0.318873785576 0.0279300622629 0.947552307516} Untitled_4::H17 260 1 6 {} C 0.0 {0.25300822511 0.0883728180302 0.849375349644} Untitled_4::C31 261 1 1 {} H 0.0 {0.21557254215 0.125612852189 0.89155992022} Untitled_4::H18 262 1 6 {} C 0.0 {0.31054683334 0.0326183948679 0.880926379984} Untitled_4::C32 263 1 6 {} C 0.0 {0.293606778831 0.051370956334 0.710485618268} Untitled_4::C33 264 1 1 {} H 0.0 {0.289294834628 0.0609071849197 0.643986647882} Untitled_4::H19 265 1 6 {} C 0.0 {0.348692548309 -0.00765284773368 0.741334300004} Untitled_4::C34 266 1 1 {} H 0.0 {0.385444006839 0.955290419731 0.698644257316} Untitled_4::H20 267 1 6 {} C 0.0 {0.357311453938 -0.0177856974778 0.82727608566} Untitled_4::C35 268 1 6 {} C 0.0 {0.816065250168 0.0424672164805 0.814267271503} Untitled_4::C36 269 1 6 {} C 0.0 {0.795934218914 0.191317053979 0.775371832376} Untitled_4::C37 270 1 1 {} H 0.0 {0.822726077523 0.025365812033 0.748604724311} Untitled_4::H22 271 1 1 {} H 0.0 {0.750137096976 0.0377351927996 0.830426815576} Untitled_4::H23 272 1 1 {} H 0.0 {0.849467904809 -0.0034748084052 0.851901548989} Untitled_4::H24 273 1 1 {} H 0.0 {0.807587151241 0.178287726988 0.709414439914} Untitled_4::H25 274 1 1 {} H 0.0 {0.811231637949 0.256784316909 0.786241572016} Untitled_4::H26 275 1 1 {} H 0.0 {0.729729404531 0.183894325474 0.788687241282} Untitled_4::H27 276 1 6 {} C 0.0 {0.246778951002 0.787168791075 0.89504890399} Untitled_5::C1 277 1 1 {} H 0.0 {0.204705392481 0.860775434935 0.698573251361} Untitled_5::H1 278 1 6 {} C 0.0 {0.20591204033 0.82569034336 0.828914495007} Untitled_5::C2 279 1 6 {} C 0.0 {0.235130959671 0.825756199306 0.747525948225} Untitled_5::C3 280 1 6 {} C 0.0 {0.320672001033 0.744045769061 0.882749537435} Untitled_5::C4 281 1 1 {} H 0.0 {0.355623776566 0.715606723036 0.933411295358} Untitled_5::H3 282 1 6 {} C 0.0 {0.349121967213 0.743229431334 0.800813554205} Untitled_5::C5 283 1 6 {} C 0.0 {0.307393386052 0.780599636951 0.734311618481} Untitled_5::C6 284 1 6 {} C 0.0 {0.204111237862 -0.187860258528 0.973977425443} Untitled_5::C7 285 1 6 {} C 0.0 {0.133379653951 0.870250445 0.862521137547} Untitled_5::C8 286 1 7 {} N 0.0 {0.142044462625 -0.129967272154 0.950532261269} Untitled_5::N1 287 1 6 {} C 0.0 {0.353135370025 0.76151795114 0.655505880152} Untitled_5::C9 288 1 6 {} C 0.0 {0.428451581387 0.711706227311 0.767989713121} Untitled_5::C10 289 1 7 {} N 0.0 {0.423410566798 0.714721588393 0.679758434125} Untitled_5::N2 290 1 8 {} O 0.0 {0.0769857341533 0.901960553128 0.822927863598} Untitled_5::O1 291 1 8 {} O 0.0 {0.21794697021 -0.21286195525 0.044127119617} Untitled_5::O2 292 1 8 {} O 0.0 {0.489296327422 0.691510556744 0.808699879602} Untitled_5::O3 293 1 8 {} O 0.0 {0.333818813599 0.780137997591 0.584438771337} Untitled_5::O4 294 1 6 {} C 0.0 {0.469749951855 0.655679668268 0.632257346476} Untitled_5::C11 295 1 1 {} H 0.0 {0.532063815832 0.45763572458 0.666740592351} Untitled_5::H4 296 1 6 {} C 0.0 {0.473538355224 0.576925106733 0.668077196679} Untitled_5::C12 297 1 1 {} H 0.0 {0.440514901586 0.564524842039 0.725566578511} Untitled_5::H5 298 1 6 {} C 0.0 {0.522962720237 0.515790388497 0.634433788168} Untitled_5::C13 299 1 6 {} C 0.0 {0.512628819282 0.670558278929 0.558120923127} Untitled_5::C14 300 1 1 {} H 0.0 {0.513372262166 0.732596368297 0.53076196476} Untitled_5::H7 301 1 6 {} C 0.0 {0.557955216621 0.606423557929 0.520062804502} Untitled_5::C15 302 1 1 {} H 0.0 {0.590492648344 0.618096500314 0.461692690767} Untitled_5::H8 303 1 6 {} C 0.0 {0.564726994949 0.529140079701 0.560218847455} Untitled_5::C16 304 1 8 {} O 0.0 {0.608376571726 0.460476904977 0.532006611028} Untitled_5::O5 305 1 6 {} C 0.0 {0.68536874862 0.472862756107 0.495693612602} Untitled_5::C17 306 1 1 {} H 0.0 {0.796284699127 0.404948364307 0.330791405601} Untitled_5::H9 307 1 6 {} C 0.0 {0.711837768157 0.419963921362 0.432420441201} Untitled_5::C18 308 1 1 {} H 0.0 {0.677774722854 0.363306336261 0.418702181121} Untitled_5::H10 309 1 6 {} C 0.0 {0.779309049995 0.443817292957 0.383722517422} Untitled_5::C19 310 1 6 {} C 0.0 {0.736310429549 0.537339113932 0.521873398952} Untitled_5::C20 311 1 1 {} H 0.0 {0.721626640495 0.572251751153 0.577787541542} Untitled_5::H11 312 1 6 {} C 0.0 {0.803513249607 0.560013818023 0.473224400383} Untitled_5::C21 313 1 1 {} H 0.0 {0.839422350978 0.613794425462 0.492930066106} Untitled_5::H12 314 1 6 {} C 0.0 {0.821328809386 0.518448820616 0.398839244436} Untitled_5::C22 315 1 6 {} C 0.0 {0.885610149781 0.553238204852 0.337992883314} Untitled_5::C23 316 1 6 {} C 0.0 {0.885253661929 0.648021833277 0.347447893667} Untitled_5::C24 317 1 1 {} H 0.0 {0.953719358389 0.798603304929 0.48202559212} Untitled_5::H13 318 1 6 {} C 0.0 {0.928313746542 0.686334459984 0.41273417337} Untitled_5::C25 319 1 1 {} H 0.0 {0.964699337494 0.648733552855 0.455258535664} Untitled_5::H14 320 1 6 {} C 0.0 {0.922238336276 0.770967213613 0.428844954267} Untitled_5::C26 321 1 6 {} C 0.0 {0.834095234621 0.699158266836 0.298897070986} Untitled_5::C27 322 1 1 {} H 0.0 {0.79556280731 0.672345695398 0.250094086049} Untitled_5::H15 323 1 6 {} C 0.0 {0.829165589413 0.784608229682 0.312248893618} Untitled_5::C28 324 1 1 {} H 0.0 {0.788711453612 0.821589439088 0.272712754983} Untitled_5::H16 325 1 6 {} C 0.0 {0.875007016737 0.820841958853 0.376384668114} Untitled_5::C29 326 1 8 {} O 0.0 {0.882061359977 0.906514055703 0.387828941521} Untitled_5::O6 327 1 6 {} C 0.0 {0.813712848211 0.957017461692 0.378224436706} Untitled_5::C30 328 1 1 {} H 0.0 {0.77255623227 0.16141029671 0.338952469573} Untitled_5::H17 329 1 6 {} C 0.0 {0.828096677128 0.0409975916936 0.360147056975} Untitled_5::C31 330 1 1 {} H 0.0 {0.891755864752 0.0628153502202 0.351870243395} Untitled_5::H18 331 1 6 {} C 0.0 {0.761528652191 0.0964290091352 0.354571722485} Untitled_5::C32 332 1 6 {} C 0.0 {0.732952941893 0.92795536565 0.390604513613} Untitled_5::C33 333 1 1 {} H 0.0 {0.721798051523 0.862953124615 0.405742755093} Untitled_5::H19 334 1 6 {} C 0.0 {0.667019248098 0.982812693427 0.384557434335} Untitled_5::C34 335 1 1 {} H 0.0 {0.604243684004 0.960033969638 0.393794610218} Untitled_5::H20 336 1 6 {} C 0.0 {0.680750270705 0.0666641950167 0.366443535942} Untitled_5::C35 337 1 6 {} C 0.0 {0.969420735637 0.514075154401 0.360524709267} Untitled_5::C36 338 1 6 {} C 0.0 {0.865606071018 0.527896419859 0.247992274501} Untitled_5::C37 339 1 1 {} H 0.0 {0.0200317745144 0.538813418931 0.322261953044} Untitled_5::H22 340 1 1 {} H 0.0 {0.965277405726 0.446634138226 0.350673910146} Untitled_5::H23 341 1 1 {} H 0.0 {0.985141279192 0.52266662828 0.426380700972} Untitled_5::H24 342 1 1 {} H 0.0 {0.90751639034 0.560025908008 0.204599550745} Untitled_5::H25 343 1 1 {} H 0.0 {0.801062997267 0.541754434458 0.23093428124} Untitled_5::H26 344 1 1 {} H 0.0 {0.875077988053 0.460905727102 0.238843097043} Untitled_5::H27 345 1 