job.id 127 job.name {TMOS + H* deposit on SiO2 100ps} job.description { } job.status finished job.submitted {2024-10-30 22:43:59} job.started {2024-10-30 22:43:59} job.finished {2024-10-31 03:51:38} job.queue 15 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 1 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user} data.script {# # Basic script for running batch jobs # package require logger package require MD::Stage package require MD::TaskManager package require MD.Results package require memory package require MD::Workspace package require jobcontrol package require JobOptions package require base64 package require md5 proc task {args} {} namespace eval ::MD {} logger::setlevel notice set gLog [logger::init MD] ::logger::import -all -prefix "log_" -namespace ::MD MD # # Get the version of the Jobs database in use # set JobDBVersion [join [db "SELECT value FROM info WHERE item ='Version'"]] # If we want to start child jobs, we need a jobcontrol object, on the localhost Jobcontrol::JobcontrolProxy ::jobcontrol # # The workspace # set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'workspace'"] 0]] ::MD::Workspace ::workspace ::workspace fromString $tmp # # Any input files? # set lfiles "" if {[catch { set lfiles [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'input_file'"]] } err_msg]} { error "Failed while getting input files:\n $err_msg" } set linput_files "" foreach elem $lfiles { set fname [file join [pwd] [lindex $elem 0]] set stage_id [lindex $elem 1] set fdata [lindex $elem 2] # See if this is base64 encoded if {![catch {set decode64_data [::base64::decode $fdata]}]} { # Succesfully decoded from base64 set fdata $decode64_data unset decode64_data } if {[catch { set fd [open $fname "w"] fconfigure $fd -encoding binary -translation binary puts -nonewline $fd $fdata close $fd } err_msg]} { error "Failed to write Job input file $fname:\n $err_msg" } unset fdata lappend linput_files [list $stage_id $fname] } # # Get info about this job # if {$JobDBVersion < 3.0} { set jdata [join [db "SELECT name, queue, userid, priority, jobserverid FROM job WHERE id = $::job::id"]] set ::job::name [lindex $jdata 0] set ::job::queueid [lindex $jdata 1] set ::job::userid [lindex $jdata 2] set ::job::priority [lindex $jdata 3] set ::job::parent 0 } else { set jdata [join [db "SELECT name, queue, userid, priority, jobserverid, parent FROM job WHERE id = $::job::id"]] set ::job::name [lindex $jdata 0] set ::job::queueid [lindex $jdata 1] set ::job::userid [lindex $jdata 2] set ::job::priority [lindex $jdata 3] set ::job::parent [lindex $jdata 5] } set ::job::username "" set ::job::queue "" if {[string is integer -strict $::job::userid]} { # Get the username from the user id if {[catch {set ::job::username [join [db "SELECT name FROM user WHERE id = $::job::userid"]]}]} { set ::job::username [join [db "SELECT name FROM \[user\] WHERE id = $::job::userid"]] } } if {[string is integer -strict $::job::queueid]} { # Get the queue name from the queue id set ::job::queue [join [join [db "SELECT name FROM queue WHERE id = $::job::queueid"]]] } # # Get the nproc option in order to pass it along to subjobs if any # set ::job::nproc 1 set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'joboptions'"] 0]] foreach {opt_name opt_value} $tmp { if {$opt_name == "nproc"} { set ::job::nproc $opt_value } } # # Set up information about the job in the workspace # ::workspace eval namespace eval ::job [list set id $::job::id] ::workspace eval [list set ::job::parent $::job::parent] ::workspace eval [list set ::job::serverId [info hostname]] ::workspace eval [list set ::job::dir [pwd]] ::workspace eval [list set ::job::name [join $::job::name "_"]] ::workspace eval [list set ::job::queueid $::job::queueid] ::workspace eval [list set ::job::queue $::job::queue] ::workspace eval [list set ::job::userid $::job::userid] ::workspace eval [list set ::job::username $::job::username] ::workspace eval [list set ::job::priority $::job::priority] ::workspace eval [list set ::job::nproc $::job::nproc] # Prepare a list of command to execute from the calling job. ::workspace eval [::list set ::subjob_commands ""] # # And forcefield, if required # set ff_local [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_local'"]] if {[::workspace eval {info exists __fffile}]} { package require MD::FF ::MD::FF ::FF ::FF configure -silent 1 catch { if {$ff_local != ""} { # Load a local forcefield set fname [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_file'"]] if {[string range $fname 0 0] == "\{"} { set fname [join $fname] } set fdata [join [db "SELECT value FROM data WHERE job = $::job::id AND item = 'forcefield_content'"]] if {[string range $fdata 0 0] == "\{"} { set fdata [join $fdata] } # See if this is base64 encoded if {![catch {set decode64_data [::base64::decode $fdata]}]} { # Succesfully decoded from base64 set fdata $decode64_data unset decode64_data } set fd [open $fname "w"] puts -nonewline $fd $fdata close $fd ::FF readFF [file join [pwd] $fname] ::FF configure -forcefield $ff_local # Update the workspace for sub-jobs if any ::workspace eval [list set __fffile [::FF fffile]] ::workspace eval [list set __ff $ff_local] } else { # Setup a forcefield from Forcefield.kit set __fffile [::workspace eval {set __fffile}] ::FF readFF $__fffile set __ff [::workspace eval {set __ff}] ::FF configure -forcefield $__ff } set ::FF ::FF set fdata "" # On old JS the ff_file_content might not be available catch {set fdata [::FF ff_file_content]} if {$fdata != ""} { set ffmd5 [::md5::md5 -hex $fdata] unset fdata set cur_ff [::FF cget -forcefield] set cur_file [::FF fffile] puts "\nForcefield set to: $cur_ff\n File: $cur_file \t md5 sum: $ffmd5\n" } } } # # The stages, ignoring everything else like the flowchart # set ok 0 set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND LOWER(item) = 'flowchart'"] 0]] if {[string length $tmp] > 2} { foreach {item data} $tmp { switch $item { "StageHandler" { ::MD::Stage::Handler stageHandler -workspace ::workspace stageHandler fromString $data set ok 1 } } } } else { # No flowchart, but maybe a stagehandler... set data [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND LOWER(item) = 'stagehandler'"] 0]] if {[string length $data] > 2} { ::MD::Stage::Handler stageHandler -workspace ::workspace stageHandler fromString $data set ok 1 } } unset -nocomplain tmp if {!$ok} { error "Could not find the stage information!" } # # Other tools that we need # ::MD::TaskManager taskmanager if {[file exists Job.xml]} { file delete -force Job.xml } ::MD::Results::Handler Results -file Job.xml # # Finally, do the real work # set stage [stageHandler getInitialStage] $stage configure -workspace ::workspace -workingdirectory [pwd] $stage run 0 # # And save any unsaved results # Results save # # Write down the final workspace if this job was started by another # if {$::job::parent > 0} { set fd [open "final_workspace.txt" "w"] puts $fd [::workspace toString] close $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-lammps-stage-4db7d059-7a78-48ab-9a48-97fbd79785d0 MD::LAMMPS::Batch ::MD::LAMMPS::Stage { Base { Class ::MD::LAMMPS::Stage Version 1.2 Id md-lammps-stage-4db7d059-7a78-48ab-9a48-97fbd79785d0 Options {-results ::Results -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-stage-variables-31b2cdfb-fed7-4a40-9170-5586dc94b91b out}} myOutput {out,text out out,connectedTo {} out,anchor s} } } Class ::MD::LAMMPS::Stage Version 1.0 StageHandler { Class ::MD::Stage::Handler Version 1.2 