job.id 452 job.name {3D Si_4OH cubic init velocity-NVT 0.2.fs,2000ps (from job 444)} job.description { } job.status finished job.submitted {2025-01-05 15:43:00} job.started {2025-01-05 15:43:00} job.finished {2025-01-06 10:33:28} job.queue 10 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 $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-stage-variables-b3fbe148-8a96-494d-a612-7a69048784c1 {} ::MD::Stage::Variables { Class ::MD::Stage::Variables Version 1.2 Id md-stage-variables-b3fbe148-8a96-494d-a612-7a69048784c1 Options {-data {{tstep 0.2 fs} {T 300 K} {P 0 atm}} -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-stage-start-111563a8-3e9e-4857-b3f0-86faec8e1445 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-111563a8-3e9e-4857-b3f0-86faec8e1445 Options {-description {This flowchart performs a LAMMPS molecular dynamics simulation with an NPT ensemble at 300 K and 0 atm for 100 ps to equilibrate the pressure (or density) of the active structure. Start with a large enough supercell of your material with a forcefield assigned. This flowchart assigns the simulations variables with the Variables stage, and the LAMMPS stage has four sub-stages: Initialize, Minimize, Initialize Velocities, and NPT. The variables are: tstep = 1 fs The timestep for the dynamics. We recommended 1-2 fs for organic, inorganic, and metallic forcefields, while that for reactive forcefields such as COMB3 and ReaxFF should be 0.2 fs. T = 300 K The temperature for the dynamics P = 0 atm The pressure for the dynamics } -summary {Simple molecular dynamics simulation} -stageid 1 -stdout stdout -master .dialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-lammps-stage-f1de6ef5-e519-47cd-8efe-5a69a117d058 MD::LAMMPS::Batch ::MD::LAMMPS::Stage { Base { Class ::MD::LAMMPS::Stage Version 1.2 Id md-lammps-stage-f1de6ef5-e519-47cd-8efe-5a69a117d058 Options {-results ::Results -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-stage-variables-b3fbe148-8a96-494d-a612-7a69048784c1 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-c741d14b-fca2-4f7c-9f57-8d3a226efc41 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Velocities { Class ::MD::LAMMPS::Stage::Velocities Version 1.2 Id md-lammps-stage-c741d14b-fca2-4f7c-9f57-8d3a226efc41 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 {} myOutput {} } } md-lammps-stage-f584b7a8-1ae5-4df5-a1aa-dd2622f83aaa MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Initialize { Class ::MD::LAMMPS::Stage::Initialize Version 1.2 Id md-lammps-stage-f584b7a8-1ae5-4df5-a1aa-dd2622f83aaa Options {-architecture GPU -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 .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,connectedFrom {md-stage-start-28859d5d-498f-4f13-92f7-6720e3e0d407 out} in,anchor n} myOutput {out,text out out,connectedTo {md-lammps-stage-5a30a76d-2f72-4982-8f8c-dbf1386e799c in} out,anchor s} } } md-lammps-stage-16d5fb59-abbc-44ce-ad80-045e57dd1ae5 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::NVT { Class ::MD::LAMMPS::Stage::NVT Version 1.2 Id md-lammps-stage-16d5fb59-abbc-44ce-ad80-045e57dd1ae5 Options {-finaltemperature {$T} -trajectorysampling {100 frames} -timestep {$tstep} -langevin_damping {100.0 fs} -langevin_seed 53 -nose_hoover_drag 0.0 -nose_hoover_damping {100.0 fs} -time {2000 ps} -temperaturecontrol Nose-Hoover -dpd_seed 1234567 -initialtemperature {$T} -sampling {10000 samples} -rescaling_interval 100 -berendsen_damping {100.0 fs} -rescaling_fraction 1.0 -nativetrajectory 0 -rescaling_window 20 -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {} myOutput {} } } md-stage-start-28859d5d-498f-4f13-92f7-6720e3e0d407 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-28859d5d-498f-4f13-92f7-6720e3e0d407 Options {-description {Replace this with a description of this flowchart!} -summary {A one-line summary of this flowchart!} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } } Connections { md-stage-start-28859d5d-498f-4f13-92f7-6720e3e0d407,md-lammps-stage-f584b7a8-1ae5-4df5-a1aa-dd2622f83aaa 1 md-lammps-stage-f584b7a8-1ae5-4df5-a1aa-dd2622f83aaa,md-lammps-stage-c741d14b-fca2-4f7c-9f57-8d3a226efc41 1 md-lammps-stage-c741d14b-fca2-4f7c-9f57-8d3a226efc41,md-lammps-stage-16d5fb59-abbc-44ce-ad80-045e57dd1ae5 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-circle1-a1c063e8-6a79-40b4-8a57-3bd284cfbd8d ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-a1c063e8-6a79-40b4-8a57-3bd284cfbd8d Options {-height 50 -selected 0 -description {} -fill LightBlue -x 110 -width 50 -y 14 -title Start -stage md-stage-start-28859d5d-498f-4f13-92f7-6720e3e0d407} } md-flowchart-oval-b582f427-bf9d-4fb4-bcb7-e2cc4581ffa6 ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-b582f427-bf9d-4fb4-bcb7-e2cc4581ffa6 Options {-height 120 -selected 0 -description {3-d periodic Using ReaxFF potential Run LAMMPS on GPU} -fill LightBlue -x 110 -width 160 -y 94 -title Initialize -stage md-lammps-stage-f584b7a8-1ae5-4df5-a1aa-dd2622f83aaa} } md-flowchart-rectangle-77b9d44b-6577-4386-ab3f-507b9269f831 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-77b9d44b-6577-4386-ab3f-507b9269f831 Options {-height 120 -selected 0 -description {Temp: $T Time: 2000 ps Step: $tstep Control: Nose-Hoover Sampling: 10000 samples Trajectory: 100 frames} -fill LightBlue -x 105 -width 160 -y 407 -title NVT -stage md-lammps-stage-16d5fb59-abbc-44ce-ad80-045e57dd1ae5} } md-flowchart-rectangle-4ce4a050-2e21-4ed0-a017-494e56ed280f ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-4ce4a050-2e21-4ed0-a017-494e56ed280f Options {-height 120 -selected 0 -description {Initial velocities for $T No net translation Random seed: 72489} -fill LightBlue -x 110 -width 160 -y 234 -title velocities -stage md-lammps-stage-c741d14b-fca2-4f7c-9f57-8d3a226efc41} } } Connections { md-flowchart-oval-b582f427-bf9d-4fb4-bcb7-e2cc4581ffa6,md-flowchart-rectangle-4ce4a050-2e21-4ed0-a017-494e56ed280f 66 md-flowchart-circle1-a1c063e8-6a79-40b4-8a57-3bd284cfbd8d,md-flowchart-oval-b582f427-bf9d-4fb4-bcb7-e2cc4581ffa6 76 md-flowchart-rectangle-4ce4a050-2e21-4ed0-a017-494e56ed280f,md-flowchart-rectangle-77b9d44b-6577-4386-ab3f-507b9269f831 72 } } } } } Connections { md-stage-start-111563a8-3e9e-4857-b3f0-86faec8e1445,md-stage-variables-b3fbe148-8a96-494d-a612-7a69048784c1 1 md-stage-variables-b3fbe148-8a96-494d-a612-7a69048784c1,md-lammps-stage-f1de6ef5-e519-47cd-8efe-5a69a117d058 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-circle1-949bcef9-7fcc-477c-a20d-3d6cac849b2e ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-949bcef9-7fcc-477c-a20d-3d6cac849b2e Options {-height 50 -selected 0 -description {} -fill #e6eb7a -x 110 -width 50 -y 14 -title Start -stage md-stage-start-111563a8-3e9e-4857-b3f0-86faec8e1445} } md-flowchart-oval-8c664025-3c97-4352-8827-228215bb2a21 ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-8c664025-3c97-4352-8827-228215bb2a21 Options {-height 120 -selected 0 -description {tstep = 0.2 fs T = 300 K P = 0 atm} -fill #e6eb7a -x 110 -width 160 -y 94 -title Variables -stage md-stage-variables-b3fbe148-8a96-494d-a612-7a69048784c1} } md-flowchart-rectangle-b54a39c8-fe90-4253-8c32-31a89243b8ce ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-b54a39c8-fe90-4253-8c32-31a89243b8ce Options {-height 120 -selected 0 -description {} -fill #e6eb7a -x 112 -width 160 -y 245 -title LAMMPS -stage md-lammps-stage-f1de6ef5-e519-47cd-8efe-5a69a117d058} } } Connections { md-flowchart-circle1-949bcef9-7fcc-477c-a20d-3d6cac849b2e,md-flowchart-oval-8c664025-3c97-4352-8827-228215bb2a21 60 md-flowchart-oval-8c664025-3c97-4352-8827-228215bb2a21,md-flowchart-rectangle-b54a39c8-fe90-4253-8c32-31a89243b8ce 56 } } } 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 amorphous(Si_4OH) @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} FFAtomType string {{}} FFCharge double 0.0 Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 14 {} Si 0.0 {0.408879 0.413511 0.59477} Si1 1 -1 8 {} O 0.0 {0.414753 0.408273 0.6084} O1 2 -1 1 {} H 0.0 {0.548612 0.413022 0.629568} H1 3 -1 8 {} O 0.0 {0.399619 0.426416 0.596569} O2 4 -1 1 {} H 0.0 {0.54006 0.489161 0.575491} H2 5 -1 8 {} O 0.0 {0.420864 0.417508 0.585365} O3 6 -1 1 {} H 0.0 {0.420778 0.413439 0.576724} H3 7 -1 8 {} O 0.0 {0.343062 0.583489 0.551484} O4 8 -1 1 {} H 0.0 {0.344202 0.579501 0.56038} H4 9 -1 14 {} Si 0.0 {0.288896 0.417536 0.473803} Si1 10 -1 8 {} O 0.0 {0.288077 0.417302 0.458251} O1 11 -1 1 {} H 0.0 {0.301153 0.37464 0.40409} H1 12 -1 8 {} O 0.0 {0.303651 0.413245 0.474674} O2 13 -1 1 {} H 0.0 {0.311764 0.422566 0.472765} H2 14 -1 8 {} O 0.0 {0.287029 0.432455 0.477549} O3 15 -1 1 {} H 0.0 {0.298378 0.436959 0.48144} H3 16 -1 8 {} O 0.0 {0.278115 0.407263 0.480064} O4 17 -1 1 {} H 0.0 {0.334131 0.491493 0.564971} H4 18 -1 14 {} Si 0.0 {0.425135 0.556917 0.429728} Si1 19 -1 8 {} O 0.0 {0.41147 0.548834 0.430567} O1 20 -1 1 {} H 0.0 {0.411802 0.53976 0.42631} H1 21 -1 8 {} O 0.0 {0.435341 0.548683 0.421523} O2 22 -1 1 {} H 0.0 {0.4353 0.547724 0.411895} H2 23 -1 8 {} O 0.0 {0.421309 0.568442 0.419424} O3 24 -1 1 {} H 0.0 {0.428286 0.575742 0.419264} H3 25 -1 8 {} O 0.0 {0.430417 0.562905 0.443364} O4 26 -1 1 {} H 0.0 {0.437854 0.557117 0.447013} H4 27 -1 14 {} Si 0.0 {0.62949 0.436869 0.564584} Si1 28 -1 8 {} O 0.0 {0.643762 0.431642 0.566806} O1 29 -1 1 {} H 0.0 {0.544216 0.463095 0.56544} H1 30 -1 8 {} O 0.0 {0.627921 0.45031 0.571256} O2 31 -1 1 {} H 0.0 {0.622724 0.456737 0.565968} H2 32 -1 8 {} O 0.0 {0.629388 0.438453 0.549313} O3 33 -1 1 {} H 0.0 {0.381702 0.316251 0.521502} H3 34 -1 8 {} O 0.0 {0.619049 0.427349 0.570522} O4 35 -1 1 {} H 0.0 {0.610792 0.428473 0.565542} H4 36 -1 14 {} Si 0.0 {0.342277 0.558793 0.452745} Si1 37 -1 8 {} O 0.0 {0.358432 0.557077 0.454067} O1 38 -1 1 {} H 0.0 {0.361852 0.550397 0.446771} H1 39 -1 8 {} O 0.0 {0.337858 0.571158 0.44298} O2 40 -1 1 {} H 0.0 {0.33841 0.57989 0.446935} H2 41 -1 8 {} O 0.0 {0.335083 0.546558 0.447976} O3 42 -1 1 {} H 0.0 {0.339595 0.541902 0.440533} H3 43 -1 8 {} O 0.0 {0.337592 0.563782 0.466684} O4 44 -1 1 {} H 0.0 {0.312609 0.480479 0.435958} H4 45 -1 14 {} Si 0.0 {0.386209 0.521434 0.48181} Si1 46 -1 8 {} O 0.0 {0.398007 0.52871 0.475163} O1 47 -1 1 {} H 0.0 {0.395606 0.536741 0.470231} H1 48 -1 8 {} O 0.0 {0.386737 0.528989 0.49583} O2 49 -1 1 {} H 0.0 {0.342844 0.559883 0.474841} H2 50 -1 8 {} O 0.0 {0.372957 0.525646 0.474481} O3 51 -1 1 {} H 0.0 {0.364669 0.524164 0.479707} H3 52 -1 8 {} O 0.0 {0.386766 0.505529 0.482721} O4 53 -1 1 {} H 0.0 {0.352633 0.486285 0.340403} H4 54 -1 14 {} Si 0.0 {0.504836 0.524333 0.362571} Si1 55 -1 8 {} O 0.0 {0.511739 0.513873 0.372575} O1 56 -1 1 {} H 0.0 {0.518561 0.518108 0.378181} H1 57 -1 8 {} O 0.0 {0.489476 0.519668 0.360864} O2 58 -1 1 {} H 0.0 {0.487542 0.511668 0.365723} H2 59 -1 8 {} O 0.0 {0.506296 0.537611 0.370899} O3 60 -1 1 {} H 0.0 {0.497122 0.542649 0.370596} H3 61 -1 8 {} O 0.0 {0.512956 0.522263 0.349787} O4 62 -1 1 {} H 0.0 {0.520767 0.526545 0.346097} H4 63 -1 14 {} Si 0.0 {0.640532 0.49293 0.41304} Si1 64 -1 8 {} O 0.0 {0.595837 0.432624 0.624906} O1 65 -1 1 {} H 0.0 {0.507014 0.559516 0.327069} H1 66 -1 8 {} O 0.0 {0.643976 0.495939 0.42814} O2 67 -1 1 {} H 0.0 {0.64751 0.420655 0.383115} H2 68 -1 8 {} O 0.0 {0.627119 0.48592 0.410986} O3 69 -1 1 {} H 0.0 {0.545524 0.693013 0.445883} H3 70 -1 8 {} O 0.0 {0.641862 0.507127 0.406378} O4 71 -1 1 {} H 0.0 {0.562027 0.482612 0.440202} H4 72 -1 14 {} Si 0.0 {0.533319 0.554386 0.43987} Si1 73 -1 8 {} O 0.0 {0.543552 0.551509 0.451793} O1 74 -1 1 {} H 0.0 {0.549106 0.559823 0.454448} H1 75 -1 8 {} O 0.0 {0.52626 0.568685 0.441554} O2 76 -1 1 {} H 0.0 {0.520977 0.570208 0.450319} H2 77 -1 8 {} O 0.0 {0.54183 0.555828 0.426962} O3 78 -1 1 {} H 0.0 {0.545266 0.565434 0.42609} H3 79 -1 8 {} O 0.0 {0.524452 0.542229 0.436458} O4 80 -1 1 {} H 0.0 {0.524752 0.538686 0.42735} H4 81 -1 14 {} Si 0.0 {0.576206 0.403685 0.585355} Si1 82 -1 8 {} O 0.0 {0.578055 0.400973 0.570066} O1 83 -1 1 {} H 0.0 {0.501057 0.430832 0.627714} H1 84 -1 8 {} O 0.0 {0.559996 0.404914 0.586186} O2 85 -1 1 {} H 0.0 {0.293621 0.462096 0.537649} H2 86 -1 8 {} O 0.0 {0.584764 0.396664 0.595744} O3 87 -1 1 {} H 0.0 {0.59458 0.39844 0.595072} H3 88 -1 8 {} O 0.0 {0.580213 0.418694 0.585943} O4 89 -1 1 {} H 0.0 {0.586921 0.452545 0.605562} H4 90 -1 14 {} Si 0.0 {0.398377 0.614714 0.567164} Si1 91 -1 8 {} O 0.0 {0.387369 0.622788 0.573393} O1 92 -1 1 {} H 0.0 {0.378048 0.618153 0.571823} H1 93 -1 8 {} O 0.0 {0.412186 0.620876 0.563819} O2 94 -1 1 {} H 0.0 {0.542365 0.405373 0.404385} H2 95 -1 8 {} O 0.0 {0.402911 0.603924 0.577143} O3 96 -1 1 {} H 0.0 {0.469751 0.645116 0.492833} H3 97 -1 8 {} O 0.0 {0.627102 0.482544 0.445798} O4 98 -1 1 {} H 0.0 {0.622002 0.473976 0.443914} H4 99 -1 14 {} Si 0.0 {0.406271 0.407538 0.550401} Si1 100 -1 8 {} O 0.0 {0.396465 0.395745 0.547886} O1 101 -1 1 {} H 0.0 {0.38928 0.394765 0.554534} H1 102 -1 8 {} O 0.0 {0.414732 0.409921 0.537915} O2 103 -1 1 {} H 0.0 {0.409598 0.411911 0.529012} H2 104 -1 8 {} O 0.0 {0.397854 0.421019 0.551885} O3 105 -1 1 {} H 0.0 {0.389976 0.421284 0.544203} H3 106 -1 8 {} O 0.0 {0.416197 0.404835 0.56229} O4 107 -1 1 {} H 0.0 {0.450735 0.35992 0.592984} H4 108 -1 14 {} Si 0.0 {0.36893 0.401167 0.608596} Si1 109 -1 8 {} O 0.0 {0.366073 0.396783 0.62294} O1 110 -1 1 {} H 0.0 {0.440388 0.38232 0.590623} H1 111 -1 8 {} O 0.0 {0.370005 0.416301 0.608612} O2 112 -1 1 {} H 0.0 {0.378145 0.419696 0.603645} H2 113 -1 8 {} O 0.0 {0.378754 0.39132 0.601318} O3 114 -1 1 {} H 0.0 {0.398149 0.430375 0.587693} H3 115 -1 8 {} O 0.0 {0.355974 0.398377 0.59964} O4 116 -1 1 {} H 0.0 {0.33543 0.43494 0.599361} H4 117 -1 14 {} Si 0.0 {0.414724 0.532316 0.30891} Si1 118 -1 8 {} O 0.0 {0.417749 0.519255 0.316533} O1 119 -1 1 {} H 0.0 {0.418242 0.511709 0.31022} H1 120 -1 8 {} O 0.0 {0.401069 0.538986 0.307283} O2 121 -1 1 {} H 0.0 {0.353009 0.467029 0.401716} H2 122 -1 8 {} O 0.0 {0.4264 0.541235 