6 {} C 0.0 {0.924472085612 0.610645066265 0.853885034417} Untitled_6::C1 346 1 1 {} H 0.0 {0.807120468005 0.497112411289 0.714892247906} Untitled_6::H1 347 1 6 {} C 0.0 {0.887170927967 0.586197758332 0.779198594259} Untitled_6::C2 348 1 6 {} C 0.0 {0.838035206295 0.515077351005 0.772556144878} Untitled_6::C3 349 1 6 {} C 0.0 {0.915320423719 0.566676637196 0.927285595029} Untitled_6::C4 350 1 1 {} H 0.0 {0.94056634708 0.588648894798 0.986179479476} Untitled_6::H3 351 1 6 {} C 0.0 {0.862127006808 0.499093138726 0.921858441805} Untitled_6::C5 352 1 6 {} C 0.0 {0.824298484367 0.474040494715 0.847617050873} Untitled_6::C6 353 1 6 {} C 0.0 {0.961250992876 0.694631867885 0.843213507105} Untitled_6::C7 354 1 6 {} C 0.0 {0.901005702983 0.654303814687 0.717702619565} Untitled_6::C8 355 1 7 {} N 0.0 {0.939581239122 0.718145586132 0.763170489186} Untitled_6::N1 356 1 6 {} C 0.0 {0.75823957518 0.41292896077 0.868833385909} Untitled_6::C9 357 1 6 {} C 0.0 {0.82206221773 0.456084759166 0.991967792402} Untitled_6::C10 358 1 7 {} N 0.0 {0.757291801608 0.407555712994 0.957320892523} Untitled_6::N2 359 1 8 {} O 0.0 {0.883570478789 0.656755744023 0.643981230495} Untitled_6::O1 360 1 8 {} O 0.0 {0.00217514864915 0.734978966635 0.893236635463} Untitled_6::O2 361 1 8 {} O 0.0 {0.791622381594 0.688722224382 0.943933243145} Untitled_6::O3 362 1 8 {} O 0.0 {0.71130236242 0.376512769154 0.821595250674} Untitled_6::O4 363 1 6 {} C 0.0 {0.687982780283 0.382836377917 0.00579223423879} Untitled_6::C11 364 1 1 {} H 0.0 {0.4775981156 0.400267913955 0.00196758749902} Untitled_6::H4 365 1 6 {} C 0.0 {0.608360683114 0.393429754787 0.972781212702} Untitled_6::C12 366 1 1 {} H 0.0 {0.600230086446 0.407893301861 0.907240448428} Untitled_6::H5 367 1 6 {} C 0.0 {0.540153609358 0.389729829111 0.0252767943424} Untitled_6::C13 368 1 6 {} C 0.0 {0.698077025528 0.359108178163 0.0890772234795} Untitled_6::C14 369 1 1 {} H 0.0 {0.759236981465 0.34570337544 0.114189709787} Untitled_6::H7 370 1 6 {} C 0.0 {0.629616031685 0.357255884034 0.141558077536} Untitled_6::C15 371 1 1 {} H 0.0 {0.637255448988 0.341290378772 0.206756970259} Untitled_6::H8 372 1 6 {} C 0.0 {0.551910663957 0.379399955757 0.110233221407} Untitled_6::C16 373 1 8 {} O 0.0 {0.486898340918 0.390698484378 0.164981585365} Untitled_6::O5 374 1 6 {} C 0.0 {0.431160694769 0.456058826107 0.149030659894} Untitled_6::C17 375 1 1 {} H 0.0 {0.219824799773 0.433515563925 0.176741113729} Untitled_6::H9 376 1 6 {} C 0.0 {0.351393152377 0.433143691327 0.162771229162} Untitled_6::C18 377 1 1 {} H 0.0 {0.347686984025 0.367948909637 0.181912513825} Untitled_6::H10 378 1 6 {} C 0.0 {0.270791098738 0.468402371155 0.149029114746} Untitled_6::C19 379 1 6 {} C 0.0 {0.410709274551 0.615478615969 0.14934121444} Untitled_6::C20 380 1 1 {} H 0.0 {0.43109847706 0.668388756052 0.186800533744} Untitled_6::H11 381 1 6 {} C 0.0 {0.343466316766 0.626524321811 0.10247348961} Untitled_6::C21 382 1 1 {} H 0.0 {0.307620610335 0.6845193074 0.102155527686} Untitled_6::H12 383 1 6 {} C 0.0 {0.249087498343 0.520616759403 0.086938737395} Untitled_6::C22 384 1 6 {} C 0.0 {0.163679601641 0.520784479063 0.047224433826} Untitled_6::C23 385 1 6 {} C 0.0 {0.144833854425 0.433247319384 0.0123459612702} Untitled_6::C24 386 1 1 {} H 0.0 {-0.0244858112231 0.324108943024 -0.0538465605687} Untitled_6::H13 387 1 6 {} C 0.0 {0.0643304906746 0.416280142071 -0.0161062954894} Untitled_6::C25 388 1 