Stages { md-lammps-stage-1fcef6cc-1acc-4d4c-9bb4-9360d2372135 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Deposition { Class ::MD::LAMMPS::Stage::Deposition Version 1.2 Id md-lammps-stage-1fcef6cc-1acc-4d4c-9bb4-9360d2372135 Options {-timestep {$tstep} -species_list {1,region_hi 60 2,region_hi 60 1,remove_deposit 0 1,impact 0.5 2,total_deposits 100 1,trj_file trajectory.xyz 1,relaxation {4 ps} 1,xdeg_lo 0.0 2,xdeg_lo 0.0 1,ydeg_lo 0.0 2,ydeg_lo 0.0 1,group_deposit TMOS 1,dump_file deposited.xyz 2,group_deposit H 1,region_lo 50 1,total_deposits 25 2,remove_deposit 0 2,dump_file deposited.xyz 1,impact_type energy 1,delay {0 ps} 1,indices {} 2,impact 0.5 2,region_lo 50 1,xdeg_hi 0.0 2,impact_type energy 2,delay {0 ps} 2,relaxation {1 ps} 2,trj_file trajectory.xyz 2,indices {} 1,ydeg_hi 0.0 n 2 2,xdeg_hi 0.0 2,ydeg_hi 0.0} -time {100 ps} -controls_list {damping 100 evaporation_freq 1000 trajectory_sampling {10 ps} temperature {$T} additional_dump {} time {100 ps} timestep {$tstep} evaporation_region 90 group_thermostat thermoset sampling {10000 samples}} -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-lammps-stage-1a5bcd88-b823-4b85-b7f6-efc6e036e593 out}} myOutput {out,text out out,connectedTo {} out,anchor s} } } md-lammps-stage-14cc2729-3de4-4bc2-be56-0cec689266b9 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Initialize { Class ::MD::LAMMPS::Stage::Initialize Version 1.2 Id md-lammps-stage-14cc2729-3de4-4bc2-be56-0cec689266b9 Options {-architecture CPU -useqeqsm 1 -useqeqreax 1 -nonbondcutoff 9.5 -tailcorrections 1 -kspace_line {} -qeqsmtol 1.0e-6 -qeqreaxtol 1.0e-6 -qeqcombfreq 1 -nonbondmethod PPPM -qeqcombtol 0.01 -nonbondprecision 0.00001 -qeqsmiter 100 -nonbondskin 2.0 -qeqcombwrite 0 -qeqsmfreq 1 -qeqreaxfreq 1 -periodicity {3-d periodic} -useqeqcomb 1 -ff ::fF0 -stageid 1 -stdout stdout -master .dialog5 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-stage-start-0a98bd73-bbee-49ba-a229-e5666a00dfd2 out}} myOutput {out,text out out,connectedTo {md-lammps-stage-1a5bcd88-b823-4b85-b7f6-efc6e036e593 in} out,anchor s} } } md-lammps-stage-1a5bcd88-b823-4b85-b7f6-efc6e036e593 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Velocities { Class ::MD::LAMMPS::Stage::Velocities Version 1.2 Id md-lammps-stage-1a5bcd88-b823-4b85-b7f6-efc6e036e593 Options {-zerorotation 0 -autorandom 0 -randomseed 72489 -temperature {$T} -zerotranslation 1 -ff ::fF0 -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-lammps-stage-14cc2729-3de4-4bc2-be56-0cec689266b9 out}} myOutput {out,text out out,connectedTo {md-lammps-stage-1fcef6cc-1acc-4d4c-9bb4-9360d2372135 in} out,anchor s} } } md-stage-start-0a98bd73-bbee-49ba-a229-e5666a00dfd2 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-0a98bd73-bbee-49ba-a229-e5666a00dfd2 Options {-description {Replace this with a description of this flowchart!} -summary {A one-line summary of this flowchart!} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } } Connections { md-lammps-stage-1a5bcd88-b823-4b85-b7f6-efc6e036e593,md-lammps-stage-1fcef6cc-1acc-4d4c-9bb4-9360d2372135 1 md-stage-start-0a98bd73-bbee-49ba-a229-e5666a00dfd2,md-lammps-stage-14cc2729-3de4-4bc2-be56-0cec689266b9 1 md-lammps-stage-14cc2729-3de4-4bc2-be56-0cec689266b9,md-lammps-stage-1a5bcd88-b823-4b85-b7f6-efc6e036e593 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-circle1-0a115fea-c095-4182-a369-3091b588d273 ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-0a115fea-c095-4182-a369-3091b588d273 Options {-height 50 -selected 0 -description {} -fill LightBlue -x 110 -width 50 -y 14 -title Start -stage md-stage-start-0a98bd73-bbee-49ba-a229-e5666a00dfd2} } md-flowchart-rectangle-b489fd15-da7d-47fe-860c-c3d8731ef89c ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-b489fd15-da7d-47fe-860c-c3d8731ef89c Options {-height 238 -selected 0 -description {Time: 100 ps Step: $tstep Depositing species: TMOS H Evaporation region: above 90 Evaporate every 1000 steps Applying thermostat to subset: thermoset Temperature: $T; Damping 100 Sampling: 10000 samples Trajectory:10 ps} -fill LightBlue -x 490 -width 160 -y 14 -title Deposition -stage md-lammps-stage-1fcef6cc-1acc-4d4c-9bb4-9360d2372135} } md-flowchart-rectangle-570338e1-6ae4-4847-a338-caf0d3953834 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-570338e1-6ae4-4847-a338-caf0d3953834 Options {-height 120 -selected 0 -description {Initial velocities for $T No net translation Random seed: 72489} -fill LightBlue -x 300 -width 160 -y 14 -title velocities -stage md-lammps-stage-1a5bcd88-b823-4b85-b7f6-efc6e036e593} } md-flowchart-oval-d8e0f890-1885-427d-829a-9501a9fe502d ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-d8e0f890-1885-427d-829a-9501a9fe502d Options {-height 120 -selected 0 -description {3-d periodic Using ReaxFF potential} -fill LightBlue -x 110 -width 160 -y 94 -title Initialize -stage md-lammps-stage-14cc2729-3de4-4bc2-be56-0cec689266b9} } } Connections { md-flowchart-oval-d8e0f890-1885-427d-829a-9501a9fe502d,md-flowchart-rectangle-570338e1-6ae4-4847-a338-caf0d3953834 66 md-flowchart-circle1-0a115fea-c095-4182-a369-3091b588d273,md-flowchart-oval-d8e0f890-1885-427d-829a-9501a9fe502d 70 md-flowchart-rectangle-570338e1-6ae4-4847-a338-caf0d3953834,md-flowchart-rectangle-b489fd15-da7d-47fe-860c-c3d8731ef89c 76 } } } } md-stage-variables-31b2cdfb-fed7-4a40-9170-5586dc94b91b {} ::MD::Stage::Variables { Class ::MD::Stage::Variables Version 1.2 Id md-stage-variables-31b2cdfb-fed7-4a40-9170-5586dc94b91b Options {-data {{tstep 0.2 fs} {T 300 K}} -stageid 1 -stdout stdout -master .medea.dialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-stage-start-8c35edbf-63c6-4599-a5ae-6baaf23dd3c4 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-8c35edbf-63c6-4599-a5ae-6baaf23dd3c4 Options {-description {This flowchart performs a simple deposition simulation of a pre-defined gas-phase atom or molecule onto a surface. Start with a surface slab structure with an atom or a molecule in the vacucum. The atom or the molecule must belong to a subset. The flowchart uses a 'LAMMPS' stage to perform the simulation. Inside the 'LAMMPS' stage are 'Initialize', 'Initialize Velocities', and 'Deposition' stages. Please refer to the documentation or relevant tutorials on the adjustable parameters inside the 'Deposition' stage. The adjustable parameters in the 'Variable' stage are: tstep = 1 fs The time step for the dynamics. T = 300 K The temperature for thermos tatted atoms. } -summary {Simple deposition simulation with MedeA Deposition} -stageid 1 -stdout stdout -master .dialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } } Connections { md-stage-start-8c35edbf-63c6-4599-a5ae-6baaf23dd3c4,md-stage-variables-31b2cdfb-fed7-4a40-9170-5586dc94b91b 1 md-stage-variables-31b2cdfb-fed7-4a40-9170-5586dc94b91b,md-lammps-stage-4db7d059-7a78-48ab-9a48-97fbd79785d0 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-oval-f80ccaf0-112b-479d-82cc-9df42405aa6b ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-f80ccaf0-112b-479d-82cc-9df42405aa6b Options {-height 120 -selected 0 -description {tstep = 0.2 fs T = 300 K} -fill #e6eb7a -x 110 -width 160 -y 94 -title Variables -stage md-stage-variables-31b2cdfb-fed7-4a40-9170-5586dc94b91b} } md-flowchart-rectangle-fb9f639a-3881-49f8-8c27-b6ac3b09ccdb ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-fb9f639a-3881-49f8-8c27-b6ac3b09ccdb Options {-height 120 -selected 0 -description {} -fill #e6eb7a -x 110 -width 160 -y 244 -title LAMMPS -stage