0.313658} O3 123 -1 1 {} H 0.0 {0.433598 0.537093 0.319323} H3 124 -1 8 {} O 0.0 {0.418369 0.528635 0.294296} O4 125 -1 1 {} H 0.0 {0.412581 0.522196 0.290335} H4 126 -1 14 {} Si 0.0 {0.322207 0.440696 0.482375} Si1 127 -1 8 {} O 0.0 {0.330609 0.452799 0.47832} O1 128 -1 1 {} H 0.0 {0.343362 0.451269 0.438263} H1 129 -1 8 {} O 0.0 {0.320028 0.43217 0.47018} O2 130 -1 1 {} H 0.0 {0.533502 0.39688 0.413534} H2 131 -1 8 {} O 0.0 {0.325955 0.433384 0.495647} O3 132 -1 1 {} H 0.0 {0.33213 0.425767 0.495415} H3 133 -1 8 {} O 0.0 {0.307898 0.445367 0.485615} O4 134 -1 1 {} H 0.0 {0.290616 0.426702 0.453763} H4 135 -1 14 {} Si 0.0 {0.493459 0.379921 0.425863} Si1 136 -1 8 {} O 0.0 {0.485901 0.383189 0.412578} O1 137 -1 1 {} H 0.0 {0.464434 0.358051 0.430189} H1 138 -1 8 {} O 0.0 {0.486129 0.38823 0.437093} O2 139 -1 1 {} H 0.0 {0.483886 0.397301 0.434212} H2 140 -1 8 {} O 0.0 {0.494506 0.365123 0.431484} O3 141 -1 1 {} H 0.0 {0.499903 0.362786 0.439129} H3 142 -1 8 {} O 0.0 {0.507517 0.384721 0.422917} O4 143 -1 1 {} H 0.0 {0.515181 0.375805 0.486514} H4 144 -1 14 {} Si 0.0 {0.570442 0.657388 0.434163} Si1 145 -1 8 {} O 0.0 {0.555478 0.651651 0.433686} O1 146 -1 1 {} H 0.0 {0.628661 0.527647 0.36516} H1 147 -1 8 {} O 0.0 {0.58113 0.651949 0.423359} O2 148 -1 1 {} H 0.0 {0.517256 0.568451 0.323392} H2 149 -1 8 {} O 0.0 {0.5701 0.673047 0.432133} O3 150 -1 1 {} H 0.0 {0.563186 0.677984 0.437875} H3 151 -1 8 {} O 0.0 {0.575662 0.65587 0.44868} O4 152 -1 1 {} H 0.0 {0.45611 0.642057 0.360473} H4 153 -1 14 {} Si 0.0 {0.316564 0.474919 0.390167} Si1 154 -1 8 {} O 0.0 {0.310084 0.460834 0.389748} O1 155 -1 1 {} H 0.0 {0.304075 0.459793 0.397513} H1 156 -1 8 {} O 0.0 {0.36592 0.384229 0.405339} O2 157 -1 1 {} H 0.0 {0.356223 0.38364 0.407212} H2 158 -1 8 {} O 0.0 {0.33034 0.471971 0.383821} O3 159 -1 1 {} H 0.0 {0.346953 0.501207 0.607185} H3 160 -1 8 {} O 0.0 {0.306301 0.482503 0.380709} O4 161 -1 1 {} H 0.0 {0.311674 0.488493 0.374653} H4 162 -1 14 {} Si 0.0 {0.426809 0.462621 0.630198} Si1 163 -1 8 {} O 0.0 {0.419435 0.472471 0.640017} O1 164 -1 1 {} H 0.0 {0.412125 0.468106 0.645101} H1 165 -1 8 {} O 0.0 {0.4383 0.467476 0.619878} O2 166 -1 1 {} H 0.0 {0.442991 0.46075 0.615227} H2 167 -1 8 {} O 0.0 {0.432347 0.451041 0.639059} O3 168 -1 1 {} H 0.0 {0.462519 0.490305 0.635222} H3 169 -1 8 {} O 0.0 {0.414607 0.457072 0.62214} O4 170 -1 1 {} H 0.0 {0.405921 0.458521 0.566996} H4 171 -1 14 {} Si 0.0 {0.327879 0.560443 0.373343} Si1 172 -1 8 {} O 0.0 {0.318689 0.572535 0.376299} O1 173 -1 1 {} H 0.0 {0.324507 0.580455 0.376528} H1 174 -1 8 {} O 0.0 {0.330789 0.550954 0.385997} O2 175 -1 1 {} H 0.0 {0.286034 0.499679 0.431799} H2 176 -1 8 {} O 0.0 {0.319887 0.55113 0.363067} O3 177 -1 1 {} H 0.0 {0.31858 0.542374 0.366588} H3 178 -1 8 {} O 0.0 {0.341037 0.564936 0.367176} O4 179 -1 1 {} H 0.0 {0.335001 0.572457 0.424518} H4 180 -1 14 {} Si 0.0 {0.484922 0.296661 0.452845} Si1 181 -1 8 {} O 0.0 {0.484682 0.312237 0.452201} O1 182 -1 1 {} H 0.0 {0.416334 0.458873 0.612434} H1 183 -1 8 {} O 0.0 {0.489531 0.293893 0.467051} O2 184 -1 1 {} H 0.0 {0.464216 0.277367 0.49736} H2 185 -1 8 {} O 0.0 {0.469869 0.293197 0.450014} O3 186 -1 1 {} H 0.0 {0.581994 0.342999 0.466163} H3 187 -1 8 {} O 0.0 {0.497174 0.291936 0.443663} O4 188 -1 1 {} H 0.0 {0.441408 0.302292 0.49859} H4 189 -1 14 {} Si 0.0 {0.481384 0.44802 0.32168} Si1 190 -1 8 {} O 0.0 {0.468665 0.439215 0.320331} O1 191 -1 1 {} H 0.0 {0.472236 0.481479 0.35035} H1 192 -1 8 {} O 0.0 {0.494117 0.445087 0.330295} O2 193 -1 1 {} H 0.0 {0.50249 0.443895 0.325059} H2 194 -1 8 {} O 0.0 {0.485979 0.450204 0.307146} O3 195 -1 1 {} H 0.0 {0.490298 0.410274 0.333209} H3 196 -1 8 {} O 0.0 {0.603932 0.652261 0.534508} O4 197 -1 1 {} H 0.0 {0.547032 0.580865 0.542731} H4 198 -1 14 {} Si 0.0 {0.672686 0.483706 0.516889} Si1 199 -1 8 {} O 0.0 {0.645511 0.449315 0.434854} O1 200 -1 1 {} H 0.0 {0.667697 0.482189 0.421711} H1 201 -1 8 {} O 0.0 {0.542447 0.448524 0.266405} O2 202 -1 1 {} H 0.0 {0.290244 0.342047 0.479823} H2 203 -1 8 {} O 0.0 {0.6697 0.493089 0.504331} O3 204 -1 1 {} H 0.0 {0.58672 0.482027 0.578434} H3 205 -1 8 {} O 0.0 {0.677393 0.492771 0.528553} O4 206 -1 1 {} H 0.0 {0.679316 0.501736 0.525328} H4 207 -1 14 {} Si 0.0 {0.50207 0.417667 0.2983} Si1 208 -1 8 {} O 0.0 {0.493305 0.452781 0.28186} O1 209 -1 1 {} H 0.0 {0.499916 0.459649 0.279915} H1 210 -1 8 {} O 0.0 {0.503783 0.408922 0.285277} O2 211 -1 1 {} H 0.0 {0.497274 0.401841 0.28485} H2 212 -1 8 {} O 0.0 {0.515765 0.415108 0.306142} O3 213 -1 1 {} H 0.0 {0.513716 0.40736 0.312271} H3 214 -1 8 {} O 0.0 {0.489621 0.412573 0.306181} O4 215 -1 1 {} H 0.0 {0.461432 0.406052 0.312359} H4 216 -1 14 {} Si 0.0 {0.390161 0.50172 0.655492} Si1 217 -1 8 {} O 0.0 {0.382566 0.488314 0.654924} O1 218 -1 1 {} H 0.0 {0.374334 0.488795 0.65025} H1 219 -1 8 {} O 0.0 {0.387752 0.511586 0.667417} O2 220 -1 1 {} H 0.0 {0.384075 0.591342 0.419611} H2 221 -1 8 {} O 0.0 {0.438561 0.635905 0.53813} O3 222 -1 1 {} H 0.0 {0.440408 0.640946 0.546059} H3 223 -1 8 {} O 0.0 {0.388083 0.510839 0.642497} O4 224 -1 1 {} H 0.0 {0.393109 0.507113 0.635042} H4 225 -1 14 {} Si 0.0 {0.447328 0.445908 0.395719} Si1 226 -1 8 {} O 0.0 {0.435712 0.457061 0.39259} O1 227 -1 1 {} H 0.0 {0.426432 0.455385 0.395209} H1 228 -1 8 {} O 0.0 {0.440555 0.432184 0.397883} O2 229 -1 1 {} H 0.0 {0.431021 0.432135 0.394733} H2 230 -1 8 {} O 0.0 {0.456635 0.446747 0.38317} O3 231 -1 1 {} H 0.0 {0.46498 0.441989 0.383604} H3 232 -1 8 {} O 0.0 {0.455834 0.449915 0.407721} O4 233 -1 1 {} H 0.0 {0.454633 0.459063 0.411263} H4 234 -1 14 {} Si 0.0 {0.389552 0.471611 0.367651} Si1 235 -1 8 {} O 0.0 {0.381476 0.483659 0.361278} O1 236 -1 1 {} H 0.0 {0.371673 0.481929 0.363294} H1 237 -1 8 {} O 0.0 {0.388904 0.469264 0.382981} O2 238 -1 1 {} H 0.0 {0.3822 0.47578 0.386676} H2 239 -1 8 {} O 0.0 {0.383582 0.459038 0.361091} O3 240 -1 1 {} H 0.0 {0.389749 0.452151 0.359612} H3 241 -1 8 {} O 0.0 {0.403582 0.472451 0.36201} O4 242 -1 1 {} H 0.0 {0.455827 0.431959 0.440638} H4 243 -1 14 {} Si 0.0 {0.313461 0.394696 0.519976} Si1 244 -1 8 {} O 0.0 {0.304105 0.407458 0.519368} O1 245 -1 1 {} H 0.0 {0.317099 0.328198 0.426033} H1 246 -1 8 {} O 0.0 {0.322631 0.396362 0.532005} O2 247 -1 1 {} H 0.0 {0.337323 0.460882 0.461984} H2 248 -1 8 {} O 0.0 {0.306888 0.380523 0.517457} O3 249 -1 1 {} H 0.0 {0.301305 0.381453 0.509599} H3 250 -1 8 {} O 0.0 {0.322135 0.398223 0.507764} O4 251 -1 1 {} H 0.0 {0.404302 0.466243 0.396544} H4 252 -1 14 {} Si 0.0 {0.610421 0.548046 0.590201} Si1 253 -1 8 {} O 0.0 {0.620201 0.558213 0.584327} O1 254 -1 1 {} H 0.0 {0.615708 0.566242 0.579957} H1 255 -1 8 {} O 0.0 {0.611274 0.53505 0.581285} O2 256 -1 1 {} H 0.0 {0.591703 0.440313 0.630073} H2 257 -1 8 {} O 0.0 {0.616359 0.54527 0.604069} O3 258 -1 1 {} H 0.0 {0.613142 0.551982 0.610136} H3 259 -1 8 {} O 0.0 {0.595634 0.554404 0.590143} O4 260 -1 1 {} H 0.0 {0.542738 0.647286 0.408794} H4 261 -1 14 {} Si 0.0 {0.475115 0.563691 0.36595} Si1 262 -1 8 {} O 0.0 {0.480298 0.549362 0.371023} O1 263 -1 1 {} H 0.0 {0.474974 0.545664 0.378546} H1 264 -1 8 {} O 0.0 {0.481721 0.574091 0.375202} O2 265 -1 1 {} H 0.0 {0.476258 0.582251 0.37774} H2 266 -1 8 {} O 0.0 {0.481376 0.568204 0.352767} O3 267 -1 1 {} H 0.0 {0.490482 0.571417 0.351155} H3 268 -1 8 {} O 0.0 {0.459136 0.565643 0.365148} O4 269 -1 1 {} H 0.0 {0.457665 0.57304 0.358159} H4 270 -1 14 {} Si 0.0 {0.305677 0.52736 0.436817} Si1 271 -1 8 {} O 0.0 {0.308497 0.54186 0.441643} O1 272 -1 1 {} H 0.0 {0.317748 0.542568 0.444344} H1 273 -1 8 {} O 0.0 {0.301142 0.525837 0.422296} O2 274 -1 1 {} H 0.0 {0.29771 0.517478 0.418897} H2 275 -1 8 {} O 0.0 {0.320435 0.522626 0.434783} O3 276 -1 1 {} H 0.0 {0.320385 0.516456 0.427113} H3 277 -1 8 {} O 0.0 {0.296951 0.516347 0.444193} O4 278 -1 1 {} H 0.0 {0.426031 0.432921 0.278497} H4 279 -1 14 {} Si 0.0 {0.42755 0.459265 0.528757} Si1 280 -1 8 {} O 0.0 {0.414432 0.452254 0.52452} O1 281 -1 1 {} H 0.0 {0.407128 0.45804 0.521438} H1 282 -1 8 {} O 0.0 {0.424704 0.467782 0.541115} O2 283 -1 1 {} H 0.0 {0.42046 0.464447 0.549189} H2 284 -1 8 {} O 0.0 {0.437571 0.448712 0.535259} O3 285 -1 1 {} H 0.0 {0.445986 0.448399 0.529961} H3 286 -1 8 {} O 0.0 {0.433885 0.468901 0.517238} O4 287 -1 1 {} H 0.0 {0.430573 0.478492 0.51881} H4 288 -1 14 {} Si 0.0 {0.515649 0.673272 0.548321} Si1 289 -1 8 {} O 0.0 {0.527679 0.66401 0.551229} O1 290 -1 1 {} H 0.0 {0.527158 0.654733 0.548152} H1 291 -1 8 {} O 0.0 {0.504304 0.662681 0.547304} O2 292 -1 1 {} H 0.0 {0.505059 0.65754 0.538749} H2 293 -1 8 {} O 0.0 {0.512223 0.68487 0.557919} O3 294 -1 1 {} H 0.0 {0.503872 0.683587 0.563208} H3 295 -1 8 {} O 0.0 {0.519181 0.679784 0.534884} O4 296 -1 1 {} H 0.0 {0.447448 0.590565 0.450126} H4 297 -1 14 {} Si 0.0 {0.406111 0.516275 0.407693} Si1 298 -1 8 {} O 0.0 {0.411857 0.502341 0.406613} O1 299 -1 1 {} H 0.0 {0.407921 0.495531 0.412359} H1 300 -1 8 {} O 0.0 {0.409011 0.519592 0.422511} O2 301 -1 1 {} H 0.0 {0.406871 0.51183 0.428745} H2 302 -1 8 {} O 0.0 {0.414354 0.524299 0.396158} O3 303 -1 1 {} H 0.0 {0.412234 0.521221 0.386519} H3 304 -1 8 {} O 0.0 {0.390529 0.515408 0.402818} O4 305 -1 1 {} H 0.0 {0.384268 0.514709 0.411073} H4 306 -1 14 {} Si 0.0 {0.626607 0.580991 0.445765} Si1 307 -1 8 {} O 0.0 {0.615866 0.577537 0.456545} O1 308 -1 1 {} H 0.0 {0.577145 0.59245 0.574578} H1 309 -1 8 {} O 0.0 {0.622196 0.574614 0.432631} O2 310 -1 1 {} H 0.0 {0.628315 0.568201 0.42855} H2 311 -1 8 {} O 0.0 {0.627364 0.596448 0.445299} O3 312 -1 1 {} H 0.0 {0.636846 0.609789 0.458056} H3 313 -1 8 {} O 0.0 {0.639098 0.574307 0.452245} O4 314 -1 1 {} H 0.0 {0.641942 0.579361 0.459951} H4 315 -1 14 {} Si 0.0 {0.331455 0.512656 0.364695} Si1 316 -1 8 {} O 0.0 {0.339885 0.519581 0.353732} O1 317 -1 1 {} H 0.0 {0.529754 0.549015 0.322384} H1 318 -1 8 {} O 0.0 {0.319893 0.522402 0.370725} O2 319 -1 1 {} H 0.0 {0.321643 0.524269 0.380413} H2 320 -1 8 {} O 0.0 {0.324651 0.499178 0.362363} O3 321 -1 1 {} H 0.0 {0.330448 0.493103 0.358667} H3 322 -1 8 {} O 0.0 {0.341116 0.510754 0.376723} O4 323 -1 1 {} H 0.0 {0.350532 0.511247 0.375411} H4 324 -1 14 {} Si 0.0 {0.65843 0.450104 0.443783} Si1 325 -1 8 {} O 0.0 {0.274156 0.374858 0.444019} O1 326 -1 1 {} H 0.0 {0.348897 0.544478 0.40079} H1 327 -1 8 {} O 0.0 {0.657384 0.439326 0.4549} O2 328 -1 1 {} H 0.0 {0.593183 0.392511 0.508801} H2 329 -1 8 {} O 0.0 {0.385059 0.487286 0.572597} O3 330 -1 1 {} H 0.0 {0.467268 0.672809 0.463794} H3 331 -1 8 {} O 0.0 {0.670887 0.4487 0.433723} O4 332 -1 1 {} H 0.0 {0.609788 0.492501 0.477664} H4 333 -1 14 {} Si 0.0 {0.526064 0.452809 0.619402} Si1 334 -1 8 {} O 0.0 {0.524228 0.45705 0.604398} O1 335 -1 1 {} H 0.0 {0.356833 0.423765 0.447822} H1 336 -1 8 {} O 0.0 {0.515074 0.441233 0.620777} O2 337 -1 1 {} H 0.0 {0.513512 0.43491 0.613621} H2 338 -1 8 {} O 0.0 {0.540023 0.445396 0.619031} O3 339 -1 1 {} H 0.0 {0.547463 0.451284 0.615559} H3 340 -1 8 {} O 0.0 {0.524246 0.46404 0.630436} O4 341 -1 1 {} H 0.0 {0.477228 0.433619 0.645379} H4 342 -1 14 {} Si 0.0 {0.51959 0.405204 0.354555} Si1 343 -1 8 {} O 0.0 {0.524432 0.39076 0.349835} O1 344 -1 1 {} H 0.0 {0.517217 0.384534 0.351212} H1 345 -1 8 {} O 0.0 {0.510264 0.404181 0.367525} O2 346 -1 1 {} H 0.0 {0.505963 0.412808 0.369291} H2 347 -1 8 {} O 0.0 {0.532016 0.411717 0.360811} O3 348 -1 1 {} H 0.0 {0.643168 0.447697 0.402668} H3 349 -1 8 {} O 0.0 {0.512865 0.413159 0.342368} O4 350 -1 1 {} H 0.0 {0.513888 0.423172 0.343572} H4 351 -1 14 {} Si 0.0 {0.457315 0.437673 0.558372} Si1 352 -1 8 {} O 0.0 {0.449056 0.426023 0.56467} O1 353 -1 1 {} H 0.0 {0.388151 0.421318 0.636524} H1 354 -1 8 {} O 0.0 {0.462869 0.431947 0.544225} O2 355 -1 1 {} H 0.0 {0.372161 0.398688 0.630112} H2 356 -1 8 {} O 0.0 {0.450337 0.45213 0.559493} O3 357 -1 1 {} H 0.0 {0.443917 0.453129 0.552364} H3 358 -1 8 {} O 0.0 {0.46919 0.437748 0.57012} O4 359 -1 1 {} H 0.0 {0.477017 0.432633 0.566903} H4 360 -1 14 {} Si 0.0 {0.469401 0.630815 0.589581} Si1 361 -1 8 {} O 0.0 {0.491365 0.616275 0.561404} O1 362 -1 1 {} H 0.0 {0.514974 0.561654 0.577119} H1 363 -1 8 {} O 0.0 {0.474753 0.619086 0.581332} O2 364 -1 1 {} H 0.0 {0.525032 0.612119 0.582326} H2 365 -1 8 {} O 0.0 {0.597386 0.482308 0.30532} O3 366 -1 1 {} H 0.0 {0.343275 0.430715 0.354359} H3 367 -1 8 {} O 0.0 {0.497745 0.61783 0.611692} O4 368 -1 1 {} H 0.0 {0.503373 0.470699 0.648177} H4 369 -1 14 {} Si 0.0 {0.416867 0.516743 0.355656} Si1 370 -1 8 {} O 0.0 {0.403799 0.524715 0.352202} O1 371 -1 1 {} H 0.0 {0.397399 0.524429 0.359632} H1 372 -1 8 {} O 0.0 {0.427996 0.526449 0.358639} O2 373 -1 1 {} H 0.0 {0.426842 0.535566 0.362803} H2 374 -1 8 {} O 0.0 {0.414923 0.511327 0.370253} O3 375 -1 1 {} H 0.0 {0.421217 0.503849 0.372408} H3 376 -1 8 {} O 0.0 {0.419789 0.506832 0.344149} O4 377 -1 1 {} H 0.0 {0.449026 0.50055 0.279706} H4 378 -1 14 {} Si 0.0 {0.50245 0.432738 0.545339} Si1 379 -1 8 {} O 0.0 {0.460743 0.340268 0.352877} O1 380 -1 1 {} H 0.0 {0.310181 0.403572 0.374616} H1 381 -1 8 {} O 0.0 {0.491197 0.422921 0.540158} O2 382 -1 1 {} H 0.0 {0.551508 0.488818 0.594456} H2 383 -1 8 {} O 0.0 {0.499821 0.446824 0.537651} O3 384 -1 1 {} H 0.0 {0.491963 0.445184 0.531084} H3 385 -1 8 {} O 0.0 {0.507432 0.440917 0.563582} O4 386 -1 1 {} H 0.0 {0.502876 0.449191 0.565505} H4 387 -1 14 {} Si 0.0 {0.596453 0.501309 0.576224} Si1 388 -1 8 {} O 0.0 {0.450914 0.316683 0.398126} O1 389 -1 1 {} H 0.0 {0.458589 0.321809 0.399142} H1 390 -1 8 {} O 0.0 {0.58985 0.502264 0.561918} O2 391 -1 1 {} H 0.0 {0.592944 0.555241 0.580738} H2 392 -1 8 {} O 0.0 {0.596119 0.486198 0.580416} O3 393 -1 1 {} H 0.0 {0.573805 0.466078 0.566553} H3 394 -1 8 {} O 0.0 {0.588101 0.507055 0.587509} O4 395 -1 1 {} H 0.0 {0.592912 0.506731 0.59633} H4 396 -1 14 {} Si 0.0 {0.612904 0.481728 0.40633} Si1 397 -1 8 {} O 0.0 {0.607373 0.486012 0.392796} O1 398 -1 1 {} H 0.0 {0.598356 0.49083 0.393719} H1 399 -1 8 {} O 0.0 {0.602745 0.486148 0.417999} O2 400 -1 1 {} H 0.0 {0.596501 0.478867 0.421174} H2 