job.id 179 job.name {From job_178, 125*TMOS + 125*H Ek 0.33eV deposit on Si 500ps EVAC ON_5000, T338K, cell height = 500} job.description { } job.status finished job.submitted {2024-11-06 18:59:53} job.started {2024-11-06 18:59:53} job.finished {2024-11-07 15:10:04} 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 $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-lammps-stage-f3b7ac91-9d16-4f89-96d4-75e1ee401c62 MD::LAMMPS::Batch ::MD::LAMMPS::Stage { Base { Class ::MD::LAMMPS::Stage Version 1.2 Id md-lammps-stage-f3b7ac91-9d16-4f89-96d4-75e1ee401c62 Options {-results ::Results -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,connectedFrom {md-stage-variables-19e0769e-f665-4143-a3fc-47e0630d5d50 out} in,anchor n} 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-205d5d6d-d3fd-4b69-9471-7cc5b0c6e937 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Initialize { Class ::MD::LAMMPS::Stage::Initialize Version 1.2 Id md-lammps-stage-205d5d6d-d3fd-4b69-9471-7cc5b0c6e937 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 {$system} -workingdirectory .} Arrays { myInput {in,text in in,connectedFrom {md-stage-start-9ebcc8fe-1e63-40e9-92a0-a80f4cde4dbd out} in,anchor n} myOutput {out,text out out,connectedTo {md-lammps-stage-3757fe57-c087-442b-9fcd-9a0918fcc289 in} out,anchor s} } } md-stage-start-9ebcc8fe-1e63-40e9-92a0-a80f4cde4dbd {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-9ebcc8fe-1e63-40e9-92a0-a80f4cde4dbd Options {-description {Replace this with a description of this flowchart!} -summary {A one-line summary of this flowchart!} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-lammps-stage-22d7d3be-223a-49b3-a39f-c5dfb0ff2d2b MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Deposition { Class ::MD::LAMMPS::Stage::Deposition Version 1.2 Id md-lammps-stage-22d7d3be-223a-49b3-a39f-c5dfb0ff2d2b Options {-timestep {$tstep} -species_list {1,region_hi 480 2,region_hi 480 1,remove_deposit 0 1,impact 0.33 2,total_deposits 125 1,trj_file trajectory.xyz 1,relaxation {4 ps} 1,xdeg_lo -3 2,xdeg_lo -3 1,ydeg_lo -3 2,ydeg_lo -3 1,group_deposit TMOS_1 1,dump_file deposited.xyz 2,group_deposit H_1 1,region_lo 400 1,total_deposits 125 2,remove_deposit 0 2,dump_file deposited.xyz 1,impact_type energy 1,delay {0 ps} 1,indices {} 2,impact 0.33 2,region_lo 400 1,xdeg_hi 3 2,impact_type energy 2,delay {0 ps} 2,relaxation {4 ps} 2,trj_file trajectory.xyz 2,indices {} 1,ydeg_hi 3 n 2 2,xdeg_hi 3 2,ydeg_hi 3} -time {500 ps} -controls_list {damping 100 evaporation_freq 500 trajectory_sampling {100 fs} temperature {$T} additional_dump {} time {500 ps} timestep {$tstep} evaporation_region 499 group_thermostat thermoset sampling {10000 samples}} -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,connectedFrom {md-lammps-stage-3757fe57-c087-442b-9fcd-9a0918fcc289 out} in,anchor n} myOutput {out,text out out,connectedTo {} out,anchor s} } } md-lammps-stage-3757fe57-c087-442b-9fcd-9a0918fcc289 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Velocities { Class ::MD::LAMMPS::Stage::Velocities Version 1.2 Id md-lammps-stage-3757fe57-c087-442b-9fcd-9a0918fcc289 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,connectedFrom {md-lammps-stage-205d5d6d-d3fd-4b69-9471-7cc5b0c6e937 out} in,anchor n} myOutput {out,text out out,connectedTo {md-lammps-stage-22d7d3be-223a-49b3-a39f-c5dfb0ff2d2b in} out,anchor s} } } } Connections { md-lammps-stage-3757fe57-c087-442b-9fcd-9a0918fcc289,md-lammps-stage-22d7d3be-223a-49b3-a39f-c5dfb0ff2d2b 1 md-stage-start-9ebcc8fe-1e63-40e9-92a0-a80f4cde4dbd,md-lammps-stage-205d5d6d-d3fd-4b69-9471-7cc5b0c6e937 1 md-lammps-stage-205d5d6d-d3fd-4b69-9471-7cc5b0c6e937,md-lammps-stage-3757fe57-c087-442b-9fcd-9a0918fcc289 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-oval-3a9226d1-00ea-4f22-a505-bce6f767805b ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-3a9226d1-00ea-4f22-a505-bce6f767805b 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-205d5d6d-d3fd-4b69-9471-7cc5b0c6e937} } md-flowchart-rectangle-11bfa690-6936-48cb-8ca8-a8898b7f056f ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-11bfa690-6936-48cb-8ca8-a8898b7f056f 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-3757fe57-c087-442b-9fcd-9a0918fcc289} } md-flowchart-circle1-82484082-1925-4ddb-b66f-5a6364ca5228 ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-82484082-1925-4ddb-b66f-5a6364ca5228 Options {-height 50 -selected 0 -description {} -fill LightBlue -x 110 -width 50 -y 14 -title Start -stage md-stage-start-9ebcc8fe-1e63-40e9-92a0-a80f4cde4dbd} } md-flowchart-rectangle-946d4691-51e8-44e9-8580-6baface71990 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-946d4691-51e8-44e9-8580-6baface71990 Options {-height 238 -selected 0 -description {Time: 500 ps Step: $tstep Depositing species: TMOS_1 H_1 Evaporation region: above 499 Evaporate every 500 steps Applying thermostat to subset: thermoset Temperature: $T; Damping 100 Sampling: 10000 samples Trajectory:100 fs} -fill LightBlue -x 489 -width 160 -y 13 -title Deposition -stage md-lammps-stage-22d7d3be-223a-49b3-a39f-c5dfb0ff2d2b} } } Connections { md-flowchart-oval-3a9226d1-00ea-4f22-a505-bce6f767805b,md-flowchart-rectangle-11bfa690-6936-48cb-8ca8-a8898b7f056f 66 md-flowchart-rectangle-11bfa690-6936-48cb-8ca8-a8898b7f056f,md-flowchart-rectangle-946d4691-51e8-44e9-8580-6baface71990 76 md-flowchart-circle1-82484082-1925-4ddb-b66f-5a6364ca5228,md-flowchart-oval-3a9226d1-00ea-4f22-a505-bce6f767805b 70 } } } } md-stage-start-2f2653de-cbd6-43bb-b0d4-76d143184216 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-2f2653de-cbd6-43bb-b0d4-76d143184216 Options {-description {This flowchart performs a simple deposition simulation of a pre-defined gas-phase atom or molecule onto a surface. Start with a surface slab structure with an atom or a molecule in the vacucum. The atom or the molecule must belong to a subset. The flowchart uses a 'LAMMPS' stage to perform the simulation. Inside the 'LAMMPS' stage are 'Initialize', 'Initialize Velocities', and 'Deposition' stages. Please refer to the documentation or relevant tutorials on the adjustable parameters inside the 'Deposition' stage. The adjustable