md-lammps-stage-4db7d059-7a78-48ab-9a48-97fbd79785d0} } md-flowchart-circle1-dd40db82-6e48-4c15-89e6-4c9eba003ae1 ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-dd40db82-6e48-4c15-89e6-4c9eba003ae1 Options {-height 50 -selected 0 -description {} -fill #e6eb7a -x 110 -width 50 -y 14 -title Start -stage md-stage-start-8c35edbf-63c6-4599-a5ae-6baaf23dd3c4} } } Connections { md-flowchart-circle1-dd40db82-6e48-4c15-89e6-4c9eba003ae1,md-flowchart-oval-f80ccaf0-112b-479d-82cc-9df42405aa6b 32 md-flowchart-oval-f80ccaf0-112b-479d-82cc-9df42405aa6b,md-flowchart-rectangle-fb9f639a-3881-49f8-8c27-b6ac3b09ccdb 50 } } } data.workspace {Class ::MD::Workspace Version 1.0 Packages { MD::Db::MaterialsDesign 1.0 MD::Db::ICSD 1.0 MD::Db::COD 1.0 jobcontrol 3.0 Thread 2.8.7 MD::FF 1.0.1 MD::Db 1.1 MD::Db::Pearson 1.0 database 1.0 MD::Db::MetaDb 1.1 MD::Db::NCD 1.0 MD::Db::Pauling 1.0 Utility 1.0 } Variables { scalar ::__ff ReaxFF_CHONFClSi scalar ::__fffile Forcefields.kit::ReaxFF/CHONFClSi.frc scalar ::MedeADb C:/MD/Databases/MedeA.db array ::Units {scalar energy eV} object ::system {::System {@Title (COD #9001578)_4x4x3 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} FFAtomType string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 14 {} Si {0.0677477058149 0.0750700041462 0.0276672998946} Si1 1 0.0 1 14 {} Si {0.192747705815 0.0499300041462 0.0795845498946} Si2 2 0.0 1 14 {} Si {0.0426077058149 0.200070004146 0.0449730498946} Si3 3 0.0 1 14 {} Si {0.167607705815 0.174930004146 0.0622787998946} Si4 4 0.0 1 8 {} O {0.0524777058149 0.0261000041462 0.0400374499946} O1 5 0.0 1 8 {} O {0.177477705815 0.0989000041462 0.0672143997946} O2 6 0.0 1 8 {} O {0.0578777058149 0.151100004146 0.0326028997946} O3 7 0.0 1 8 {} O {0.182877705815 0.223900004146 0.0746489499946} O4 8 0.0 1 8 {} O {0.216577705815 0.190200004146 0.0499086497946} O5 9 0.0 1 8 {} O {0.0915777058149 0.184800004146 0.0573431999946} O6 10 0.0 1 8 {} O {0.143777705815 0.0652000041462 0.0919546999946} O7 11 0.0 1 8 {} O {0.0187777058149 0.0598000041462 0.0845201497946} O8 12 0.0 1 14 {} Si {0.0677477058149 0.0750700041462 0.0968902998946} Si5 13 0.0 1 14 {} Si {0.192747705815 0.0499300041462 0.148807549895} Si6 14 0.0 1 14 {} Si {0.0426077058149 0.200070004146 0.114196049895} Si7 15 0.0 1 14 {} Si {0.167607705815 0.174930004146 0.131501799895} Si8 16 0.0 1 8 {} O {0.0524777058149 0.0261000041462 0.109260449995} O9 17 0.0 1 8 {} O {0.177477705815 0.0989000041462 0.136437399795} O10 18 0.0 1 8 {} O {0.0578777058149 0.151100004146 0.101825899795} O11 19 0.0 1 8 {} O {0.182877705815 0.223900004146 0.143871949995} O12 20 0.0 1 8 {} O {0.216577705815 0.190200004146 0.119131649795} O13 21 0.0 1 8 {} O {0.0915777058149 0.184800004146 0.126566199995} O14 22 0.0 1 8 {} O {0.143777705815 0.0652000041462 0.161177699995} O15 23 0.0 1 8 {} O {0.0187777058149 0.0598000041462 0.153743149795} O16 24 0.0 1 14 {} Si {0.0677477058149 0.0750700041462 0.166113299895} Si9 25 0.0 1 14 {} Si {0.192747705815 0.0499300041462 0.218030549895} Si10 26 0.0 1 14 {} Si {0.0426077058149 0.200070004146 0.183419049895} Si11 27 0.0 1 14 {} Si {0.167607705815 0.174930004146 0.200724799895} Si12 28 0.0 1 8 {} O {0.0524777058149 0.0261000041462 0.178483449995} O17 29 0.0 1 8 {} O {0.177477705815 0.0989000041462 0.205660399795} O18 30 0.0 1 8 {} O {0.0578777058149 0.151100004146 0.171048899795} O19 31 0.0 1 8 {} O {0.182877705815 0.223900004146 0.213094949995} O20 32 0.0 1 8 {} O {0.216577705815 0.190200004146 0.188354649795} O21 33 0.0 1 8 {} O {0.0915777058149 0.184800004146 0.195789199995} O22 34 0.0 1 8 {} O {0.143777705815 0.0652000041462 0.230400699995} O23 35 0.0 1 8 {} O {0.0187777058149 0.0598000041462 0.222966149795} O24 36 0.0 1 14 {} Si {0.0677477058149 0.325070004146 0.0276672998946} Si13 37 0.0 1 14 {} Si {0.192747705815 0.299930004146 0.0795845498946} Si14 38 0.0 1 14 {} Si {0.0426077058149 0.450070004146 0.0449730498946} Si15 39 0.0 1 14 {} Si {0.167607705815 0.424930004146 0.0622787998946} Si16 40 0.0 1 8 {} O {0.0524777058149 0.276100004146 0.0400374499946} O25 41 0.0 1 8 {} O {0.177477705815 0.348900004146 0.0672143997946} O26 42 0.0 1 8 {} O {0.0578777058149 0.401100004146 0.0326028997946} O27 43 0.0 1 8 {} O {0.182877705815 0.473900004146 0.0746489499946} O28 44 0.0 1 8 {} O {0.216577705815 0.440200004146 0.0499086497946} O29 45 0.0 1 8 {} O {0.0915777058149 0.434800004146 0.0573431999946} O30 46 0.0 1 8 {} O {0.143777705815 0.315200004146 0.0919546999946} O31 47 0.0 1 8 {} O {0.0187777058149 0.309800004146 0.0845201497946} O32 48 0.0 1 14 {} Si {0.0677477058149 0.325070004146 0.0968902998946} Si17 49 0.0 1 14 {} Si {0.192747705815 0.299930004146 0.148807549895} Si18 50 0.0 1 14 {} Si {0.0426077058149 0.450070004146 0.114196049895} Si19 51 0.0 1 14 {} Si {0.167607705815 0.424930004146 0.131501799895} Si20 52 0.0 1 8 {} O {0.0524777058149 0.276100004146 0.109260449995} O33 53 0.0 1 8 {} O {0.177477705815 0.348900004146 0.136437399795} O34 54 0.0 1 8 {} O {0.0578777058149 0.401100004146 0.101825899795} O35 55 0.0 1 8 {} O {0.182877705815 0.473900004146 0.143871949995} O36 56 0.0 1 8 {} O {0.216577705815 0.440200004146 0.119131649795} O37 57 0.0 1 8 {} O {0.0915777058149 0.434800004146 0.126566199995} O38 58 0.0 1 8 {} O {0.143777705815 0.315200004146 0.161177699995} O39 59 0.0 1 8 {} O {0.0187777058149 0.309800004146 0.153743149795} O40 60 0.0 1 14 {} Si {0.0677477058149 0.325070004146 0.166113299895} Si21 61 0.0 1 14 {} Si {0.192747705815 0.299930004146 0.218030549895} Si22 62 0.0 1 14 {} Si {0.0426077058149 0.450070004146 0.183419049895} Si23 63 0.0 1 14 {} Si {0.167607705815 0.424930004146 0.200724799895} Si24 64 0.0 1 8 {} O {0.0524777058149 0.276100004146 0.178483449995} O41 65 0.0 1 8 {} O {0.177477705815 0.348900004146 0.205660399795} O42 66 0.0 1 8 {} O {0.0578777058149 0.401100004146 0.171048899795} O43 67 0.0 1 8 {} O {0.182877705815 0.473900004146 0.213094949995} O44 68 0.0 1 8 {} O {0.216577705815 0.440200004146 0.188354649795} O45 69 0.0 1 8 {} O {0.0915777058149 0.434800004146 0.195789199995} O46 70 0.0 1 8 {} O {0.143777705815 0.315200004146 0.230400699995} O47 71 0.0 1 8 {} O {0.0187777058149 0.309800004146 0.222966149795} O48 72 0.0 1 14 {} Si {0.0677477058149 0.575070004146 0.0276672998946} Si25 73 0.0 1 14 {} Si {0.192747705815 0.549930004146 0.0795845498946} Si26 74 0.0 1 14 {} Si {0.0426077058149 0.700070004146 0.0449730498946} Si27 75 0.0 1 14 {} Si {0.167607705815 0.674930004146 0.0622787998946} Si28 76 0.0 1 8 {} O {0.0524777058149 0.526100004146 0.0400374499946} O49 77 0.0 1 8 {} O {0.177477705815 0.598900004146 0.0672143997946} O50 78 0.0 1 8 {} O {0.0578777058149 0.651100004146 0.0326028997946} O51 79 0.0 1 8 {} O {0.182877705815 0.723900004146 0.0746489499946} O52 80 0.0 1 8 {} O {0.216577705815 0.690200004146 0.0499086497946} O53 81 0.0 1 8 {} O {0.0915777058149 0.684800004146 0.0573431999946} O54 82 0.0 1 8 {} O {0.143777705815 0.565200004146 0.0919546999946} O55 83 0.0 1 8 {} O {0.0187777058149 0.559800004146 0.0845201497946} O56 84 0.0 1 14 {} Si {0.0677477058149 0.575070004146 0.0968902998946} Si29 85 0.0 1 14 {} Si {0.192747705815 0.549930004146 0.148807549895} Si30 86 0.0 1 14 {} Si {0.0426077058149 0.700070004146 0.114196049895} Si31 87 0.0 1 14 {} Si {0.167607705815 0.674930004146 0.131501799895} Si32 88 0.0 1 8 {} O {0.0524777058149 0.526100004146 0.109260449995} O57 89 0.0 1 8 {} O {0.177477705815 0.598900004146 0.136437399795} O58 90 0.0 1 8 {} O {0.0578777058149 0.651100004146 0.101825899795} O59 91 0.0 1 8 {} O {0.182877705815 0.723900004146 