401 -1 8 {} O 0.0 {0.612485 0.466181 0.4072} O3 402 -1 1 {} H 0.0 {0.605889 0.462256 0.401629} H3 403 -1 8 {} O 0.0 {0.676761 0.481782 0.424966} O4 404 -1 1 {} H 0.0 {0.58472 0.422096 0.62566} H4 405 -1 14 {} Si 0.0 {0.327257 0.382743 0.410974} Si1 406 -1 8 {} O 0.0 {0.516708 0.42555 0.540558} O1 407 -1 1 {} H 0.0 {0.337437 0.53225 0.556318} H1 408 -1 8 {} O 0.0 {0.623866 0.410506 0.524428} O2 409 -1 1 {} H 0.0 {0.333411 0.315353 0.474719} H2 410 -1 8 {} O 0.0 {0.338104 0.390011 0.41931} O3 411 -1 1 {} H 0.0 {0.335155 0.39899 0.421301} H3 412 -1 8 {} O 0.0 {0.336237 0.375666 0.400085} O4 413 -1 1 {} H 0.0 {0.467355 0.346168 0.349402} H4 414 -1 14 {} Si 0.0 {0.454396 0.435402 0.314002} Si1 415 -1 8 {} O 0.0 {0.45633 0.436941 0.298516} O1 416 -1 1 {} H 0.0 {0.461152 0.444841 0.296276} H1 417 -1 8 {} O 0.0 {0.45206 0.421433 0.320662} O2 418 -1 1 {} H 0.0 {0.56418 0.638272 0.564961} H2 419 -1 8 {} O 0.0 {0.494677 0.548877 0.684445} O3 420 -1 1 {} H 0.0 {0.370583 0.334406 0.454778} H3 421 -1 8 {} O 0.0 {0.560302 0.629481 0.569036} O4 422 -1 1 {} H 0.0 {0.558351 0.623106 0.562354} H4 423 -1 14 {} Si 0.0 {0.536357 0.333778 0.403007} Si1 424 -1 8 {} O 0.0 {0.537002 0.347097 0.40839} O1 425 -1 1 {} H 0.0 {0.483778 0.349809 0.430095} H1 426 -1 8 {} O 0.0 {0.331182 0.480108 0.601962} O2 427 -1 1 {} H 0.0 {0.521376 0.327068 0.40426} H2 428 -1 8 {} O 0.0 {0.538459 0.334873 0.388129} O3 429 -1 1 {} H 0.0 {0.547358 0.339891 0.386201} H3 430 -1 8 {} O 0.0 {0.546371 0.324859 0.410758} O4 431 -1 1 {} H 0.0 {0.481548 0.316275 0.443628} H4 432 -1 14 {} Si 0.0 {0.642866 0.620224 0.476347} Si1 433 -1 8 {} O 0.0 {0.657354 0.614015 0.476033} O1 434 -1 1 {} H 0.0 {0.581624 0.599171 0.614329} H1 435 -1 8 {} O 0.0 {0.635013 0.618479 0.462615} O2 436 -1 1 {} H 0.0 {0.621335 0.572914 0.410922} H2 437 -1 8 {} O 0.0 {0.635791 0.613512 0.487942} O3 438 -1 1 {} H 0.0 {0.619748 0.626397 0.455425} H3 439 -1 8 {} O 0.0 {0.645057 0.633628 0.483387} O4 440 -1 1 {} H 0.0 {0.59142 0.539877 0.476209} H4 441 -1 14 {} Si 0.0 {0.572392 0.691834 0.483105} Si1 442 -1 8 {} O 0.0 {0.331346 0.575851 0.415699} O1 443 -1 1 {} H 0.0 {0.5916 0.675076 0.468531} H1 444 -1 8 {} O 0.0 {0.561515 0.683884 0.479699} O2 445 -1 1 {} H 0.0 {0.43463 0.638699 0.507275} H2 446 -1 8 {} O 0.0 {0.566703 0.700931 0.494501} O3 447 -1 1 {} H 0.0 {0.452571 0.595334 0.557165} H3 448 -1 8 {} O 0.0 {0.582901 0.681607 0.488709} O4 449 -1 1 {} H 0.0 {0.579203 0.673274 0.492049} H4 450 -1 14 {} Si 0.0 {0.393994 0.626848 0.503421} Si1 451 -1 8 {} O 0.0 {0.396443 0.612681 0.496635} O1 452 -1 1 {} H 0.0 {0.44439 0.654352 0.470709} H1 453 -1 8 {} O 0.0 {0.380485 0.627392 0.511285} O2 454 -1 1 {} H 0.0 {0.373043 0.631237 0.506222} H2 455 -1 8 {} O 0.0 {0.406662 0.627889 0.512416} O3 456 -1 1 {} H 0.0 {0.407428 0.621821 0.520064} H3 457 -1 8 {} O 0.0 {0.394449 0.637533 0.491716} O4 458 -1 1 {} H 0.0 {0.343812 0.511708 0.485692} H4 459 -1 14 {} Si 0.0 {0.679777 0.52863 0.50619} Si1 460 -1 8 {} O 0.0 {0.679435 0.524121 0.520982} O1 461 -1 1 {} H 0.0 {0.606964 0.648116 0.54279} H1 462 -1 8 {} O 0.0 {0.690484 0.540974 0.504873} O2 463 -1 1 {} H 0.0 {0.412032 0.306955 0.468975} H2 464 -1 8 {} O 0.0 {0.6665 0.53661 0.504216} O3 465 -1 1 {} H 0.0 {0.32346 0.417338 0.585385} H3 466 -1 8 {} O 0.0 {0.464972 0.645578 0.360335} O4 467 -1 1 {} H 0.0 {0.462789 0.679174 0.389913} H4 468 -1 14 {} Si 0.0 {0.633675 0.44579 0.53606} Si1 469 -1 8 {} O 0.0 {0.648889 0.444657 0.533301} O1 470 -1 1 {} H 0.0 {0.651751 0.453524 0.529706} H1 471 -1 8 {} O 0.0 {0.345613 0.567807 0.510456} O2 472 -1 1 {} H 0.0 {0.35073 0.574735 0.505503} H2 473 -1 8 {} O 0.0 {0.267965 0.452437 0.459233} O3 474 -1 1 {} H 0.0 {0.269898 0.461635 0.457826} H3 475 -1 8 {} O 0.0 {0.628869 0.437501 0.523514} O4 476 -1 1 {} H 0.0 {0.626537 0.428573 0.526401} H4 477 -1 14 {} Si 0.0 {0.609453 0.582092 0.364198} Si1 478 -1 8 {} O 0.0 {0.612569 0.568415 0.357598} O1 479 -1 1 {} H 0.0 {0.549453 0.663852 0.551016} H1 480 -1 8 {} O 0.0 {0.618173 0.594707 0.35982} O2 481 -1 1 {} H 0.0 {0.618375 0.601181 0.367335} H2 482 -1 8 {} O 0.0 {0.595389 0.58676 0.360412} O3 483 -1 1 {} H 0.0 {0.611192 0.62227 0.379682} H3 484 -1 8 {} O 0.0 {0.366451 0.607381 0.56793} O4 485 -1 1 {} H 0.0 {0.519648 0.460101 0.638297} H4 486 -1 14 {} Si 0.0 {0.599431 0.514197 0.528944} Si1 487 -1 8 {} O 0.0 {0.59036 0.524232 0.536184} O1 488 -1 1 {} H 0.0 {0.586045 0.526999 0.544713} H1 489 -1 8 {} O 0.0 {0.613982 0.52 0.528367} O2 490 -1 1 {} H 0.0 {0.541982 0.57285 0.610708} H2 491 -1 8 {} O 0.0 {0.599654 0.499304 0.534523} O3 492 -1 1 {} H 0.0 {0.597267 0.499551 0.543998} H3 493 -1 8 {} O 0.0 {0.594512 0.514123 0.514687} O4 494 -1 1 {} H 0.0 {0.591157 0.548909 0.509069} H4 495 -1 14 {} Si 0.0 {0.300276 0.331808 0.464316} Si1 496 -1 8 {} O 0.0 {0.331571 0.419661 0.604398} O1 497 -1 1 {} H 0.0 {0.338529 0.415774 0.609862} H1 498 -1 8 {} O 0.0 {0.30673 0.342699 0.455846} O2 499 -1 1 {} H 0.0 {0.594907 0.425117 0.55076} H2 500 -1 8 {} O 0.0 {0.287698 0.337389 0.471759} O3 501 -1 1 {} H 0.0 {0.549611 0.453246 0.270591} H3 502 -1 8 {} O 0.0 {0.338997 0.33857 0.408636} O4 503 -1 1 {} H 0.0 {0.539474 0.443153 0.273802} H4 504 -1 14 {} Si 0.0 {0.382243 0.440471 0.315603} Si1 505 -1 8 {} O 0.0 {0.37212 0.43328 0.304876} O1 506 -1 1 {} H 0.0 {0.362997 0.433376 0.308507} H1 507 -1 8 {} O 0.0 {0.375406 0.453425 0.320358} O2 508 -1 1 {} H 0.0 {0.373613 0.453719 0.330072} H2 509 -1 8 {} O 0.0 {0.382419 0.430744 0.328236} O3 510 -1 1 {} H 0.0 {0.391196 0.431239 0.332675} H3 511 -1 8 {} O 0.0 {0.395311 0.444273 0.308536} O4 512 -1 1 {} H 0.0 {0.356633 0.405761 0.370024} H4 513 -1 14 {} Si 0.0 {0.578085 0.446615 0.349604} Si1 514 -1 8 {} O 0.0 {0.56283 0.445837 0.350978} O1 515 -1 1 {} H 0.0 {0.548002 0.4569 0.325984} H1 516 -1 8 {} O 0.0 {0.580709 0.431688 0.345237} O2 517 -1 1 {} H 0.0 {0.520579 0.476319 0.306932} H2 518 -1 8 {} O 0.0 {0.583948 0.457295 0.33992} O3 519 -1 1 {} H 0.0 {0.522629 0.429618 0.320879} H3 520 -1 8 {} O 0.0 {0.585264 0.44834 0.363498} O4 521 -1 1 {} H 0.0 {0.63085 0.530223 0.592491} H4 522 -1 14 {} Si 0.0 {0.528552 0.710716 0.468302} Si1 523 -1 8 {} O 0.0 {0.540325 0.709092 0.461066} O1 524 -1 1 {} H 0.0 {0.534073 0.692195 0.504365} H1 525 -1 8 {} O 0.0 {0.650689 0.482825 0.407461} O2 526 -1 1 {} H 0.0 {0.645886 0.473768 0.4071} H2 527 -1 8 {} O 0.0 {0.553026 0.687429 0.447328} O3 528 -1 1 {} H 0.0 {0.513612 0.715576 0.461619} H3 529 -1 8 {} O 0.0 {0.582193 0.702643 0.466293} O4 530 -1 1 {} H 0.0 {0.482947 0.663816 0.374724} H4 531 -1 14 {} Si 0.0 {0.446104 0.487234 0.4226} Si1 532 -1 8 {} O 0.0 {0.434123 0.481689 0.431259} O1 533 -1 1 {} H 0.0 {0.432896 0.471807 0.42959} H1 534 -1 8 {} O 0.0 {0.455913 0.475271 0.420803} O2 535 -1 1 {} H 0.0 {0.465761 0.477522 0.421127} H2 536 -1 8 {} O 0.0 {0.440961 0.494989 0.409485} O3 537 -1 1 {} H 0.0 {0.431473 0.498163 0.410323} H3 538 -1 8 {} O 0.0 {0.454333 0.497689 0.430777} O4 539 -1 1 {} H 0.0 {0.458022 0.505322 0.425577} H4 540 -1 14 {} Si 0.0 {0.537286 0.493162 0.61019} Si1 541 -1 8 {} O 0.0 {0.534027 0.50862 0.608445} O1 542 -1 1 {} H 0.0 {0.526081 0.511186 0.614064} H1 543 -1 8 {} O 0.0 {0.524504 0.486914 0.60392} O2 544 -1 1 {} H 0.0 {0.439181 0.420022 0.629318} H2 545 -1 8 {} O 0.0 {0.550765 0.488889 0.604496} O3 546 -1 1 {} H 0.0 {0.483899 0.424143 0.605504} H3 547 -1 8 {} O 0.0 {0.535274 0.49079 0.62567} O4 548 -1 1 {} H 0.0 {0.544765 0.438297 0.60042} H4 549 -1 14 {} Si 0.0 {0.502096 0.592036 0.588654} Si1 550 -1 8 {} O 0.0 {0.502771 0.595725 0.604059} O1 551 -1 1 {} H 0.0 {0.546876 0.588803 0.619982} H1 552 -1 8 {} O 0.0 {0.489795 0.598212 0.580799} O2 553 -1 1 {} H 0.0 {0.492534 0.611469 0.553015} H2 554 -1 8 {} O 0.0 {0.514596 0.595524 0.579332} O3 555 -1 1 {} H 0.0 {0.516684 0.588053 0.573162} H3 556 -1 8 {} O 0.0 {0.501544 0.576478 0.586474} O4 557 -1 1 {} H 0.0 {0.419393 0.640172 0.504669} H4 558 -1 14 {} Si 0.0 {0.602645 0.619019 0.554632} Si1 559 -1 8 {} O 0.0 {0.603526 0.626477 0.568108} O1 560 -1 1 {} H 0.0 {0.547004 0.523638 0.606033} H1 561 -1 8 {} O 0.0 {0.587963 0.619917 0.549372} O2 562 -1 1 {} H 0.0 {0.643767 0.602216 0.547363} H2 563 -1 8 {} O 0.0 {0.61025 0.62437 0.542167} O3 564 -1 1 {} H 0.0 {0.578475 0.654148 0.414012} H3 565 -1 8 {} O 0.0 {0.607114 0.604997 0.557354} O4 566 -1 1 {} H 0.0 {0.584326 0.610773 0.549383} H4 567 -1 14 {} Si 0.0 {0.413469 0.395152 0.617922} Si1 568 -1 8 {} O 0.0 {0.401471 0.388058 0.610269} O1 569 -1 1 {} H 0.0 {0.445268 0.483495 0.673061} H1 570 -1 8 {} O 0.0 {0.50402 0.708556 0.427753} O2 571 -1 1 {} H 0.0 {0.392554 0.491715 0.590203} H2 572 -1 8 {} O 0.0 {0.427701 0.388406 0.615569} O3 573 -1 1 {} H 0.0 {0.427827 0.383484 0.607308} H3 574 -1 8 {} O 0.0 {0.510287 0.706418 0.490145} O4 575 -1 1 {} H 0.0 {0.504589 0.698902 0.486772} H4 576 -1 14 {} Si 0.0 {0.463105 0.567569 0.492917} Si1 577 -1 8 {} O 0.0 {0.471152 0.556189 0.486837} O1 578 -1 1 {} H 0.0 {0.480164 0.559189 0.486188} H1 579 -1 8 {} O 0.0 {0.467388 0.581733 0.487981} O2 580 -1 1 {} H 0.0 {0.460347 0.587796 0.489069} H2 581 -1 8 {} O 0.0 {0.448523 0.564335 0.489606} O3 582 -1 1 {} H 0.0 {0.444813 0.55826 0.496028} H3 583 -1 8 {} O 0.0 {0.465879 0.566506 0.508229} O4 584 -1 1 {} H 0.0 {0.463324 0.557054 0.511569} H4 585 -1 14 {} Si 0.0 {0.388655 0.330479 0.469} Si1 586 -1 8 {} O 0.0 {0.379409 0.334966 0.481029} O1 587 -1 1 {} H 0.0 {0.486111 0.5531 0.685112} H1 588 -1 8 {} O 0.0 {0.379368 0.32618 0.457116} O2 589 -1 1 {} H 0.0 {0.471893 0.299508 0.522343} H2 590 -1 8 {} O 0.0 {0.398525 0.340646 0.463617} O3 591 -1 1 {} H 0.0 {0.334968 0.355422 0.462108} H3 592 -1 8 {} O 0.0 {0.39734 0.317516 0.473184} O4 593 -1 1 {} H 0.0 {0.541263 0.320781 0.431809} H4 594 -1 14 {} Si 0.0 {0.499768 0.59265 0.430205} Si1 595 -1 8 {} O 0.0 {0.497339 0.607225 0.436929} O1 596 -1 1 {} H 0.0 {0.500547 0.614852 0.431805} H1 597 -1 8 {} O 0.0 {0.494233 0.58164 0.438981} O2 598 -1 1 {} H 0.0 {0.493903 0.583105 0.449081} H2 599 -1 8 {} O 0.0 {0.49211 0.594562 0.416509} O3 600 -1 1 {} H 0.0 {0.482784 0.591852 0.414996} H3 601 -1 8 {} O 0.0 {0.514996 0.590759 0.429558} O4 602 -1 1 {} H 0.0 {0.517961 0.582243 0.433902} H4 603 -1 14 {} Si 0.0 {0.494799 0.437549 0.373102} Si1 604 -1 8 {} O 0.0 {0.492965 0.449308 0.362818} O1 605 -1 1 {} H 0.0 {0.493835 0.445451 0.353545} H1 606 -1 8 {} O 0.0 {0.507708 0.434546 0.38077} O2 607 -1 1 {} H 0.0 {0.512958 0.442799 0.382012} H2 608 -1 8 {} O 0.0 {0.485136 0.439593 0.38517} O3 609 -1 1 {} H 0.0 {0.53482 0.388039 0.39337} H3 610 -1 8 {} O 0.0 {0.488191 0.425155 0.366926} O4 611 -1 1 {} H 0.0 {0.55622 0.436257 0.367498} H4 612 -1 14 {} Si 0.0 {0.555293 0.525448 0.478043} Si1 613 -1 8 {} O 0.0 {0.546697 0.486788 0.475129} O1 614 -1 1 {} H 0.0 {0.545743 0.477363 0.472711} H1 615 -1 8 {} O 0.0 {0.569036 0.520435 0.482945} O2 616 -1 1 {} H 0.0 {0.576302 0.526452 0.479589} H2 617 -1 8 {} O 0.0 {0.557522 0.53542 0.466778} O3 618 -1 1 {} H 0.0 {0.54944 0.537906 0.461754} H3 619 -1 8 {} O 0.0 {0.550792 0.532397 0.489025} O4 620 -1 1 {} H 0.0 {0.5608 0.610768 0.454435} H4 621 -1 14 {} Si 0.0 {0.489754 0.484947 0.374134} Si1 622 -1 8 {} O 0.0 {0.487046 0.480049 0.358417} O1 623 -1 1 {} H 0.0 {0.48664 0.470129 0.358865} H1 624 -1 8 {} O 0.0 {0.485382 0.473058 0.384252} O2 625 -1 1 {} H 0.0 {0.457828 0.378459 0.414481} H2 626 -1 8 {} O 0.0 {0.505544 0.486377 0.375593} O3 627 -1 1 {} H 0.0 {0.508123 0.495471 0.376402} H3 628 -1 8 {} O 0.0 {0.481257 0.497606 0.377162} O4 629 -1 1 {} H 0.0 {0.457359 0.535545 0.323945} H4 630 -1 14 {} Si 0.0 {0.612811 0.671975 0.46497} Si1 631 -1 8 {} O 0.0 {0.597824 0.669036 0.463618} O1 632 -1 1 {} H 0.0 {0.504025 0.71809 0.446897} H1 633 -1 8 {} O 0.0 {0.618379 0.671412 0.479834} O2 634 -1 1 {} H 0.0 {0.621776 0.680474 0.482125} H2 635 -1 8 {} O 0.0 {0.622027 0.663614 0.455587} O3 636 -1 1 {} H 0.0 {0.588318 0.576623 0.518154} H3 637 -1 8 {} O 0.0 {0.616033 0.686856 0.462551} O4 638 -1 1 {} H 0.0 {0.624339 0.687276 0.456709} H4 639 -1 14 {} Si 0.0 {0.380538 0.497004 0.561452} Si1 640 -1 8 {} O 0.0 {0.367841 0.504673 0.566831} O1 641 -1 1 {} H 0.0 {0.471207 0.454421 0.594624} H1 642 -1 8 {} O 0.0 {0.391471 0.572885 0.614847} O2 643 -1 1 {} H 0.0 {0.40043 0.595151 0.573612} H2 644 -1 8 {} O 0.0 {0.391658 0.50817 0.557048} O3 645 -1 1 {} H 0.0 {0.347522 0.559603 0.505598} H3 646 -1 8 {} O 0.0 {0.375621 0.490155 0.548374} O4 647 -1 1 {} H 0.0 {0.502206 0.456662 0.653843} H4 648 -1 14 {} Si 0.0 {0.570796 0.583527 0.335996} Si1 649 -1 8 {} O 0.0 {0.581381 0.583885 0.324329} O1 650 -1 1 {} H 0.0 {0.588528 0.59046 0.326089} H1 651 -1 8 {} O 0.0 {0.569063 0.568941 0.341774} O2 652 -1 1 {} H 0.0 {0.442901 0.580808 0.317973} H2 653 -1 8 {} O 0.0 {0.273239 0.404423 0.43495} O3 654 -1 1 {} H 0.0 {0.275386 0.395761 0.438101} H3 655 -1 8 {} O 0.0 {0.556347 0.588115 0.332072} O4 656 -1 1 {} H 0.0 {0.549955 0.58337 0.337995} H4 657 -1 14 {} Si 0.0 {0.569508 0.656532 0.542665} Si1 658 -1 8 {} O 0.0 {0.562489 0.647183 0.532126} O1 659 -1 1 {} H 0.0 {0.563623 0.650994 0.523027} H1 660 -1 8 {} O 0.0 {0.575843 0.64663 0.553672} O2 661 -1 1 {} H 0.0 {0.447122 0.640393 0.566108} H2 662 -1 8 {} O 0.0 {0.580226 0.665073 0.535612} O3 663 -1 1 {} H 0.0 {0.38683 0.521523 0.384656} H3 664 -1 8 {} O 0.0 {0.558 0.665912 0.54886} O4 665 -1 1 {} H 0.0 {0.619912 0.654063 0.456841} H4 666 -1 14 {} Si 0.0 {0.410168 0.542263 0.628584} Si1 667 -1 8 {} O 0.0 {0.417155 0.536669 0.615605} O1 668 -1 1 {} H 0.0 {0.423698 0.529168 0.618225} H1 669 -1 8 {} O 0.0 {0.419253 0.554012 0.633957} O2 670 -1 1 {} H 0.0 {0.424577 0.558752 0.62669} H2 671 -1 8 {} O 0.0 {0.395532 0.54756 0.627585} O3 672 -1 1 {} H 0.0 {0.39246 0.545934 0.618312} H3 673 -1 8 {} O 0.0 {0.408926 0.529849 0.638117} O4 674 -1 1 {} H 0.0 {0.399261 0.527797 0.640024} H4 675 -1 14 {} Si 0.0 {0.311561 0.431495 0.364982} Si1 676 -1 8 {} O 0.0 {0.3257 0.431703 0.372115} O1 677 -1 1 {} H 0.0 {0.325947 0.424837 0.379107} H1 678 -1 8 {} O 0.0 {0.305635 0.417676 0.360449} O2 679 -1 1 {} H 0.0 {0.294607 0.492869 0.404909} H2 680 -1 8 {} O 0.0 {0.300022 0.438696 0.372037} O3 681 -1 1 {} H 0.0 {0.304224 0.446139 0.376596} H3 682 -1 8 {} O 0.0 {0.314555 0.437908 0.350849} O4 683 -1 1 {} H 0.0 {0.322541 0.443569 0.352114} H4 684 -1 14 {} Si 0.0 {0.412706 0.574162 0.32551} Si1 685 -1 8 {} O 0.0 {0.402764 0.563149 0.321004} O1 686 -1 1 {} H 0.0 {0.397267 0.558637 0.327407} H1 687 -1 8 {} O 0.0 {0.426302 0.570796 0.318667} O2 688 -1 1 {} H 0.0 {0.42705 0.561395 0.315859} H2 689 -1 8 {} O 0.0 {0.410051 0.588806 0.322179} O3 690 -1 1 {} H 0.0 {0.417931 0.594735 0.320695} H3 691 -1 8 {} O 0.0 {0.414408 0.572915 0.340762} O4 692 -1 1 {} H 0.0 {0.407833 0.567794 0.346467} H4 693 -1 14 {} Si 0.0 {0.549125 0.41388 0.289691} Si1 694 -1 8 {} O 0.0 {0.541851 0.402828 0.298071} O1 695 -1 1 {} H 0.0 {0.533253 0.406323 0.300167} H1 696 -1 8 {} O 0.0 {0.551389 0.40754 0.276009} O2 697 -1 1 {} H 0.0 {0.560588 0.403982 0.275951} H2 698 -1 8 {} O 0.0 {0.539477 0.42556 0.288537} O3 699 -1 1 {} H 0.0 {0.530241 0.42226 0.292044} H3 700 -1 8 {} O 0.0 {0.561384 0.419764 0.296449} O4 701 -1 1 {} H 0.0 {0.49639 0.378988 0.334571} H4 702 -1 14 {} Si 0.0 {0.409238 0.544358 0.533464} Si1 703 -1 8 {} O 0.0 {0.398476 0.533912 0.535581} O1 704 -1 1 {} H 0.0 {0.401477 0.524796 0.53378} H1 705 -1 8 {} O 0.0 {0.410452 0.555089 0.544809} O2 706 -1 1 {} H 0.0 {0.41029 0.565339 0.542857} H2 707 -1 8 {} O 0.0 {0.424009 0.539831 0.532101} O3 708 -1 1 {} H 0.0 {0.429772 0.541732 0.54052} H3 709 -1 8 {} O 0.0 {0.40494 0.551894 0.520451} O4 710 -1 1 {} H 0.0 {0.409084 0.549432 0.511734} H4 711 -1 14 {} Si 0.0 {0.373075 0.372135 0.518071} Si1 712 -1 8 {} O 0.0 {0.369929 0.386918 0.519327} O1 713 -1 1 {} H 0.0 {0.375565 0.3947 0.515743} H1 714 -1 8 {} O 0.0 {0.388253 0.367298 0.518109} O2 715 -1 1 {} H 0.0 {0.393242 0.370378 0.50957} H2 716 -1 8 {} O 0.0 {0.366199 0.361744 0.527261} O3 717 -1 1 {} H 0.0 {0.443304 0.379108 0.515244} H3 718 -1 8 {} O 0.0 {0.369792 0.369911 0.502858} O4 719 -1 1 {} H 0.0 {0.371863 0.355299 0.532205} H4 720 -1 14 {} Si 0.0 {0.40744 0.418075 0.395502} Si1 721 -1 8 {} O 0.0 {0.391686 0.417179 0.396214} O1 722 -1 1 {} H 0.0 {0.387281 0.425072 0.392523} H1 723 -1 8 {} O 0.0 {0.412076 0.432302 0.390207} O2 724 -1 1 {} H 0.0 {0.443837 0.386876 0.436131} H2 725 -1 8 {} O 0.0 {0.413157 0.41952 0.409997} O3 726 -1 1 {} H 0.0 {0.405981 0.417662 0.416463} H3 727 -1 8 {} O 0.0 {0.414227 0.407168 0.386992} O4 728 -1 1 {} H 0.0 {0.392948 0.446153 0.431017} H4 729 -1 14 {} Si 0.0 {0.348846 0.626635 0.484977} Si1 730 -1 8 {} O 0.0 {0.346263 0.611985 0.481154} O1 731 -1 1 {} H 0.0 {0.368682 0.605999 0.559016} H1 732 -1 8 {} O 0.0 {0.45722 0.589593 0.449843} O2 733 -1 1 {} H 0.0 {0.461247 0.595601 0.456511} H2 734 -1 8 {} O 0.0 {0.354279 0.625849 0.499409} O3 735 -1 1 {} H 0.0 {0.356372 0.393427 0.591544} H3 736 -1 8 {} O 0.0 {0.454214 0.480608 0.674633} O4 737 -1 1 {} H 0.0 {0.455541 0.472068 0.670038} H4 738 -1 14 {} Si 0.0 {0.496604 0.630846 0.602592} Si1 739 -1 8 {} O 0.0 {0.505959 0.631371 0.590306} O1 740 -1 1 {} H 0.0 {0.524142 0.674707 0.462975} H1 741 -1 8 {} O 0.0 {0.304656 0.472986 0.465532} O2 742 -1 1 {} H 0.0 {0.529019 0.516699 0.637884} H2 743 -1 8 {} O 0.0 {0.498913 0.642121 0.61316} O3 744 -1 1 {} H 0.0 {0.490858 0.645426 0.617578} H3 745 -1 8 {} O 0.0 {0.481477 0.63372 0.598904} O4 746 -1 1 {} H 0.0 {0.431267 0.492623 0.596335} H4 747 -1 14 {} Si 0.0 {0.579914 0.467495 0.618515} Si1 748 -1 8 {} O 0.0 {0.583195 0.458446 0.630815} O1 749 -1 1 {} H 0.0 {0.588306 0.477798 0.484188} H1 750 -1 8 {} O 0.0 {0.564873 0.465927 0.614905} O2 751 -1 1 {} H 0.0 {0.561225 0.474893 0.612857} H2 752 -1 8 {} O 0.0 {0.584418 0.482136 0.621644} O3 753 -1 1 {} H 0.0 {0.592086 0.482297 0.627004} H3 754 -1 8 {} O 0.0 {0.589469 0.4609 0.608742} O4 755 -1 1 {} H 0.0 {0.559371 0.489438 0.545444} H4 756 -1 14 {} Si 0.0 {0.51374 0.316911 0.487727} Si1 757 -1 8 {} O 0.0 {0.513473 0.315848 0.503109} O1 758 -1 1 {} H 0.0 {0.516693 0.307015 0.505925} H1 759 -1 8 {} O 0.0 {0.517888 0.303621 0.48159} O2 760 -1 1 {} H 0.0 {0.542392 0.436658 0.495409} H2 761 -1 8 {} O 0.0 {0.499438 0.320426 0.482758} O3 762 -1 1 {} H 0.0 {0.588645 0.56923 0.313183} H3 763 -1 8 {} O 0.0 {0.524232 0.328417 0.486476} O4 764 -1 1 {} H 0.0 {0.52461 0.333813 0.494828} H4 765 -1 14 {} Si 0.0 {0.408977 0.328769 0.505678} Si1 766 -1 8 {} O 0.0 {0.393985 0.331206 0.506275} O1 767 -1 1 {} H 0.0 {0.390731 0.33111 0.515818} H1 768 -1 8 {} O 0.0 {0.41704 0.340813 0.500221} O2 769 -1 1 {} H 0.0 {0.425941 0.345489 0.499635} H2 770 -1 8 {} O 0.0 {0.414998 0.323646 0.519388} O3 771 -1 1 {} H 0.0 {0.423926 0.328437 0.52081} H3 772 -1 8 {} O 0.0 {0.41036 0.31698 0.495906} O4 773 -1 1 {} H 0.0 {0.321831 0.348094 0.413652} H4 774 -1 14 {} Si 0.0 {0.337957 0.430058 0.438221} Si1 775 -1 8 {} O 0.0 {0.335153 0.420524 0.425705} O1 776 -1 1 {} H 0.0 {0.496835 0.650852 0.520412} H1 777 -1 8 {} O 0.0 {0.346852 0.424138 0.450203} O2 778 -1 1 {} H 0.0 {0.350913 0.316816 0.459103} H2 779 -1 8 {} O 0.0 {0.346587 0.443131 0.433645} O3 780 -1 1 {} H 0.0 {0.284692 0.427282 0.506204} H3 781 -1 8 {} O 0.0 {0.323404 0.432658 0.444049} O4 782 -1 1 {} H 0.0 {0.278548 0.445604 0.483975} H4 783 -1 14 {} Si 0.0 {0.531374 0.579928 0.504232} Si1 784 -1 8 {} O 0.0 {0.515759 0.579373 0.505282} O1 785 -1 1 {} H 0.0 {0.510394 0.581615 0.513253} H1 786 -1 8 {} O 0.0 {0.535763 0.589382 0.515431} O2 787 -1 1 {} H 0.0 {0.544058 0.587531 0.519889} H2 788 -1 8 {} O 0.0 {0.538879 0.566404 0.506354} O3 789 -1 1 {} H 0.0 {0.534891 0.558186 0.503106} H3 790 -1 8 {} O 0.0 {0.536701 0.587134 0.491217} O4 791 -1 1 {} H 0.0 {0.530472 0.594325 0.487711} H4 792 -1 14 {} Si 0.0 {0.432996 0.581051 0.610732} Si1 793 -1 8 {} O 0.0 {0.437743 0.57156 0.622145} O1 794 -1 1 {} H 0.0 {0.447938 0.570264 0.622834} H1 795 -1 8 {} O 0.0 {0.432517 0.596608 0.615882} O2 796 -1 1 {} H 0.0 {0.427818 0.602026 0.609312} H2 797 -1 8 {} O 0.0 {0.442501 0.579884 0.598607} O3 798 -1 1 {} H 0.0 {0.445552 0.58732 0.592943} H3 799 -1 8 {} O 0.0 {0.418676 0.576411 0.606305} O4 800 -1 1 {} H 0.0 {0.418823 0.573458 0.59684} H4 801 -1 14 {} Si 0.0 {0.420347 0.324414 0.430398} Si1 802 -1 8 {} O 0.0 {0.429289 0.335163 0.424081} O1 803 -1 1 {} H 0.0 {0.323451 0.324947 0.502059} H1 804 -1 8 {} O 0.0 {0.416603 0.328647 0.44522} O2 805 -1 1 {} H 0.0 {0.311819 0.298682 0.495267} H2 806 -1 8 {} O 0.0 {0.407787 0.323922 0.421412} O3 807 -1 1 {} H 0.0 {0.418158 0.377824 0.413424} H3 808 -1 8 {} O 0.0 {0.429019 0.311914 0.43205} O4 809 -1 1 {} H 0.0 {0.463262 0.367044 0.458623} H4 810 -1 14 {} Si 0.0 {0.394918 0.638692 0.423332} Si1 811 -1 8 {} O 0.0 {0.395198 0.635564 0.408001} O1 812 -1 1 {} H 0.0 {0.403017 0.630235 0.405171} H1 813 -1 8 {} O 0.0 {0.380414 0.643477 0.427966} O2 814 -1 1 {} H 0.0 {0.375701 0.648806 0.421378} H2 815 -1 8 {} O 0.0 {0.397077 0.624789 0.430059} O3 816 -1 1 {} H 0.0 {0.581928 0.651601 0.499521} H3 817 -1 8 {} O 0.0 {0.406531 0.648737 0.427645} O4 818 -1 1 {} H 0.0 {0.407358 0.649363 0.43782} H4 819 -1 14 {} Si 0.0 {0.562908 0.579029 0.382626} Si1 820 -1 8 {} O 0.0 {0.552997 0.570329 0.374523} O1 821 -1 1 {} H 0.0 {0.547948 0.575658 0.368125} H1 822 -1 8 {} O 0.0 {0.572502 0.584943 0.372211} O2 823 -1 1 {} H 0.0 {0.650765 0.52855 0.53458} H2 824 -1 8 {} O 0.0 {0.582518 0.443992 0.493923} O3 825 -1 1 {} H 0.0 {0.589259 0.448948 0.489203} H3 826 -1 8 {} O 0.0 {0.571032 0.572508 0.394094} O4 827 -1 1 {} H 0.0 {0.575304 0.563962 0.337225} H4 828 -1 14 {} Si 0.0 {0.454162 0.43035 0.604688} Si1 829 -1 8 {} O 0.0 {0.449455 0.41995 0.593325} O1 830 -1 1 {} H 0.0 {0.462535 0.413544 0.617566} H1 831 -1 8 {} O 0.0 {0.467929 0.435004 0.598709} O2 832 -1 1 {} H 0.0 {0.467893 0.435366 0.588561} H2 833 -1 8 {} O 0.0 {0.445293 0.443316 0.606857} O3 834 -1 1 {} H 0.0 {0.439961 0.4459 0.599025} H3 835 -1 8 {} O 0.0 {0.454669 0.418699 0.615317} O4 836 -1 1 {} H 0.0 {0.450973 0.424712 0.574211} H4 837 -1 14 {} Si 0.0 {0.367778 0.522882 0.43307} Si1 838 -1 8 {} O 0.0 {0.368174 0.517058 0.447398} O1 839 -1 1 {} H 0.0 {0.3719 0.521916 0.454796} H1 840 -1 8 {} O 0.0 {0.373324 0.515161 0.421667} O2 841 -1 1 {} H 0.0 {0.364256 0.505144 0.416897} H2 842 -1 8 {} O 0.0 {0.355586 0.532431 0.431377} O3 843 -1 1 {} H 0.0 {0.394089 0.526237 0.502124} H3 844 -1 8 {} O 0.0 {0.376704 0.535036 0.434016} O4 845 -1 1 {} H 0.0 {0.379413 0.540081 0.426103} H4 846 -1 14 {} Si 0.0 {0.427007 0.555917 0.384473} Si1 847 -1 8 {} O 0.0 {0.41504 0.562814 0.393146} O1 848 -1 1 {} H 0.0 {0.418385 0.56489 0.402507} H1 849 -1 8 {} O 0.0 {0.43373 0.544583 0.392994} O2 850 -1 1 {} H 0.0 {0.427735 0.536293 0.393523} H2 851 -1 8 {} O 0.0 {0.420873 0.552071 0.370178} O3 852 -1 1 {} H 0.0 {0.412358 0.556219 0.368468} H3 853 -1 8 {} O 0.0 {0.437103 0.56818 0.381153} O4 854 -1 1 {} H 0.0 {0.445375 0.564462 0.377434} H4 855 -1 14 {} Si 0.0 {0.441548 0.647282 0.409482} Si1 856 -1 8 {} O 0.0 {0.44276 0.632624 0.414743} O1 857 -1 1 {} H 0.0 {0.444921 0.623895 0.412486} H1 858 -1 8 {} O 0.0 {0.45525 0.654514 0.40656} O2 859 -1 1 {} H 0.0 {0.461709 0.650784 0.4126} H2 860 -1 8 {} O 0.0 {0.435142 0.643385 0.396367} O3 861 -1 1 {} H 0.0 {0.435273 0.639111 0.387602} H3 862 -1 8 {} O 0.0 {0.432942 0.655959 0.419128} O4 863 -1 1 {} H 0.0 {0.423125 0.653606 0.419731} H4 864 -1 14 {} Si 0.0 {0.409999 0.425997 0.35367} Si1 865 -1 8 {} O 0.0 {0.408708 0.428101 0.337862} O1 866 -1 1 {} H 0.0 {0.413902 0.436013 0.334764} H1 867 -1 8 {} O 0.0 {0.408483 0.410617 0.358809} O2 868 -1 1 {} H 0.0 {0.417246 0.406288 0.35733} H2 869 -1 8 {} O 0.0 {0.423981 0.431286 0.357828} O3 870 -1 1 {} H 0.0 {0.425218 0.440375 0.358623} H3 871 -1 8 {} O 0.0 {0.39848 0.434538 0.36004} O4 872 -1 1 {} H 0.0 {0.38918 0.431054 0.3603} H4 873 -1 14 {} Si 0.0 {0.465764 0.553061 0.441881} Si1 874 -1 8 {} O 0.0 {0.477642 0.560298 0.447879} O1 875 -1 1 {} H 0.0 {0.481215 0.568727 0.442854} H1 876 -1 8 {} O 0.0 {0.470522 0.539693 0.435916} O2 877 -1 1 {} H 0.0 {0.476924 0.53482 0.44144} H2 878 -1 8 {} O 0.0 {0.454185 0.548884 0.451718} O3 879 -1 1 {} H 0.0 {0.453966 0.540139 0.456039} H3 880 -1 8 {} O 0.0 {0.459848 0.559771 0.42868} O4 881 -1 1 {} H 0.0 {0.450174 0.558119 0.427375} H4 882 -1 14 {} Si 0.0 {0.576898 0.484497 0.454838} Si1 883 -1 8 {} O 0.0 {0.568164 0.476618 0.444911} O1 884 -1 1 {} H 0.0 {0.555233 0.414557 0.44791} H1 885 -1 8 {} O 0.0 {0.575242 0.483773 0.470782} O2 886 -1 1 {} H 0.0 {0.635528 0.421792 0.460923} H2 887 -1 8 {} O 0.0 {0.591778 0.48363 0.451002} O3 888 -1 1 {} H 0.0 {0.598494 0.482954 0.458286} H3 889 -1 8 {} O 0.0 {0.57269 0.499471 0.452917} O4 890 -1 1 {} H 0.0 {0.580374 0.504279 0.449099} H4 891 -1 14 {} Si 0.0 {0.563613 0.460946 0.307153} Si1 892 -1 8 {} O 0.0 {0.578876 0.46164 0.311786} O1 893 -1 1 {} H 0.0 {0.582386 0.459984 0.320769} H1 894 -1 8 {} O 0.0 {0.555997 0.466075 0.319463} O2 895 -1 1 {} H 0.0 {0.545728 0.387061 0.347862} H2 896 -1 8 {} O 0.0 {0.558442 0.469046 0.294791} O3 897 -1 1 {} H 0.0 {0.557027 0.478492 0.297768} H3 898 -1 8 {} O 0.0 {0.559312 0.446121 0.307062} O4 899 -1 1 {} H 0.0 {0.553755 0.443508 0.314474} H4 900 -1 14 {} Si 0.0 {0.592697 0.523104 0.421202} Si1 901 -1 8 {} O 0.0 {0.58503 0.536585 0.425365} O1 902 -1 1 {} H 0.0 {0.58084 0.535351 0.434333} H1 903 -1 8 {} O 0.0 {0.58724 0.520906 0.407124} O2 904 -1 1 {} H 0.0 {0.582144 0.528671 0.403458} H2 905 -1 8 {} O 0.0 {0.608027 0.52497 0.418278} O3 906 -1 1 {} H 0.0 {0.610558 0.524953 0.408747} H3 907 -1 8 {} O 0.0 {0.59127 0.512669 0.432271} O4 908 -1 1 {} H 0.0 {0.596029 0.504496 0.430858} H4 909 -1 14 {} Si 0.0 {0.406098 0.461253 0.416986} Si1 910 -1 8 {} O 0.0 {0.407076 0.458511 0.401325} O1 911 -1 1 {} H 0.0 {0.424633 0.394838 0.395817} H1 912 -1 8 {} O 0.0 {0.397985 0.450388 0.424562} O2 913 -1 1 {} H 0.0 {0.367548 0.467045 0.347246} H2 914 -1 8 {} O 0.0 {0.419729 0.458703 0.424238} O3 915 -1 1 {} H 0.0 {0.439226 0.389587 0.461128} H3 916 -1 8 {} O 0.0 {0.397833 0.473519 0.422178} O4 917 -1 1 {} H 0.0 {0.392357 0.509155 0.320993} H4 918 -1 14 {} Si 0.0 {0.499498 0.519548 0.610798} Si1 919 -1 8 {} O 0.0 {0.48553 0.518554 0.618404} O1 920 -1 1 {} H 0.0 {0.486378 0.515487 0.627687} H1 921 -1 8 {} O 0.0 {0.500451 0.50557 0.604037} O2 922 -1 1 {} H 0.0 {0.52339 0.49041 0.595638} H2 923 -1 8 {} O 0.0 {0.501042 0.530848 0.59961} O3 924 -1 1 {} H 0.0 {0.49793 0.529153 0.590718} H3 925 -1 8 {} O 0.0 {0.511307 0.521619 0.620771} O4 926 -1 1 {} H 0.0 {0.625728 0.410588 0.515004} H4 927 -1 14 {} Si 0.0 {0.573921 0.604769 0.591537} Si1 928 -1 8 {} O 0.0 {0.582457 0.595222 0.582667} O1 929 -1 1 {} H 0.0 {0.557481 0.595703 0.580988} H1 930 -1 8 {} O 0.0 {0.57966 0.617766 0.5847} O2 931 -1 1 {} H 0.0 {0.572979 0.622504 0.579411} H2 932 -1 8 {} O 0.0 {0.559069 0.599842 0.590211} O3 933 -1 1 {} H 0.0 {0.58769 0.600839 0.482065} H3 934 -1 8 {} O 0.0 {0.578665 0.602994 0.606048} O4 935 -1 1 {} H 0.0 {0.635349 0.589462 0.520471} H4 936 -1 14 {} Si 0.0 {0.291111 0.441863 0.423003} Si1 937 -1 8 {} O 0.0 {0.276584 0.446798 0.418134} O1 938 -1 1 {} H 0.0 {0.395003 0.335768 0.413461} H1 939 -1 8 {} O 0.0 {0.285484 0.437583 0.442586} O2 940 -1 1 {} H 0.0 {0.309477 0.415388 0.520116} H2 941 -1 8 {} O 0.0 {0.355526 0.378834 0.3842} O3 942 -1 1 {} H 0.0 {0.341603 0.343233 0.400419} H3 943 -1 8 {} O 0.0 {0.300693 0.448517 0.438906} O4 944 -1 1 {} H 0.0 {0.308806 0.442629 0.439301} H4 945 -1 14 {} Si 0.0 {0.583389 0.433569 0.589885} Si1 946 -1 8 {} O 0.0 {0.598003 0.435224 0.595837} O1 947 -1 1 {} H 0.0 {0.602797 0.427532 0.592976} H1 948 -1 8 {} O 0.0 {0.296499 0.320135 0.454253} O2 949 -1 1 {} H 0.0 {0.287085 0.319399 0.454646} H2 950 -1 8 {} O 0.0 {0.573635 0.438301 0.601304} O3 951 -1 1 {} H 0.0 {0.564214 0.439384 0.597795} H3 952 -1 8 {} O 0.0 {0.330067 0.312585 0.483291} O4 953 -1 1 {} H 0.0 {0.655157 0.538964 0.466619} H4 954 -1 14 {} Si 0.0 {0.519942 0.346158 0.523831} Si1 955 -1 8 {} O 0.0 {0.523841 0.354914 0.536286} O1 956 -1 1 {} H 0.0 {0.452541 0.406947 0.562037} H1 957 -1 8 {} O 0.0 {0.512327 