parameters in the 'Variable' stage are: tstep = 1 fs The time step for the dynamics. T = 300 K The temperature for thermos tatted atoms. } -summary {Simple deposition simulation with MedeA Deposition} -stageid 1 -stdout stdout -master .dialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-stage-variables-19e0769e-f665-4143-a3fc-47e0630d5d50 {} ::MD::Stage::Variables { Class ::MD::Stage::Variables Version 1.2 Id md-stage-variables-19e0769e-f665-4143-a3fc-47e0630d5d50 Options {-data {{tstep 0.2 fs} {T 338 K}} -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } } Connections { md-stage-start-2f2653de-cbd6-43bb-b0d4-76d143184216,md-stage-variables-19e0769e-f665-4143-a3fc-47e0630d5d50 1 md-stage-variables-19e0769e-f665-4143-a3fc-47e0630d5d50,md-lammps-stage-f3b7ac91-9d16-4f89-96d4-75e1ee401c62 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-rectangle-e03727d6-8eba-428c-9fb8-2d3811825173 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-e03727d6-8eba-428c-9fb8-2d3811825173 Options {-height 120 -selected 0 -description {} -fill #e6eb7a -x 107 -width 160 -y 243 -title LAMMPS -stage md-lammps-stage-f3b7ac91-9d16-4f89-96d4-75e1ee401c62} } md-flowchart-oval-1e943b04-d488-4164-96e6-5ac22726af09 ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-1e943b04-d488-4164-96e6-5ac22726af09 Options {-height 120 -selected 0 -description {tstep = 0.2 fs T = 338 K} -fill #e6eb7a -x 110 -width 160 -y 94 -title Variables -stage md-stage-variables-19e0769e-f665-4143-a3fc-47e0630d5d50} } md-flowchart-circle1-312acfa6-a17b-4a01-a738-3562f6692243 ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-312acfa6-a17b-4a01-a738-3562f6692243 Options {-height 50 -selected 0 -description {} -fill #e6eb7a -x 110 -width 50 -y 14 -title Start -stage md-stage-start-2f2653de-cbd6-43bb-b0d4-76d143184216} } } Connections { md-flowchart-oval-1e943b04-d488-4164-96e6-5ac22726af09,md-flowchart-rectangle-e03727d6-8eba-428c-9fb8-2d3811825173 56 md-flowchart-circle1-312acfa6-a17b-4a01-a738-3562f6692243,md-flowchart-oval-1e943b04-d488-4164-96e6-5ac22726af09 60 } } } 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 Si_3x3x3 @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 Spin double 0.0 WyckoffPosition int -1 @end @data 14 {} Si 0.0 {0.1046 0.140989 0.00388751} Si1 1 0.0 -1 14 {} Si 0.0 {0.172475 0.237191 0.0063782} Si2 2 0.0 -1 14 {} Si 0.0 {0.0819604 0.329601 0.00845003} Si3 3 0.0 -1 14 {} Si 0.0 {0.121768 0.0079351 0.00191778} Si4 4 0.0 -1 14 {} Si 0.0 {0.266992 0.16866 0.00900024} Si5 5 0.0 -1 14 {} Si 0.0 {0.0561816 0.242975 0.00116533} Si6 6 0.0 -1 14 {} Si 0.0 {0.160503 0.332142 0.000860422} Si7 7 0.0 -1 14 {} Si 0.0 {0.0236909 0.0730366 0.00706095} Si8 8 0.0 -1 14 {} Si 0.0 {0.0979913 0.177916 0.0142378} Si9 9 0.0 -1 14 {} Si 0.0 {0.183313 0.267164 0.0166424} Si10 10 0.0 -1 14 {} Si 0.0 {0.0882931 0.338609 0.01931} Si11 11 0.0 -1 14 {} Si 0.0 {0.186167 0.0917188 0.0117961} Si12 12 0.0 -1 14 {} Si 0.0 {0.253389 0.165283 0.0188235} Si13 13 0.0 -1 14 {} Si 0.0 {0.00847137 0.254304 0.01175} Si14 14 0.0 -1 14 {} Si 0.0 {0.268405 0.344328 0.0136153} Si15 15 0.0 -1 14 {} Si 0.0 {0.0139807 0.0869302 0.0165023} Si16 16 0.0 -1 14 {} Si 0.0 {0.083985 0.16225 0.0243596} Si17 17 0.0 -1 14 {} Si 0.0 {0.161312 0.255523 0.0270693} Si18 18 0.0 -1 14 {} Si 0.0 {0.0480277 0.296483 0.0292945} Si19 19 0.0 -1 14 {} Si 0.0 {0.169139 0.0844633 0.0216413} Si20 20 0.0 -1 14 {} Si 0.0 {0.278289 0.197486 0.0290091} Si21 21 0.0 -1 14 {} Si 0.0 {0.99979 0.245674 0.0219004} Si22 22 0.0 -1 14 {} Si 0.0 {0.243829 0.328517 0.024031} Si23 23 0.0 -1 14 {} Si 0.0 {0.992793 0.0875697 0.0267211} Si24 24 0.0 -1 14 {} Si 0.0 {0.0621919 0.440943 0.00108481} Si25 25 0.0 -1 14 {} Si 0.0 {0.196406 0.585022 0.00634205} Si26 26 0.0 -1 14 {} Si 0.0 {0.11477 0.663555 0.00933822} Si27 27 0.0 -1 14 {} Si 0.0 {0.263685 0.485352 0.00892753} Si28 28 0.0 -1 14 {} Si 0.0 {0.0682044 0.553315 0.00406601} Si29 29 0.0 -1 14 {} Si 0.0 {0.286084 0.663878 0.00363255} Si30 30 0.0 -1 14 {} Si 0.0 {0.0217537 0.463682 0.00732885} Si31 31 0.0 -1 14 {} Si 0.0 {0.093311 0.49747 0.0141143} Si32 32 0.0 -1 14 {} Si 0.0 {0.174745 0.582678 0.0164846} Si33 33 0.0 -1 14 {} Si 0.0 {0.0973797 0.662054 0.0188804} Si34 34 0.0 -1 14 {} Si 0.0 {0.171421 0.418409 0.0111043} Si35 35 0.0 -1 14 {} Si 0.0 {0.249985 0.506893 0.0191529} Si36 36 0.0 -1 14 {} Si 0.0 {0.018963 0.597866 0.0119707} Si37 37 0.0 -1 14 {} Si 0.0 {0.260496 0.669953 0.0142056} Si38 38 0.0 -1 14 {} Si 0.0 {0.00217674 0.413959 0.0165363} Si39 39 0.0 -1 14 {} Si 0.0 {0.0757544 0.501384 0.0240831} Si40 40 0.0 -1 14 {} Si 0.0 {0.163741 0.585185 0.0268382} Si41 41 0.0 -1 14 {} Si 0.0 {0.0966945 0.673268 0.0302223} Si42 42 0.0 -1 14 {} Si 0.0 {0.170182 0.426856 0.0218728} Si43 43 0.0 -1 14 {} Si 0.0 {0.257288 0.500663 0.0292906} Si44 44 0.0 -1 14 {} Si 0.0 {0.00489157 0.586069 0.0213469} Si45 45 0.0 -1 14 {} Si 0.0 {0.253948 0.671708 0.0244305} Si46 46 0.0 -1 14 {} Si 0.0 {0.0013012 0.418592 0.0268461} Si47 47 0.0 -1 14 {} Si 0.0 {0.114271 0.827285 0.00454845} Si48 48 0.0 -1 14 {} Si 0.0 {0.203827 0.912692 0.00702957} Si49 49 0.0 -1 14 {} Si 0.0 {0.109804 0.995322 0.00957537} Si50 50 0.0 -1 14 {} Si 0.0 {0.231559 0.786252 0.00192397} Si51 51 0.0 -1 14 {} Si 0.0 {0.28559 0.826184 0.00914555} Si52 52 0.0 -1 14 {} Si 0.0 {0.0196969 0.900589 0.00248932} Si53 53 0.0 -1 14 {} Si 0.0 {0.254978 0.987652 0.00385014} Si54 54 0.0 -1 14 {} Si 0.0 {0.0254022 0.747845 0.00730701} Si55 55 0.0 -1 14 {} Si 0.0 {0.0975851 0.834499 0.0141779} Si56 56 0.0 -1 14 {} Si 0.0 {0.177793 0.915478 0.0167695} Si57 57 0.0 -1 14 {} Si 0.0 {0.0913023 0.999333 0.0190142} Si58 58 0.0 -1 14 {} Si 0.0 {0.19133 0.753926 0.0117434} Si59 59 0.0 -1 14 {} Si 0.0 {0.258414 0.832205 0.0193026} Si60 60 0.0 -1 14 {} Si 0.0 {0.0162746 0.919811 0.0119736} Si61 61 0.0 -1 14 {} Si 0.0 {0.257941 0.995402 0.0140133} Si62 62 0.0 -1 14 {} Si 0.0 {0.0148741 0.748169 0.0168493} Si63 63 0.0 -1 14 {} Si 0.0 {0.0731255 0.836118 0.0242909} Si64 64 0.0 -1 14 {} Si 0.0 {0.159822 0.90449 0.0268381} Si65 65 0.0 -1 14 {} Si 0.0 {0.0500397 0.975216 0.0297568} Si66 66 0.0 -1 14 {} Si 0.0 {0.174364 0.744412 0.0215832} Si67 67 0.0 -1 14 {} Si 0.0 {0.241263 0.797792 