0.143871949995} O60 92 0.0 1 8 {} O {0.216577705815 0.690200004146 0.119131649795} O61 93 0.0 1 8 {} O {0.0915777058149 0.684800004146 0.126566199995} O62 94 0.0 1 8 {} O {0.143777705815 0.565200004146 0.161177699995} O63 95 0.0 1 8 {} O {0.0187777058149 0.559800004146 0.153743149795} O64 96 0.0 1 14 {} Si {0.0677477058149 0.575070004146 0.166113299895} Si33 97 0.0 1 14 {} Si {0.192747705815 0.549930004146 0.218030549895} Si34 98 0.0 1 14 {} Si {0.0426077058149 0.700070004146 0.183419049895} Si35 99 0.0 1 14 {} Si {0.167607705815 0.674930004146 0.200724799895} Si36 100 0.0 1 8 {} O {0.0524777058149 0.526100004146 0.178483449995} O65 101 0.0 1 8 {} O {0.177477705815 0.598900004146 0.205660399795} O66 102 0.0 1 8 {} O {0.0578777058149 0.651100004146 0.171048899795} O67 103 0.0 1 8 {} O {0.182877705815 0.723900004146 0.213094949995} O68 104 0.0 1 8 {} O {0.216577705815 0.690200004146 0.188354649795} O69 105 0.0 1 8 {} O {0.0915777058149 0.684800004146 0.195789199995} O70 106 0.0 1 8 {} O {0.143777705815 0.565200004146 0.230400699995} O71 107 0.0 1 8 {} O {0.0187777058149 0.559800004146 0.222966149795} O72 108 0.0 1 14 {} Si {0.0677477058149 0.825070004146 0.0276672998946} Si37 109 0.0 1 14 {} Si {0.192747705815 0.799930004146 0.0795845498946} Si38 110 0.0 1 14 {} Si {0.0426077058149 0.950070004146 0.0449730498946} Si39 111 0.0 1 14 {} Si {0.167607705815 0.924930004146 0.0622787998946} Si40 112 0.0 1 8 {} O {0.0524777058149 0.776100004146 0.0400374499946} O73 113 0.0 1 8 {} O {0.177477705815 0.848900004146 0.0672143997946} O74 114 0.0 1 8 {} O {0.0578777058149 0.901100004146 0.0326028997946} O75 115 0.0 1 8 {} O {0.182877705815 0.973900004146 0.0746489499946} O76 116 0.0 1 8 {} O {0.216577705815 0.940200004146 0.0499086497946} O77 117 0.0 1 8 {} O {0.0915777058149 0.934800004146 0.0573431999946} O78 118 0.0 1 8 {} O {0.143777705815 0.815200004146 0.0919546999946} O79 119 0.0 1 8 {} O {0.0187777058149 0.809800004146 0.0845201497946} O80 120 0.0 1 14 {} Si {0.0677477058149 0.825070004146 0.0968902998946} Si41 121 0.0 1 14 {} Si {0.192747705815 0.799930004146 0.148807549895} Si42 122 0.0 1 14 {} Si {0.0426077058149 0.950070004146 0.114196049895} Si43 123 0.0 1 14 {} Si {0.167607705815 0.924930004146 0.131501799895} Si44 124 0.0 1 8 {} O {0.0524777058149 0.776100004146 0.109260449995} O81 125 0.0 1 8 {} O {0.177477705815 0.848900004146 0.136437399795} O82 126 0.0 1 8 {} O {0.0578777058149 0.901100004146 0.101825899795} O83 127 0.0 1 8 {} O {0.182877705815 0.973900004146 0.143871949995} O84 128 0.0 1 8 {} O {0.216577705815 0.940200004146 0.119131649795} O85 129 0.0 1 8 {} O {0.0915777058149 0.934800004146 0.126566199995} O86 130 0.0 1 8 {} O {0.143777705815 0.815200004146 0.161177699995} O87 131 0.0 1 8 {} O {0.0187777058149 0.809800004146 0.153743149795} O88 132 0.0 1 14 {} Si {0.0677477058149 0.825070004146 0.166113299895} Si45 133 0.0 1 14 {} Si {0.192747705815 0.799930004146 0.218030549895} Si46 134 0.0 1 14 {} Si {0.0426077058149 0.950070004146 0.183419049895} Si47 135 0.0 1 14 {} Si {0.167607705815 0.924930004146 0.200724799895} Si48 136 0.0 1 8 {} O {0.0524777058149 0.776100004146 0.178483449995} O89 137 0.0 1 8 {} O {0.177477705815 0.848900004146 0.205660399795} O90 138 0.0 1 8 {} O {0.0578777058149 0.901100004146 0.171048899795} O91 139 0.0 1 8 {} O {0.182877705815 0.973900004146 0.213094949995} O92 140 0.0 1 8 {} O {0.216577705815 0.940200004146 0.188354649795} O93 141 0.0 1 8 {} O {0.0915777058149 0.934800004146 0.195789199995} O94 142 0.0 1 8 {} O {0.143777705815 0.815200004146 0.230400699995} O95 143 0.0 1 8 {} O {0.0187777058149 0.809800004146 0.222966149795} O96 144 0.0 1 14 {} Si {0.317747705815 0.0750700041462 0.0276672998946} Si49 145 0.0 1 14 {} Si {0.442747705815 0.0499300041462 0.0795845498946} Si50 146 0.0 1 14 {} Si {0.292607705815 0.200070004146 0.0449730498946} Si51 147 0.0 1 14 {} Si {0.417607705815 0.174930004146 0.0622787998946} Si52 148 0.0 1 8 {} O {0.302477705815 0.0261000041462 0.0400374499946} O97 149 0.0 1 8 {} O {0.427477705815 0.0989000041462 0.0672143997946} O98 150 0.0 1 8 {} O {0.307877705815 0.151100004146 0.0326028997946} O99 151 0.0 1 8 {} O {0.432877705815 0.223900004146 0.0746489499946} O100 152 0.0 1 8 {} O {0.466577705815 0.190200004146 0.0499086497946} O101 153 0.0 1 8 {} O {0.341577705815 0.184800004146 0.0573431999946} O102 154 0.0 1 8 {} O {0.393777705815 0.0652000041462 0.0919546999946} O103 155 0.0 1 8 {} O {0.268777705815 0.0598000041462 0.0845201497946} O104 156 0.0 1 14 {} Si {0.317747705815 0.0750700041462 0.0968902998946} Si53 157 0.0 1 14 {} Si {0.442747705815 0.0499300041462 0.148807549895} Si54 158 0.0 1 14 {} Si {0.292607705815 0.200070004146 0.114196049895} Si55 159 0.0 1 14 {} Si {0.417607705815 0.174930004146 0.131501799895} Si56 160 0.0 1 8 {} O {0.302477705815 0.0261000041462 0.109260449995} O105 161 0.0 1 8 {} O {0.427477705815 0.0989000041462 0.136437399795} O106 162 0.0 1 8 {} O {0.307877705815 0.151100004146 0.101825899795} O107 163 0.0 1 8 {} O {0.432877705815 0.223900004146 0.143871949995} O108 164 0.0 1 8 {} O {0.466577705815 0.190200004146 0.119131649795} O109 165 0.0 1 8 {} O {0.341577705815 0.184800004146 0.126566199995} O110 166 0.0 1 8 {} O {0.393777705815 0.0652000041462 0.161177699995} O111 167 0.0 1 8 {} O {0.268777705815 0.0598000041462 0.153743149795} O112 168 0.0 1 14 {} Si {0.317747705815 0.0750700041462 0.166113299895} Si57 169 0.0 1 14 {} Si {0.442747705815 0.0499300041462 0.218030549895} Si58 170 0.0 1 14 {} Si {0.292607705815 0.200070004146 0.183419049895} Si59 171 0.0 1 14 {} Si {0.417607705815 0.174930004146 0.200724799895} Si60 172 0.0 1 8 {} O {0.302477705815 0.0261000041462 0.178483449995} O113 173 0.0 1 8 {} O {0.427477705815 0.0989000041462 0.205660399795} O114 174 0.0 1 8 {} O {0.307877705815 0.151100004146 0.171048899795} O115 175 0.0 1 8 {} O {0.432877705815 0.223900004146 0.213094949995} O116 176 0.0 1 8 {} O {0.466577705815 0.190200004146 0.188354649795} O117 177 0.0 1 8 {} O {0.341577705815 0.184800004146 0.195789199995} O118 178 0.0 1 8 {} O {0.393777705815 0.0652000041462 0.230400699995} O119 179 0.0 1 8 {} O {0.268777705815 0.0598000041462 0.222966149795} O120 180 0.0 1 14 {} Si {0.317747705815 0.325070004146 0.0276672998946} Si61 181 0.0 1 14 {} Si {0.442747705815 0.299930004146 0.0795845498946} Si62 182 0.0 1 14 {} Si {0.292607705815 0.450070004146 0.0449730498946} Si63 183 0.0 1 14 {} Si {0.417607705815 0.424930004146 0.0622787998946} Si64 184 0.0 1 8 {} O {0.302477705815 0.276100004146 0.0400374499946} O121 185 0.0 1 8 {} O {0.427477705815 0.348900004146 0.0672143997946} O122 186 0.0 1 8 {} O {0.307877705815 0.401100004146 0.0326028997946} O123 187 0.0 1 8 {} O {0.432877705815 0.473900004146 0.0746489499946} O124 188 0.0 1 8 {} O {0.466577705815 0.440200004146 0.0499086497946} O125 189 0.0 1 8 {} O {0.341577705815 0.434800004146 0.0573431999946} O126 190 0.0 1 8 {} O {0.393777705815 0.315200004146 0.0919546999946} O127 191 0.0 1 8 {} O {0.268777705815 0.309800004146 0.0845201497946} O128 192 0.0 1 14 {} Si {0.317747705815 0.325070004146 0.0968902998946} Si65 193 0.0 1 14 {} Si {0.442747705815 0.299930004146 0.148807549895} Si66 194 0.0 1 14 {} Si {0.292607705815 0.450070004146 0.114196049895} Si67 195 0.0 1 14 {} Si {0.417607705815 0.424930004146 0.131501799895} Si68 196 0.0 1 8 {} O {0.302477705815 0.276100004146 0.109260449995} O129 197 0.0 1 8 {} O {0.427477705815 0.348900004146 0.136437399795} O130 198 0.0 1 8 {} O {0.307877705815 0.401100004146 0.101825899795} O131 199 0.0 1 