1 {} H 0.0 {0.0200117616611 0.46674223548 -0.0242705342251} Untitled_6::H14 389 1 6 {} C 0.0 {0.0381438405459 0.336042387569 -0.0325764739591} Untitled_6::C26 390 1 6 {} C 0.0 {0.200641607253 0.366658683392 0.0100408847007} Untitled_6::C27 391 1 1 {} H 0.0 {0.266196953795 0.375712171996 0.0241041898974} Untitled_6::H15 392 1 6 {} C 0.0 {0.17499445271 0.284945271193 0.994042682548} Untitled_6::C28 393 1 1 {} H 0.0 {0.220850453844 0.235924960868 0.996454308844} Untitled_6::H16 394 1 6 {} C 0.0 {0.0912838713238 0.268249246015 0.981351066948} Untitled_6::C29 395 1 8 {} O 0.0 {0.051656509197 0.192530334691 0.980592834637} Untitled_6::O6 396 1 6 {} C 0.0 {0.0777541992773 0.113058996958 0.999156284568} Untitled_6::C30 397 1 1 {} H 0.0 {0.235153865259 -0.0226676688829 0.0386651276678} Untitled_6::H17 398 1 6 {} C 0.0 {0.155206030254 0.0850683850061 0.0278592085145} Untitled_6::C31 399 1 1 {} H 0.0 {0.203181232316 0.127852207477 0.0490424138314} Untitled_6::H18 400 1 6 {} C 0.0 {0.173103826382 -7.16112131053e-005 0.0235101826881} Untitled_6::C32 401 1 6 {} C 0.0 {0.0151226680611 0.0544142609812 0.984921969997} Untitled_6::C33 402 1 1 {} H 0.0 {0.953036089079 0.0770748328064 0.971517819966} Untitled_6::H19 403 1 6 {} C 0.0 {0.032523020675 -0.029861999456 0.980566760564} Untitled_6::C34 404 1 1 {} H 0.0 {-0.0158985627525 -0.0735496062627 0.962271595704} Untitled_6::H20 405 1 6 {} C 0.0 {0.114347512805 -0.0563047001664 0.992420869101} Untitled_6::C35 406 1 6 {} C 0.0 {0.0982458971513 0.541092158122 0.115045750654} Untitled_6::C36 407 1 6 {} C 0.0 {0.157709239385 0.588315685517 -0.0197472386085} Untitled_6::C37 408 1 1 {} H 0.0 {0.0353659740303 0.540695698276 0.0882709737947} Untitled_6::H22 409 1 1 {} H 0.0 {0.109933089147 0.602671138055 0.142018126} Untitled_6::H23 410 1 1 {} H 0.0 {0.0985207599737 0.495941425952 0.166250631602} Untitled_6::H24 411 1 1 {} H 0.0 {0.0969309975519 0.586324342149 -0.0505299756521} Untitled_6::H25 412 1 1 {} H 0.0 {0.205641889812 0.580894136292 -0.0673775350384} Untitled_6::H26 413 1 1 {} H 0.0 {0.164459481677 0.649733749354 0.0090680095014} Untitled_6::H27 414 1 1 {} H 0.0 {0.0982473658361 0.751011296652 0.504330891472} H_head 415 1 1 {} H 0.0 {0.95798779561 0.772642724137 0.736753117109} H_tail 416 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} {16.08330076 16.08330076 16.08330076 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{16.08330076 0 0} {0 16.08330076 0} {0 0 16.08330076}} {{0.0621762917278 0 0} {0 0.0621762917278 0} {0 0 0.0621762917278}} @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 0 361 8 0 0 10 9 0 0 14 9 0 0 129 10 0 0 13 11 0 0 374 11 0 0 379 11 0 0 13 12 0 0 16 12 0 0 18 13 0 0 357 15 0 0 381 17 0 0 383 17 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 0 414 60 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 71 69 0 0 73 69 0 0 77 69 0 0 72 70 0 0 72 71 0 0 78 71 0 0 76 72 0 0 74 73 0 0 75 73 0 0 76 75 0 0 81 75 0 0 80 76 0 0 79 77 0 0 84 77 0 0 79 78 0 0 83 78 0 0 198 79 0 0 82 80 0 0 86 80 0 0 82 81 0 0 85 81 0 0 87 82 0 0 89 87 0 0 92 87 0 0 91 88 0 0 90 89 0 0 91 89 0 0 96 91 0 0 93 92 0 0 94 92 0 0 95 94 0 0 96 94 0 0 97 96 0 0 98 97 0 0 100 98 0 0 103 98 0 0 102 99 0 0 101 100 0 0 102 100 0 0 107 102 0 0 104 103 0 0 105 103 0 0 106 105 0 0 107 105 0 0 108 107 0 0 109 108 0 0 130 108 0 0 131 108 0 0 111 109 0 0 114 109 0 0 113 110 0 0 112 111 0 0 113 111 0 0 118 113 0 0 115 114 0 0 