0.0299853} Si68 68 0.0 -1 14 {} Si 0.0 {0.999498 0.925735 0.0217212} Si69 69 0.0 -1 14 {} Si 0.0 {0.260834 0.992337 0.0246478} Si70 70 0.0 -1 14 {} Si 0.0 {0.00206671 0.747068 0.0271949} Si71 71 0.0 -1 14 {} Si 0.0 {0.405805 0.188388 0.00422676} Si72 72 0.0 -1 14 {} Si 0.0 {0.505778 0.249411 0.00699512} Si73 73 0.0 -1 14 {} Si 0.0 {0.4235 0.345571 0.00903575} Si74 74 0.0 -1 14 {} Si 0.0 {0.539861 0.134016 0.00193686} Si75 75 0.0 -1 14 {} Si 0.0 {0.602159 0.174203 0.00941347} Si76 76 0.0 -1 14 {} Si 0.0 {0.288168 0.298606 0.00400694} Si77 77 0.0 -1 14 {} Si 0.0 {0.599919 0.322323 0.00464405} Si78 78 0.0 -1 14 {} Si 0.0 {0.338954 0.0789911 0.00606535} Si79 79 0.0 -1 14 {} Si 0.0 {0.430674 0.161111 0.0140559} Si80 80 0.0 -1 14 {} Si 0.0 {0.500629 0.258681 0.0164982} Si81 81 0.0 -1 14 {} Si 0.0 {0.418055 0.334595 0.018923} Si82 82 0.0 -1 14 {} Si 0.0 {0.515928 0.0837782 0.0114629} Si83 83 0.0 -1 14 {} Si 0.0 {0.582739 0.172786 0.0188601} Si84 84 0.0 -1 14 {} Si 0.0 {0.35142 0.250977 0.0114867} Si85 85 0.0 -1 14 {} Si 0.0 {0.59797 0.33513 0.0142481} Si86 86 0.0 -1 14 {} Si 0.0 {0.342625 0.0835162 0.0163561} Si87 87 0.0 -1 14 {} Si 0.0 {0.409357 0.156431 0.0234823} Si88 88 0.0 -1 14 {} Si 0.0 {0.502801 0.239483 0.0264952} Si89 89 0.0 -1 14 {} Si 0.0 {0.383581 0.298882 0.0294488} Si90 90 0.0 -1 14 {} Si 0.0 {0.500846 0.0778615 0.0211617} Si91 91 0.0 -1 14 {} Si 0.0 {0.56354 0.125724 0.0292523} Si92 92 0.0 -1 14 {} Si 0.0 {0.334348 0.250015 0.0213267} Si93 93 0.0 -1 14 {} Si 0.0 {0.575292 0.334876 0.0238991} Si94 94 0.0 -1 14 {} Si 0.0 {0.337135 0.0896201 0.0268307} Si95 95 0.0 -1 14 {} Si 0.0 {0.458128 0.489629 0.00382915} Si96 96 0.0 -1 14 {} Si 0.0 {0.53907 0.570172 0.00683498} Si97 97 0.0 -1 14 {} Si 0.0 {0.442534 0.652992 0.00935988} Si98 98 0.0 -1 14 {} Si 0.0 {0.576143 0.438307 0.00160961} Si99 99 0.0 -1 14 {} Si 0.0 {0.613782 0.485021 0.00952375} Si100 100 0.0 -1 14 {} Si 0.0 {0.400159 0.605248 0.00164455} Si101 101 0.0 -1 14 {} Si 0.0 {0.62144 0.64328 0.00374064} Si102 102 0.0 -1 14 {} Si 0.0 {0.345162 0.411462 0.00596634} Si103 103 0.0 -1 14 {} Si 0.0 {0.436306 0.507176 0.0139447} Si104 104 0.0 -1 14 {} Si 0.0 {0.514032 0.589798 0.0169298} Si105 105 0.0 -1 14 {} Si 0.0 {0.424704 0.673406 0.0193331} Si106 106 0.0 -1 14 {} Si 0.0 {0.51414 0.413637 0.0117355} Si107 107 0.0 -1 14 {} Si 0.0 {0.583463 0.504584 0.0195978} Si108 108 0.0 -1 14 {} Si 0.0 {0.349223 0.58096 0.0115255} Si109 109 0.0 -1 14 {} Si 0.0 {0.60107 0.669396 0.0142265} Si110 110 0.0 -1 14 {} Si 0.0 {0.337797 0.424842 0.0162783} Si111 111 0.0 -1 14 {} Si 0.0 {0.418015 0.508406 0.0242649} Si112 112 0.0 -1 14 {} Si 0.0 {0.52795 0.57125 0.0271293} Si113 113 0.0 -1 14 {} Si 0.0 {0.390866 0.599941 0.0289369} Si114 114 0.0 -1 14 {} Si 0.0 {0.489841 0.421192 0.0215766} Si115 115 0.0 -1 14 {} Si 0.0 {0.637497 0.561526 0.0331143} Si116 116 0.0 -1 14 {} Si 0.0 {0.337857 0.587481 0.0217921} Si117 117 0.0 -1 14 {} Si 0.0 {0.582996 0.674713 0.02436} Si118 118 0.0 -1 14 {} Si 0.0 {0.324773 0.405893 0.0267846} Si119 119 0.0 -1 14 {} Si 0.0 {0.440302 0.818613 0.00359177} Si120 120 0.0 -1 14 {} Si 0.0 {0.521935 0.920796 0.00577436} Si121 121 0.0 -1 14 {} Si 0.0 {0.439491 0.00621884 0.00859398} Si122 122 0.0 -1 14 {} Si 0.0 {0.50024 0.699939 0.00181664} Si123 123 0.0 -1 14 {} Si 0.0 {0.601164 0.826172 0.00843161} Si124 124 0.0 -1 14 {} Si 0.0 {0.329401 0.879845 0.00138398} Si125 125 0.0 -1 14 {} Si 0.0 {0.599433 0.00802038 0.00351513} Si126 126 0.0 -1 14 {} Si 0.0 {0.364256 0.74166 0.00655832} Si127 127 0.0 -1 14 {} Si 0.0 {0.424731 0.825515 0.0138821} Si128 128 0.0 -1 14 {} Si 0.0 {0.498505 0.912637 0.0163451} Si129 129 0.0 -1 14 {} Si 0.0 {0.420297 0.995792 0.018812} Si130 130 0.0 -1 14 {} Si 0.0 {0.51935 0.748805 0.0115296} Si131 131 0.0 -1 14 {} Si 0.0 {0.578939 0.830002 0.0187739} Si132 132 0.0 -1 14 {} Si 0.0 {0.358988 0.927178 0.011572} Si133 133 0.0 -1 14 {} Si 0.0 {0.590872 0.992899 0.0137728} Si134 134 0.0 -1 14 {} Si 0.0 {0.339914 0.745411 0.0167118} Si135 135 0.0 -1 14 {} Si 0.0 {0.425358 0.832662 0.0242217} Si136 136 0.0 -1 14 {} Si 0.0 {0.515649 0.930257 0.0265492} Si137 137 0.0 -1 14 {} Si 0.0 {0.436999 0.0150411 0.0290534} Si138 138 0.0 -1 14 {} Si 0.0 {0.503161 0.747667 0.0217267} Si139 139 0.0 -1 14 {} Si 0.0 {0.612084 0.881778 0.0293078} Si140 140 0.0 -1 14 {} Si 0.0 {0.340568 0.916939 0.0216133} Si141 141 0.0 -1 14 {} Si 0.0 {0.582771 0.995921 0.0236512} Si142 142 0.0 -1 14 {} Si 0.0 {0.341183 0.732401 0.0274008} Si143 143 0.0 -1 14 {} Si 0.0 {0.768694 0.164166 0.004226} Si144 144 0.0 -1 14 {} Si 0.0 {0.851155 0.23796 0.00702277} Si145 145 0.0 -1 14 {} Si 0.0 {0.775433 0.325521 0.00961498} Si146 146 0.0 -1 14 {} Si 0.0 {0.827101 0.0474293 0.00255637} Si147 147 0.0 -1 14 {} Si 0.0 {0.930267 0.151868 0.00957714} Si148 148 0.0 -1 14 {} Si 0.0 {0.645067 0.215193 0.00222625} Si149 149 0.0 -1 14 {} Si 0.0 {0.973839 0.283168 0.00522167} Si150 150 0.0 -1 14 {} Si 0.0 {0.675884 0.0841364 0.00684334} Si151 151 0.0 -1 14 {} Si 0.0 {0.758148 0.165874 0.0144119} Si152 152 0.0 -1 14 {} Si 0.0 {0.839227 0.255164 0.0169027} Si153 153 0.0 -1 14 {} Si 0.0 {0.752868 0.330899 0.0196362} Si154 154 0.0 -1 14 {} Si 0.0 {0.841112 0.0746953 0.0119818} Si155 155 0.0 -1 14 {} Si 0.0 {0.920596 0.159665 0.0191512} Si156 156 0.0 -1 14 {} Si 0.0 {0.682731 0.251719 0.0119685} Si157 157 0.0 -1 14 {} Si 0.0 {0.924299 0.336587 0.0142801} Si158 158 0.0 -1 14 {} Si 0.0 {0.663002 0.0798663 0.0163965} Si159 159 0.0 -1 14 {} Si 0.0 {0.750651 0.17394 0.0242536} Si160 160 0.0 -1 14 {} Si 0.0 {0.828905 0.249941 0.0272513} Si161 161 0.0 -1 14 {} Si 0.0 {0.740503 0.347084 0.0310114} Si162 162 0.0 -1 14 {} Si 0.0 {0.822084 0.0910021 0.0215781} Si163 163 0.0 -1 14 {} Si 0.0 {0.934258 0.191181 0.0297488} Si164 164 0.0 -1 14 {} Si 0.0 {0.660669 0.244195 0.021734} Si165 165 0.0 -1 14 {} Si 0.0 {0.918637 0.325 0.0247668} Si166 166 0.0 -1 14 {} Si 0.0 {0.659139 0.0790017 0.0261295} Si167 167 0.0 -1 14 {} Si 0.0 {0.797637 0.484937 0.00389072} Si168 168 0.0 -1 14 {} Si 0.0 {0.853727 0.590023 0.00650551} Si169 169 0.0 -1 14 {} Si 0.0 {0.754957 0.665029 0.00894863} Si170 170 0.0 -1 14 {} Si 0.0 {0.943352 0.411905 0.00373158} Si171 171 0.0 -1 14 {} Si 0.0 {0.921621 0.520821 0.00968053} Si172 172 0.0 -1 14 {} Si 0.0 {0.682435 0.526682 0.00193098} Si173 173 0.0 -1 14 {} Si 0.0 {0.95748 0.665483 0.00445649} Si174 174 0.0 -1 14 {} Si 0.0 {0.700358 0.406354 0.00688416} Si175 175 0.0 -1 14 {} Si 0.0 {0.758937 0.505203 0.0147417} Si176 176 0.0 -1 14 {} Si 0.0 {0.842016 0.5872 0.0170705} Si177 177 0.0 -1 14 {} Si 0.0 {0.748047 0.664196 0.0192801} Si178 178 0.0 -1 14 {} Si 0.0 {0.844666 0.429367 0.0121458} Si179 179 0.0 -1 14 {} Si 0.0 {0.922187 0.494458 0.0191395} Si180 180 0.0 -1 14 {} Si 0.0 {0.678491 0.586832 0.0117588} Si181 181 0.0 -1 14 {} Si 0.0 {0.919835 0.672666 0.0142735} Si182 182 0.0 -1 14 {} Si 0.0 {0.670071 0.425664 0.0171463} Si183 183 0.0 -1 14 {} Si 0.0 {0.759653 0.495599 0.024837} Si184 184 0.0 -1 14 {} Si 0.0 {0.829911 0.604376 0.0265547} Si185 185 0.0 -1 14 {} Si 0.0 {0.749077 0.691163 0.0296276} Si186 186 0.0 -1 14 {} Si 0.0 {0.842161 0.410136 0.0220154} Si187 187 0.0 -1 14 {} Si 0.0 {0.891557 0.513538 0.0295577} Si188 188 0.0 -1 14 {} Si 0.0 {0.67249 0.585883 0.0222289} Si189 189 0.0 -1 14 {} Si 0.0 {0.932901 0.673684 0.0241779} Si190 190 0.0 -1 14 {} Si 0.0 {0.629762 0.446499 0.0272741} Si191 191 0.0 -1 14 {} Si 0.0 {0.786998 0.838717 0.00365496} Si192 192 0.0 -1 14 {} Si 0.0 {0.85019 0.899407 0.00713434} Si193 193 0.0 -1 14 {} Si 0.0 {0.761473 0.998069 0.00898549} Si194 194 0.0 -1 14 {} Si 0.0 {0.917356 0.786485 0.00211603} Si195 195 0.0 -1 14 {} Si 0.0 {0.933304 0.827099 0.00983625} Si196 196 0.0 -1 14 {} Si 0.0 {0.726236 0.962284 0.0021604} Si197 197 0.0 -1 14 {} Si 0.0 {0.942689 0.986671 0.00478367} Si198 198 0.0 -1 14 {} Si 0.0 {0.693663 0.746418 0.00603215} Si199 199 0.0 -1 14 {} Si 0.0 {0.756198 0.836672 0.0140909} Si200 200 0.0 -1 14 {} Si 0.0 {0.838273 0.918147 0.0169174} Si201 201 0.0 -1 14 {} Si 0.0 {0.75021 0.000865168 0.0190802} Si202 202 0.0 -1 14 {} Si 0.0 {0.831747 0.750284 0.0116907} Si203 203 0.0 -1 14 {} Si 0.0 {0.922635 0.837648 0.0192539} Si204 204 0.0 -1 14 {} Si 0.0 {0.669068 0.916751 0.0112225} Si205 205 0.0 -1 14 {} Si 0.0 {0.927539 0.996644 0.014379} Si206 206 0.0 -1 14 {} Si 0.0 {0.673691 0.755844 0.0167025} Si207 207 0.0 -1 14 {} Si 0.0 {0.757839 0.842302 0.0236544} Si208 208 0.0 -1 14 {} Si 0.0 {0.835833 0.919483 0.0264071} Si209 209 0.0 -1 14 {} Si 0.0 {0.733269 0.989882 0.028824} Si210 210 0.0 -1 14 {} Si 0.0 {0.836696 0.748713 0.0215559} Si211 211 0.0 -1 14 {} Si 0.0 {0.915398 0.843137 0.0294001} Si212 212 0.0 -1 14 {} Si 0.0 {0.661553 0.914195 0.0211256} Si213 213 0.0 -1 14 {} Si 0.0 {0.90812 0.00774341 0.024037} Si214 214 0.0 -1 14 {} Si 0.0 {0.674685 0.763157 0.0263752} Si215 215 0.0 -1 14 {} Si 0.0 {0.0671753 0.418466 0.0320699} Si216 216 0.0 -1 8 {} O 0.0 {0.817685 0.756669 0.0293697} O1 217 0.0 -1 8 {} O 0.0 {0.159584 0.35572 0.0300961} O2 218 0.0 -1 8 {} O 0.0 {0.816737 0.463351 0.0285679} O3 219 0.0 -1 8 {} O 0.0 {0.0900503 0.569807 0.0302534} O4 220 0.0 -1 6 {} C 0.0 {0.866146 0.803636 0.0320883} C1 221 0.0 -1 6 {} C 0.0 {0.203782 0.442606 0.0316876} C2 222 0.0 -1 6 {} C 0.0 {0.794202 0.436138 0.0320099} C3 223 0.0 -1 6 {} C 0.0 {0.127664 0.501215 0.032647} C4 224 0.0 -1 1 {} H 0.0 {0.785051 0.295327 0.0290698} H1 225 0.0 -1 1 {} H 0.0 {0.835999 0.846896 0.0331957} H2 226 0.0 -1 1 {} H 0.0 {0.899937 0.768265 0.033389} H3 227 0.0 -1 1 {} H 0.0 {0.138335 0.832952 0.0346751} H4 228 0.0 -1 1 {} H 0.0 {0.239401 0.418182 0.0333167} H5 229 0.0 -1 1 {} H 0.0 {0.973876 0.143728 0.0339713} H6 230 0.0 -1 1 {} H 0.0 {0.727637 0.498859 0.0329211} H7 231 0.0 -1 1 {} H 0.0 {0.822285 0.412142 0.0338087} H8 232 0.0 -1 1 {} H 0.0 {0.947751 0.463703 0.0281507} H9 233 0.0 -1 1 {} H 0.0 {0.220897 0.0402373 0.0231867} H10 234 0.0 -1 1 {} H 0.0 {0.12449 0.526839 0.0345858} H11 235 0.0 -1 1 {} H 0.0 {0.455078 0.403077 0.862809} H12 236 0.0 -1 14 {} Si 0.0 {0.75135 0.0744103 0.0334034} Si217 237 0.0 -1 8 {} O 0.0 {0.586839 0.607835 0.0297271} O5 238 0.0 -1 8 {} O 0.0 {0.153097 0.687297 0.188685} O6 239 0.0 -1 8 {} O 0.0 {0.551979 0.518791 0.53617} O7 240 0.0 -1 8 {} O 0.0 {0.10003 0.810876 0.0332931} O8 241 0.0 -1 6 {} C 0.0 {0.660784 0.662606 0.0317049} C5 242 0.0 -1 6 {} C 0.0 {0.688189 0.154006 0.0328329} C6 243 0.0 -1 6 {} C 0.0 {0.595304 0.128277 0.0324186} C7 244 0.0 -1 6 {} C 0.0 {0.171066 0.74025 0.0319628} C8 245 0.0 -1 1 {} H 0.0 {0.642136 0.823219 0.0277814} H13 246 0.0 -1 1 {} H 0.0 {0.637912 0.708369 0.0329237} H14 247 0.0 -1 1 {} H 0.0 {0.0586953 0.77074 0.0341142} H15 248 0.0 -1 1 {} H 0.0 {0.715547 0.209616 0.0323141} H16 249 0.0 -1 1 {} H 0.0 {0.518168 0.515725 0.534973} H17 250 0.0 -1 1 {} H 0.0 {0.500828 0.068582 0.0292229} H18 251 0.0 -1 1 {} H 0.0 {0.554506 0.139776 0.0339624} H19 252 0.0 -1 1 {} H 0.0 {0.842416 0.127335 0.0334887} H20 253 0.0 -1 1 {} H 0.0 {0.36879 0.458313 0.025512} H21 254 0.0 -1 1 {} H 0.0 {0.381259 0.781329 0.0259075} H22 255 0.0 -1 1 {} H 0.0 {0.199729 0.706075 0.0335537} H23 256 0.0 -1 1 {} H 0.0 {0.202357 0.853194 0.0284522} H24 257 0.0 -1 14 {} Si 0.0 {0.0546565 0.96501 0.039783} Si218 258 0.0 -1 8 {} O 0.0 {0.0771794 0.0712593 0.0298575} O9 259 0.0 -1 8 {} O 0.0 {0.105703 0.889668 0.0412948} O10 260 0.0 -1 8 {} O 0.0 {0.792508 0.737206 0.125064} O11 261 0.0 -1 8 {} O 0.0 {0.0024164 0.910451 0.0376555} O12 262 0.0 -1 6 {} C 0.0 {0.0758255 0.0121146 0.032819} C9 263 0.0 -1 6 {} C 0.0 {0.194018 0.913558 0.0397455} C10 264 0.0 -1 6 {} C 0.0 {0.742499 0.801801 0.122967} C11 265 0.0 -1 6 {} C 0.0 {0.0388108 0.0685929 0.0404476} C12 266 0.0 -1 1 {} H 0.0 {0.13447 0.980993 0.033425} H25 267 0.0 -1 1 {} H 0.0 {0.747289 0.754044 0.297115} H26 268 0.0 -1 1 {} H 0.0 {0.0267634 0.0202048 0.0341018} H27 269 0.0 -1 1 {} H 0.0 {0.232204 0.95204 0.0409789} H28 270 0.0 -1 1 {} H 0.0 {0.17706 0.930523 0.0376936} H29 271 0.0 -1 1 {} H 0.0 {0.220928 0.859634 0.0401884} H30 272 0.0 -1 1 {} H 0.0 {0.681573 0.797882 0.122661} H31 273 0.0 -1 1 {} H 0.0 {0.76668 0.786278 0.121039} H32 274 0.0 -1 1 {} H 0.0 {0.75862 0.853143 0.123832} H33 275 0.0 -1 1 {} H 0.0 {0.0120433 0.0859492 0.0421123} H34 276 0.0 -1 1 {} H 0.0 {0.789976 0.694447 0.123953} H35 277 0.0 -1 1 {} H 0.0 {0.0638343 0.106999 0.0387846} H36 278 0.0 -1 14 {} Si 0.0 {0.134638 0.0524819 0.609796} Si219 279 