0.3335 0.529172} O2 958 -1 1 {} H 0.0 {0.512299 0.326334 0.521855} H2 959 -1 8 {} O 0.0 {0.511322 0.356036 0.515494} O3 960 -1 1 {} H 0.0 {0.513035 0.364934 0.51964} H3 961 -1 8 {} O 0.0 {0.531165 0.341526 0.514951} O4 962 -1 1 {} H 0.0 {0.538942 0.346389 0.517501} H4 963 -1 14 {} Si 0.0 {0.430648 0.360916 0.355796} Si1 964 -1 8 {} O 0.0 {0.37505 0.561228 0.540848} O1 965 -1 1 {} H 0.0 {0.376957 0.552043 0.538299} H1 966 -1 8 {} O 0.0 {0.427088 0.376326 0.354809} O2 967 -1 1 {} H 0.0 {0.375163 0.41712 0.339572} H2 968 -1 8 {} O 0.0 {0.439262 0.352976 0.345609} O3 969 -1 1 {} H 0.0 {0.446565 0.348422 0.349814} H3 970 -1 8 {} O 0.0 {0.417627 0.352757 0.35675} O4 971 -1 1 {} H 0.0 {0.595347 0.436188 0.616062} H4 972 -1 14 {} Si 0.0 {0.538988 0.618523 0.411603} Si1 973 -1 8 {} O 0.0 {0.528823 0.62982 0.409266} O1 974 -1 1 {} H 0.0 {0.521911 0.627185 0.403006} H1 975 -1 8 {} O 0.0 {0.552489 0.625535 0.406902} O2 976 -1 1 {} H 0.0 {0.368639 0.59897 0.57196} H2 977 -1 8 {} O 0.0 {0.590015 0.607472 0.41978} O3 978 -1 1 {} H 0.0 {0.589061 0.615242 0.414424} H3 979 -1 8 {} O 0.0 {0.523448 0.494959 0.572424} O4 980 -1 1 {} H 0.0 {0.523838 0.503575 0.567686} H4 981 -1 14 {} Si 0.0 {0.541683 0.600206 0.387645} Si1 982 -1 8 {} O 0.0 {0.537445 0.608655 0.399575} O1 983 -1 1 {} H 0.0 {0.581205 0.555066 0.418062} H1 984 -1 8 {} O 0.0 {0.543788 0.611473 0.375835} O2 985 -1 1 {} H 0.0 {0.537155 0.618284 0.377361} H2 986 -1 8 {} O 0.0 {0.570836 0.69147 0.519221} O3 987 -1 1 {} H 0.0 {0.591821 0.611138 0.428761} H3 988 -1 8 {} O 0.0 {0.553583 0.590776 0.387857} O4 989 -1 1 {} H 0.0 {0.56013 0.619602 0.409521} H4 990 -1 14 {} Si 0.0 {0.350242 0.332294 0.416645} Si1 991 -1 8 {} O 0.0 {0.347681 0.432484 0.317714} O1 992 -1 1 {} H 0.0 {0.344579 0.44169 0.316538} H1 993 -1 8 {} O 0.0 {0.354334 0.344808 0.424807} O2 994 -1 1 {} H 0.0 {0.530633 0.495106 0.297739} H2 995 -1 8 {} O 0.0 {0.3646 0.330444 0.411876} O3 996 -1 1 {} H 0.0 {0.441277 0.328291 0.46952} H3 997 -1 8 {} O 0.0 {0.34562 0.322591 0.427733} O4 998 -1 1 {} H 0.0 {0.396739 0.379285 0.370083} H4 999 -1 14 {} Si 0.0 {0.606406 0.442865 0.443026} Si1 1000 -1 8 {} O 0.0 {0.597035 0.440086 0.430632} O1 1001 -1 1 {} H 0.0 {0.59317 0.447747 0.426849} H1 1002 -1 8 {} O 0.0 {0.596465 0.445723 0.454786} O2 1003 -1 1 {} H 0.0 {0.600083 0.451214 0.46147} H2 1004 -1 8 {} O 0.0 {0.617372 0.453839 0.441916} O3 1005 -1 1 {} H 0.0 {0.626261 0.450997 0.437632} H3 1006 -1 8 {} O 0.0 {0.340814 0.802242 0.807915} O4 1007 -1 1 {} H 0.0 {0.631913 0.457247 0.406068} H4 1008 -1 14 {} Si 0.0 {0.361832 0.515762 0.576196} Si1 1009 -1 8 {} O 0.0 {0.350298 0.509728 0.584696} O1 1010 -1 1 {} H 0.0 {0.311052 0.616123 0.412788} H1 1011 -1 8 {} O 0.0 {0.317814 0.320391 0.431373} O2 1012 -1 1 {} H 0.0 {0.325865 0.418452 0.407842} H2 1013 -1 8 {} O 0.0 {0.354687 0.527032 0.567486} O3 1014 -1 1 {} H 0.0 {0.363896 0.45843 0.640253} H3 1015 -1 8 {} O 0.0 {0.37301 0.523955 0.583516} O4 1016 -1 1 {} H 0.0 {0.3915 0.565306 0.620339} H4 1017 -1 14 {} Si 0.0 {0.520419 0.633396 0.584204} Si1 1018 -1 8 {} O 0.0 {0.457172 0.67212 0.383397} O1 1019 -1 1 {} H 0.0 {0.523166 0.612007 0.606781} H1 1020 -1 8 {} O 0.0 {0.527897 0.64736 0.585628} O2 1021 -1 1 {} H 0.0 {0.524004 0.653297 0.579276} H2 1022 -1 8 {} O 0.0 {0.52787 0.619834 0.588102} O3 1023 -1 1 {} H 0.0 {0.450899 0.542688 0.679425} H3 1024 -1 8 {} O 0.0 {0.516728 0.632273 0.569158} O4 1025 -1 1 {} H 0.0 {0.518072 0.464297 0.602831} H4 1026 -1 14 {} Si 0.0 {0.523052 0.371021 0.387379} Si1 1027 -1 8 {} O 0.0 {0.509546 0.378739 0.382544} O1 1028 -1 1 {} H 0.0 {0.511237 0.387875 0.379648} H1 1029 -1 8 {} O 0.0 {0.521018 0.367547 0.403526} O2 1030 -1 1 {} H 0.0 {0.526222 0.358906 0.405062} H2 1031 -1 8 {} O 0.0 {0.525512 0.358317 0.378391} O3 1032 -1 1 {} H 0.0 {0.5318 0.351734 0.38335} H3 1033 -1 8 {} O 0.0 {0.534297 0.381678 0.384861} O4 1034 -1 1 {} H 0.0 {0.575014 0.38888 0.415271} H4 1035 -1 14 {} Si 0.0 {0.521933 0.641992 0.358603} Si1 1036 -1 8 {} O 0.0 {0.523179 0.635239 0.344865} O1 1037 -1 1 {} H 0.0 {0.519795 0.625216 0.34536} H1 1038 -1 8 {} O 0.0 {0.530442 0.654927 0.358794} O2 1039 -1 1 {} H 0.0 {0.467009 0.471874 0.312352} H2 1040 -1 8 {} O 0.0 {0.506587 0.646142 0.360261} O3 1041 -1 1 {} H 0.0 {0.502469 0.647244 0.351646} H3 1042 -1 8 {} O 0.0 {0.524565 0.633568 0.371776} O4 1043 -1 1 {} H 0.0 {0.516699 0.634779 0.377955} H4 1044 -1 14 {} Si 0.0 {0.431112 0.538547 0.495428} Si1 1045 -1 8 {} O 0.0 {0.438111 0.545377 0.507727} O1 1046 -1 1 {} H 0.0 {0.432703 0.543736 0.516161} H1 1047 -1 8 {} O 0.0 {0.415567 0.542808 0.495727} O2 1048 -1 1 {} H 0.0 {0.409714 0.537689 0.489832} H2 1049 -1 8 {} O 0.0 {0.435491 0.540059 0.480374} O3 1050 -1 1 {} H 0.0 {0.441324 0.547387 0.478363} H3 1051 -1 8 {} O 0.0 {0.432566 0.52318 0.498889} O4 1052 -1 1 {} H 0.0 {0.437064 0.51788 0.491973} H4 1053 -1 14 {} Si 0.0 {0.307553 0.36193 0.419545} Si1 1054 -1 8 {} O 0.0 {0.314315 0.347692 0.419665} O1 1055 -1 1 {} H 0.0 {0.40955 0.322603 0.411727} H1 1056 -1 8 {} O 0.0 {0.319738 0.372063 0.419575} O2 1057 -1 1 {} H 0.0 {0.391367 0.360567 0.43948} H2 1058 -1 8 {} O 0.0 {0.300706 0.365235 0.405418} O3 1059 -1 1 {} H 0.0 {0.392419 0.350852 0.410956} H3 1060 -1 8 {} O 0.0 {0.299688 0.362659 0.432891} O4 1061 -1 1 {} H 0.0 {0.437402 0.471426 0.313736} H4 1062 -1 14 {} Si 0.0 {0.460462 0.295968 0.505016} Si1 1063 -1 8 {} O 0.0 {0.468308 0.29142 0.517592} O1 1064 -1 1 {} H 0.0 {0.430256 0.3432 0.429628} H1 1065 -1 8 {} O 0.0 {0.458697 0.284938 0.494194} O2 1066 -1 1 {} H 0.0 {0.409109 0.355292 0.470088} H2 1067 -1 8 {} O 0.0 {0.446259 0.302077 0.507043} O3 1068 -1 1 {} H 0.0 {0.453077 0.407837 0.379827} H3 1069 -1 8 {} O 0.0 {0.468307 0.308907 0.499721} O4 1070 -1 1 {} H 0.0 {0.46248 0.317082 0.49995} H4 1071 -1 14 {} Si 0.0 {0.537089 0.374388 0.482203} Si1 1072 -1 8 {} O 0.0 {0.540073 0.388312 0.477741} O1 1073 -1 1 {} H 0.0 {0.537553 0.400996 0.565093} H1 1074 -1 8 {} O 0.0 {0.549013 0.367661 0.489345} O2 1075 -1 1 {} H 0.0 {0.548222 0.365218 0.499219} H2 1076 -1 8 {} O 0.0 {0.523876 0.375429 0.490834} O3 1077 -1 1 {} H 0.0 {0.581491 0.369232 0.367674} H3 1078 -1 8 {} O 0.0 {0.531989 0.365769 0.470279} O4 1079 -1 1 {} H 0.0 {0.537953 0.357519 0.469038} H4 1080 -1 14 {} Si 0.0 {0.278475 0.458543 0.50095} Si1 1081 -1 8 {} O 0.0 {0.272372 0.452499 0.487836} O1 1082 -1 1 {} H 0.0 {0.279193 0.443974 0.446028} H1 1083 -1 8 {} O 0.0 {0.270239 0.471159 0.506286} O2 1084 -1 1 {} H 0.0 {0.276924 0.478747 0.507612} H2 1085 -1 8 {} O 0.0 {0.284989 0.447098 0.509558} O3 1086 -1 1 {} H 0.0 {0.352453 0.470514 0.59031} H3 1087 -1 8 {} O 0.0 {0.291275 0.464112 0.495059} O4 1088 -1 1 {} H 0.0 {0.308619 0.507729 0.549502} H4 1089 -1 14 {} Si 0.0 {0.454726 0.595673 0.414185} Si1 1090 -1 8 {} O 0.0 {0.439941 0.589066 0.413945} O1 1091 -1 1 {} H 0.0 {0.434903 0.590778 0.405895} H1 1092 -1 8 {} O 0.0 {0.465661 0.584301 0.413389} O2 1093 -1 1 {} H 0.0 {0.463414 0.575675 0.418079} H2 1094 -1 8 {} O 0.0 {0.456801 0.60519 0.401797} O3 1095 -1 1 {} H 0.0 {0.46596 0.608554 0.400966} H3 1096 -1 8 {} O 0.0 {0.456482 0.602878 0.427484} O4 1097 -1 1 {} H 0.0 {0.45907 0.595503 0.435285} H4 1098 -1 14 {} Si 0.0 {0.313973 0.500661 0.568365} Si1 1099 -1 8 {} O 0.0 {0.307384 0.504428 0.581948} O1 1100 -1 1 {} H 0.0 {0.309195 0.511134 0.58822} H1 1101 -1 8 {} O 0.0 {0.312246 0.511684 0.557391} O2 1102 -1 1 {} H 0.0 {0.278778 0.405406 0.418981} H2 1103 -1 8 {} O 0.0 {0.329423 0.498974 0.570069} O3 1104 -1 1 {} H 0.0 {0.27718 0.410037 0.489378} H3 1105 -1 8 {} O 0.0 {0.308463 0.487581 0.561875} O4 1106 -1 1 {} H 0.0 {0.288427 0.430637 0.387615} H4 1107 -1 14 {} Si 0.0 {0.406791 0.443866 0.297866} Si1 1108 -1 8 {} O 0.0 {0.618191 0.61501 0.37845} O1 1109 -1 1 {} H 0.0 {0.538703 0.654 0.363981} H1 1110 -1 8 {} O 0.0 {0.409029 0.430248 0.289986} O2 1111 -1 1 {} H 0.0 {0.402564 0.424001 0.292598} H2 1112 -1 8 {} O 0.0 {0.553325 0.586582 0.537719} O3 1113 -1 1 {} H 0.0 {0.610199 0.650341 0.527893} H3 1114 -1 8 {} O 0.0 {0.408625 0.456393 0.288488} O4 1115 -1 1 {} H 0.0 {0.403352 0.463999 0.291348} H4 1116 -1 14 {} Si 0.0 {0.334064 0.352329 0.508195} Si1 1117 -1 8 {} O 0.0 {0.34233 0.362969 0.500096} O1 1118 -1 1 {} H 0.0 {0.33881 0.366134 0.491519} H1 1119 -1 8 {} O 0.0 {0.338209 0.353919 0.523904} O2 1120 -1 1 {} H 0.0 {0.346438 0.41682 0.570274} H2 1121 -1 8 {} O 0.0 {0.318686 0.354488 0.506178} O3 1122 -1 1 {} H 0.0 {0.358752 0.396131 0.474326} H3 1123 -1 8 {} O 0.0 {0.337161 0.3386 0.502719} O4 1124 -1 1 {} H 0.0 {0.342012 0.337756 0.493949} H4 1125 -1 14 {} Si 0.0 {0.345952 0.48055 0.608269} Si1 1126 -1 8 {} O 0.0 {0.349392 0.49457 0.613973} O1 1127 -1 1 {} H 0.0 {0.323569 0.38767 0.537112} H1 1128 -1 8 {} O 0.0 {0.508574 0.462493 0.650303} O2 1129 -1 1 {} H 0.0 {0.375989 0.392005 0.343695} H2 1130 -1 8 {} O 0.0 {0.356543 0.476209 0.597285} O3 1131 -1 1 {} H 0.0 {0.324585 0.433421 0.514613} H3 1132 -1 8 {} O 0.0 {0.346867 0.468347 0.618223} O4 1133 -1 1 {} H 0.0 {0.338893 0.463025 0.617807} H4 1134 -1 14 {} Si 0.0 {0.478514 0.462405 0.462518} Si1 1135 -1 8 {} O 0.0 {0.4836 0.460147 0.447642} O1 1136 -1 1 {} H 0.0 {0.487536 0.468787 0.444203} H1 1137 -1 8 {} O 0.0 {0.465286 0.470533 0.46355} O2 1138 -1 1 {} H 0.0 {0.461626 0.479332 0.462313} H2 1139 -1 8 {} O 0.0 {0.48017 0.449074 0.47038} O3 1140 -1 1 {} H 0.0 {0.474205 0.447432 0.478683} H3 1141 -1 8 {} O 0.0 {0.48925 0.471683 0.468884} O4 1142 -1 1 {} H 0.0 {0.569322 0.410981 0.504944} H4 1143 -1 14 {} Si 0.0 {0.29994 0.517498 0.488897} Si1 1144 -1 8 {} O 0.0 {0.2866 0.510583 0.489536} O1 1145 -1 1 {} H 0.0 {0.281474 0.508171 0.480937} H1 1146 -1 8 {} O 0.0 {0.308776 0.507225 0.481395} O2 1147 -1 1 {} H 0.0 {0.316539 0.503893 0.487945} H2 1148 -1 8 {} O 0.0 {0.300587 0.52836 0.477546} O3 1149 -1 1 {} H 0.0 {0.398974 0.573048 0.576876} H3 1150 -1 8 {} O 0.0 {0.306082 0.518084 0.503622} O4 1151 -1 1 {} H 0.0 {0.314034 0.523369 0.504373} H4 1152 -1 14 {} Si 0.0 {0.363857 0.484708 0.406731} Si1 1153 -1 8 {} O 0.0 {0.357489 0.49634 0.414216} O1 1154 -1 1 {} H 0.0 {0.337519 0.47453 0.389917} H1 1155 -1 8 {} O 0.0 {0.354628 0.475864 0.398265} O2 1156 -1 1 {} H 0.0 {0.346853 0.46839 0.371178} H2 1157 -1 8 {} O 0.0 {0.375661 0.490198 0.398477} O3 1158 -1 1 {} H 0.0 {0.30949 0.56335 0.431476} H3 1159 -1 8 {} O 0.0 {0.371749 0.475201 0.417577} O4 1160 -1 1 {} H 0.0 {0.370266 0.465479 0.414386} H4 1161 -1 14 {} Si 0.0 {0.560413 0.649296 0.497109} Si1 1162 -1 8 {} O 0.0 {0.554594 0.656129 0.484095} O1 1163 -1 1 {} H 0.0 {0.390521 0.617384 0.426402} H1 1164 -1 8 {} O 0.0 {0.561381 0.633738 0.500559} O2 1165 -1 1 {} H 0.0 {0.555751 0.630453 0.5074} H2 1166 -1 8 {} O 0.0 {0.573539 0.657469 0.5001} O3 1167 -1 1 {} H 0.0 {0.359957 0.314384 0.440691} H3 1168 -1 8 {} O 0.0 {0.550735 0.653755 0.507938} O4 1169 -1 1 {} H 0.0 {0.543038 0.659403 0.505305} H4 1170 -1 14 {} Si 0.0 {0.479232 0.552229 0.30907} Si1 1171 -1 8 {} O 0.0 {0.463924 0.54939 0.311813} O1 1172 -1 1 {} H 0.0 {0.459003 0.547166 0.30374} H1 1173 -1 8 {} O 0.0 {0.482824 0.542064 0.298209} O2 1174 -1 1 {} H 0.0 {0.475682 0.53579 0.29582} H2 1175 -1 8 {} O 0.0 {0.482531 0.567443 0.305954} O3 1176 -1 1 {} H 0.0 {0.477424 0.573158 0.311844} H3 1177 -1 8 {} O 0.0 {0.487939 0.54676 0.321432} O4 1178 -1 1 {} H 0.0 {0.481875 0.542225 0.327567} H4 1179 -1 14 {} Si 0.0 {0.368299 0.386485 0.390066} Si1 1180 -1 8 {} O 0.0 {0.381996 0.380596 0.386288} O1 1181 -1 1 {} H 0.0 {0.315174 0.479884 0.561307} H1 1182 -1 8 {} O 0.0 {0.298359 0.454885 0.415968} O2 1183 -1 1 {} H 0.0 {0.301285 0.461124 0.423345} H2 1184 -1 8 {} O 0.0 {0.293587 0.426707 0.416123} O3 1185 -1 1 {} H 0.0 {0.579084 0.371331 0.404585} H3 1186 -1 8 {} O 0.0 {0.368047 0.401496 0.388797} O4 1187 -1 1 {} H 0.0 {0.41168 0.407217 0.376679} H4 1188 -1 14 {} Si 0.0 {0.503909 0.671832 0.416774} Si1 1189 -1 8 {} O 0.0 {0.520621 0.665438 0.403727} O1 1190 -1 1 {} H 0.0 {0.529317 0.665531 0.409767} H1 1191 -1 8 {} O 0.0 {0.494748 0.673315 0.397325} O2 1192 -1 1 {} H 0.0 {0.501172 0.678873 0.392845} H2 1193 -1 8 {} O 0.0 {0.514104 0.678885 0.426234} O3 1194 -1 1 {} H 0.0 {0.516392 0.672935 0.4343} H3 1195 -1 8 {} O 0.0 {0.49218 0.679536 0.424385} O4 1196 -1 1 {} H 0.0 {0.490129 0.675564 0.43263} H4 1197 -1 14 {} Si 0.0 {0.46679 0.551575 0.610493} Si1 1198 -1 8 {} O 0.0 {0.482149 0.553171 0.610507} O1 1199 -1 1 {} H 0.0 {0.487938 0.546701 0.606176} H1 1200 -1 8 {} O 0.0 {0.460004 0.555932 0.596995} O2 1201 -1 1 {} H 0.0 {0.454756 0.564559 0.597422} H2 1202 -1 8 {} O 0.0 {0.46273 0.53656 0.613312} O3 1203 -1 1 {} H 0.0 {0.470019 0.530334 0.614207} H3 1204 -1 8 {} O 0.0 {0.462959 0.561071 0.622552} O4 1205 -1 1 {} H 0.0 {0.464626 0.556234 0.631453} H4 1206 -1 14 {} Si 0.0 {0.485763 0.480367 0.557065} Si1 1207 -1 8 {} O 0.0 {0.480166 0.483882 0.542282} O1 1208 -1 1 {} H 0.0 {0.47244 0.489604 0.542796} H1 1209 -1 8 {} O 0.0 {0.496325 0.491454 0.561944} O2 1210 -1 1 {} H 0.0 {0.493942 0.500207 0.558102} H2 1211 -1 8 {} O 0.0 {0.471976 0.480641 0.565446} O3 1212 -1 1 {} H 0.0 {0.473869 0.476037 0.57385} H3 1213 -1 8 {} O 0.0 {0.491878 0.466046 0.559203} O4 1214 -1 1 {} H 0.0 {0.489691 0.460844 0.552211} H4 1215 -1 14 {} Si 0.0 {0.506998 0.320736 0.419379} Si1 1216 -1 8 {} O 0.0 {0.512121 0.322935 0.404499} O1 1217 -1 1 {} H 0.0 {0.414715 0.562078 0.580191} H1 1218 -1 8 {} O 0.0 {0.419545 0.570626 0.580322} O2 1219 -1 1 {} H 0.0 {0.51137 0.548264 0.603217} H2 1220 -1 8 {} O 0.0 {0.492338 0.324903 0.421619} O3 1221 -1 1 {} H 0.0 {0.367388 0.357595 0.448085} H3 1222 -1 8 {} O 0.0 {0.634735 0.445893 0.483582} O4 1223 -1 1 {} H 0.0 {0.634175 0.435854 0.479918} H4 1224 -1 14 {} Si 0.0 {0.405242 0.500614 0.516031} Si1 1225 -1 8 {} O 0.0 {0.418929 0.49426 0.51976} O1 1226 -1 1 {} H 0.0 {0.423135 0.497424 0.528326} H1 1227 -1 8 {} O 0.0 {0.396052 0.492745 0.505557} O2 1228 -1 1 {} H 0.0 {0.39314 0.483458 0.508821} H2 1229 -1 8 {} O 0.0 {0.396895 0.503837 0.529104} O3 1230 -1 1 {} H 0.0 {0.386955 0.503932 0.527024} H3 1231 -1 8 {} O 0.0 {0.407777 