116 114 0 0 117 116 0 0 118 116 0 0 119 118 0 0 120 119 0 0 122 120 0 0 125 120 0 0 124 121 0 0 123 122 0 0 124 122 0 0 129 124 0 0 126 125 0 0 127 125 0 0 128 127 0 0 129 127 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 0 140 138 0 0 142 138 0 0 146 138 0 0 141 139 0 0 141 140 0 0 147 140 0 0 145 141 0 0 143 142 0 0 144 142 0 0 145 144 0 0 150 144 0 0 149 145 0 0 148 146 0 0 153 146 0 0 148 147 0 0 152 147 0 0 267 148 0 0 151 149 0 0 155 149 0 0 151 150 0 0 154 150 0 0 156 151 0 0 158 156 0 0 161 156 0 0 160 157 0 0 159 158 0 0 160 158 0 0 165 160 0 0 162 161 0 0 163 161 0 0 164 163 0 0 165 163 0 0 166 165 0 0 167 166 0 0 169 167 0 0 172 167 0 0 171 168 0 0 170 169 0 0 171 169 0 0 176 171 0 0 173 172 0 0 174 172 0 0 175 174 0 0 176 174 0 0 177 176 0 0 178 177 0 0 199 177 0 0 200 177 0 0 180 178 0 0 183 178 0 0 182 179 0 0 181 180 0 0 182 180 0 0 187 182 0 0 184 183 0 0 185 183 0 0 186 185 0 0 187 185 0 0 188 187 0 0 189 188 0 0 191 189 0 0 194 189 0 0 193 190 0 0 192 191 0 0 193 191 0 0 198 193 0 0 195 194 0 0 196 194 0 0 197 196 0 0 198 196 0 0 201 199 0 0 202 199 0 0 203 199 0 0 204 200 0 0 205 200 0 0 206 200 0 0 209 207 0 0 211 207 0 0 215 207 0 0 210 208 0 0 210 209 0 0 216 209 0 0 214 210 0 0 212 211 0 0 213 211 0 0 214 213 0 0 219 213 0 0 218 214 0 0 217 215 0 0 222 215 0 0 217 216 0 0 221 216 0 0 336 217 0 0 220 218 0 0 224 218 0 0 220 219 0 0 223 219 0 0 225 220 0 0 227 225 0 0 230 225 0 0 229 226 0 0 228 227 0 0 229 227 0 0 234 229 0 0 231 230 0 0 232 230 0 0 233 232 0 0 234 232 0 0 235 234 0 0 236 235 0 0 238 236 0 0 241 236 0 0 240 237 0 0 239 238 0 0 240 238 0 0 245 240 0 0 242 241 0 0 243 241 0 0 244 243 0 0 245 243 0 0 246 245 0 0 247 246 0 0 268 246 0 0 269 246 0 0 249 247 0 0 252 247 0 0 251 248 0 0 250 249 0 0 251 249 0 0 256 251 0 0 253 252 0 0 254 252 0 0 255 254 0 0 256 254 0 0 257 256 0 0 258 257 0 0 260 258 0 0 263 258 0 0 262 259 0 0 261 260 0 0 262 260 0 0 267 262 0 0 264 263 0 0 265 263 0 0 266 265 0 0 267 265 0 0 270 268 0 0 271 268 0 0 272 268 0 0 273 269 0 0 274 269 0 0 275 269 0 0 278 276 0 0 280 276 0 0 284 276 0 0 279 277 0 0 279 278 0 0 285 278 0 0 283 279 0 0 281 280 0 0 282 280 0 0 283 282 0 0 288 282 0 0 287 283 0 0 286 284 0 0 291 284 0 0 286 285 0 0 290 285 0 0 405 286 0 0 289 287 0 0 293 287 0 0 289 288 0 0 292 288 0 0 294 289 0 0 296 294 0 0 299 294 0 0 298 295 0 0 297 296 0 0 298 296 0 0 303 298 0 0 300 299 0 0 301 299 0 0 302 301 0 0 303 301 0 0 304 303 0 0 305 304 0 0 307 305 0 0 310 305 0 0 309 306 0 0 308 307 0 0 309 307 0 0 314 309 0 0 311 310 0 0 312 310 0 0 313 312 0 0 314 312 0 0 315 314 0 0 316 315 0 0 337 315 0 0 338 315 0 0 318 316 0 0 321 316 0 0 320 317 0 0 319 318 0 0 320 318 0 0 325 320 0 0 322 321 0 0 323 321 0 0 324 323 0 0 325 323 0 0 326 325 0 0 327 326 0 0 329 327 0 0 332 327 0 0 331 328 0 0 330 329 0 0 331 329 0 0 336 331 0 0 333 332 0 0 334 332 0 0 335 334 0 0 336 334 0 0 339 337 0 0 340 337 0 0 341 337 0 0 342 338 0 0 343 338 0 0 344 338 0 0 347 345 0 0 349 345 0 0 353 345 0 0 348 346 0 0 348 347 0 0 354 347 0 0 352 348 0 0 350 349 0 0 351 349 0 0 352 351 0 0 357 351 0 0 356 352 0 0 355 353 0 0 360 353 0 0 355 354 0 0 359 354 0 0 415 355 0 0 358 356 0 0 362 356 0 0 358 357 0 0 363 358 0 0 365 363 0 0 368 363 0 0 367 364 0 0 366 365 0 0 367 365 0 0 372 367 0 0 369 368 0 0 370 368 0 0 371 370 0 0 372 370 0 0 373 372 0 0 374 373 0 0 376 374 0 0 378 375 0 0 377 376 0 0 378 376 0 0 383 378 