8 {} O {0.432877705815 0.473900004146 0.143871949995} O132 200 0.0 1 8 {} O {0.466577705815 0.440200004146 0.119131649795} O133 201 0.0 1 8 {} O {0.341577705815 0.434800004146 0.126566199995} O134 202 0.0 1 8 {} O {0.393777705815 0.315200004146 0.161177699995} O135 203 0.0 1 8 {} O {0.268777705815 0.309800004146 0.153743149795} O136 204 0.0 1 14 {} Si {0.317747705815 0.325070004146 0.166113299895} Si69 205 0.0 1 14 {} Si {0.442747705815 0.299930004146 0.218030549895} Si70 206 0.0 1 14 {} Si {0.292607705815 0.450070004146 0.183419049895} Si71 207 0.0 1 14 {} Si {0.417607705815 0.424930004146 0.200724799895} Si72 208 0.0 1 8 {} O {0.302477705815 0.276100004146 0.178483449995} O137 209 0.0 1 8 {} O {0.427477705815 0.348900004146 0.205660399795} O138 210 0.0 1 8 {} O {0.307877705815 0.401100004146 0.171048899795} O139 211 0.0 1 8 {} O {0.432877705815 0.473900004146 0.213094949995} O140 212 0.0 1 8 {} O {0.466577705815 0.440200004146 0.188354649795} O141 213 0.0 1 8 {} O {0.341577705815 0.434800004146 0.195789199995} O142 214 0.0 1 8 {} O {0.393777705815 0.315200004146 0.230400699995} O143 215 0.0 1 8 {} O {0.268777705815 0.309800004146 0.222966149795} O144 216 0.0 1 14 {} Si {0.317747705815 0.575070004146 0.0276672998946} Si73 217 0.0 1 14 {} Si {0.442747705815 0.549930004146 0.0795845498946} Si74 218 0.0 1 14 {} Si {0.292607705815 0.700070004146 0.0449730498946} Si75 219 0.0 1 14 {} Si {0.417607705815 0.674930004146 0.0622787998946} Si76 220 0.0 1 8 {} O {0.302477705815 0.526100004146 0.0400374499946} O145 221 0.0 1 8 {} O {0.427477705815 0.598900004146 0.0672143997946} O146 222 0.0 1 8 {} O {0.307877705815 0.651100004146 0.0326028997946} O147 223 0.0 1 8 {} O {0.432877705815 0.723900004146 0.0746489499946} O148 224 0.0 1 8 {} O {0.466577705815 0.690200004146 0.0499086497946} O149 225 0.0 1 8 {} O {0.341577705815 0.684800004146 0.0573431999946} O150 226 0.0 1 8 {} O {0.393777705815 0.565200004146 0.0919546999946} O151 227 0.0 1 8 {} O {0.268777705815 0.559800004146 0.0845201497946} O152 228 0.0 1 14 {} Si {0.317747705815 0.575070004146 0.0968902998946} Si77 229 0.0 1 14 {} Si {0.442747705815 0.549930004146 0.148807549895} Si78 230 0.0 1 14 {} Si {0.292607705815 0.700070004146 0.114196049895} Si79 231 0.0 1 14 {} Si {0.417607705815 0.674930004146 0.131501799895} Si80 232 0.0 1 8 {} O {0.302477705815 0.526100004146 0.109260449995} O153 233 0.0 1 8 {} O {0.427477705815 0.598900004146 0.136437399795} O154 234 0.0 1 8 {} O {0.307877705815 0.651100004146 0.101825899795} O155 235 0.0 1 8 {} O {0.432877705815 0.723900004146 0.143871949995} O156 236 0.0 1 8 {} O {0.466577705815 0.690200004146 0.119131649795} O157 237 0.0 1 8 {} O {0.341577705815 0.684800004146 0.126566199995} O158 238 0.0 1 8 {} O {0.393777705815 0.565200004146 0.161177699995} O159 239 0.0 1 8 {} O {0.268777705815 0.559800004146 0.153743149795} O160 240 0.0 1 14 {} Si {0.317747705815 0.575070004146 0.166113299895} Si81 241 0.0 1 14 {} Si {0.442747705815 0.549930004146 0.218030549895} Si82 242 0.0 1 14 {} Si {0.292607705815 0.700070004146 0.183419049895} Si83 243 0.0 1 14 {} Si {0.417607705815 0.674930004146 0.200724799895} Si84 244 0.0 1 8 {} O {0.302477705815 0.526100004146 0.178483449995} O161 245 0.0 1 8 {} O {0.427477705815 0.598900004146 0.205660399795} O162 246 0.0 1 8 {} O {0.307877705815 0.651100004146 0.171048899795} O163 247 0.0 1 8 {} O {0.432877705815 0.723900004146 0.213094949995} O164 248 0.0 1 8 {} O {0.466577705815 0.690200004146 0.188354649795} O165 249 0.0 1 8 {} O {0.341577705815 0.684800004146 0.195789199995} O166 250 0.0 1 8 {} O {0.393777705815 0.565200004146 0.230400699995} O167 251 0.0 1 8 {} O {0.268777705815 0.559800004146 0.222966149795} O168 252 0.0 1 14 {} Si {0.317747705815 0.825070004146 0.0276672998946} Si85 253 0.0 1 14 {} Si {0.442747705815 0.799930004146 0.0795845498946} Si86 254 0.0 1 14 {} Si {0.292607705815 0.950070004146 0.0449730498946} Si87 255 0.0 1 14 {} Si {0.417607705815 0.924930004146 0.0622787998946} Si88 256 0.0 1 8 {} O {0.302477705815 0.776100004146 0.0400374499946} O169 257 0.0 1 8 {} O {0.427477705815 0.848900004146 0.0672143997946} O170 258 0.0 1 8 {} O {0.307877705815 0.901100004146 0.0326028997946} O171 259 0.0 1 8 {} O {0.432877705815 0.973900004146 0.0746489499946} O172 260 0.0 1 8 {} O {0.466577705815 0.940200004146 0.0499086497946} O173 261 0.0 1 8 {} O {0.341577705815 0.934800004146 0.0573431999946} O174 262 0.0 1 8 {} O {0.393777705815 0.815200004146 0.0919546999946} O175 263 0.0 1 8 {} O {0.268777705815 0.809800004146 0.0845201497946} O176 264 0.0 1 14 {} Si {0.317747705815 0.825070004146 0.0968902998946} Si89 265 0.0 1 14 {} Si {0.442747705815 0.799930004146 0.148807549895} Si90 266 0.0 1 14 {} Si {0.292607705815 0.950070004146 0.114196049895} Si91 267 0.0 1 14 {} Si {0.417607705815 0.924930004146 0.131501799895} Si92 268 0.0 1 8 {} O {0.302477705815 0.776100004146 0.109260449995} O177 269 0.0 1 8 {} O {0.427477705815 0.848900004146 0.136437399795} O178 270 0.0 1 8 {} O {0.307877705815 0.901100004146 0.101825899795} O179 271 0.0 1 8 {} O {0.432877705815 0.973900004146 0.143871949995} O180 272 0.0 1 8 {} O {0.466577705815 0.940200004146 0.119131649795} O181 273 0.0 1 8 {} O {0.341577705815 0.934800004146 0.126566199995} O182 274 0.0 1 8 {} O {0.393777705815 0.815200004146 0.161177699995} O183 275 0.0 1 8 {} O {0.268777705815 0.809800004146 0.153743149795} O184 276 0.0 1 14 {} Si {0.317747705815 0.825070004146 0.166113299895} Si93 277 0.0 1 14 {} Si {0.442747705815 0.799930004146 0.218030549895} Si94 278 0.0 1 14 {} Si {0.292607705815 0.950070004146 0.183419049895} Si95 279 0.0 1 14 {} Si {0.417607705815 0.924930004146 0.200724799895} Si96 280 0.0 1 8 {} O {0.302477705815 0.776100004146 0.178483449995} O185 281 0.0 1 8 {} O {0.427477705815 0.848900004146 0.205660399795} O186 282 0.0 1 8 {} O {0.307877705815 0.901100004146 0.171048899795} O187 283 0.0 1 8 {} O {0.432877705815 0.973900004146 0.213094949995} O188 284 0.0 1 8 {} O {0.466577705815 0.940200004146 0.188354649795} O189 285 0.0 1 8 {} O {0.341577705815 0.934800004146 0.195789199995} O190 286 0.0 1 8 {} O {0.393777705815 0.815200004146 0.230400699995} O191 287 0.0 1 8 {} O {0.268777705815 0.809800004146 0.222966149795} O192 288 0.0 1 14 {} Si {0.567747705815 0.0750700041462 0.0276672998946} Si97 289 0.0 1 14 {} Si {0.692747705815 0.0499300041462 0.0795845498946} Si98 290 0.0 1 14 {} Si {0.542607705815 0.200070004146 0.0449730498946} Si99 291 0.0 1 14 {} Si {0.667607705815 0.174930004146 0.0622787998946} Si100 292 0.0 1 8 {} O {0.552477705815 0.0261000041462 0.0400374499946} O193 293 0.0 1 8 {} O {0.677477705815 0.0989000041462 0.0672143997946} O194 294 0.0 1 8 {} O {0.557877705815 0.151100004146 0.0326028997946} O195 295 0.0 1 8 {} O {0.682877705815 0.223900004146 0.0746489499946} O196 296 0.0 1 8 {} O {0.716577705815 0.190200004146 0.0499086497946} O197 297 0.0 1 8 {} O {0.591577705815 0.184800004146 0.0573431999946} O198 298 0.0 1 8 {} O {0.643777705815 0.0652000041462 0.0919546999946} O199 299 0.0 1 8 {} O {0.518777705815 0.0598000041462 0.0845201497946} O200 300 0.0 1 14 {} Si {0.567747705815 0.0750700041462 0.0968902998946} Si101 301 0.0 1 14 {} Si {0.692747705815 0.0499300041462 0.148807549895} Si102 302 0.0 1 14 {} Si {0.542607705815 0.200070004146 0.114196049895} Si103 303 0.0 1 14 {} Si {0.667607705815 0.174930004146 0.131501799895} Si104 304 0.0 1 8 {} O {0.552477705815 0.0261000041462 0.109260449995} O201 305 0.0 1 8 {} O {0.677477705815 0.0989000041462 0.136437399795} O202 306 0.0 1 8 {} O {0.557877705815 