0.0 -1 8 {} O 0.0 {0.353971 0.737667 0.0887387} O13 280 0.0 -1 8 {} O 0.0 {0.273154 0.0231209 0.117915} O14 281 0.0 -1 8 {} O 0.0 {0.267513 0.472683 0.636205} O15 282 0.0 -1 8 {} O 0.0 {0.841201 0.932205 0.661167} O16 283 0.0 -1 6 {} C 0.0 {0.332779 0.871976 0.57244} C13 284 0.0 -1 6 {} C 0.0 {0.282669 0.0809565 0.116739} C14 285 0.0 -1 6 {} C 0.0 {0.233612 0.447607 0.634546} C15 286 0.0 -1 6 {} C 0.0 {0.301036 0.49398 0.637802} C16 287 0.0 -1 1 {} H 0.0 {0.297299 0.850173 0.574335} H37 288 0.0 -1 1 {} H 0.0 {0.744564 0.277269 0.351293} H38 289 0.0 -1 1 {} H 0.0 {0.423936 0.727738 0.08843} H39 290 0.0 -1 1 {} H 0.0 {0.884058 0.104526 0.16853} H40 291 0.0 -1 1 {} H 0.0 {0.463647 0.345552 0.0330683} H41 292 0.0 -1 1 {} H 0.0 {0.23489 0.134112 0.116187} H42 293 0.0 -1 1 {} H 0.0 {0.331034 0.797129 0.0891669} H43 294 0.0 -1 1 {} H 0.0 {0.216611 0.40494 0.632711} H44 295 0.0 -1 1 {} H 0.0 {0.465199 0.546558 0.916738} H45 296 0.0 -1 1 {} H 0.0 {0.257763 0.622855 0.852798} H46 297 0.0 -1 1 {} H 0.0 {0.211154 0.653792 0.188013} H47 298 0.0 -1 1 {} H 0.0 {0.316716 0.483749 0.640003} H48 299 0.0 -1 14 {} Si 0.0 {0.790988 0.264092 0.597101} Si220 300 0.0 -1 8 {} O 0.0 {0.802911 0.2417 0.594031} O17 301 0.0 -1 8 {} O 0.0 {0.800723 0.403067 0.596329} O18 302 0.0 -1 8 {} O 0.0 {0.86399 0.193757 0.378984} O19 303 0.0 -1 8 {} O 0.0 {0.596311 0.830951 0.264515} O20 304 0.0 -1 6 {} C 0.0 {0.40858 0.308949 0.0331122} C17 305 0.0 -1 6 {} C 0.0 {0.840508 0.167587 0.596858} C18 306 0.0 -1 6 {} C 0.0 {0.916652 0.251527 0.378937} C19 307 0.0 -1 6 {} C 0.0 {0.852448 0.321615 0.595221} C20 308 0.0 -1 1 {} H 0.0 {0.454272 0.201437 0.0250089} H49 309 0.0 -1 1 {} H 0.0 {0.416903 0.249911 0.033818} H50 310 0.0 -1 1 {} H 0.0 {0.381959 0.362806 0.0340662} H51 311 0.0 -1 1 {} H 0.0 {0.581574 0.846172 0.263259} H52 312 0.0 -1 1 {} H 0.0 {0.808177 0.113267 0.597121} H53 313 0.0 -1 1 {} H 0.0 {0.906559 0.16808 0.596713} H54 314 0.0 -1 1 {} H 0.0 {0.94727 0.268115 0.380617} H55 315 0.0 -1 1 {} H 0.0 {0.942318 0.276764 0.377123} H56 316 0.0 -1 1 {} H 0.0 {0.089939 0.0867535 0.617584} H57 317 0.0 -1 1 {} H 0.0 {0.919345 0.322329 0.595183} H58 318 0.0 -1 1 {} H 0.0 {0.768905 0.422877 0.594761} H59 319 0.0 -1 1 {} H 0.0 {0.193796 0.859858 0.821289} H60 320 0.0 -1 14 {} Si 0.0 {0.575597 0.438149 0.0381121} Si221 321 0.0 -1 8 {} O 0.0 {0.767897 0.551703 0.0424413} O21 322 0.0 -1 8 {} O 0.0 {0.66346 0.488769 0.038165} O22 323 0.0 -1 8 {} O 0.0 {0.511779 0.43465 0.0407008} O23 324 0.0 -1 8 {} O 0.0 {0.229926 0.854037 0.548772} O24 325 0.0 -1 6 {} C 0.0 {0.588019 0.475312 0.0585041} C21 326 0.0 -1 6 {} C 0.0 {0.666525 0.384364 0.03735} C22 327 0.0 -1 6 {} C 0.0 {0.602288 0.554083 0.0362084} C23 328 0.0 -1 6 {} C 0.0 {0.607468 0.691967 0.821463} C24 329 0.0 -1 1 {} H 0.0 {0.60966 0.770311 0.265179} H61 330 0.0 -1 1 {} H 0.0 {0.864912 0.429116 0.158176} H62 331 0.0 -1 1 {} H 0.0 {0.654829 0.483724 0.0589267} H63 332 0.0 -1 1 {} H 0.0 {0.687496 0.342951 0.038922} H64 333 0.0 -1 1 {} H 0.0 {0.672798 0.374746 0.0353472} H65 334 0.0 -1 1 {} H 0.0 {0.673784 0.935452 0.0291124} H66 335 0.0 -1 1 {} H 0.0 {0.807158 0.56457 0.0410772} H67 336 0.0 -1 1 {} H 0.0 {0.549766 0.432601 0.0421355} H68 337 0.0 -1 1 {} H 0.0 {0.571751 0.606098 0.0369487} H69 338 0.0 -1 1 {} H 0.0 {0.59922 0.670446 0.819544} H70 339 0.0 -1 1 {} H 0.0 {0.569321 0.662921 0.822799} H71 340 0.0 -1 1 {} H 0.0 {0.607318 0.754317 0.82134} H72 341 0.0 -1 14 {} Si 0.0 {0.0688675 0.40961 0.43972} Si222 342 0.0 -1 8 {} O 0.0 {0.141208 0.482512 0.438397} O25 343 0.0 -1 8 {} O 0.0 {0.55959 0.381853 0.0278319} O26 344 0.0 -1 8 {} O 0.0 {0.0395577 0.372683 0.436938} O27 345 0.0 -1 8 {} O 0.0 {0.563732 0.793711 0.384283} O28 346 0.0 -1 6 {} C 0.0 {0.00889515 0.438372 0.442068} C25 347 0.0 -1 6 {} C 0.0 {0.638585 0.381692 0.0302937} C26 348 0.0 -1 6 {} C 0.0 {0.923836 0.175674 0.0331883} C27 349 0.0 -1 6 {} C 0.0 {0.34335 0.0109201 0.158913} C28 350 0.0 -1 1 {} H 0.0 {0.957654 0.395801 0.442717} H73 351 0.0 -1 1 {} H 0.0 {0.038629 0.487774 0.443867} H74 352 0.0 -1 1 {} H 0.0 {0.197313 0.44797 0.438901} H75 353 0.0 -1 1 {} H 0.0 {0.719893 0.542388 0.041443} H76 354 0.0 -1 1 {} H 0.0 {0.139383 0.0666072 0.768092} H77 355 0.0 -1 1 {} H 0.0 {0.615088 0.405818 0.0320999} H78 356 0.0 -1 1 {} H 0.0 {0.0516963 0.406722 0.43554} H79 357 0.0 -1 1 {} H 0.0 {0.925206 0.23445 0.0342528} H80 358 0.0 -1 1 {} H 0.0 {0.826231 0.96032 0.659388} H81 359 0.0 -1 1 {} H 0.0 {0.353781 0.0119389 0.156734} H82 360 0.0 -1 1 {} H 0.0 {0.393859 0.972529 0.159689} H83 361 0.0 -1 1 {} H 0.0 {0.482173 0.510047 0.917808} H84 362 0.0 -1 14 {} Si 0.0 {0.545372 0.522783 0.235518} Si223 363 0.0 -1 8 {} O 0.0 {0.462029 0.565956 0.233928} O29 364 0.0 -1 8 {} O 0.0 {0.543184 0.574388 0.238149} O30 365 0.0 -1 8 {} O 0.0 {0.592145 0.57871 0.233587} O31 366 0.0 -1 8 {} O 0.0 {0.424175 0.336939 0.0840633} O32 367 0.0 -1 6 {} C 0.0 {0.522163 0.381253 0.234943} C29 368 0.0 -1 6 {} C 0.0 {0.59844 0.631288 0.240058} C30 369 0.0 -1 6 {} C 0.0 {0.687658 0.557777 0.234586} C31 370 0.0 -1 6 {} C 0.0 {0.462019 0.308787 0.0861184} C32 371 0.0 -1 1 {} H 0.0 {0.475983 0.37733 0.236383} H85 372 0.0 -1 1 {} H 0.0 {0.584114 0.364329 0.235444} H86 373 0.0 -1 1 {} H 0.0 {0.507604 0.384276 0.232943} H87 374 0.0 -1 1 {} H 0.0 {0.584498 0.585661 0.241673} H88 375 0.0 -1 1 {} H 0.0 {0.57887 0.687161 0.24067} H89 376 0.0 -1 1 {} H 0.0 {0.666673 0.630614 0.24012} H90 377 0.0 -1 1 {} H 0.0 {0.71254 0.616349 0.235155} H91 378 0.0 -1 1 {} H 0.0 {0.704055 0.547677 0.232627} H92 379 0.0 -1 1 {} H 0.0 {0.715012 0.504619 0.235943} H93 380 0.0 -1 1 {} H 0.0 {0.0459631 0.589834 0.471352} H94 381 0.0 -1 1 {} H 0.0 {0.471805 0.335904 0.0884665} H95 382 0.0 -1 1 {} H 0.0 {0.469786 0.238574 0.0860787} H96 383 0.0 -1 14 {} Si 0.0 {0.715498 0.190857 0.671003} Si224 384 0.0 -1 8 {} O 0.0 {0.627164 0.162376 0.670087} O33 385 0.0 -1 8 {} O 0.0 {0.798971 0.369662 0.34831} O34 386 0.0 -1 8 {} O 0.0 {0.0686799 0.543685 0.470931} O35 387 0.0 -1 8 {} O 0.0 {0.637169 0.653181 0.106332} O36 388 0.0 -1 6 {} C 0.0 {0.704029 0.313932 0.670757} C33 389 0.0 -1 6 {} C 0.0 {0.763195 0.296206 0.348824} C34 390 0.0 -1 6 {} C 0.0 {0.780457 0.164683 0.673154} C35 