0 0 380 379 0 0 381 379 0 0 382 381 0 0 384 383 0 0 385 384 0 0 406 384 0 0 407 384 0 0 387 385 0 0 390 385 0 0 389 386 0 0 388 387 0 0 389 387 0 0 394 389 0 0 391 390 0 0 392 390 0 0 393 392 0 0 394 392 0 0 395 394 0 0 396 395 0 0 398 396 0 0 401 396 0 0 400 397 0 0 399 398 0 0 400 398 0 0 405 400 0 0 402 401 0 0 403 401 0 0 404 403 0 0 405 403 0 0 408 406 0 0 409 406 0 0 410 406 0 0 411 407 0 0 412 407 0 0 413 407 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 2 0 {0 0 0} 0 1 0 4 {0 0 1} 0 2 8 0 {0 0 0} 0 3 3 1 {0 0 0} 0 4 3 2 {0 0 0} 0 5 9 2 {0 0 0} 0 6 3 7 {0 0 1} 0 7 5 4 {0 0 0} 0 8 6 4 {0 0 0} 0 9 7 6 {0 0 0} 0 10 12 6 {0 0 0} 0 11 11 7 {0 0 0} 0 12 10 8 {0 0 0} 0 13 361 8 {0 0 0} 0 14 10 9 {0 0 0} 0 15 14 9 {0 0 0} 0 16 129 10 {0 0 0} 0 17 13 11 {0 0 0} 0 18 374 11 {0 0 0} 0 19 379 11 {0 0 0} 0 20 13 12 {0 0 0} 0 21 16 12 {0 0 0} 0 22 18 13 {0 0 0} 0 23 357 15 {0 0 1} 0 24 381 17 {0 0 0} 0 25 383 17 {0 0 0} 0 26 20 18 {0 0 0} 0 27 23 18 {0 0 0} 0 28 22 19 {0 0 0} 0 29 21 20 {0 0 0} 0 30 22 20 {0 0 0} 0 31 27 22 {0 0 0} 0 32 24 23 {0 0 0} 0 33 25 23 {0 0 0} 0 34 26 25 {0 0 0} 0 35 27 25 {0 0 0} 0 36 28 27 {0 0 0} 0 37 29 28 {0 0 0} 0 38 31 29 {0 0 0} 0 39 34 29 {0 0 0} 0 40 33 30 {0 0 0} 0 41 32 31 {0 0 0} 0 42 33 31 {0 0 0} 0 43 38 33 {0 0 0} 0 44 35 34 {0 0 0} 0 45 36 34 {0 0 0} 0 46 37 36 {0 0 0} 0 47 38 36 {0 0 0} 0 48 39 38 {0 0 0} 0 49 40 39 {0 0 0} 0 50 61 39 {0 0 0} 0 51 62 39 {0 0 0} 0 52 42 40 {0 0 0} 0 53 45 40 {0 0 0} 0 54 44 41 {0 0 0} 0 55 43 42 {0 0 0} 0 56 44 42 {0 0 0} 0 57 49 44 {0 0 0} 0 58 46 45 {0 0 0} 0 59 47 45 {0 0 0} 0 60 48 47 {0 0 0} 0 61 49 47 {0 0 0} 0 62 50 49 {0 0 0} 0 63 51 50 {0 0 0} 0 64 53 51 {0 0 0} 0 65 56 51 {0 0 0} 0 66 55 52 {0 0 0} 0 67 54 53 {0 0 0} 0 68 55 53 {0 0 0} 0 69 60 55 {0 0 0} 0 70 57 56 {0 0 0} 0 71 58 56 {0 0 0} 0 72 59 58 {0 0 0} 0 73 60 58 {0 0 0} 0 74 414 60 {0 0 0} 0 75 63 61 {0 0 0} 0 76 64 61 {0 0 0} 0 77 65 61 {0 0 0} 0 78 66 62 {0 0 0} 0 79 67 62 {0 0 0} 0 80 68 62 {0 0 0} 0 81 71 69 {0 0 0} 0 82 73 69 {0 0 0} 0 83 77 69 {0 0 0} 0 84 72 70 {0 0 0} 0 85 72 71 {0 0 0} 0 86 78 71 {0 0 0} 0 87 76 72 {0 0 0} 0 88 74 73 {0 0 0} 0 89 75 73 {0 0 0} 0 90 76 75 {0 0 0} 0 91 81 75 {0 0 0} 0 92 80 76 {0 0 0} 0 93 79 77 {0 0 0} 0 94 84 77 {0 0 0} 0 95 79 78 {0 0 0} 0 96 83 78 {0 0 0} 0 97 198 79 {0 0 0} 0 98 82 80 {0 0 0} 0 99 86 80 {0 0 0} 0 100 82 81 {0 0 0} 0 101 85 81 {0 0 0} 0 102 87 82 {0 0 0} 0 103 89 87 {0 0 0} 0 104 87 92 {0 1 0} 0 105 91 88 {0 0 0} 0 106 90 89 {0 0 0} 0 107 89 91 {0 1 0} 0 108 96 91 {0 0 0} 0 109 93 92 {0 0 0} 0 110 94 92 {0 0 0} 0 111 95 94 {0 0 0} 0 112 96 94 {0 0 0} 0 113 97 96 {0 0 0} 0 114 98 97 {0 0 1} 0 115 100 98 {0 0 0} 0 116 103 98 {0 0 0} 0 117 102 99 {0 0 0} 0 118 101 100 {0 0 0} 0 119 102 100 {0 0 0} 0 120 107 102 {0 0 0} 0 121 104 103 {0 1 0} 0 122 105 103 {0 0 0} 0 123 106 105 {0 0 0} 0 124 107 105 {0 0 0} 0 125 108 107 {0 0 0} 0 126 109 108 {0 0 0} 0 127 130 108 {0 0 0} 0 128 131 108 {0 0 0} 0 129 111 109 {0 1 0} 0 130 114 109 {0 0 0} 0 131 113 110 {0 0 0} 0 132 112 111 {0 0 0} 0 133 113 111 {0 0 0} 0 134 118 113 {0 0 0} 0 135 115 114 {0 0 0} 0 136 116 114 {0 1 0} 0 137 117 116 {0 0 0} 0 138 118 116 {0 0 0} 0 139 119 118 {0 0 0} 0 140 120 119 {0 0 0} 0 141 122 120 {0 0 0} 0 142 125 120 {0 0 0} 0 143 124 121 {0 0 0} 0 144 123 122 {0 0 0} 0 145 124 122 {0 0 0} 0 146 129 124 {0 0 0} 0 147 126 125 {0 0 0} 0 148 127 125 {0 0 0} 0 149 128 127 {0 0 0} 0 150 129 