0.151100004146 0.101825899795} O203 307 0.0 1 8 {} O {0.682877705815 0.223900004146 0.143871949995} O204 308 0.0 1 8 {} O {0.716577705815 0.190200004146 0.119131649795} O205 309 0.0 1 8 {} O {0.591577705815 0.184800004146 0.126566199995} O206 310 0.0 1 8 {} O {0.643777705815 0.0652000041462 0.161177699995} O207 311 0.0 1 8 {} O {0.518777705815 0.0598000041462 0.153743149795} O208 312 0.0 1 14 {} Si {0.567747705815 0.0750700041462 0.166113299895} Si105 313 0.0 1 14 {} Si {0.692747705815 0.0499300041462 0.218030549895} Si106 314 0.0 1 14 {} Si {0.542607705815 0.200070004146 0.183419049895} Si107 315 0.0 1 14 {} Si {0.667607705815 0.174930004146 0.200724799895} Si108 316 0.0 1 8 {} O {0.552477705815 0.0261000041462 0.178483449995} O209 317 0.0 1 8 {} O {0.677477705815 0.0989000041462 0.205660399795} O210 318 0.0 1 8 {} O {0.557877705815 0.151100004146 0.171048899795} O211 319 0.0 1 8 {} O {0.682877705815 0.223900004146 0.213094949995} O212 320 0.0 1 8 {} O {0.716577705815 0.190200004146 0.188354649795} O213 321 0.0 1 8 {} O {0.591577705815 0.184800004146 0.195789199995} O214 322 0.0 1 8 {} O {0.643777705815 0.0652000041462 0.230400699995} O215 323 0.0 1 8 {} O {0.518777705815 0.0598000041462 0.222966149795} O216 324 0.0 1 14 {} Si {0.567747705815 0.325070004146 0.0276672998946} Si109 325 0.0 1 14 {} Si {0.692747705815 0.299930004146 0.0795845498946} Si110 326 0.0 1 14 {} Si {0.542607705815 0.450070004146 0.0449730498946} Si111 327 0.0 1 14 {} Si {0.667607705815 0.424930004146 0.0622787998946} Si112 328 0.0 1 8 {} O {0.552477705815 0.276100004146 0.0400374499946} O217 329 0.0 1 8 {} O {0.677477705815 0.348900004146 0.0672143997946} O218 330 0.0 1 8 {} O {0.557877705815 0.401100004146 0.0326028997946} O219 331 0.0 1 8 {} O {0.682877705815 0.473900004146 0.0746489499946} O220 332 0.0 1 8 {} O {0.716577705815 0.440200004146 0.0499086497946} O221 333 0.0 1 8 {} O {0.591577705815 0.434800004146 0.0573431999946} O222 334 0.0 1 8 {} O {0.643777705815 0.315200004146 0.0919546999946} O223 335 0.0 1 8 {} O {0.518777705815 0.309800004146 0.0845201497946} O224 336 0.0 1 14 {} Si {0.567747705815 0.325070004146 0.0968902998946} Si113 337 0.0 1 14 {} Si {0.692747705815 0.299930004146 0.148807549895} Si114 338 0.0 1 14 {} Si {0.542607705815 0.450070004146 0.114196049895} Si115 339 0.0 1 14 {} Si {0.667607705815 0.424930004146 0.131501799895} Si116 340 0.0 1 8 {} O {0.552477705815 0.276100004146 0.109260449995} O225 341 0.0 1 8 {} O {0.677477705815 0.348900004146 0.136437399795} O226 342 0.0 1 8 {} O {0.557877705815 0.401100004146 0.101825899795} O227 343 0.0 1 8 {} O {0.682877705815 0.473900004146 0.143871949995} O228 344 0.0 1 8 {} O {0.716577705815 0.440200004146 0.119131649795} O229 345 0.0 1 8 {} O {0.591577705815 0.434800004146 0.126566199995} O230 346 0.0 1 8 {} O {0.643777705815 0.315200004146 0.161177699995} O231 347 0.0 1 8 {} O {0.518777705815 0.309800004146 0.153743149795} O232 348 0.0 1 14 {} Si {0.567747705815 0.325070004146 0.166113299895} Si117 349 0.0 1 14 {} Si {0.692747705815 0.299930004146 0.218030549895} Si118 350 0.0 1 14 {} Si {0.542607705815 0.450070004146 0.183419049895} Si119 351 0.0 1 14 {} Si {0.667607705815 0.424930004146 0.200724799895} Si120 352 0.0 1 8 {} O {0.552477705815 0.276100004146 0.178483449995} O233 353 0.0 1 8 {} O {0.677477705815 0.348900004146 0.205660399795} O234 354 0.0 1 8 {} O {0.557877705815 0.401100004146 0.171048899795} O235 355 0.0 1 8 {} O {0.682877705815 0.473900004146 0.213094949995} O236 356 0.0 1 8 {} O {0.716577705815 0.440200004146 0.188354649795} O237 357 0.0 1 8 {} O {0.591577705815 0.434800004146 0.195789199995} O238 358 0.0 1 8 {} O {0.643777705815 0.315200004146 0.230400699995} O239 359 0.0 1 8 {} O {0.518777705815 0.309800004146 0.222966149795} O240 360 0.0 1 14 {} Si {0.567747705815 0.575070004146 0.0276672998946} Si121 361 0.0 1 14 {} Si {0.692747705815 0.549930004146 0.0795845498946} Si122 362 0.0 1 14 {} Si {0.542607705815 0.700070004146 0.0449730498946} Si123 363 0.0 1 14 {} Si {0.667607705815 0.674930004146 0.0622787998946} Si124 364 0.0 1 8 {} O {0.552477705815 0.526100004146 0.0400374499946} O241 365 0.0 1 8 {} O {0.677477705815 0.598900004146 0.0672143997946} O242 366 0.0 1 8 {} O {0.557877705815 0.651100004146 0.0326028997946} O243 367 0.0 1 8 {} O {0.682877705815 0.723900004146 0.0746489499946} O244 368 0.0 1 8 {} O {0.716577705815 0.690200004146 0.0499086497946} O245 369 0.0 1 8 {} O {0.591577705815 0.684800004146 0.0573431999946} O246 370 0.0 1 8 {} O {0.643777705815 0.565200004146 0.0919546999946} O247 371 0.0 1 8 {} O {0.518777705815 0.559800004146 0.0845201497946} O248 372 0.0 1 14 {} Si {0.567747705815 0.575070004146 0.0968902998946} Si125 373 0.0 1 14 {} Si {0.692747705815 0.549930004146 0.148807549895} Si126 374 0.0 1 14 {} Si {0.542607705815 0.700070004146 0.114196049895} Si127 375 0.0 1 14 {} Si {0.667607705815 0.674930004146 0.131501799895} Si128 376 0.0 1 8 {} O {0.552477705815 0.526100004146 0.109260449995} O249 377 0.0 1 8 {} O {0.677477705815 0.598900004146 0.136437399795} O250 378 0.0 1 8 {} O {0.557877705815 0.651100004146 0.101825899795} O251 379 0.0 1 8 {} O {0.682877705815 0.723900004146 0.143871949995} O252 380 0.0 1 8 {} O {0.716577705815 0.690200004146 0.119131649795} O253 381 0.0 1 8 {} O {0.591577705815 0.684800004146 0.126566199995} O254 382 0.0 1 8 {} O {0.643777705815 0.565200004146 0.161177699995} O255 383 0.0 1 8 {} O {0.518777705815 0.559800004146 0.153743149795} O256 384 0.0 1 14 {} Si {0.567747705815 0.575070004146 0.166113299895} Si129 385 0.0 1 14 {} Si {0.692747705815 0.549930004146 0.218030549895} Si130 386 0.0 1 14 {} Si {0.542607705815 0.700070004146 0.183419049895} Si131 387 0.0 1 14 {} Si {0.667607705815 0.674930004146 0.200724799895} Si132 388 0.0 1 8 {} O {0.552477705815 0.526100004146 0.178483449995} O257 389 0.0 1 8 {} O {0.677477705815 0.598900004146 0.205660399795} O258 390 0.0 1 8 {} O {0.557877705815 0.651100004146 0.171048899795} O259 391 0.0 1 8 {} O {0.682877705815 0.723900004146 0.213094949995} O260 392 0.0 1 8 {} O {0.716577705815 0.690200004146 0.188354649795} O261 393 0.0 1 8 {} O {0.591577705815 0.684800004146 0.195789199995} O262 394 0.0 1 8 {} O {0.643777705815 0.565200004146 0.230400699995} O263 395 0.0 1 8 {} O {0.518777705815 0.559800004146 0.222966149795} O264 396 0.0 1 14 {} Si {0.567747705815 0.825070004146 0.0276672998946} Si133 397 0.0 1 14 {} Si {0.692747705815 0.799930004146 0.0795845498946} Si134 398 0.0 1 14 {} Si {0.542607705815 0.950070004146 0.0449730498946} Si135 399 0.0 1 14 {} Si {0.667607705815 0.924930004146 0.0622787998946} Si136 400 0.0 1 8 {} O {0.552477705815 0.776100004146 0.0400374499946} O265 401 0.0 1 8 {} O {0.677477705815 0.848900004146 0.0672143997946} O266 402 0.0 1 8 {} O {0.557877705815 0.901100004146 0.0326028997946} O267 403 0.0 1 8 {} O {0.682877705815 0.973900004146 0.0746489499946} O268 404 0.0 1 8 {} O {0.716577705815 0.940200004146 0.0499086497946} O269 405 0.0 1 8 {} O {0.591577705815 0.934800004146 0.0573431999946} O270 406 0.0 1 8 {} O {0.643777705815 0.815200004146 0.0919546999946} O271 407 0.0 1 8 {} O {0.518777705815 0.809800004146 0.0845201497946} O272 408 0.0 1 14 {} Si {0.567747705815 0.825070004146 0.0968902998946} Si137 409 0.0 1 14 {} Si {0.692747705815 0.799930004146 0.148807549895} Si138 410 0.0 1 14 {} Si {0.542607705815 0.950070004146 0.114196049895} Si139 411 0.0 1 14 {} Si {0.667607705815 0.924930004146 0.131501799895} Si140 412 0.0 1 8 {} O {0.552477705815 0.776100004146 0.109260449995} O273 413 0.0 1 8 {} O {0.677477705815 0.848900004146 0.136437399795} O274 414 0.0 1 8 {} O {0.557877705815 0.901100004146 0.101825899795} O275 415 0.0 1 8 {} O {0.682877705815 0.973900004146 0.143871949995} O276 416 0.0 1 8 {} O {0.716577705815 0.940200004146 0.119131649795} O277 417 0.0 1 8 {} O {0.591577705815 0.934800004146 0.126566199995} O278 418 0.0 1 8 {} O {0.643777705815 0.815200004146 0.161177699995} O279 419 0.0 1 8 {} O {0.518777705815 0.809800004146 0.153743149795} O280 420 0.0 1 14 {} Si {0.567747705815 0.825070004146 0.166113299895} Si141 421 0.0 1 14 {} Si {0.692747705815 0.799930004146 0.218030549895} Si142 422 0.0 1 14 {} Si {0.542607705815 0.950070004146 0.183419049895} Si143 423 0.0 1 14 {} Si {0.667607705815 0.924930004146 0.200724799895} Si144 424 0.0 1 8 {} O {0.552477705815 0.776100004146 0.178483449995} O281 425 0.0 1 8 {} O {0.677477705815 0.848900004146 0.205660399795} O282 426 0.0 1 8 {} O {0.557877705815 0.901100004146 0.171048899795} O283 427 0.0 1 8 {} O {0.682877705815 0.973900004146 0.213094949995} O284 428 0.0 1 8 {} O {0.716577705815 0.940200004146 0.188354649795} O285 429 0.0 1 8 {} O {0.591577705815 0.934800004146 0.195789199995} O286 430 0.0 1 8 {} O {0.643777705815 0.815200004146 0.230400699995} O287 431 0.0 1 8 {} O {0.518777705815 0.809800004146 0.222966149795} O288 432 0.0 1 14 {} Si {0.817747705815 0.0750700041462 0.0276672998946} Si145 433 0.0 1 14 {} Si {0.942747705815 0.0499300041462 0.0795845498946} Si146 434 0.0 1 14 {} Si {0.792607705815 0.200070004146 0.0449730498946} Si147 435 0.0 1 14 {} Si {0.917607705815 0.174930004146 0.0622787998946} Si148 436 0.0 1 8 {} O {0.802477705815 0.0261000041462 0.0400374499946} O289 437 0.0 1 8 {} O {0.927477705815 0.0989000041462 0.0672143997946} O290 438 0.0 1 8 {} O {0.807877705815 0.151100004146 0.0326028997946} O291 439 0.0 1 8 {} O {0.932877705815 0.223900004146 0.0746489499946} O292 440 0.0 1 8 {} O {0.966577705815 0.190200004146 0.0499086497946} O293 441 0.0 1 8 {} O {0.841577705815 0.184800004146 0.0573431999946} O294 442 0.0 1 8 {} O {0.893777705815 0.0652000041462 0.0919546999946} O295 443 0.0 1 8 {} O {0.768777705815 0.0598000041462 0.0845201497946} O296 444 0.0 1 14 {} Si {0.817747705815 0.0750700041462 0.0968902998946} Si149 445 0.0 1 14 {} Si {0.942747705815 0.0499300041462 0.148807549895} Si150 446 0.0 1 14 {} Si {0.792607705815 0.200070004146 0.114196049895} Si151 447 0.0 1 14 {} Si {0.917607705815 0.174930004146 0.131501799895} Si152 448 0.0 1 8 {} O {0.802477705815 0.0261000041462 0.109260449995} O297 449 0.0 1 8 {} O {0.927477705815 0.0989000041462 0.136437399795} O298 450 0.0 1 8 {} O {0.807877705815 0.151100004146 0.101825899795} O299 451 0.0 1 8 {} O {0.932877705815 0.223900004146 0.143871949995} O300 452 0.0 1 8 {} O {0.966577705815 0.190200004146 0.119131649795} O301 453 0.0 1 8 {} O {0.841577705815 0.184800004146 0.126566199995} O302 454 0.0 1 8 {} O {0.893777705815 0.0652000041462 0.161177699995} O303 455 0.0 1 8 {} O {0.768777705815 0.0598000041462 0.153743149795} O304 456 0.0 1 14 {} Si {0.817747705815 0.0750700041462 0.166113299895} Si153 457 0.0 1 14 {} Si {0.942747705815 0.0499300041462 0.218030549895} Si154 458 0.0 1 14 {} Si {0.792607705815 0.200070004146 0.183419049895} Si155 459 0.0 1 14 {} Si {0.917607705815 0.174930004146 0.200724799895} Si156 460 0.0 1 8 {} O {0.802477705815 0.0261000041462 0.178483449995} O305 461 0.0 1 8 {} O {0.927477705815 0.0989000041462 0.205660399795} O306 462 0.0 1 8 {} O {0.807877705815 0.151100004146 0.171048899795} O307 463 0.0 1 8 {} O {0.932877705815 0.223900004146 0.213094949995} O308 464 0.0 1 8 {} O {0.966577705815 0.190200004146 0.188354649795} O309 465 0.0 1 8 {} O {0.841577705815 0.184800004146 0.195789199995} O310 466 0.0 1 8 {} O {0.893777705815 0.0652000041462 0.230400699995} O311 467 0.0 1 8 {} O {0.768777705815 0.0598000041462 0.222966149795} O312 468 0.0 1 14 {} Si {0.817747705815 0.325070004146 0.0276672998946} Si157 469 0.0 1 14 {} Si {0.942747705815 0.299930004146 0.0795845498946} Si158 470 0.0 1 14 {} Si {0.792607705815 0.450070004146 0.0449730498946} Si159 471 0.0 1 14 {} Si {0.917607705815 0.424930004146 0.0622787998946} Si160 472 0.0 1 8 {} O {0.802477705815 0.276100004146 0.0400374499946} O313 473 0.0 1 8 {} O {0.927477705815 0.348900004146 0.0672143997946} O314 474 0.0 1 8 {} O {0.807877705815 0.401100004146 0.0326028997946} O315 475 0.0 1 8 {} O {0.932877705815 0.473900004146 0.0746489499946} O316 476 0.0 1 8 {} O {0.966577705815 0.440200004146 0.0499086497946} O317 477 0.0 1 8 {} O {0.841577705815 0.434800004146 0.0573431999946} O318 478 0.0 1 8 {} O {0.893777705815 0.315200004146 0.0919546999946} O319 479 0.0 1 8 {} O {0.768777705815 0.309800004146 0.0845201497946} O320 480 0.0 1 14 {} Si {0.817747705815 0.325070004146 0.0968902998946} Si161 481 0.0 1 14 {} Si {0.942747705815 0.299930004146 0.148807549895} Si162 482 0.0 1 14 {} Si {0.792607705815 0.450070004146 0.114196049895} Si163 483 0.0 1 14 {} Si {0.917607705815 0.424930004146 0.131501799895} Si164 484 0.0 1 8 {} O {0.802477705815 0.276100004146 0.109260449995} O321 485 0.0 1 8 {} O {0.927477705815 0.348900004146 0.136437399795} O322 486 0.0 1 8 {} O {0.807877705815 0.401100004146 0.101825899795} O323 487 0.0 1 8 {} O {0.932877705815 0.473900004146 0.143871949995} O324 488 0.0 1 8 {} O {0.966577705815 0.440200004146 0.119131649795} O325 489 0.0 1 8 {} O {0.841577705815 0.434800004146 0.126566199995} O326 490 0.0 1 8 {} O {0.893777705815 0.315200004146 0.161177699995} O327 491 0.0 1 8 {} O {0.768777705815 0.309800004146 0.153743149795} O328 492 0.0 1 14 {} Si {0.817747705815 0.325070004146 0.166113299895} Si165 493 0.0 1 14 {} Si {0.942747705815 0.299930004146 0.218030549895} Si166 494 0.0 1 14 {} Si {0.792607705815 0.450070004146 0.183419049895} Si167 495 0.0 1 14 {} Si {0.917607705815 0.424930004146 0.200724799895} Si168 496 0.0 1 8 {} O {0.802477705815 0.276100004146 0.178483449995} O329 497 0.0 1 8 {} O {0.927477705815 0.348900004146 0.205660399795} O330 498 0.0 1 8 {} O {0.807877705815 0.401100004146 0.171048899795} O331 499 0.0 1 8 {} O {0.932877705815 0.473900004146 0.213094949995} O332 500 0.0 1 8 {} O {0.966577705815 0.440200004146 0.188354649795} O333 501 0.0 1 8 {} O {0.841577705815 0.434800004146 0.195789199995} O334 502 0.0 1 8 {} O {0.893777705815 0.315200004146 0.230400699995} O335 503 0.0 1 8 {} O {0.768777705815 0.309800004146 0.222966149795} O336 504 0.0 1 14 {} Si {0.817747705815 0.575070004146 0.0276672998946} Si169 505 0.0 1 14 {} Si {0.942747705815 0.549930004146 0.0795845498946} Si170 506 0.0 1 14 {} Si {0.792607705815 0.700070004146 0.0449730498946} Si171 507 0.0 1 14 {} Si {0.917607705815 0.674930004146 0.0622787998946} Si172 508 0.0 1 8 {} O {0.802477705815 0.526100004146 0.0400374499946} O337 509 0.0 1 8 {} O {0.927477705815 0.598900004146 0.0672143997946} O338 510 0.0 1 8 {} O {0.807877705815 0.651100004146 0.0326028997946} O339 511 0.0 1 8 {} O {0.932877705815 0.723900004146 0.0746489499946} O340 512 0.0 1 8 {} O {0.966577705815 0.690200004146 0.0499086497946} O341 513 0.0 1 8 {} O {0.841577705815 0.684800004146 0.0573431999946} O342 514 0.0 1 8 {} O {0.893777705815 0.565200004146 0.0919546999946} O343 515 0.0 1 8 {} O {0.768777705815 0.559800004146 0.0845201497946} O344 516 0.0 1 14 {} Si {0.817747705815 0.575070004146 0.0968902998946} Si173 517 0.0 1 14 {} Si {0.942747705815 0.549930004146 0.148807549895} Si174 518 0.0 1 14 {} Si {0.792607705815 0.700070004146 0.114196049895} Si175 519 0.0 1 14 {} Si {0.917607705815 0.674930004146 0.131501799895} Si176 