391 0.0 -1 6 {} C 0.0 {0.613794 0.747106 0.107893} C36 392 0.0 -1 1 {} H 0.0 {0.653695 0.333435 0.671948} H97 393 0.0 -1 1 {} H 0.0 {0.686577 0.307207 0.668955} H98 394 0.0 -1 1 {} H 0.0 {0.755197 0.352036 0.669478} H99 395 0.0 -1 1 {} H 0.0 {0.222451 0.795941 0.549345} H100 396 0.0 -1 1 {} H 0.0 {0.464113 0.997524 0.361876} H101 397 0.0 -1 1 {} H 0.0 {0.48194 0.969071 0.362782} H102 398 0.0 -1 1 {} H 0.0 {0.727713 0.051822 0.67389} H103 399 0.0 -1 1 {} H 0.0 {0.618906 0.615961 0.107451} H104 400 0.0 -1 1 {} H 0.0 {0.830053 0.145249 0.672283} H105 401 0.0 -1 1 {} H 0.0 {0.617755 0.729045 0.109718} H106 402 0.0 -1 1 {} H 0.0 {0.556247 0.77245 0.10685} H107 403 0.0 -1 1 {} H 0.0 {0.655572 0.792905 0.107691} H108 404 0.0 -1 14 {} Si 0.0 {0.172713 0.0823024 0.66051} Si225 405 0.0 -1 8 {} O 0.0 {0.198629 0.101403 0.657469} O37 406 0.0 -1 8 {} O 0.0 {0.260164 0.125707 0.661629} O38 407 0.0 -1 8 {} O 0.0 {0.104836 0.929946 0.658428} O39 408 0.0 -1 8 {} O 0.0 {0.780024 0.0683911 0.677671} O40 409 0.0 -1 6 {} C 0.0 {0.184927 0.0480821 0.654488} C37 410 0.0 -1 6 {} C 0.0 {0.211477 0.177801 0.66414} C38 411 0.0 -1 6 {} C 0.0 {0.120092 0.997783 0.661179} C39 412 0.0 -1 6 {} C 0.0 {0.742109 0.103602 0.674727} C40 413 0.0 -1 1 {} H 0.0 {0.170743 0.0734215 0.652254} H109 414 0.0 -1 1 {} H 0.0 {0.14718 0.997426 0.655091} H110 415 0.0 -1 1 {} H 0.0 {0.239904 0.0113779 0.654393} H111 416 0.0 -1 1 {} H 0.0 {0.254926 0.224814 0.664161} H112 417 0.0 -1 1 {} H 0.0 {0.210508 0.136081 0.665474} H113 418 0.0 -1 1 {} H 0.0 {0.144985 0.194306 0.663372} H114 419 0.0 -1 1 {} H 0.0 {0.0502726 0.912847 0.658674} H115 420 0.0 -1 1 {} H 0.0 {0.0517617 0.0146643 0.662096} H116 421 0.0 -1 1 {} H 0.0 {0.165227 0.970999 0.662259} H117 422 0.0 -1 1 {} H 0.0 {0.68001 0.119149 0.675238} H118 423 0.0 -1 1 {} H 0.0 {0.0207993 0.526427 0.469704} H119 424 0.0 -1 1 {} H 0.0 {0.738129 0.0422314 0.67806} H120 425 0.0 -1 14 {} Si 0.0 {0.64836 0.728428 0.727396} Si226 426 0.0 -1 8 {} O 0.0 {0.592966 0.767837 0.732161} O41 427 0.0 -1 8 {} O 0.0 {0.642217 0.781688 0.724813} O42 428 0.0 -1 8 {} O 0.0 {0.624762 0.129543 0.797859} O43 429 0.0 -1 8 {} O 0.0 {0.452457 0.958095 0.664616} O44 430 0.0 -1 6 {} C 0.0 {0.601813 0.795029 0.729572} C41 431 0.0 -1 6 {} C 0.0 {0.755216 0.61554 0.729593} C42 432 0.0 -1 6 {} C 0.0 {0.659368 0.635057 0.728945} C43 433 0.0 -1 6 {} C 0.0 {0.372085 0.00658906 0.663388} C44 434 0.0 -1 1 {} H 0.0 {0.632525 0.850866 0.728947} H121 435 0.0 -1 1 {} H 0.0 {0.597552 0.140976 0.796562} H122 436 0.0 -1 1 {} H 0.0 {0.649806 0.14419 0.79958} H123 437 0.0 -1 1 {} H 0.0 {0.749889 0.638588 0.7319} H124 438 0.0 -1 1 {} H 0.0 {0.807679 0.657818 0.729374} H125 439 0.0 -1 1 {} H 0.0 {0.781666 0.560784 0.730209} H126 440 0.0 -1 1 {} H 0.0 {0.489598 0.96344 0.663132} H127 441 0.0 -1 1 {} H 0.0 {0.614906 0.645933 0.73066} H128 442 0.0 -1 1 {} H 0.0 {0.643208 0.593719 0.727439} H129 443 0.0 -1 1 {} H 0.0 {0.389593 0.0612841 0.662353} H130 444 0.0 -1 1 {} H 0.0 {0.31218 0.0233884 0.66434} H131 445 0.0 -1 1 {} H 0.0 {0.339727 0.966043 0.662069} H132 446 0.0 -1 14 {} Si 0.0 {0.106495 0.279864 0.609047} Si227 447 0.0 -1 8 {} O 0.0 {0.143087 0.178129 0.607304} O45 448 0.0 -1 8 {} O 0.0 {0.114742 0.110958 0.619191} O46 449 0.0 -1 8 {} O 0.0 {0.170775 0.0930435 0.612436} O47 450 0.0 -1 8 {} O 0.0 {0.138586 0.289281 0.611773} O48 451 0.0 -1 6 {} C 0.0 {0.0746731 0.249594 0.605961} C45 452 0.0 -1 6 {} C 0.0 {0.215961 0.97411 0.61} C46 453 0.0 -1 6 {} C 0.0 {0.0723348 0.101631 0.607431} C47 454 0.0 -1 6 {} C 0.0 {0.0356428 0.297048 0.612491} C48 455 0.0 -1 1 {} H 0.0 {0.106595 0.250201 0.604028} H133 456 0.0 -1 1 {} H 0.0 {0.196879 0.147243 0.612253} H134 457 0.0 -1 1 {} H 0.0 {0.0080097 0.246052 0.605878} H135 458 0.0 -1 1 {} H 0.0 {0.255937 0.960868 0.607723} H136 459 0.0 -1 1 {} H 0.0 {0.115038 0.0595524 0.620446} H137 460 0.0 -1 1 {} H 0.0 {0.216333 0.898539 0.610697} H138 461 0.0 -1 1 {} H 0.0 {0.260764 0.981357 0.611635} H139 462 0.0 -1 1 {} H 0.0 {0.0117596 0.141445 0.608736} H140 463 0.0 -1 1 {} H 0.0 {0.0345418 0.0534954 0.606533} H141 464 0.0 -1 1 {} H 0.0 {0.00846749 0.358054 0.612316} H142 465 0.0 -1 1 {} H 0.0 {0.0339168 0.284271 0.614703} H143 466 0.0 -1 1 {} H 0.0 {0.994634 0.260495 0.611116} H144 467 0.0 -1 14 {} Si 0.0 {0.882263 0.224122 0.445686} Si228 468 0.0 -1 8 {} O 0.0 {0.872096 0.190421 0.442886} O49 469 0.0 -1 8 {} O 0.0 {0.831863 0.154382 0.447243} O50 470 0.0 -1 8 {} O 0.0 {0.593069 0.563428 0.201185} O51 471 0.0 -1 8 {} O 0.0 {0.804816 0.267502 0.446379} O52 472 0.0 -1 6 {} C 0.0 {0.969914 0.19535 0.441717} C49 473 0.0 -1 6 {} C 0.0 {0.885985 0.129189 0.45005} C50 474 0.0 -1 6 {} C 0.0 {0.585593 0.626465 0.199525} C51 475 0.0 -1 6 {} C 0.0 {0.711293 0.238565 0.445346} C52 476 0.0 -1 1 {} H 0.0 {0.938692 0.182778 0.439785} H145 477 0.0 -1 1 {} H 0.0 {0.016975 0.146063 0.441651} H146 478 0.0 -1 1 {} H 0.0 {0.000636332 0.25435 0.441647} H147 479 0.0 -1 1 {} H 0.0 {0.948252 0.166155 0.449744} H148 480 0.0 -1 1 {} H 0.0 {0.88456 0.0672508 0.449847} H149 481 0.0 -1 1 {} H 0.0 {0.853713 0.128365 0.452036} H150 482 0.0 -1 1 {} H 0.0 {0.631282 0.651196 0.198178} H151 483 0.0 -1 1 {} H 0.0 {0.51259 0.640836 0.199561} H152 484 0.0 -1 1 {} H 0.0 {0.546966 0.488869 0.537585} H153 485 0.0 -1 1 {} H 0.0 {0.670635 0.279733 0.445903} H154 486 0.0 -1 1 {} H 0.0 {0.68809 0.194172 0.44687} H155 487 0.0 -1 1 {} H 0.0 {0.701782 0.214548 0.443146} H156 488 0.0 -1 14 {} Si 0.0 {0.175867 0.694182 0.854681} Si229 489 0.0 -1 8 {} O 0.0 {0.0874206 0.666526 0.853571} O53 490 0.0 -1 8 {} O 0.0 {0.236644 0.750567 0.733027} O54 491 0.0 -1 8 {} O 0.0 {0.120118 0.0961854 0.766552} O55 492 0.0 -1 8 {} O 0.0 {0.247337 0.630796 0.854771} O56 493 0.0 -1 6 {} C 0.0 {0.225452 0.986697 0.864411} C53 494 0.0 -1 6 {} C 0.0 {0.17497 0.708778 0.735196} C54 495 0.0 -1 6 {} C 0.0 {0.121416 0.182861 0.767218} C55 496 0.0 -1 6 {} C 0.0 {0.0535766 0.573429 0.854956} C56 497 0.0 -1 1 {} H 0.0 {0.209871 0.9264 0.865272} H157 498 0.0 -1 1 {} H 0.0 {0.282945 0.00327837 0.863813} H158 499 0.0 -1 1 {} H 0.0 {0.205035 0.0371039 0.865739} H159 500 0.0 -1 1 {} H 0.0 {0.173562 0.731307 0.737231} H160 501 0.0 -1 1 {} H 0.0 {0.163757 0.645853 0.73519} H161 