127 {0 0 0} 0 151 132 130 {0 0 0} 0 152 133 130 {0 0 0} 0 153 134 130 {0 0 0} 0 154 135 131 {0 0 0} 0 155 136 131 {0 0 0} 0 156 137 131 {0 0 0} 0 157 140 138 {0 0 0} 0 158 138 142 {0 0 1} 0 159 146 138 {0 0 0} 0 160 141 139 {0 0 0} 0 161 141 140 {0 0 0} 0 162 147 140 {0 0 0} 0 163 145 141 {0 0 0} 0 164 143 142 {0 0 0} 0 165 144 142 {0 0 0} 0 166 145 144 {0 0 1} 0 167 150 144 {0 0 0} 0 168 149 145 {0 0 0} 0 169 148 146 {0 0 0} 0 170 153 146 {0 0 0} 0 171 148 147 {0 0 0} 0 172 152 147 {0 0 0} 0 173 267 148 {0 0 0} 0 174 149 151 {0 0 1} 0 175 155 149 {0 0 0} 0 176 151 150 {0 0 0} 0 177 154 150 {0 0 0} 0 178 156 151 {0 0 0} 0 179 158 156 {0 0 0} 0 180 161 156 {0 0 0} 0 181 160 157 {1 0 0} 0 182 159 158 {0 0 0} 0 183 160 158 {0 0 0} 0 184 160 165 {1 0 0} 0 185 162 161 {0 0 0} 0 186 163 161 {0 0 0} 0 187 164 163 {0 0 0} 0 188 163 165 {1 0 0} 0 189 166 165 {0 0 0} 0 190 167 166 {0 0 0} 0 191 169 167 {0 0 0} 0 192 172 167 {0 0 0} 0 193 171 168 {0 1 0} 0 194 170 169 {0 0 0} 0 195 171 169 {0 0 0} 0 196 176 171 {0 0 0} 0 197 173 172 {0 0 0} 0 198 174 172 {0 0 0} 0 199 175 174 {0 0 0} 0 200 176 174 {0 0 0} 0 201 177 176 {0 0 0} 0 202 177 178 {0 1 0} 0 203 199 177 {0 0 0} 0 204 200 177 {0 0 0} 0 205 180 178 {0 0 0} 0 206 183 178 {0 0 0} 0 207 179 182 {1 0 0} 0 208 181 180 {0 0 0} 0 209 182 180 {0 0 0} 0 210 187 182 {0 0 0} 0 211 184 183 {0 0 0} 0 212 185 183 {0 0 0} 0 213 186 185 {0 0 0} 0 214 187 185 {0 0 0} 0 215 188 187 {0 0 0} 0 216 189 188 {0 0 0} 0 217 191 189 {0 0 0} 0 218 194 189 {0 0 0} 0 219 193 190 {0 0 0} 0 220 192 191 {0 0 0} 0 221 193 191 {0 0 0} 0 222 198 193 {0 0 0} 0 223 195 194 {0 0 0} 0 224 196 194 {0 0 0} 0 225 197 196 {0 0 0} 0 226 198 196 {0 0 0} 0 227 201 199 {0 0 0} 0 228 202 199 {0 0 0} 0 229 203 199 {0 0 0} 0 230 200 204 {0 1 0} 0 231 200 205 {0 1 0} 0 232 206 200 {0 0 0} 0 233 209 207 {0 0 0} 0 234 211 207 {0 0 0} 0 235 215 207 {0 0 0} 0 236 210 208 {0 0 0} 0 237 210 209 {0 0 0} 0 238 216 209 {0 0 0} 0 239 214 210 {0 0 0} 0 240 212 211 {0 0 0} 0 241 213 211 {0 0 0} 0 242 214 213 {0 0 0} 0 243 219 213 {0 0 0} 0 244 218 214 {0 0 0} 0 245 217 215 {0 0 0} 0 246 222 215 {0 0 0} 0 247 217 216 {0 0 0} 0 248 221 216 {0 0 0} 0 249 336 217 {0 0 0} 0 250 220 218 {0 0 0} 0 251 224 218 {0 0 0} 0 252 220 219 {0 0 0} 0 253 223 219 {0 0 0} 0 254 225 220 {0 0 0} 0 255 227 225 {0 0 0} 0 256 230 225 {0 0 0} 0 257 226 229 {1 0 0} 0 258 228 227 {0 0 0} 0 259 229 227 {0 0 0} 0 260 234 229 {1 0 0} 0 261 231 230 {0 0 0} 0 262 232 230 {0 0 0} 0 263 233 232 {1 0 0} 0 264 234 232 {1 0 0} 0 265 235 234 {0 0 0} 0 266 236 235 {0 0 0} 0 267 238 236 {0 0 0} 0 268 241 236 {0 0 0} 0 269 240 237 {0 0 0} 0 270 239 238 {0 0 0} 0 271 240 238 {0 0 1} 0 272 245 240 {0 0 0} 0 273 242 241 {0 0 0} 0 274 243 241 {0 0 1} 0 275 244 243 {0 0 0} 0 276 245 243 {0 0 0} 0 277 246 245 {0 0 0} 0 278 247 246 {0 0 0} 0 279 268 246 {0 0 0} 0 280 269 246 {0 0 0} 0 281 249 247 {0 0 0} 0 282 252 247 {0 0 0} 0 283 251 248 {0 0 0} 0 284 250 249 {0 0 0} 0 285 249 251 {1 0 0} 0 286 256 251 {0 0 0} 0 287 253 252 {0 0 0} 0 288 252 254 {1 0 0} 0 289 255 254 {0 0 0} 0 290 256 254 {0 0 0} 0 291 257 256 {0 0 0} 0 292 258 257 {0 0 0} 0 293 260 258 {0 0 0} 0 294 263 258 {0 0 0} 0 295 262 259 {0 0 0} 0 296 261 260 {0 0 0} 0 297 262 260 {0 0 0} 0 298 267 262 {0 1 0} 0 299 264 263 {0 0 0} 0 300 265 263 {0 1 0} 0 301 266 265 {0 0 0} 0 302 267 265 {0 0 0} 0 303 270 268 {0 0 0} 0 304 271 268 {0 0 0} 0 305 272 268 {0 1 0} 