0.515021 0.510241} O4 1232 -1 1 {} H 0.0 {0.417054 0.516621 0.507487} H4 1233 -1 14 {} Si 0.0 {0.557215 0.480237 0.565022} Si1 1234 -1 8 {} O 0.0 {0.557429 0.491492 0.554531} O1 1235 -1 1 {} H 0.0 {0.505342 0.400476 0.631995} H1 1236 -1 8 {} O 0.0 {0.549886 0.467635 0.558378} O2 1237 -1 1 {} H 0.0 {0.516542 0.457837 0.535838} H2 1238 -1 8 {} O 0.0 {0.571482 0.475603 0.570064} O3 1239 -1 1 {} H 0.0 {0.557553 0.414399 0.588924} H3 1240 -1 8 {} O 0.0 {0.548774 0.48551 0.578105} O4 1241 -1 1 {} H 0.0 {0.542523 0.540902 0.538004} H4 1242 -1 14 {} Si 0.0 {0.435604 0.602622 0.496643} Si1 1243 -1 8 {} O 0.0 {0.422564 0.60465 0.488901} O1 1244 -1 1 {} H 0.0 {0.421617 0.600856 0.479647} H1 1245 -1 8 {} O 0.0 {0.446636 0.602354 0.485824} O2 1246 -1 1 {} H 0.0 {0.403042 0.640526 0.487417} H2 1247 -1 8 {} O 0.0 {0.438445 0.613588 0.507629} O3 1248 -1 1 {} H 0.0 {0.440323 0.610067 0.516477} H3 1249 -1 8 {} O 0.0 {0.434573 0.589574 0.504204} O4 1250 -1 1 {} H 0.0 {0.438637 0.581704 0.499897} H4 1251 -1 14 {} Si 0.0 {0.32105 0.380337 0.469661} Si1 1252 -1 8 {} O 0.0 {0.45008 0.496298 0.366231} O1 1253 -1 1 {} H 0.0 {0.456722 0.496681 0.373502} H1 1254 -1 8 {} O 0.0 {0.322599 0.375416 0.454905} O2 1255 -1 1 {} H 0.0 {0.33243 0.375714 0.452374} H2 1256 -1 8 {} O 0.0 {0.334464 0.376761 0.475639} O3 1257 -1 1 {} H 0.0 {0.341266 0.384447 0.474409} H3 1258 -1 8 {} O 0.0 {0.321475 0.395758 0.467167} O4 1259 -1 1 {} H 0.0 {0.450877 0.290389 0.438676} H4 1260 -1 14 {} Si 0.0 {0.610103 0.580674 0.394539} Si1 1261 -1 8 {} O 0.0 {0.621444 0.572309 0.401376} O1 1262 -1 1 {} H 0.0 {0.584146 0.659995 0.450604} H1 1263 -1 8 {} O 0.0 {0.61064 0.579039 0.379088} O2 1264 -1 1 {} H 0.0 {0.514667 0.523366 0.298082} H2 1265 -1 8 {} O 0.0 {0.579382 0.564345 0.415891} O3 1266 -1 1 {} H 0.0 {0.639636 0.597588 0.496037} H3 1267 -1 8 {} O 0.0 {0.61247 0.595464 0.399556} O4 1268 -1 1 {} H 0.0 {0.606784 0.598683 0.406665} H4 1269 -1 14 {} Si 0.0 {0.626789 0.514688 0.476981} Si1 1270 -1 8 {} O 0.0 {0.634563 0.501984 0.479393} O1 1271 -1 1 {} H 0.0 {0.475318 0.662617 0.360604} H1 1272 -1 8 {} O 0.0 {0.611903 0.511381 0.481608} O2 1273 -1 1 {} H 0.0 {0.324829 0.413628 0.571004} H2 1274 -1 8 {} O 0.0 {0.632206 0.525268 0.486888} O3 1275 -1 1 {} H 0.0 {0.58052 0.499941 0.562802} H3 1276 -1 8 {} O 0.0 {0.629976 0.516909 0.462104} O4 1277 -1 1 {} H 0.0 {0.656134 0.499754 0.48298} H4 1278 -1 14 {} Si 0.0 {0.493413 0.645338 0.430254} Si1 1279 -1 8 {} O 0.0 {0.503516 0.632139 0.429333} O1 1280 -1 1 {} H 0.0 {0.511501 0.633574 0.434972} H1 1281 -1 8 {} O 0.0 {0.47981 0.640653 0.424306} O2 1282 -1 1 {} H 0.0 {0.472967 0.635019 0.42884} H2 1283 -1 8 {} O 0.0 {0.489679 0.648016 0.445336} O3 1284 -1 1 {} H 0.0 {0.487937 0.658131 0.447027} H3 1285 -1 8 {} O 0.0 {0.500619 0.658298 0.424217} O4 1286 -1 1 {} H 0.0 {0.550424 0.709081 0.490413} H4 1287 -1 14 {} Si 0.0 {0.530668 0.638655 0.461025} Si1 1288 -1 8 {} O 0.0 {0.524479 0.63338 0.446675} O1 1289 -1 1 {} H 0.0 {0.528794 0.624696 0.443091} H1 1290 -1 8 {} O 0.0 {0.536231 0.62685 0.470111} O2 1291 -1 1 {} H 0.0 {0.541755 0.620108 0.465713} H2 1292 -1 8 {} O 0.0 {0.540987 0.650378 0.458897} O3 1293 -1 1 {} H 0.0 {0.545243 0.653159 0.467246} H3 1294 -1 8 {} O 0.0 {0.519222 0.647294 0.467} O4 1295 -1 1 {} H 0.0 {0.51073 0.641856 0.466993} H4 1296 -1 14 {} Si 0.0 {0.34749 0.469392 0.351098} Si1 1297 -1 8 {} O 0.0 {0.333546 0.462903 0.354741} O1 1298 -1 1 {} H 0.0 {0.33174 0.464271 0.364324} H1 1299 -1 8 {} O 0.0 {0.344744 0.483306 0.34444} O2 1300 -1 1 {} H 0.0 {0.352128 0.483503 0.431941} H2 1301 -1 8 {} O 0.0 {0.35299 0.472826 0.365046} O3 1302 -1 1 {} H 0.0 {0.428258 0.479767 0.271438} H3 1303 -1 8 {} O 0.0 {0.359761 0.463314 0.343249} O4 1304 -1 1 {} H 0.0 {0.351306 0.468535 0.490563} H4 1305 -1 14 {} Si 0.0 {0.476739 0.519666 0.673031} Si1 1306 -1 8 {} O 0.0 {0.478439 0.527527 0.659779} O1 1307 -1 1 {} H 0.0 {0.395542 0.511513 0.673377} H1 1308 -1 8 {} O 0.0 {0.467915 0.526967 0.680931} O2 1309 -1 1 {} H 0.0 {0.576868 0.684233 0.522157} H2 1310 -1 8 {} O 0.0 {0.48264 0.507316 0.643388} O3 1311 -1 1 {} H 0.0 {0.480602 0.516554 0.649656} H3 1312 -1 8 {} O 0.0 {0.490547 0.523198 0.679847} O4 1313 -1 1 {} H 0.0 {0.492502 0.532143 0.682333} H4 1314 -1 14 {} Si 0.0 {0.583767 0.567241 0.400986} Si1 1315 -1 8 {} O 0.0 {0.588543 0.553767 0.394843} O1 1316 -1 1 {} H 0.0 {0.58113 0.550411 0.389487} H1 1317 -1 8 {} O 0.0 {0.595972 0.576923 0.400817} O2 1318 -1 1 {} H 0.0 {0.58306 0.536951 0.358849} H2 1319 -1 8 {} O 0.0 {0.584121 0.36101 0.372679} O3 1320 -1 1 {} H 0.0 {0.58821 0.364216 0.381498} H3 1321 -1 8 {} O 0.0 {0.652436 0.519228 0.532431} O4 1322 -1 1 {} H 0.0 {0.661542 0.518785 0.528717} H4 1323 -1 14 {} Si 0.0 {0.505436 0.604928 0.616358} Si1 1324 -1 8 {} O 0.0 {0.384309 0.322103 0.528612} O1 1325 -1 1 {} H 0.0 {0.654016 0.503543 0.558198} H1 1326 -1 8 {} O 0.0 {0.500193 0.596768 0.629416} O2 1327 -1 1 {} H 0.0 {0.516942 0.529196 0.618598} H2 1328 -1 8 {} O 0.0 {0.520624 0.605585 0.613814} O3 1329 -1 1 {} H 0.0 {0.507544 0.590957 0.632924} H3 1330 -1 8 {} O 0.0 {0.511222 0.340464 0.362854} O4 1331 -1 1 {} H 0.0 {0.498895 0.517063 0.309875} H4 1332 -1 14 {} Si 0.0 {0.460578 0.577015 0.685548} Si1 1333 -1 8 {} O 0.0 {0.453193 0.581436 0.672749} O1 1334 -1 1 {} H 0.0 {0.429143 0.441766 0.637601} H1 1335 -1 8 {} O 0.0 {0.468643 0.586692 0.694799} O2 1336 -1 1 {} H 0.0 {0.463761 0.58922 0.703342} H2 1337 -1 8 {} O 0.0 {0.448064 0.571417 0.693854} O3 1338 -1 1 {} H 0.0 {0.447337 0.56224 0.691325} H3 1339 -1 8 {} O 0.0 {0.468341 0.563847 0.681246} O4 1340 -1 1 {} H 0.0 {0.471717 0.565176 0.672375} H4 1341 -1 14 {} Si 0.0 {0.343663 0.487643 0.4981} Si1 1342 -1 8 {} O 0.0 {0.343159 0.473357 0.493168} O1 1343 -1 1 {} H 0.0 {0.312561 0.322484 0.438696} H1 1344 -1 8 {} O 0.0 {0.351545 0.493231 0.486368} O2 1345 -1 1 {} H 0.0 {0.350577 0.492604 0.476538} H2 1346 -1 8 {} O 0.0 {0.329464 0.493861 0.497829} O3 1347 -1 1 {} H 0.0 {0.379872 0.440781 0.531718} H3 1348 -1 8 {} O 0.0 {0.35057 0.491673 0.511859} O4 1349 -1 1 {} H 0.0 {0.358146 0.485845 0.514048} H4 1350 -1 14 {} Si 0.0 {0.52044 0.685983 0.520021} Si1 1351 -1 8 {} O 0.0 {0.509773 0.697413 0.51773} O1 1352 -1 1 {} H 0.0 {0.50415 0.698038 0.525833} H1 1353 -1 8 {} O 0.0 {0.478219 0.669113 0.367281} O2 1354 -1 1 {} H 0.0 {0.658764 0.508571 0.448471} H2 1355 -1 8 {} O 0.0 {0.514089 0.67502 0.510736} O3 1356 -1 1 {} H 0.0 {0.624543 0.533627 0.502249} H3 1357 -1 8 {} O 0.0 {0.534926 0.68791 0.513822} O4 1358 -1 1 {} H 0.0 {0.644818 0.513661 0.412465} H4 1359 -1 14 {} Si 0.0 {0.537476 0.520324 0.543506} Si1 1360 -1 8 {} O 0.0 {0.551423 0.519606 0.549869} O1 1361 -1 1 {} H 0.0 {0.553616 0.510367 0.553587} H1 1362 -1 8 {} O 0.0 {0.527099 0.515968 0.554406} O2 1363 -1 1 {} H 0.0 {0.522177 0.523818 0.55841} H2 1364 -1 8 {} O 0.0 {0.535241 0.535987 0.541413} O3 1365 -1 1 {} H 0.0 {0.509475 0.501999 0.604459} H3 1366 -1 8 {} O 0.0 {0.53714 0.51336 0.529233} O4 1367 -1 1 {} H 0.0 {0.545455 0.50981 0.525363} H4 1368 -1 14 {} Si 0.0 {0.590001 0.404413 0.412298} Si1 1369 -1 8 {} O 0.0 {0.58492 0.413129 0.425231} O1 1370 -1 1 {} H 0.0 {0.588212 0.422361 0.425274} H1 1371 -1 8 {} O 0.0 {0.604949 0.401116 0.414639} O2 1372 -1 1 {} H 0.0 {0.610731 0.401874 0.406933} H2 1373 -1 8 {} O 0.0 {0.581594 0.391779 0.408791} O3 1374 -1 1 {} H 0.0 {0.637659 0.490692 0.433411} H3 1375 -1 8 {} O 0.0 {0.587419 0.414862 0.400537} O4 1376 -1 1 {} H 0.0 {0.589762 0.411462 0.39156} H4 1377 -1 14 {} Si 0.0 {0.423102 0.614294 0.386285} Si1 1378 -1 8 {} O 0.0 {0.406456 0.614835 0.375006} O1 1379 -1 1 {} H 0.0 {0.400082 0.607694 0.37801} H1 1380 -1 8 {} O 0.0 {0.434633 0.621845 0.379157} O2 1381 -1 1 {} H 0.0 {0.443143 0.61736 0.381147} H2 1382 -1 8 {} O 0.0 {0.418458 0.621108 0.40012} O3 1383 -1 1 {} H 0.0 {0.424587 0.627783 0.403825} H3 1384 -1 8 {} O 0.0 {0.427855 0.599955 0.390285} O4 1385 -1 1 {} H 0.0 {0.425463 0.593037 0.38349} H4 1386 -1 14 {} Si 0.0 {0.452727 0.4072 0.359717} Si1 1387 -1 8 {} O 0.0 {0.438533 0.400947 0.362421} O1 1388 -1 1 {} H 0.0 {0.435872 0.393792 0.35551} H1 1389 -1 8 {} O 0.0 {0.450315 0.419507 0.351529} O2 1390 -1 1 {} H 0.0 {0.442027 0.423887 0.354657} H2 1391 -1 8 {} O 0.0 {0.459528 0.409818 0.373261} O3 1392 -1 1 {} H 0.0 {0.404103 0.338074 0.456003} H3 1393 -1 8 {} O 0.0 {0.460594 0.397698 0.349456} O4 1394 -1 1 {} H 0.0 {0.428313 0.364325 0.435194} H4 1395 -1 14 {} Si 0.0 {0.471567 0.38019 0.590593} Si1 1396 -1 8 {} O 0.0 {0.469214 0.364623 0.588603} O1 1397 -1 1 {} H 0.0 {0.472823 0.361672 0.579869} H1 1398 -1 8 {} O 0.0 {0.457234 0.387182 0.593938} O2 1399 -1 1 {} H 0.0 {0.458104 0.396667 0.597} H2 1400 -1 8 {} O 0.0 {0.482839 0.383784 0.601315} O3 1401 -1 1 {} H 0.0 {0.472305 0.428968 0.544444} H3 1402 -1 8 {} O 0.0 {0.476397 0.385408 0.576966} O4 1403 -1 1 {} H 0.0 {0.469343 0.387659 0.570758} H4 1404 -1 14 {} Si 0.0 {0.340164 0.4458 0.581364} Si1 1405 -1 8 {} O 0.0 {0.333282 0.44362 0.594943} O1 1406 -1 1 {} H 0.0 {0.27494 0.376149 0.453383} H1 1407 -1 8 {} O 0.0 {0.346944 0.459474 0.577916} O2 1408 -1 1 {} H 0.0 {0.284908 0.449439 0.519156} H2 1409 -1 8 {} O 0.0 {0.351764 0.434746 0.579372} O3 1410 -1 1 {} H 0.0 {0.356855 0.435679 0.571066} H3 1411 -1 8 {} O 0.0 {0.328848 0.442387 0.571984} O4 1412 -1 1 {} H 0.0 {0.325677 0.432864 0.572402} H4 1413 -1 14 {} Si 0.0 {0.570148 0.368667 0.441698} Si1 1414 -1 8 {} O 0.0 {0.560385 0.373522 0.452432} O1 1415 -1 1 {} H 0.0 {0.552514 0.377982 0.449802} H1 1416 -1 8 {} O 0.0 {0.56586 0.376227 0.4288} O2 1417 -1 1 {} H 0.0 {0.564594 0.37033 0.421583} H2 1418 -1 8 {} O 0.0 {0.584344 0.372759 0.445102} O3 1419 -1 1 {} H 0.0 {0.499084 0.328961 0.479418} H3 1420 -1 8 {} O 0.0 {0.570308 0.353389 0.438089} O4 1421 -1 1 {} H 0.0 {0.440483 0.423947 0.644202} H4 1422 -1 14 {} Si 0.0 {0.363259 0.52542 0.525593} Si1 1423 -1 8 {} O 0.0 {0.369503 0.529816 0.539011} O1 1424 -1 1 {} H 0.0 {0.379564 0.529885 0.53801} H1 1425 -1 8 {} O 0.0 {0.365461 0.535332 0.513729} O2 1426 -1 1 {} H 0.0 {0.374571 0.533211 0.509336} H2 1427 -1 8 {} O 0.0 {0.36937 0.511099 0.522195} O3 1428 -1 1 {} H 0.0 {0.361974 0.50495 0.519549} H3 1429 -1 8 {} O 0.0 {0.34795 0.523121 0.525601} O4 1430 -1 1 {} H 0.0 {0.343733 0.526445 0.533586} H4 1431 -1 14 {} Si 0.0 {0.612282 0.531937 0.341432} Si1 1432 -1 8 {} O 0.0 {0.620206 0.545111 0.341627} O1 1433 -1 1 {} H 0.0 {0.632807 0.563802 0.495498} H1 1434 -1 8 {} O 0.0 {0.598248 0.532906 0.34601} O2 1435 -1 1 {} H 0.0 {0.635985 0.546999 0.416296} H2 1436 -1 8 {} O 0.0 {0.611643 0.525813 0.327194} O3 1437 -1 1 {} H 0.0 {0.607441 0.516525 0.326536} H3 1438 -1 8 {} O 0.0 {0.621042 0.521524 0.349907} O4 1439 -1 1 {} H 0.0 {0.614931 0.513971 0.353377} H4 1440 -1 14 {} Si 0.0 {0.455139 0.348894 0.491871} Si1 1441 -1 8 {} O 0.0 {0.44296 0.35726 0.498542} O1 1442 -1 1 {} H 0.0 {0.376166 0.380403 0.466258} H1 1443 -1 8 {} O 0.0 {0.46803 0.356393 0.492261} O2 1444 -1 1 {} H 0.0 {0.467985 0.365623 0.496996} H2 1445 -1 8 {} O 0.0 {0.456678 0.336395 0.501535} O3 1446 -1 1 {} H 0.0 {0.422306 0.314401 0.492189} H3 1447 -1 8 {} O 0.0 {0.451155 0.342733 0.47791} O4 1448 -1 1 {} H 0.0 {0.467122 0.355368 0.558265} H4 1449 -1 14 {} Si 0.0 {0.568142 0.532416 0.373825} Si1 1450 -1 8 {} O 0.0 {0.568571 0.536629 0.389129} O1 1451 -1 1 {} H 0.0 {0.558724 0.536161 0.392942} H1 1452 -1 8 {} O 0.0 {0.553776 0.532917 0.368716} O2 1453 -1 1 {} H 0.0 {0.557187 0.484884 0.365604} H2 1454 -1 8 {} O 0.0 {0.578832 0.54111 0.366378} O3 1455 -1 1 {} H 0.0 {0.570033 0.518432 0.316089} H3 1456 -1 8 {} O 0.0 {0.573122 0.517027 0.372452} O4 1457 -1 1 {} H 0.0 {0.576689 0.514776 0.36347} H4 1458 -1 14 {} Si 0.0 {0.530356 0.624909 0.530001} Si1 1459 -1 8 {} O 0.0 {0.51707 0.624975 0.521272} O1 1460 -1 1 {} H 0.0 {0.51262 0.634065 0.520859} H1 1461 -1 8 {} O 0.0 {0.529434 0.634494 0.542296} O2 1462 -1 1 {} H 0.0 {0.523864 0.630313 0.549376} H2 1463 -1 8 {} O 0.0 {0.531914 0.610212 0.536302} O3 1464 -1 1 {} H 0.0 {0.533685 0.60328 0.529539} H3 1465 -1 8 {} O 0.0 {0.543949 0.628572 0.522391} O4 1466 -1 1 {} H 0.0 {0.548889 0.636189 0.526157} H4 1467 -1 14 {} Si 0.0 {0.567513 0.554619 0.526182} Si1 1468 -1 8 {} O 0.0 {0.571971 0.569268 0.522677} O1 1469 -1 1 {} H 0.0 {0.566522 0.575906 0.527776} H1 1470 -1 8 {} O 0.0 {0.576435 0.543254 0.5195} O2 1471 -1 1 {} H 0.0 {0.581394 0.538045 0.52563} H2 1472 -1 8 {} O 0.0 {0.552853 0.54889 0.524759} O3 1473 -1 1 {} H 0.0 {0.547904 0.553557 0.517348} H3 1474 -1 8 {} O 0.0 {0.567342 0.444856 0.46889} O4 1475 -1 1 {} H 0.0 {0.559671 0.449951 0.465771} H4 1476 -1 14 {} Si 0.0 {0.478136 0.494442 0.65081} Si1 1477 -1 8 {} O 0.0 {0.466589 0.486225 0.643365} O1 1478 -1 1 {} H 0.0 {0.439672 0.419164 0.593833} H1 1479 -1 8 {} O 0.0 {0.474826 0.496861 0.666144} O2 1480 -1 1 {} H 0.0 {0.466253 0.490808 0.668683} H2 1481 -1 8 {} O 0.0 {0.489661 0.483356 0.650304} O3 1482 -1 1 {} H 0.0 {0.485397 0.474393 0.650717} H3 1483 -1 8 {} O 0.0 {0.505326 0.524058 0.311723} O4 1484 -1 1 {} H 0.0 {0.499199 0.531775 0.310884} H4 1485 -1 14 {} Si 0.0 {0.555406 0.433891 0.388985} Si1 1486 -1 8 {} O 0.0 {0.548212 0.424801 0.398443} O1 1487 -1 1 {} H 0.0 {0.545504 0.42775 0.407683} H1 1488 -1 8 {} O 0.0 {0.57014 0.436292 0.39302} O2 1489 -1 1 {} H 0.0 {0.57496 0.428811 0.397023} H2 1490 -1 8 {} O 0.0 {0.556024 0.429236 0.374037} O3 1491 -1 1 {} H 0.0 {0.575757 0.470235 0.397277} H3 1492 -1 8 {} O 0.0 {0.54747 0.446918 0.387675} O4 1493 -1 1 {} H 0.0 {0.522694 0.479568 0.38129} H4 1494 -1 14 {} Si 0.0 {0.652526 0.543368 0.429121} Si1 1495 -1 8 {} O 0.0 {0.64104 0.551876 0.423397} O1 1496 -1 1 {} H 0.0 {0.625 0.557827 0.387657} H1 1497 -1 8 {} O 0.0 {0.653876 0.548147 0.443731} O2 1498 -1 1 {} H 0.0 {0.606947 0.539728 0.388916} H2 1499 -1 8 {} O 0.0 {0.648576 0.527973 0.427422} O3 1500 -1 1 {} H 0.0 {0.652741 0.523414 0.434498} H3 1501 -1 8 {} O 0.0 {0.663807 0.546718 0.419143} O4 1502 -1 1 {} H 0.0 {0.660926 0.546882 0.410127} H4 1503 -1 14 {} Si 0.0 {0.610031 0.589373 0.55712} Si1 1504 -1 8 {} O 0.0 {0.554179 0.42061 0.629605} O1 1505 -1 1 {} H 0.0 {0.62298 0.529337 0.55752} H1 1506 -1 8 {} O 0.0 {0.562985 0.623054 0.357504} O2 1507 -1 1 {} H 0.0 {0.544485 0.39781 0.529973} H2 1508 -1 8 {} O 0.0 {0.608077 0.583791 0.571528} O3 1509 -1 1 {} H 0.0 {0.661667 0.533278 0.496596} H3 1510 -1 8 {} O 0.0 {0.599696 0.580231 0.549835} O4 1511 -1 1 {} H 0.0 {0.590888 0.584143 0.549543} H4 1512 -1 14 {} Si 0.0 {0.546879 0.389836 0.549547} Si1 1513 -1 8 {} O 0.0 {0.536984 0.378457 0.555436} O1 1514 -1 1 {} H 0.0 {0.534005 0.372822 0.547832} H1 1515 -1 8 {} O 0.0 {0.542645 0.403473 0.556585} O2 1516 -1 1 {} H 0.0 {0.570129 0.403721 0.482588} H2 1517 -1 8 {} O 0.0 {0.561345 0.384724 0.554124} O3 1518 -1 1 {} H 0.0 {0.494643 0.413678 0.539148} H3 1519 -1 8 {} O 0.0 {0.545371 0.388689 0.533631} O4 1520 -1 1 {} H 0.0 {0.649739 0.433828 0.558893} H4 1521 -1 14 {} Si 0.0 {0.536331 0.497236 0.432429} Si1 1522 -1 8 {} O 0.0 {0.528461 0.501708 0.419243} O1 1523 -1 1 {} H 0.0 {0.522078 0.49547 0.416433} H1 1524 -1 8 {} O 0.0 {0.536637 0.51132 0.440791} O2 1525 -1 1 {} H 0.0 {0.531776 0.518289 0.436055} H2 1526 -1 8 {} O 0.0 {0.52917 0.485311 0.438872} O3 1527 -1 1 {} H 0.0 {0.529051 0.486795 0.450571} H3 1528 -1 8 {} O 0.0 {0.551381 0.492939 0.428775} O4 1529 -1 1 {} H 0.0 {0.554023 0.495676 0.420089} H4 1530 -1 14 {} Si 0.0 {0.548362 0.415717 0.504055} Si1 1531 -1 8 {} O 0.0 {0.561996 0.409933 0.498918} O1 1532 -1 1 {} H 0.0 {0.513366 0.43728 0.4693} H1 1533 -1 8 {} O 0.0 {0.547338 0.431077 0.501416} O2 1534 -1 1 {} H 0.0 {0.544275 0.468608 0.507919} H2 1535 -1 8 {} O 0.0 {0.535595 0.40933 0.49655} O3 1536 -1 1 {} H 0.0 {0.495272 0.388048 0.536449} H3 1537 -1 8 {} O 0.0 {0.545225 0.413313 0.519254} O4 1538 -1 1 {} H 0.0 {0.449199 0.372947 0.537524} H4 1539 -1 14 {} Si 0.0 {0.387443 0.418611 0.44522} Si1 1540 -1 8 {} O 0.0 {0.39444 0.414684 0.431882} O1 1541 -1 1 {} H 0.0 {0.399071 0.458237 0.478279} H1 1542 -1 8 {} O 0.0 {0.388557 0.433697 0.445528} O2 1543 -1 1 {} H 0.0 {0.386818 0.43861 0.454241} H2 1544 -1 8 {} O 0.0 {0.372776 0.414037 0.447461} O3 1545 -1 1 {} H 0.0 {0.372481 0.403194 0.446783} H3 1546 -1 8 {} O 0.0 {0.397622 0.411385 0.454614} O4 1547 -1 1 {} H 0.0 {0.377474 0.405346 0.390582} H4 1548 -1 14 {} Si 0.0 {0.568852 0.353507 0.399968} Si1 1549 -1 8 {} O 0.0 {0.573624 0.341197 0.40867} O1 1550 -1 1 {} H 0.0 {0.570298 0.342604 0.417261} H1 1551 -1 8 {} O 0.0 {0.558171 0.362402 0.404924} O2 1552 -1 1 {} H 0.0 {0.555275 0.325218 0.406348} H2 1553 -1 8 {} O 0.0 {0.581667 0.3625 0.400169} O3 1554 -1 1 {} H 0.0 {0.536496 0.344712 0.429112} H3 1555 -1 8 {} O 0.0 {0.565076 0.349053 0.385366} O4 1556 -1 1 {} H 0.0 {0.570306 0.35486 0.379312} H4 1557 -1 14 {} Si 0.0 {0.630765 0.420795 0.395057} Si1 1558 -1 8 {} O 0.0 {0.627773 0.405065 0.39602} O1 1559 -1 1 {} H 0.0 {0.622923 0.402581 0.388109} H1 1560 -1 8 {} O 0.0 {0.638418 0.423972 0.381647} O2 1561 -1 1 {} H 0.0 {0.280761 0.52773 0.460826} H2 1562 -1 8 {} O 0.0 {0.618165 0.429754 0.395074} O3 1563 -1 1 {} H 0.0 {0.617875 0.435783 0.387461} H3 1564 -1 8 {} O 0.0 {0.638349 0.427648 0.406807} O4 1565 -1 1 {} H 0.0 {0.633565 0.425712 0.415046} H4 1566 -1 14 {} Si 0.0 {0.56095 0.53775 0.598519} Si1 1567 -1 8 {} O 0.0 {0.559902 0.526457 0.587699} O1 1568 -1 1 {} H 0.0 {0.568697 0.522453 0.586506} H1 1569 -1 8 {} O 0.0 {0.549188 0.533043 0.608403} O2 1570 -1 1 {} H 0.0 {0.595981 0.623646 0.573614} H2 1571 -1 8 {} O 0.0 {0.575125 0.538331 0.603609} O3 1572 -1 1 {} H 0.0 {0.634691 0.561378 0.570343} H3 1573 -1 8 {} O 0.0 {0.556841 0.550897 0.592049} O4 1574 -1 1 {} H 0.0 {0.548877 0.554561 0.597102} H4 1575 -1 14 {} Si 0.0 {0.527778 0.453218 0.470127} Si1 1576 -1 8 {} O 0.0 {0.541463 0.459773 0.464716} O1 1577 -1 1 {} H 0.0 {0.542081 0.459877 0.454594} H1 1578 -1 8 {} O 0.0 {0.516986 0.464651 0.470505} O2 1579 -1 1 {} H 0.0 {0.497925 0.467943 0.469192} H2 1580 -1 8 {} O 0.0 {0.520317 0.440788 0.463209} O3 1581 -1 1 {} H 0.0 {0.541169 0.540745 0.302313} H3 1582 -1 8 {} O 0.0 {0.530855 0.449077 0.484367} O4 1583 -1 1 {} H 0.0 {0.53243 0.456321 0.490999} H4 1584 -1 14 {} Si 0.0 {0.404924 0.493872 0.453558} Si1 1585 -1 8 {} O 0.0 {0.415031 0.482182 0.453981} O1 1586 -1 1 {} H 0.0 {0.422844 0.482267 0.448175} H1 1587 -1 8 {} O 0.0 {0.401201 0.497484 0.437878} O2 1588 -1 1 {} H 0.0 {0.398815 0.489056 0.43293} H2 1589 -1 8 {} O 0.0 {0.391646 0.489798 0.459349} O3 1590 -1 1 {} H 0.0 {0.387877 0.496199 0.466228} H3 1591 -1 8 {} O 0.0 {0.413587 0.505149 0.46124} O4 1592 -1 1 {} H 0.0 {0.408156 0.511165 0.466895} H4 1593 -1 14 {} Si 0.0 {0.670872 0.57579 0.512329} Si1 1594 -1 8 {} O 0.0 {0.671814 0.586304 0.523268} O1 1595 -1 1 {} H 0.0 {0.465773 0.670208 0.375203} H1 1596 -1 8 {} O 0.0 {0.592271 0.531699 0.480888} O2 1597 -1 1 {} H 0.0 {0.567407 0.575774 0.4645} H2 1598 -1 8 {} O 0.0 {0.685351 0.570724 0.507316} O3 1599 -1 1 {} H 0.0 {0.691308 0.571377 0.514871} H3 1600 -1 8 {} O 0.0 {0.667931 0.561687 0.51832} O4 1601 -1 1 {} H 0.0 {0.664872 0.555435 0.512306} H4 1602 -1 14 {} Si 0.0 {0.56157 0.595009 0.548944} Si1 1603 -1 8 {} O 0.0 {0.562219 0.58708 0.562765} O1 1604 -1 1 {} H 0.0 {0.560036 0.577366 0.561014} H1 1605 -1 8 {} O 0.0 {0.57569 0.595864 0.542445} O2 1606 -1 1 {} H 0.0 {0.589717 0.661957 0.536289} H2 1607 -1 8 {} O 0.0 {0.554888 0.608928 0.551856} O3 1608 -1 1 {} H 0.0 {0.554147 0.589004 0.481862} H3 1609 -1 8 {} O 0.0 {0.470018 0.688957 0.39946} O4 1610 -1 1 {} H 0.0 {0.479048 0.685674 0.401654} H4 1611 -1 14 {} Si 0.0 {0.485474 0.468582 0.601886} Si1 1612 -1 8 {} O 0.0 {0.496152 0.468055 0.590177} O1 1613 -1 1 {} H 0.0 {0.491941 0.46849 0.581895} H1 1614 -1 8 {} O 0.0 {0.483116 0.48305 0.607802} O2 1615 -1 1 {} H 0.0 {0.490966 0.488646 0.605445} H2 1616 -1 8 {} O 0.0 {0.473082 0.464387 0.594084} O3 1617 -1 1 {} H 0.0 {0.444336 0.573382 0.560393} H3 1618 -1 8 {} O 0.0 {0.486299 0.457122 0.61219} O4 1619 -1 1 {} H 0.0 {0.480172 0.459022 0.619687} H4 1620 -1 14 {} Si 0.0 {0.570048 0.505702 0.298684} Si1 1621 -1 8 {} O 0.0 {0.575935 0.511216 0.312056} O1 1622 -1 1 {} H 0.0 {0.637479 0.528087 0.400183} H1 1623 -1 8 {} O 0.0 {0.559577 0.495426 0.305644} O2 1624 -1 1 {} H 0.0 {0.560974 0.49413 0.315323} H2 1625 -1 8 {} O 0.0 {0.561306 0.51633 0.290859} O3 1626 -1 1 {} H 0.0 {0.680331 0.488079 0.418743} H3 1627 -1 8 {} O 0.0 {0.580745 0.49694 0.290852} O4 1628 -1 1 {} H 0.0 {0.602587 0.534979 0.31342} H4 1629 -1 14 {} Si 0.0 {0.293838 0.371839 0.481667} Si1 1630 -1 8 {} O 0.0 {0.306777 0.378474 0.476874} O1 1631 -1 1 {} H 0.0 {0.611725 0.599127 0.325433} H1 1632 -1 8 {} O 0.0 {0.285958 0.382493 0.489982} O2 1633 -1 1 {} H 0.0 {0.28375 0.3904 0.48434} H2 1634 -1 8 {} O 0.0 {0.284731 0.368868 0.469443} O3 1635 -1 1 {} H 0.0 {0.284373 0.35912 0.468345} H3 1636 -1 8 {} O 0.0 {0.295605 0.35813 0.490322} O4 1637 -1 1 {} H 0.0 {0.304078 0.357079 0.494596} H4 1638 -1 14 {} Si 0.0 {0.478145 0.330914 0.420642} Si1 1639 -1 8 {} O 0.0 {0.459129 0.651844 0.479061} O1 1640 -1 1 {} H 0.0 {0.465534 0.646732 0.473722} H1 1641 -1 8 {} O 0.0 {0.291552 0.452728 0.536066} O2 1642 -1 1 {} H 0.0 {0.299568 0.447769 0.539268} H2 1643 -1 8 {} O 0.0 {0.468673 0.318638 0.422692} O3 1644 -1 1 {} H 0.0 {0.480165 0.381032 0.453633} H3 1645 -1 8 {} O 0.0 {0.508482 0.305587 0.421374} O4 1646 -1 1 {} H 0.0 {0.504 0.30207 0.428425} H4 1647 -1 14 {} Si 0.0 {0.431246 0.465405 0.478697} Si1 1648 -1 8 {} O 0.0 {0.429526 0.480969 0.478731} O1 1649 -1 1 {} H 0.0 {0.424446 0.48388 0.470162} H1 1650 -1 8 {} O 0.0 {0.4179 0.457343 0.479483} O2 1651 -1 1 {} H 0.0 {0.416816 0.451586 0.487342} H2 1652 -1 8 {} O 0.0 {0.43921 0.45963 0.466079} O3 1653 -1 1 {} H 0.0 {0.465042 0.421789 0.50579} H3 1654 -1 8 {} O 0.0 {0.440872 0.461572 0.491215} O4 1655 -1 1 {} H 0.0 {0.43867 0.465832 0.499973} H4 1656 -1 14 {} Si 0.0 {0.548016 0.49042 0.346736} Si1 1657 -1 8 {} O 0.0 {0.545828 0.505082 0.351104} O1 1658 -1 1 {} H 0.0 {0.561007 0.515188 0.281605} H1 1659 -1 8 {} O 0.0 {0.55796 0.4822 0.356437} O2 1660 -1 1 {} H 0.0 {0.491534 0.491669 0.307248} H2 1661 -1 8 {} O 0.0 {0.534644 0.482441 0.346113} O3 1662 -1 1 {} H 0.0 {0.52675 0.488819 0.344492} H3 1663 -1 8 {} O 0.0 {0.55554 0.488889 0.332571} O4 1664 -1 1 {} H 0.0 {0.593373 0.361343 0.459287} H4 1665 -1 14 {} Si 0.0 {0.529633 0.444966 0.335599} Si1 1666 -1 8 {} O 0.0 {0.521629 0.439432 0.322714} O1 1667 -1 1 {} H 0.0 {0.487734 0.433489 0.392777} H1 1668 -1 8 {} O 0.0 {0.522919 0.459306 0.336712} O2 1669 -1 1 {} H 0.0 {0.529431 0.465436 0.341662} H2 1670 -1 8 {} O 0.0 {0.524543 0.438608 0.348614} O3 1671 -1 1 {} H 0.0 {0.523911 0.444234 0.356258} H3 1672 -1 8 {} O 0.0 {0.544934 0.446873 0.332285} O4 1673 -1 1 {} H 0.0 {0.557635 0.448403 0.343058} H4 1674 -1 14 {} Si 0.0 {0.424946 0.646063 0.465894} Si1 1675 -1 8 {} O 0.0 {0.432203 0.632831 0.462227} O1 1676 -1 1 {} H 0.0 {0.427195 0.627711 0.455101} H1 1677 -1 8 {} O 0.0 {0.41937 0.643942 0.480416} O2 1678 -1 1 {} H 0.0 {0.425309 0.644227 0.488753} H2 1679 -1 8 {} O 0.0 {0.436284 0.656974 0.46468} O3 1680 -1 1 {} H 0.0 {0.407053 0.590228 0.466117} H3 1681 -1 8 {} O 0.0 {0.413526 0.649248 0.455434} O4 1682 -1 1 {} H 0.0 {0.404254 0.648231 0.45908} H4 1683 -1 14 {} Si 0.0 {0.408447 0.494438 0.290719} Si1 1684 -1 8 {} O 0.0 {0.399405 0.481846 0.29168} O1 1685 -1 1 {} H 0.0 {0.450329 0.505017 0.362085} H1 1686 -1 8 {} O 0.0 {0.400049 0.507183 0.291451} O2 1687 -1 1 {} H 0.0 {0.395825 0.510118 0.299959} H2 1688 -1 8 {} O 0.0 {0.418309 0.494071 0.302366} O3 1689 -1 1 {} H 0.0 {0.369858 0.544424 0.390723} H3 1690 -1 8 {} O 0.0 {0.418717 0.495504 0.278362} O4 1691 -1 1 {} H 0.0 {0.427091 0.499959 0.280813} H4 1692 -1 14 {} Si 0.0 {0.500343 0.518728 0.455221} Si1 1693 -1 8 {} O 0.0 {0.501181 0.503741 0.458208} O1 1694 -1 1 {} H 0.0 {0.510858 0.500075 0.458981} H1 1695 -1 8 {} O 0.0 {0.507324 0.519868 0.440892} O2 1696 -1 1 {} H 0.0 {0.511843 0.528009 0.44012} H2 1697 -1 8 {} O 0.0 {0.484732 0.521333 0.452878} O3 1698 -1 1 {} H 0.0 {0.479756 0.519466 0.460902} H3 1699 -1 8 {} O 0.0 {0.506508 0.527806 0.46614} O4 1700 -1 1 {} H 0.0 {0.504222 0.53753 0.465567} H4 1701 -1 14 {} Si 0.0 {0.531863 0.460516 0.386867} Si1 1702 -1 8 {} O 0.0 {0.538165 0.458218 0.40723} O1 1703 -1 1 {} H 0.0 {0.54492 0.451129 0.405334} H1 1704 -1 8 {} O 0.0 {0.517655 0.457302 0.393156} O2 1705 -1 1 {} H 0.0 {0.517964 0.456687 0.402829} H2 1706 -1 8 {} O 0.0 {0.530439 0.452221 0.373113} O3 1707 -1 1 {} H 0.0 {0.537253 0.444625 0.37243} H3 1708 -1 8 {} O 0.0 {0.531926 0.476628 0.382504} O4 1709 -1 1 {} H 0.0 {0.488446 0.464631 0.380269} H4 1710 -1 14 {} Si 0.0 {0.619132 0.521805 0.577069} Si1 1711 -1 8 {} O 0.0 {0.625566 0.521238 0.562985} O1 1712 -1 1 {} H 0.0 {0.345823 0.570709 0.543592} H1 1713 -1 8 {} O 0.0 {0.537992 0.321483 0.441184} O2 1714 -1 1 {} H 0.0 {0.384274 0.374461 0.394088} H2 1715 -1 8 {} O 0.0 {0.631142 0.521664 0.588161} O3 1716 -1 1 {} H 0.0 {0.559599 0.435447 0.553553} H3 1717 -1 8 {} O 0.0 {0.401232 0.378876 0.361655} O4 1718 -1 1 {} H 0.0 {0.528235 0.530243 0.290019} H4 1719 -1 14 {} Si 0.0 {0.587975 0.419769 0.522259} Si1 1720 -1 8 {} O 0.0 {0.597162 0.415808 0.534242} O1 1721 -1 1 {} H 0.0 {0.606543 0.41662 0.53214} H1 1722 -1 8 {} O 0.0 {0.587348 0.435193 0.519432} O2 1723 -1 1 {} H 0.0 {0.584811 0.437023 0.509412} H2 1724 -1 8 {} O 0.0 {0.593241 0.411895 0.509953} O3 1725 -1 1 {} H 0.0 {0.599496 0.411807 0.502922} H3 1726 -1 8 {} O 0.0 {0.572652 0.418659 0.525059} O4 1727 -1 1 {} H 0.0 {0.569235 0.425395 0.531911} H4 1728 -1 14 {} Si 0.0 {0.53112 0.699848 0.4892} Si1 1729 -1 8 {} O 0.0 {0.54049 0.395852 0.406546} O1 1730 -1 1 {} H 0.0 {0.655555 0.470161 0.513971} H1 1731 -1 8 {} O 0.0 {0.515947 0.559379 0.323705} O2 1732 -1 1 {} H 0.0 {0.507336 0.70624 0.499697} H2 1733 -1 8 {} O 0.0 {0.540917 0.712325 0.489091} O3 1734 -1 1 {} H 0.0 {0.557867 0.66511 0.481833} H3 1735 -1 8 {} O 0.0 {0.532589 0.688599 0.478077} O4 1736 -1 1 {} H 0.0 {0.542024 0.685139 0.478665} H4 1737 -1 14 {} Si 0.0 {0.382804 0.564856 0.410429} Si1 1738 -1 8 {} O 0.0 {0.375868 0.573937 0.420751} O1 1739 -1 1 {} H 0.0 {0.379529 0.572574 0.430288} H1 1740 -1 8 {} O 0.0 {0.391368 0.575537 0.402704} O2 1741 -1 1 {} H 0.0 {0.398895 0.571472 0.397417} H2 1742 -1 8 {} O 0.0 {0.390008 0.552424 0.416723} O3 1743 -1 1 {} H 0.0 {0.400295 0.553264 0.416038} H3 1744 -1 8 {} O 0.0 {0.37264 0.561034 0.399119} O4 1745 -1 1 {} H 0.0 {0.371061 0.567359 0.391285} H4 1746 -1 14 {} Si 0.0 {0.40092 0.405833 0.643061} Si1 1747 -1 8 {} O 0.0 {0.39934 0.395741 0.655003} O1 1748 -1 1 {} H 0.0 {0.407326 0.389628 0.654313} H1 1749 -1 8 {} O 0.0 {0.409625 0.39865 0.632619} O2 1750 -1 1 {} H 0.0 {0.548849 0.428182 0.625594} H2 1751 -1 8 {} O 0.0 {0.387987 0.411464 0.636624} O3 1752 -1 1 {} H 0.0 {0.491677 0.383975 0.598238} H3 1753 -1 8 {} O 0.0 {0.409227 0.417522 0.647571} O4 1754 -1 1 {} H 0.0 {0.416863 0.420155 0.64185} H4 1755 -1 14 {} Si 0.0 {0.507712 0.565666 0.473094} Si1 1756 -1 8 {} O 0.0 {0.502288 0.55538 0.462386} O1 1757 -1 1 {} H 0.0 {0.493581 0.558438 0.457486} H1 1758 -1 8 {} O 0.0 {0.499887 0.565165 0.486718} O2 1759 -1 1 {} H 0.0 {0.503704 0.571941 0.493197} H2 1760 -1 8 {} O 0.0 {0.523663 0.565413 0.474874} O3 1761 -1 1 {} H 0.0 {0.526207 0.568845 0.484447} H3 1762 -1 8 {} O 0.0 {0.504525 0.579507 0.465252} O4 1763 -1 1 {} H 0.0 {0.501031 0.586218 0.471759} H4 1764 -1 14 {} Si 0.0 {0.339691 0.475145 0.544389} Si1 1765 -1 8 {} O 0.0 {0.346691 0.488539 0.542272} O1 1766 -1 1 {} H 0.0 {0.343389 0.49396 0.534816} H1 1767 -1 8 {} O 0.0 {0.327683 0.471492 0.53469} O2 1768 -1 1 {} H 0.0 {0.324851 0.462616 0.534935} H2 1769 -1 8 {} O 0.0 {0.350662 0.464594 0.540299} O3 1770 -1 1 {} H 0.0 {0.305336 0.511677 0.525919} H3 1771 -1 8 {} O 0.0 {0.335191 0.474322 0.559182} O4 1772 -1 1 {} H 0.0 {0.323042 0.414012 0.54022} H4 1773 -1 14 {} Si 0.0 {0.565438 0.394463 0.35872} Si1 1774 -1 8 {} O 0.0 {0.568052 0.409082 0.357637} O1 1775 -1 1 {} H 0.0 {0.566027 0.414188 0.366032} H1 1776 -1 8 {} O 0.0 {0.579172 0.387207 0.361155} O2 1777 -1 1 {} H 