502 0.0 -1 1 {} H 0.0 {0.121782 0.764623 0.734925} H162 503 0.0 -1 1 {} H 0.0 {0.170493 0.200112 0.768271} H163 504 0.0 -1 1 {} H 0.0 {0.0668395 0.227705 0.766724} H164 505 0.0 -1 1 {} H 0.0 {0.570825 0.764303 0.382438} H165 506 0.0 -1 1 {} H 0.0 {0.0685858 0.499691 0.853638} H166 507 0.0 -1 1 {} H 0.0 {0.986014 0.209389 0.695683} H167 508 0.0 -1 1 {} H 0.0 {0.100945 0.519245 0.855982} H168 509 0.0 -1 14 {} Si 0.0 {0.328422 0.336568 0.670465} Si230 510 0.0 -1 8 {} O 0.0 {0.386654 0.269294 0.670112} O57 511 0.0 -1 8 {} O 0.0 {0.247994 0.291645 0.670152} O58 512 0.0 -1 8 {} O 0.0 {0.381133 0.55694 0.677134} O59 513 0.0 -1 8 {} O 0.0 {0.314713 0.370994 0.66773} O60 514 0.0 -1 6 {} C 0.0 {0.394804 0.216577 0.667136} C57 515 0.0 -1 6 {} C 0.0 {0.198756 0.265151 0.673003} C58 516 0.0 -1 6 {} C 0.0 {0.336807 0.493378 0.676064} C59 517 0.0 -1 6 {} C 0.0 {0.328205 0.476971 0.668026} C60 518 0.0 -1 1 {} H 0.0 {0.450977 0.215719 0.666043} H169 519 0.0 -1 1 {} H 0.0 {0.35172 0.221479 0.665506} H170 520 0.0 -1 1 {} H 0.0 {0.38343 0.159583 0.668045} H171 521 0.0 -1 1 {} H 0.0 {0.225102 0.289651 0.674701} H172 522 0.0 -1 1 {} H 0.0 {0.199427 0.208933 0.673385} H173 523 0.0 -1 1 {} H 0.0 {0.131518 0.288811 0.672889} H174 524 0.0 -1 1 {} H 0.0 {0.939072 0.282997 0.694717} H175 525 0.0 -1 1 {} H 0.0 {0.298058 0.44729 0.677162} H176 526 0.0 -1 1 {} H 0.0 {0.351366 0.446345 0.674434} H177 527 0.0 -1 1 {} H 0.0 {0.354905 0.506315 0.66956} H178 528 0.0 -1 1 {} H 0.0 {0.271087 0.502421 0.667645} H179 529 0.0 -1 1 {} H 0.0 {0.360673 0.477249 0.666207} H180 530 0.0 -1 14 {} Si 0.0 {0.994958 0.616633 0.857263} Si231 531 0.0 -1 8 {} O 0.0 {0.998451 0.265468 0.694776} O61 532 0.0 -1 8 {} O 0.0 {0.964135 0.0653939 0.734054} O62 533 0.0 -1 8 {} O 0.0 {0.122014 0.975425 0.924778} O63 534 0.0 -1 8 {} O 0.0 {0.905705 0.609627 0.858263} O64 535 0.0 -1 6 {} C 0.0 {0.0435683 0.89656 0.626018} C61 536 0.0 -1 6 {} C 0.0 {0.170112 0.776083 0.856535} C62 537 0.0 -1 6 {} C 0.0 {0.122084 0.882825 0.925873} C63 538 0.0 -1 6 {} C 0.0 {0.973498 0.660727 0.860251} C64 539 0.0 -1 1 {} H 0.0 {0.0424041 0.896501 0.623856} H181 540 0.0 -1 1 {} H 0.0 {0.081527 0.944717 0.626949} H182 541 0.0 -1 1 {} H 0.0 {0.0176863 0.847777 0.627156} H183 542 0.0 -1 1 {} H 0.0 {0.979109 0.0530532 0.732195} H184 543 0.0 -1 1 {} H 0.0 {0.198967 0.831736 0.855882} H185 544 0.0 -1 1 {} H 0.0 {0.0985833 0.807954 0.856824} H186 545 0.0 -1 1 {} H 0.0 {0.124721 0.876344 0.928272} H187 546 0.0 -1 1 {} H 0.0 {0.186062 0.857281 0.925091} H188 547 0.0 -1 1 {} H 0.0 {0.0764718 0.84617 0.925212} H189 548 0.0 -1 1 {} H 0.0 {0.971269 0.609221 0.861528} H190 549 0.0 -1 1 {} H 0.0 {0.941032 0.718685 0.860241} H191 550 0.0 -1 1 {} H 0.0 {0.22299 0.824071 0.733414} H192 551 0.0 -1 14 {} Si 0.0 {0.157059 0.423982 0.815022} Si232 552 0.0 -1 8 {} O 0.0 {0.142045 0.311286 0.815877} O65 553 0.0 -1 8 {} O 0.0 {0.185134 0.486133 0.817169} O66 554 0.0 -1 8 {} O 0.0 {0.0654628 0.45252 0.815881} O67 555 0.0 -1 8 {} O 0.0 {0.0971768 0.424667 0.812483} O68 556 0.0 -1 6 {} C 0.0 {0.100931 0.284937 0.81871} C65 557 0.0 -1 6 {} C 0.0 {0.27849 0.513953 0.817897} C66 558 0.0 -1 6 {} C 0.0 {0.0210136 0.532474 0.817339} C67 559 0.0 -1 6 {} C 0.0 {0.105315 0.357791 0.809894} C68 560 0.0 -1 1 {} H 0.0 {0.109427 0.207473 0.818571} H193 561 0.0 -1 1 {} H 0.0 {0.0802943 0.340871 0.81971} H194 562 0.0 -1 1 {} H 0.0 {0.0348015 0.246447 0.818446} H195 563 0.0 -1 1 {} H 0.0 {0.324518 0.474514 0.816781} H196 564 0.0 -1 1 {} H 0.0 {0.298999 0.493461 0.820034} H197 565 0.0 -1 1 {} H 0.0 {0.285838 0.579793 0.817942} H198 566 0.0 -1 1 {} H 0.0 {0.0703285 0.570862 0.8182} H199 567 0.0 -1 1 {} H 0.0 {0.994331 0.508625 0.819146} H200 568 0.0 -1 1 {} H 0.0 {0.981511 0.569113 0.816088} H201 569 0.0 -1 1 {} H 0.0 {0.0797864 0.299401 0.810793} H202 570 0.0 -1 1 {} H 0.0 {0.166194 0.341629 0.809807} H203 571 0.0 -1 1 {} H 0.0 {0.081782 0.38365 0.808024} H204 572 0.0 -1 14 {} Si 0.0 {0.527138 0.796455 0.791957} Si233 573 0.0 -1 8 {} O 0.0 {0.396418 0.949116 0.757991} O69 574 0.0 -1 8 {} O 0.0 {0.578253 0.869209 0.792266} O70 575 0.0 -1 8 {} O 0.0 {0.438446 0.829767 0.792058} O71 576 0.0 -1 8 {} O 0.0 {0.538765 0.771817 0.789075} O72 577 0.0 -1 6 {} C 0.0 {0.43171 0.993898 0.756273} C69 578 0.0 -1 6 {} C 0.0 {0.544473 0.959044 0.793636} C70 579 0.0 -1 6 {} C 0.0 {0.383167 0.772982 0.794208} C71 580 0.0 -1 6 {} C 0.0 {0.581432 0.691484 0.787993} C72 581 0.0 -1 1 {} H 0.0 {0.58235 0.807527 0.72479} H205 582 0.0 -1 1 {} H 0.0 {0.49632 0.0341414 0.756621} H206 583 0.0 -1 1 {} H 0.0 {0.442359 0.991138 0.754195} H207 584 0.0 -1 1 {} H 0.0 {0.59642 0.973443 0.794803} H208 585 0.0 -1 1 {} H 0.0 {0.487434 0.971781 0.794905} H209 586 0.0 -1 1 {} H 0.0 {0.537361 0.989846 0.79167} H210 587 0.0 -1 1 {} H 0.0 {0.344815 0.74264 0.792736} H211 588 0.0 -1 1 {} H 0.0 {0.359744 0.817434 0.795724} H212 589 0.0 -1 1 {} H 0.0 {0.408969 0.715431 0.794838} H213 590 0.0 -1 1 {} H 0.0 {0.521802 0.649197 0.788326} H214 591 0.0 -1 1 {} H 0.0 {0.635774 0.661588 0.788601} H215 592 0.0 -1 1 {} H 0.0 {0.573259 0.708127 0.785907} H216 593 0.0 -1 14 {} Si 0.0 {0.596732 0.513144 0.863674} Si234 594 0.0 -1 8 {} O 0.0 {0.470556 0.463297 0.864656} O73 595 0.0 -1 8 {} O 0.0 {0.624703 0.587721 0.861856} O74 596 0.0 -1 8 {} O 0.0 {0.670802 0.460045 0.863932} O75 597 0.0 -1 8 {} O 0.0 {0.615588 0.559742 0.866225} O76 598 0.0 -1 6 {} C 0.0 {0.455415 0.381092 0.866087} C73 599 0.0 -1 6 {} C 0.0 {0.703699 0.577643 0.859662} C74 600 0.0 -1 6 {} C 0.0 {0.694168 0.389523 0.861601} C75 601 0.0 -1 6 {} C 0.0 {0.640325 0.504856 0.868972} C76 602 0.0 -1 1 {} H 0.0 {0.504023 0.347477 0.865347} H217 603 0.0 -1 1 {} H 0.0 {0.406675 0.336896 0.865839} H218 604 0.0 -1 1 {} H 0.0 {0.466567 0.380601 0.868271} H219 605 0.0 -1 1 {} H 0.0 {0.742549 0.528209 0.860151} H220 606 0.0 -1 1 {} H 0.0 {0.739771 0.631234 0.859682} H221 607 0.0 -1 1 {} H 0.0 {0.68532 0.575798 0.857676} H222 608 0.0 -1 1 {} H 0.0 {0.693192 0.390786 0.859465} H223 609 0.0 -1 1 {} H 0.0 {0.678673 0.330364 0.862047} H224 610 0.0 -1 1 {} H 0.0 {0.757095 0.378869 0.861678} H225 611 0.0 -1 1 {} H 0.0 {0.704574 0.503196 0.869062} H226 612 0.0 -1 1 {} H 0.0 {0.618602 0.447064 0.869131} H227 