0 306 273 269 {0 0 0} 0 307 274 269 {0 0 0} 0 308 275 269 {0 0 0} 0 309 278 276 {0 0 0} 0 310 280 276 {0 0 0} 0 311 284 276 {0 0 0} 0 312 279 277 {0 0 0} 0 313 279 278 {0 0 0} 0 314 285 278 {0 0 0} 0 315 283 279 {0 0 0} 0 316 281 280 {0 0 0} 0 317 282 280 {0 0 0} 0 318 283 282 {0 0 0} 0 319 288 282 {0 0 0} 0 320 287 283 {0 0 0} 0 321 286 284 {0 0 0} 0 322 284 291 {0 0 1} 0 323 286 285 {0 0 0} 0 324 290 285 {0 0 0} 0 325 405 286 {0 0 0} 0 326 289 287 {0 0 0} 0 327 293 287 {0 0 0} 0 328 289 288 {0 0 0} 0 329 292 288 {0 0 0} 0 330 294 289 {0 0 0} 0 331 296 294 {0 0 0} 0 332 299 294 {0 0 0} 0 333 298 295 {0 0 0} 0 334 297 296 {0 0 0} 0 335 298 296 {0 0 0} 0 336 303 298 {0 0 0} 0 337 300 299 {0 0 0} 0 338 301 299 {0 0 0} 0 339 302 301 {0 0 0} 0 340 303 301 {0 0 0} 0 341 304 303 {0 0 0} 0 342 305 304 {0 0 0} 0 343 307 305 {0 0 0} 0 344 310 305 {0 0 0} 0 345 309 306 {0 0 0} 0 346 308 307 {0 0 0} 0 347 309 307 {0 0 0} 0 348 314 309 {0 0 0} 0 349 311 310 {0 0 0} 0 350 312 310 {0 0 0} 0 351 313 312 {0 0 0} 0 352 314 312 {0 0 0} 0 353 315 314 {0 0 0} 0 354 316 315 {0 0 0} 0 355 337 315 {0 0 0} 0 356 338 315 {0 0 0} 0 357 318 316 {0 0 0} 0 358 321 316 {0 0 0} 0 359 320 317 {0 0 0} 0 360 319 318 {0 0 0} 0 361 320 318 {0 0 0} 0 362 325 320 {0 0 0} 0 363 322 321 {0 0 0} 0 364 323 321 {0 0 0} 0 365 324 323 {0 0 0} 0 366 325 323 {0 0 0} 0 367 326 325 {0 0 0} 0 368 327 326 {0 0 0} 0 369 327 329 {0 1 0} 0 370 332 327 {0 0 0} 0 371 331 328 {0 0 0} 0 372 330 329 {0 0 0} 0 373 331 329 {0 0 0} 0 374 336 331 {0 0 0} 0 375 333 332 {0 0 0} 0 376 334 332 {0 0 0} 0 377 335 334 {0 0 0} 0 378 334 336 {0 1 0} 0 379 337 339 {1 0 0} 0 380 340 337 {0 0 0} 0 381 341 337 {0 0 0} 0 382 342 338 {0 0 0} 0 383 343 338 {0 0 0} 0 384 344 338 {0 0 0} 0 385 347 345 {0 0 0} 0 386 349 345 {0 0 0} 0 387 353 345 {0 0 0} 0 388 348 346 {0 0 0} 0 389 348 347 {0 0 0} 0 390 354 347 {0 0 0} 0 391 352 348 {0 0 0} 0 392 350 349 {0 0 0} 0 393 351 349 {0 0 0} 0 394 352 351 {0 0 0} 0 395 357 351 {0 0 0} 0 396 356 352 {0 0 0} 0 397 355 353 {0 0 0} 0 398 353 360 {1 0 0} 0 399 355 354 {0 0 0} 0 400 359 354 {0 0 0} 0 401 415 355 {0 0 0} 0 402 358 356 {0 0 0} 0 403 362 356 {0 0 0} 0 404 358 357 {0 0 0} 0 405 358 363 {0 0 1} 0 406 365 363 {0 0 1} 0 407 368 363 {0 0 0} 0 408 367 364 {0 0 0} 0 409 366 365 {0 0 0} 0 410 365 367 {0 0 1} 0 411 372 367 {0 0 0} 0 412 369 368 {0 0 0} 0 413 370 368 {0 0 0} 0 414 371 370 {0 0 0} 0 415 372 370 {0 0 0} 0 416 373 372 {0 0 0} 0 417 374 373 {0 0 0} 0 418 376 374 {0 0 0} 0 419 378 375 {0 0 0} 0 420 377 376 {0 0 0} 0 421 378 376 {0 0 0} 0 422 383 378 {0 0 0} 0 423 380 379 {0 0 0} 0 424 381 379 {0 0 0} 0 425 382 381 {0 0 0} 0 426 384 383 {0 0 0} 0 427 385 384 {0 0 0} 0 428 406 384 {0 0 0} 0 429 407 384 {0 0 1} 0 430 387 385 {0 0 1} 0 431 390 385 {0 0 0} 0 432 386 389 {1 0 0} 0 433 388 387 {0 0 0} 0 434 389 387 {0 0 0} 0 435 394 389 {0 0 0} 0 436 391 390 {0 0 0} 0 437 392 390 {0 0 1} 0 438 393 392 {0 0 0} 0 439 394 392 {0 0 0} 0 440 395 394 {0 0 0} 0 441 396 395 {0 0 0} 0 442 396 398 {0 0 1} 0 443 401 396 {0 0 0} 0 444 400 397 {0 0 0} 0 445 399 398 {0 0 0} 0 446 400 398 {0 1 0} 0 447 405 400 {0 0 1} 0 448 402 401 {1 0 0} 0 449 403 401 {0 1 0} 0 450 404 403 {1 0 0} 0 451 405 403 {0 0 0} 0 452 408 406 {0 0 0} 0 453 409 406 {0 0 0} 0 454 410 406 {0 0 0} 0 455 411 407 {0 0 0} 0 456 412 407 {0 0 0} 0 457 407 413 {0 0 1} 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 ? {} {} {} {}}} } } }