520 0.0 1 8 {} O {0.802477705815 0.526100004146 0.109260449995} O345 521 0.0 1 8 {} O {0.927477705815 0.598900004146 0.136437399795} O346 522 0.0 1 8 {} O {0.807877705815 0.651100004146 0.101825899795} O347 523 0.0 1 8 {} O {0.932877705815 0.723900004146 0.143871949995} O348 524 0.0 1 8 {} O {0.966577705815 0.690200004146 0.119131649795} O349 525 0.0 1 8 {} O {0.841577705815 0.684800004146 0.126566199995} O350 526 0.0 1 8 {} O {0.893777705815 0.565200004146 0.161177699995} O351 527 0.0 1 8 {} O {0.768777705815 0.559800004146 0.153743149795} O352 528 0.0 1 14 {} Si {0.817747705815 0.575070004146 0.166113299895} Si177 529 0.0 1 14 {} Si {0.942747705815 0.549930004146 0.218030549895} Si178 530 0.0 1 14 {} Si {0.792607705815 0.700070004146 0.183419049895} Si179 531 0.0 1 14 {} Si {0.917607705815 0.674930004146 0.200724799895} Si180 532 0.0 1 8 {} O {0.802477705815 0.526100004146 0.178483449995} O353 533 0.0 1 8 {} O {0.927477705815 0.598900004146 0.205660399795} O354 534 0.0 1 8 {} O {0.807877705815 0.651100004146 0.171048899795} O355 535 0.0 1 8 {} O {0.932877705815 0.723900004146 0.213094949995} O356 536 0.0 1 8 {} O {0.966577705815 0.690200004146 0.188354649795} O357 537 0.0 1 8 {} O {0.841577705815 0.684800004146 0.195789199995} O358 538 0.0 1 8 {} O {0.893777705815 0.565200004146 0.230400699995} O359 539 0.0 1 8 {} O {0.768777705815 0.559800004146 0.222966149795} O360 540 0.0 1 14 {} Si {0.817747705815 0.825070004146 0.0276672998946} Si181 541 0.0 1 14 {} Si {0.942747705815 0.799930004146 0.0795845498946} Si182 542 0.0 1 14 {} Si {0.792607705815 0.950070004146 0.0449730498946} Si183 543 0.0 1 14 {} Si {0.917607705815 0.924930004146 0.0622787998946} Si184 544 0.0 1 8 {} O {0.802477705815 0.776100004146 0.0400374499946} O361 545 0.0 1 8 {} O {0.927477705815 0.848900004146 0.0672143997946} O362 546 0.0 1 8 {} O {0.807877705815 0.901100004146 0.0326028997946} O363 547 0.0 1 8 {} O {0.932877705815 0.973900004146 0.0746489499946} O364 548 0.0 1 8 {} O {0.966577705815 0.940200004146 0.0499086497946} O365 549 0.0 1 8 {} O {0.841577705815 0.934800004146 0.0573431999946} O366 550 0.0 1 8 {} O {0.893777705815 0.815200004146 0.0919546999946} O367 551 0.0 1 8 {} O {0.768777705815 0.809800004146 0.0845201497946} O368 552 0.0 1 14 {} Si {0.817747705815 0.825070004146 0.0968902998946} Si185 553 0.0 1 14 {} Si {0.942747705815 0.799930004146 0.148807549895} Si186 554 0.0 1 14 {} Si {0.792607705815 0.950070004146 0.114196049895} Si187 555 0.0 1 14 {} Si {0.917607705815 0.924930004146 0.131501799895} Si188 556 0.0 1 8 {} O {0.802477705815 0.776100004146 0.109260449995} O369 557 0.0 1 8 {} O {0.927477705815 0.848900004146 0.136437399795} O370 558 0.0 1 8 {} O {0.807877705815 0.901100004146 0.101825899795} O371 559 0.0 1 8 {} O {0.932877705815 0.973900004146 0.143871949995} O372 560 0.0 1 8 {} O {0.966577705815 0.940200004146 0.119131649795} O373 561 0.0 1 8 {} O {0.841577705815 0.934800004146 0.126566199995} O374 562 0.0 1 8 {} O {0.893777705815 0.815200004146 0.161177699995} O375 563 0.0 1 8 {} O {0.768777705815 0.809800004146 0.153743149795} O376 564 0.0 1 14 {} Si {0.817747705815 0.825070004146 0.166113299895} Si189 565 0.0 1 14 {} Si {0.942747705815 0.799930004146 0.218030549895} Si190 566 0.0 1 14 {} Si {0.792607705815 0.950070004146 0.183419049895} Si191 567 0.0 1 14 {} Si {0.917607705815 0.924930004146 0.200724799895} Si192 568 0.0 1 8 {} O {0.802477705815 0.776100004146 0.178483449995} O377 569 0.0 1 8 {} O {0.927477705815 0.848900004146 0.205660399795} O378 570 0.0 1 8 {} O {0.807877705815 0.901100004146 0.171048899795} O379 571 0.0 1 8 {} O {0.932877705815 0.973900004146 0.213094949995} O380 572 0.0 1 8 {} O {0.966577705815 0.940200004146 0.188354649795} O381 573 0.0 1 8 {} O {0.841577705815 0.934800004146 0.195789199995} O382 574 0.0 1 8 {} O {0.893777705815 0.815200004146 0.230400699995} O383 575 0.0 1 8 {} O {0.768777705815 0.809800004146 0.222966149795} O384 576 0.0 1 14 {} Si {0.480973197072 0.47360219616 0.51482815956} Si193 577 0.0 -1 8 {} O {0.516759005929 0.549766484174 0.506394905465} O385 578 0.0 -1 8 {} O {0.512560063054 0.468821179624 0.532305617735} O386 579 0.0 -1 8 {} O {0.508314330462 0.397352213584 0.505664605855} O387 580 0.0 -1 8 {} O {0.387121514184 0.473035643965 0.514875261616} O388 581 0.0 -1 6 {} C {0.463872901828 0.601049014866 0.503097385825} C1 582 0.0 -1 6 {} C {0.523095330902 0.537783256324 0.538241232627} C2 583 0.0 -1 6 {} C {0.356516749387 0.541566432401 0.515034201374} C3 584 0.0 -1 6 {} C {0.58265531915 0.397549813162 0.50310867314} C4 585 0.0 -1 1 {} H {0.478357632521 0.649841298275 0.507219033199} H1 586 0.0 -1 1 {} H {0.416352561254 0.586058042532 0.507323661615} H2 587 0.0 -1 1 {} H {0.458703242736 0.60533562929 0.492263984204} H3 588 0.0 -1 1 {} H {0.48340198575 0.57170237897 0.534787926278} H4 589 0.0 -1 1 {} H {0.571759776106 0.557717724767 0.535062271824} H5 590 0.0 -1 1 {} H {0.521665438688 0.534814975532 0.549116577087} H6 591 0.0 -1 1 {} H {0.389652663435 0.576369253961 0.52036725958} H7 592 0.0 -1 1 {} H {0.308078375605 0.539788408734 0.520065615758} H8 593 0.0 -1 1 {} H {0.349617177075 0.559279717528 0.504774459071} H9 594 0.0 -1 1 {} H {0.596476567769 0.442804552919 0.497579632558} H10 595 0.0 -1 1 {} H {0.596309597111 0.353288181525 0.497266237737} H11 596 0.0 -1 1 {} H {0.609686776276 0.396766344556 0.512604382246} H12 597 0.0 -1 1 {} H {0.5 0.5 0.45} H 598 0.0 -1 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {19.8868 19.8868 100 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.8868 0 0} {0 19.8868 0} {0 0 100}} {{0.0502846108977 0 0} {0 0.0502846108977 0} {0 0 0.01}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 486 482 0 0 76 38 0 0 568 564 0 0 454 445 0 0 16 12 0 0 237 231 0 0 239 85 0 0 45 38 0 0 271 157 0 0 84 82 0 0 156 154 0 0 114 108 0 0 228 227 0 0 538 529 0 2 409 379 0 0 559 445 0 0 181 151 0 0 437 435 0 0 258 254 0 0 511 507 0 0 331 327 0 0 506 368 0 0 226 217 0 0 528 527 0 0 413 409 0 0 298 289 0 0 300 298 0 0 557 555 0 0 501 495 0 0 30 24 0 0 237 230 0 0 525 518 0 0 246 240 0 0 209 207 0 0 314 176 0 0 185 181 0 0 230 92 0 0 200 195 0 0 329 327 0 0 58 49 0 0 520 516 0 0 340 336 0 0 528 526 0 0 297 290 0 0 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119 120 {0 0 0} 0 726 542 436 {0 1 0} 0 727 120 118 {0 0 0} 0 728 192 191 {0 0 0} 0 729 521 519 {0 0 0} 0 730 415 301 {0 1 0} 0 731 60 59 {0 0 0} 0 732 456 455 {0 0 0} 0 733 43 73 {0 0 0} 0 734 420 419 {0 0 0} 0 735 27 31 {0 0 0} 0 736 576 577 {0 0 0} 0 737 576 578 {0 0 0} 0 738 576 579 {0 0 0} 0 739 576 580 {0 0 0} 0 740 577 581 {0 0 0} 0 741 578 582 {0 0 0} 0 742 580 583 {0 0 0} 0 743 579 584 {0 0 0} 0 744 581 585 {0 0 0} 0 745 581 586 {0 0 0} 0 746 581 587 {0 0 0} 0 747 582 588 {0 0 0} 0 748 582 589 {0 0 0} 0 749 582 590 {0 0 0} 0 750 583 591 {0 0 0} 0 751 583 592 {0 0 0} 0 752 583 593 {0 0 0} 0 753 584 594 {0 0 0} 0 754 584 595 {0 0 0} 0 755 584 596 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data {#65d9f0} {} 0 1 0 0 1 thermoset Subset_thermoset atom 0 {#65d9f0} {} 0 1 0 0 1 TMOS Subset_TMOS atom 0 {#65d9f0} {} 0 1 0 0 1 H Subset_H atom 0 @end @Columns Subset_H Atom reference Atom @end @data 597 @end @Columns Subset_TMOS Atom reference Atom @end @data 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 @end @Columns Subset_thermoset Atom reference Atom @end @data 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 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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 ? {} {} {} {}}} } } }