613 0.0 -1 1 {} H 0.0 {0.619678 0.536387 0.870753} H228 614 0.0 -1 14 {} Si 0.0 {0.835903 0.839043 0.820492} Si235 615 0.0 -1 8 {} O 0.0 {0.839789 0.753408 0.818463} O77 616 0.0 -1 8 {} O 0.0 {0.844907 0.78394 0.822895} O78 617 0.0 -1 8 {} O 0.0 {0.775244 0.896118 0.819171} O79 618 0.0 -1 8 {} O 0.0 {0.93134 0.854336 0.820517} O80 619 0.0 -1 6 {} C 0.0 {0.920377 0.690158 0.818741} C77 620 0.0 -1 6 {} C 0.0 {0.778081 0.752028 0.825274} C78 621 0.0 -1 6 {} C 0.0 {0.740632 0.983659 0.820149} C79 622 0.0 -1 6 {} C 0.0 {0.989514 0.889183 0.818121} C80 623 0.0 -1 1 {} H 0.0 {0.901988 0.629915 0.819566} H229 624 0.0 -1 1 {} H 0.0 {0.971555 0.713781 0.81977} H230 625 0.0 -1 1 {} H 0.0 {0.938457 0.67424 0.8167} H231 626 0.0 -1 1 {} H 0.0 {0.748401 0.801046 0.826248} H232 627 0.0 -1 1 {} H 0.0 {0.805038 0.713608 0.826899} H233 628 0.0 -1 1 {} H 0.0 {0.738567 0.718111 0.823992} H234 629 0.0 -1 1 {} H 0.0 {0.698034 0.00718975 0.818689} H235 630 0.0 -1 1 {} H 0.0 {0.787157 0.0276794 0.819508} H236 631 0.0 -1 1 {} H 0.0 {0.728831 0.00151537 0.822087} H237 632 0.0 -1 1 {} H 0.0 {0.986709 0.894712 0.815897} H238 633 0.0 -1 1 {} H 0.0 {0.049229 0.866264 0.818754} H239 634 0.0 -1 1 {} H 0.0 {0.998158 0.955663 0.818747} H240 635 0.0 -1 1 {} H 0.0 {0.443129 0.27269 0.0279727} H241 636 0.0 -1 1 {} H 0.0 {0.124581 0.791101 0.0230286} H242 637 0.0 -1 1 {} H 0.0 {0.745291 0.0305844 0.0311714} H243 638 0.0 -1 1 {} H 0.0 {0.421667 0.983937 0.0317687} H244 639 0.0 -1 1 {} H 0.0 {0.16324 0.528192 0.00386157} H245 640 0.0 -1 1 {} H 0.0 {0.869548 0.143566 0.168866} H246 641 0.0 -1 1 {} H 0.0 {0.797003 0.943136 0.662671} H247 642 0.0 -1 1 {} H 0.0 {0.992272 0.943896 0.0361055} H248 643 0.0 -1 1 {} H 0.0 {0.582966 0.429759 0.0573022} H249 644 0.0 -1 1 {} H 0.0 {0.29699 0.836586 0.570864} H250 645 0.0 -1 1 {} H 0.0 {0.619355 0.101336 0.670148} H251 646 0.0 -1 1 {} H 0.0 {0.440353 0.596987 0.235445} H252 647 0.0 -1 1 {} H 0.0 {0.22805 0.867888 0.55062} H253 648 0.0 -1 1 {} H 0.0 {0.536165 0.835662 0.383703} H254 649 0.0 -1 1 {} H 0.0 {0.288322 0.735696 0.733845} H255 650 0.0 -1 1 {} H 0.0 {0.813391 0.874375 0.660188} H256 651 0.0 -1 1 {} H 0.0 {0.104101 0.962721 0.92289} H257 652 0.0 -1 1 {} H 0.0 {0.186314 0.843931 0.819875} H258 653 0.0 -1 1 {} H 0.0 {0.933649 0.109478 0.733829} H259 654 0.0 -1 1 {} H 0.0 {0.163258 0.274542 0.819829} H260 655 0.0 -1 14 {} Si 0.0 {0.171217350841 -2.42483683416 0.0759626678835} Si236 656 0.0 -1 8 {} O 0.0 {0.208947264941 -2.33241779658 0.0742278992465} O81 657 0.0 -1 8 {} O 0.0 {0.208947264941 -2.42483683416 0.0794322051565} O82 658 0.0 -1 8 {} O 0.0 {0.208947264941 -2.51725587175 0.0742278992465} O83 659 0.0 -1 8 {} O 0.0 {0.0580276085314 -2.42483683416 0.0759626678835} O84 660 0.0 -1 6 {} C 0.0 {0.150342316911 -2.26454315614 0.0735207924655} C81 661 0.0 -1 6 {} C 0.0 {0.224326306011 -2.34492499263 0.0808464187185} C82 662 0.0 -1 6 {} C 0.0 {0.298310295111 -2.52472283804 0.0735207924655} C83 663 0.0 -1 6 {} C 0.0 {0.0118904853114 -2.34492499263 0.0759626678835} C84 664 0.0 -1 1 {} H 0.0 {0.173030348711 -2.20657954577 0.0743313254285} H261 665 0.0 -1 1 {} H 0.0 {0.0899920407714 -2.27794509434 0.0743650263945} H262 666 0.0 -1 1 {} H 0.0 {0.145418299011 -2.2597825896 0.0713521946465} H263 667 0.0 -1 1 {} H 0.0 {0.176758242951 -2.30077991639 0.0802979946695} H264 668 0.0 -1 1 {} H 0.0 {0.284371561681 -2.32097806878 0.0802674115405} H265 669 0.0 -1 1 {} H 0.0 {0.223024549921 -2.35494772121 0.0830015118015} H266 670 0.0 -1 1 {} H 0.0 {0.317090337051 -2.47135302984 0.0723508076825} H267 671 0.0 -1 1 {} H 0.0 {0.307972840921 -2.58046924251 0.0723508076825} H268 672 0.0 -1 1 {} H 0.0 {0.334804842631 -2.52777223728 0.0753469311035} H269 673 0.0 -1 1 {} H 0.0 {0.0481284104514 -2.29819445168 0.0769903297385} H270 674 0.0 -1 1 {} H 0.0 {-0.0466983128486 -2.3529426859 0.0769903297385} H271 675 0.0 -1 1 {} H 0.0 {0.000715048801361 -2.32556856879 0.0739073441725} H272 676 0.0 -1 1 {} H 0.0 {0.00253437027736 -2.39352445919 0.0662107875525} H273 677 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} {16.25589 16.25589 500 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{16.25589 0 0} {0 16.25589 0} {0 0 500}} {{0.0615161642949 0 0} {0 0.0615161642949 0} {0 0 0.002}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 220 211 0 0 228 221 0 0 149 2 0 0 308 87 0 0 114 93 0 0 134 37 0 0 150 75 0 0 173 168 0 0 464 454 0 0 412 390 0 0 311 303 0 0 246 241 0 0 172 101 0 0 209 208 0 0 190 93 0 0 130 109 0 0 97 96 0 0 538 530 0 0 138 105 0 0 60 49 0 0 403 391 0 0 164 153 0 0 163 18 0 0 413 409 0 0 13 2 0 0 650 282 0 0 297 238 0 0 495 491 0 0 356 344 0 0 577 573 0 2 642 261 0 0 258 65 0 0 136 135 0 0 601 597 0 0 264 260 0 0 210 207 0 0 126 29 0 0 639 28 0 0 202 169 0 0 58 26 0 0 66 45 0 0 222 187 0 0 612 601 0 0 364 362 0 0 205 200 0 0 42 39 0 0 402 391 0 0 78 4 0 0 171 36 0 0 531 507 0 0 307 300 0 0 85 80 0 0 255 244 0 0 633 622 0 0 501 494 0 0 61 11 0 0 109 104 0 0 514 510 0 0 28 24 0 0 544 536 0 0 206 199 0 0 217 18 0 0 180 109 0 0 145 144 0 0 529 517 0 0 346 341 0 2 96 95 0 0 138 117 0 0 347 161 0 0 547 537 0 0 27 25 0 0 565 557 0 0 125 120 0 0 401 391 0 0 254 142 0 0 174 77 0 0 583 577 0 0 286 281 0 0 70 41 0 0 640 290 0 0 350 346 0 0 110 103 0 0 513 509 0 0 182 175 0 0 543 536 0 0 189 70 0 0 465 454 0 0 141 90 0 0 132 61 0 0 483 474 0 0 307 299 0 0 389 288 0 0 203 200 0 0 520 514 0 0 519 514 0 0 69 64 0 0 106 73 0 0 285 281 0 0 256 67 0 0 620 616 0 0 555 554 0 0 195 54 0 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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 old_job_178 Subset_old_job_178 atom 1 {#65d9f0} {} 0 1 0 0 1 H_1 Subset_H_1 atom 0 {#65d9f0} {} 0 1 0 0 1 TMOS_1 Subset_TMOS_1 atom 0 @end @Columns Subset_H_1 Atom reference Atom @end @data 676 @end @Columns Subset_TMOS_1 Atom reference Atom @end @data 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 @end @Columns Subset_old_job_178 Atom reference Atom @end @data 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 @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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 @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 ? {} {} {} {}}} } } }