0.0 {0.586936 0.392032 0.356627} H2 1778 -1 8 {} O 0.0 {0.555857 0.392817 0.370713} O3 1779 -1 1 {} H 0.0 {0.547242 0.390677 0.375313} H3 1780 -1 8 {} O 0.0 {0.554862 0.388474 0.349902} O4 1781 -1 1 {} H 0.0 {0.538921 0.405134 0.360876} H4 1782 -1 14 {} Si 0.0 {0.446086 0.402707 0.475559} Si1 1783 -1 8 {} O 0.0 {0.435096 0.393369 0.469364} O1 1784 -1 1 {} H 0.0 {0.592667 0.473281 0.306971} H1 1785 -1 8 {} O 0.0 {0.482179 0.404072 0.393757} O2 1786 -1 1 {} H 0.0 {0.474008 0.403272 0.388794} H2 1787 -1 8 {} O 0.0 {0.456157 0.407527 0.463396} O3 1788 -1 1 {} H 0.0 {0.451307 0.414592 0.458464} H3 1789 -1 8 {} O 0.0 {0.437994 0.415712 0.479156} O4 1790 -1 1 {} H 0.0 {0.406941 0.41463 0.455511} H4 1791 -1 14 {} Si 0.0 {0.565813 0.490805 0.513988} Si1 1792 -1 8 {} O 0.0 {0.556558 0.482914 0.504827} O1 1793 -1 1 {} H 0.0 {0.554366 0.487027 0.495723} H1 1794 -1 8 {} O 0.0 {0.564098 0.483355 0.528102} O2 1795 -1 1 {} H 0.0 {0.558923 0.474873 0.52661} H2 1796 -1 8 {} O 0.0 {0.580066 0.49043 0.507577} O3 1797 -1 1 {} H 0.0 {0.584262 0.481872 0.504517} H3 1798 -1 8 {} O 0.0 {0.559894 0.505246 0.513729} O4 1799 -1 1 {} H 0.0 {0.56177 0.510678 0.505473} H4 1800 -1 14 {} Si 0.0 {0.420397 0.465894 0.581655} Si1 1801 -1 8 {} O 0.0 {0.415266 0.462349 0.56716} O1 1802 -1 1 {} H 0.0 {0.362108 0.455378 0.577036} H1 1803 -1 8 {} O 0.0 {0.410633 0.463564 0.593808} O2 1804 -1 1 {} H 0.0 {0.404467 0.471678 0.594973} H2 1805 -1 8 {} O 0.0 {0.433487 0.4576 0.584544} O3 1806 -1 1 {} H 0.0 {0.439002 0.45665 0.576329} H3 1807 -1 8 {} O 0.0 {0.426286 0.479975 0.582976} O4 1808 -1 1 {} H 0.0 {0.430238 0.483608 0.574208} H4 1809 -1 14 {} Si 0.0 {0.54515 0.535192 0.330122} Si1 1810 -1 8 {} O 0.0 {0.546646 0.544508 0.343133} O1 1811 -1 1 {} H 0.0 {0.55341 0.551076 0.3422} H1 1812 -1 8 {} O 0.0 {0.53515 0.52396 0.334264} O2 1813 -1 1 {} H 0.0 {0.539991 0.51689 0.339972} H2 1814 -1 8 {} O 0.0 {0.538858 0.544966 0.319788} O3 1815 -1 1 {} H 0.0 {0.390924 0.482702 0.296558} H3 1816 -1 8 {} O 0.0 {0.441616 0.289819 0.441489} O4 1817 -1 1 {} H 0.0 {0.442544 0.294517 0.450009} H4 1818 -1 14 {} Si 0.0 {0.534873 0.457963 0.523905} Si1 1819 -1 8 {} O 0.0 {0.523146 0.463972 0.53258} O1 1820 -1 1 {} H 0.0 {0.514808 0.492106 0.568405} H1 1821 -1 8 {} O 0.0 {0.533451 0.442939 0.522621} O2 1822 -1 1 {} H 0.0 {0.539984 0.436573 0.518421} H2 1823 -1 8 {} O 0.0 {0.536257 0.463246 0.509075} O3 1824 -1 1 {} H 0.0 {0.565913 0.378504 0.548119} H3 1825 -1 8 {} O 0.0 {0.548441 0.460617 0.531164} O4 1826 -1 1 {} H 0.0 {0.547494 0.460495 0.541081} H4 1827 -1 14 {} Si 0.0 {0.618171 0.47156 0.538876} Si1 1828 -1 8 {} O 0.0 {0.398067 0.462771 0.652327} O1 1829 -1 1 {} H 0.0 {0.39235 0.470904 0.651977} H1 1830 -1 8 {} O 0.0 {0.611015 0.474304 0.525953} O2 1831 -1 1 {} H 0.0 {0.605676 0.482718 0.526762} H2 1832 -1 8 {} O 0.0 {0.610293 0.465495 0.550629} O3 1833 -1 1 {} H 0.0 {0.601469 0.461452 0.547702} H3 1834 -1 8 {} O 0.0 {0.625524 0.484513 0.543217} O4 1835 -1 1 {} H 0.0 {0.620244 0.492298 0.540689} H4 1836 -1 14 {} Si 0.0 {0.442464 0.502218 0.552618} Si1 1837 -1 8 {} O 0.0 {0.456176 0.501122 0.545441} O1 1838 -1 1 {} H 0.0 {0.458982 0.509165 0.540182} H1 1839 -1 8 {} O 0.0 {0.430182 0.495297 0.545323} O2 1840 -1 1 {} H 0.0 {0.430441 0.485175 0.545453} H2 1841 -1 8 {} O 0.0 {0.445298 0.492624 0.564823} O3 1842 -1 1 {} H 0.0 {0.674188 0.457379 0.431603} H3 1843 -1 8 {} O 0.0 {0.440944 0.516551 0.559108} O4 1844 -1 1 {} H 0.0 {0.431421 0.518223 0.561918} H4 1845 -1 14 {} Si 0.0 {0.45407 0.508934 0.468332} Si1 1846 -1 8 {} O 0.0 {0.452577 0.495786 0.458672} O1 1847 -1 1 {} H 0.0 {0.453077 0.499107 0.449517} H1 1848 -1 8 {} O 0.0 {0.468856 0.510712 0.472858} O2 1849 -1 1 {} H 0.0 {0.469036 0.512684 0.483056} H2 1850 -1 8 {} O 0.0 {0.449983 0.522848 0.461955} O3 1851 -1 1 {} H 0.0 {0.444129 0.52829 0.468381} H3 1852 -1 8 {} O 0.0 {0.445182 0.505022 0.481215} O4 1853 -1 1 {} H 0.0 {0.439987 0.496579 0.48037} H4 1854 -1 14 {} Si 0.0 {0.373034 0.532848 0.372687} Si1 1855 -1 8 {} O 0.0 {0.358183 0.522237 0.336347} O1 1856 -1 1 {} H 0.0 {0.519423 0.655793 0.404693} H1 1857 -1 8 {} O 0.0 {0.420683 0.301993 0.466398} O2 1858 -1 1 {} H 0.0 {0.469873 0.638402 0.363686} H2 1859 -1 8 {} O 0.0 {0.384375 0.522583 0.375262} O3 1860 -1 1 {} H 0.0 {0.419621 0.48515 0.307158} H3 1861 -1 8 {} O 0.0 {0.365792 0.536679 0.385674} O4 1862 -1 1 {} H 0.0 {0.579151 0.463486 0.417204} H4 1863 -1 14 {} Si 0.0 {0.314324 0.404962 0.395597} Si1 1864 -1 8 {} O 0.0 {0.335291 0.527852 0.548135} O1 1865 -1 1 {} H 0.0 {0.327882 0.52213 0.550798} H1 1866 -1 8 {} O 0.0 {0.610266 0.509046 0.577692} O2 1867 -1 1 {} H 0.0 {0.572133 0.394229 0.567034} H2 1868 -1 8 {} O 0.0 {0.318356 0.394053 0.405336} O3 1869 -1 1 {} H 0.0 {0.445747 0.637589 0.532286} H3 1870 -1 8 {} O 0.0 {0.49344 0.426557 0.562782} O4 1871 -1 1 {} H 0.0 {0.498285 0.419057 0.56549} H4 1872 -1 14 {} Si 0.0 {0.664149 0.476684 0.457934} Si1 1873 -1 8 {} O 0.0 {0.671633 0.487763 0.450326} O1 1874 -1 1 {} H 0.0 {0.673531 0.4855 0.441438} H1 1875 -1 8 {} O 0.0 {0.660738 0.465283 0.447966} O2 1876 -1 1 {} H 0.0 {0.540481 0.391879 0.458497} H2 1877 -1 8 {} O 0.0 {0.672319 0.471107 0.4697} O3 1878 -1 1 {} H 0.0 {0.666994 0.463597 0.474278} H3 1879 -1 8 {} O 0.0 {0.650252 0.479946 0.464082} O4 1880 -1 1 {} H 0.0 {0.643569 0.479837 0.457114} H4 1881 -1 14 {} Si 0.0 {0.373568 0.593598 0.373334} Si1 1882 -1 8 {} O 0.0 {0.367046 0.580145 0.377285} O1 1883 -1 1 {} H 0.0 {0.358312 0.578152 0.372847} H1 1884 -1 8 {} O 0.0 {0.37757 0.59126 0.35854} O2 1885 -1 1 {} H 0.0 {0.386914 0.59342 0.355975} H2 1886 -1 8 {} O 0.0 {0.364991 0.607722 0.376339} O3 1887 -1 1 {} H 0.0 {0.370269 0.612129 0.383492} H3 1888 -1 8 {} O 0.0 {0.387539 0.59394 0.38063} O4 1889 -1 1 {} H 0.0 {0.388623 0.589001 0.389052} H4 1890 -1 14 {} Si 0.0 {0.524184 0.56056 0.615454} Si1 1891 -1 8 {} O 0.0 {0.512652 0.558044 0.605244} O1 1892 -1 1 {} H 0.0 {0.639085 0.532219 0.482939} H1 1893 -1 8 {} O 0.0 {0.526185 0.546486 0.621919} O2 1894 -1 1 {} H 0.0 {0.639964 0.51693 0.46002} H2 1895 -1 8 {} O 0.0 {0.537225 0.563917 0.60708} O3 1896 -1 1 {} H 0.0 {0.606191 0.519232 0.481405} H3 1897 -1 8 {} O 0.0 {0.520488 0.571438 0.627015} O4 1898 -1 1 {} H 0.0 {0.618607 0.453873 0.482974} H4 1899 -1 14 {} Si 0.0 {0.562054 0.335742 0.473997} Si1 1900 -1 8 {} O 0.0 {0.547546 0.340235 0.47038} O1 1901 -1 1 {} H 0.0 {0.540616 0.335144 0.475245} H1 1902 -1 8 {} O 0.0 {0.564904 0.344131 0.486877} O2 1903 -1 1 {} H 0.0 {0.558962 0.352157 0.48667} H2 1904 -1 8 {} O 0.0 {0.562601 0.321099 0.479643} O3 1905 -1 1 {} H 0.0 {0.548261 0.35702 0.404877} H3 1906 -1 8 {} O 0.0 {0.573309 0.338907 0.463935} O4 1907 -1 1 {} H 0.0 {0.281758 0.37022 0.440768} H4 1908 -1 14 {} Si 0.0 {0.479714 0.342193 0.392264} Si1 1909 -1 8 {} O 0.0 {0.482571 0.357072 0.392765} O1 1910 -1 1 {} H 0.0 {0.486159 0.359875 0.384201} H1 1911 -1 8 {} O 0.0 {0.468162 0.342722 0.381323} O2 1912 -1 1 {} H 0.0 {0.460206 0.345913 0.384875} H2 1913 -1 8 {} O 0.0 {0.493136 0.335646 0.386591} O3 1914 -1 1 {} H 0.0 {0.347093 0.431159 0.327073} H3 1915 -1 8 {} O 0.0 {0.475708 0.334997 0.405619} O4 1916 -1 1 {} H 0.0 {0.464534 0.295424 0.457774} H4 1917 -1 14 {} Si 0.0 {0.61279 0.550444 0.510216} Si1 1918 -1 8 {} O 0.0 {0.59944 0.546019 0.503932} O1 1919 -1 1 {} H 0.0 {0.589141 0.506482 0.510806} H1 1920 -1 8 {} O 0.0 {0.610073 0.555694 0.524818} O2 1921 -1 1 {} H 0.0 {0.606088 0.564046 0.526346} H2 1922 -1 8 {} O 0.0 {0.623371 0.539422 0.510259} O3 1923 -1 1 {} H 0.0 {0.662796 0.588566 0.526578} H3 1924 -1 8 {} O 0.0 {0.614982 0.563754 0.501752} O4 1925 -1 1 {} H 0.0 {0.608636 0.617871 0.535012} H4 1926 -1 14 {} Si 0.0 {0.450817 0.681388 0.437311} Si1 1927 -1 8 {} O 0.0 {0.460337 0.677677 0.42558} O1 1928 -1 1 {} H 0.0 {0.456814 0.670008 0.420686} H1 1929 -1 8 {} O 0.0 {0.435633 0.679574 0.4365} O2 1930 -1 1 {} H 0.0 {0.433209 0.67218 0.430291} H2 1931 -1 8 {} O 0.0 {0.454615 0.672361 0.449949} O3 1932 -1 1 {} H 0.0 {0.446585 0.668948 0.455223} H3 1933 -1 8 {} O 0.0 {0.453854 0.696405 0.441448} O4 1934 -1 1 {} H 0.0 {0.449249 0.698386 0.449097} H4 1935 -1 14 {} Si 0.0 {0.393476 0.565579 0.461839} Si1 1936 -1 8 {} O 0.0 {0.397222 0.550937 0.457307} O1 1937 -1 1 {} H 0.0 {0.401186 0.550379 0.448592} H1 1938 -1 8 {} O 0.0 {0.380149 0.562818 0.469553} O2 1939 -1 1 {} H 0.0 {0.451804 0.605913 0.478533} H2 1940 -1 8 {} O 0.0 {0.40457 0.572278 0.470608} O3 1941 -1 1 {} H 0.0 {0.402784 0.573624 0.480678} H3 1942 -1 8 {} O 0.0 {0.391128 0.572174 0.447399} O4 1943 -1 1 {} H 0.0 {0.398613 0.577612 0.444453} H4 1944 -1 14 {} Si 0.0 {0.473855 0.635633 0.514524} Si1 1945 -1 8 {} O 0.0 {0.478691 0.620987 0.517467} O1 1946 -1 1 {} H 0.0 {0.487128 0.619065 0.513073} H1 1947 -1 8 {} O 0.0 {0.480492 0.643394 0.526643} O2 1948 -1 1 {} H 0.0 {0.489833 0.655319 0.500744} H2 1949 -1 8 {} O 0.0 {0.475129 0.641123 0.500212} O3 1950 -1 1 {} H 0.0 {0.406358 0.610749 0.497176} H3 1951 -1 8 {} O 0.0 {0.45907 0.634749 0.517679} O4 1952 -1 1 {} H 0.0 {0.454795 0.626828 0.520098} H4 1953 -1 14 {} Si 0.0 {0.488435 0.586931 0.535536} Si1 1954 -1 8 {} O 0.0 {0.500017 0.57889 0.52804} O1 1955 -1 1 {} H 0.0 {0.505163 0.573153 0.534409} H1 1956 -1 8 {} O 0.0 {0.484579 0.580654 0.548828} O2 1957 -1 1 {} H 0.0 {0.477276 0.573788 0.548401} H2 1958 -1 8 {} O 0.0 {0.490895 0.602762 0.53671} O3 1959 -1 1 {} H 0.0 {0.485756 0.608258 0.529939} H3 1960 -1 8 {} O 0.0 {0.475285 0.586026 0.527394} O4 1961 -1 1 {} H 0.0 {0.473269 0.577588 0.522346} H4 1962 -1 14 {} Si 0.0 {0.504587 0.613259 0.485577} Si1 1963 -1 8 {} O 0.0 {0.495017 0.60102 0.480595} O1 1964 -1 1 {} H 0.0 {0.488094 0.60416 0.474495} H1 1965 -1 8 {} O 0.0 {0.500332 0.618825 0.499645} O2 1966 -1 1 {} H 0.0 {0.507831 0.619976 0.506168} H2 1967 -1 8 {} O 0.0 {0.520315 0.610701 0.486497} O3 1968 -1 1 {} H 0.0 {0.526093 0.617619 0.482381} H3 1969 -1 8 {} O 0.0 {0.502734 0.625203 0.47599} O4 1970 -1 1 {} H 0.0 {0.494446 0.624792 0.470905} H4 1971 -1 14 {} Si 0.0 {0.448859 0.366853 0.442735} Si1 1972 -1 8 {} O 0.0 {0.436095 0.359368 0.437843} O1 1973 -1 1 {} H 0.0 {0.512312 0.378803 0.415283} H1 1974 -1 8 {} O 0.0 {0.4549 0.362227 0.456632} O2 1975 -1 1 {} H 0.0 {0.434331 0.303681 0.433741} H2 1976 -1 8 {} O 0.0 {0.459217 0.365966 0.430789} O3 1977 -1 1 {} H 0.0 {0.496043 0.372219 0.369358} H3 1978 -1 8 {} O 0.0 {0.444286 0.381534 0.444251} O4 1979 -1 1 {} H 0.0 {0.46385 0.40317 0.342364} H4 1980 -1 14 {} Si 0.0 {0.456153 0.391569 0.502565} Si1 1981 -1 8 {} O 0.0 {0.467841 0.381482 0.506025} O1 1982 -1 1 {} H 0.0 {0.491199 0.402015 0.502228} H1 1983 -1 8 {} O 0.0 {0.455433 0.404323 0.511262} O2 1984 -1 1 {} H 0.0 {0.450964 0.404856 0.520034} H2 1985 -1 8 {} O 0.0 {0.454084 0.395447 0.48718} O3 1986 -1 1 {} H 0.0 {0.448901 0.461153 0.467171} H3 1987 -1 8 {} O 0.0 {0.44255 0.384417 0.506926} O4 1988 -1 1 {} H 0.0 {0.361182 0.366328 0.501259} H4 1989 -1 14 {} Si 0.0 {0.594949 0.596719 0.511385} Si1 1990 -1 8 {} O 0.0 {0.596264 0.580989 0.513935} O1 1991 -1 1 {} H 0.0 {0.57908 0.638312 0.54909} H1 1992 -1 8 {} O 0.0 {0.597851 0.599295 0.496815} O2 1993 -1 1 {} H 0.0 {0.604241 0.608194 0.493647} H2 1994 -1 8 {} O 0.0 {0.580163 0.600717 0.515457} O3 1995 -1 1 {} H 0.0 {0.574795 0.604 0.507391} H3 1996 -1 8 {} O 0.0 {0.606336 0.603645 0.520272} O4 1997 -1 1 {} H 0.0 {0.613133 0.597035 0.521815} H4 1998 -1 14 {} Si 0.0 {0.45751 0.589913 0.331312} Si1 1999 -1 8 {} O 0.0 {0.465639 0.602736 0.335078} O1 2000 -1 1 {} H 0.0 {0.465372 0.60977 0.328156} H1 2001 -1 8 {} O 0.0 {0.451557 0.584807 0.34491} O2 2002 -1 1 {} H 0.0 {0.44397 0.590057 0.348593} H2 2003 -1 8 {} O 0.0 {0.447978 0.588619 0.318519} O3 2004 -1 1 {} H 0.0 {0.420148 0.509887 0.334377} H3 2005 -1 8 {} O 0.0 {0.469262 0.579795 0.328174} O4 2006 -1 1 {} H 0.0 {0.473977 0.576409 0.336313} H4 2007 -1 14 {} Si 0.0 {0.647951 0.578499 0.492347} Si1 2008 -1 8 {} O 0.0 {0.640927 0.564449 0.490315} O1 2009 -1 1 {} H 0.0 {0.589872 0.705224 0.47155} H1 2010 -1 8 {} O 0.0 {0.661267 0.577538 0.500878} O2 2011 -1 1 {} H 0.0 {0.615576 0.553023 0.345203} H2 2012 -1 8 {} O 0.0 {0.649663 0.585446 0.478604} O3 2013 -1 1 {} H 0.0 {0.653601 0.594228 0.480456} H3 2014 -1 8 {} O 0.0 {0.64011 0.58892 0.500545} O4 2015 -1 1 {} H 0.0 {0.629254 0.493604 0.47852} H4 2016 -1 14 {} Si 0.0 {0.593026 0.497654 0.343436} Si1 2017 -1 8 {} O 0.0 {0.584431 0.484893 0.346462} O1 2018 -1 1 {} H 0.0 {0.574925 0.48589 0.349396} H1 2019 -1 8 {} O 0.0 {0.585142 0.510653 0.34766} O2 2020 -1 1 {} H 0.0 {0.601974 0.475179 0.375863} H2 2021 -1 8 {} O 0.0 {0.604828 0.497373 0.354069} O3 2022 -1 1 {} H 0.0 {0.582869 0.466507 0.344609} H3 2023 -1 8 {} O 0.0 {0.596311 0.497846 0.328325} O4 2024 -1 1 {} H 0.0 {0.589109 0.50118 0.322477} H4 2025 -1 14 {} Si 0.0 {0.607054 0.408051 0.36252} Si1 2026 -1 8 {} O 0.0 {0.614672 0.422323 0.361182} O1 2027 -1 1 {} H 0.0 {0.62299 0.422734 0.367231} H1 2028 -1 8 {} O 0.0 {0.61741 0.398319 0.369316} O2 2029 -1 1 {} H 0.0 {0.619248 0.389901 0.363552} H2 2030 -1 8 {} O 0.0 {0.59541 0.409551 0.373643} O3 2031 -1 1 {} H 0.0 {0.586608 0.409814 0.3697} H3 2032 -1 8 {} O 0.0 {0.602443 0.399703 0.350165} O4 2033 -1 1 {} H 0.0 {0.601134 0.40591 0.342452} H4 2034 -1 14 {} Si 0.0 {0.477681 0.614278 0.365605} Si1 2035 -1 8 {} O 0.0 {0.483712 0.625596 0.374463} O1 2036 -1 1 {} H 0.0 {0.347666 0.355347 0.525352} H1 2037 -1 8 {} O 0.0 {0.462702 0.616207 0.360404} O2 2038 -1 1 {} H 0.0 {0.461438 0.610509 0.352792} H2 2039 -1 8 {} O 0.0 {0.486863 0.61279 0.352801} O3 2040 -1 1 {} H 0.0 {0.48208 0.608159 0.345862} H3 2041 -1 8 {} O 0.0 {0.478731 0.601319 0.373383} O4 2042 -1 1 {} H 0.0 {0.486425 0.601306 0.379963} H4 2043 -1 14 {} Si 0.0 {0.521871 0.565687 0.555409} Si1 2044 -1 8 {} O 0.0 {0.520916 0.558394 0.569239} O1 2045 -1 1 {} H 0.0 {0.545253 0.610507 0.548958} H1 2046 -1 8 {} O 0.0 {0.51345 0.57912 0.557113} O2 2047 -1 1 {} H 0.0 {0.504188 0.577689 0.554282} H2 2048 -1 8 {} O 0.0 {0.537099 0.569705 0.553384} O3 2049 -1 1 {} H 0.0 {0.543102 0.562882 0.557241} H3 2050 -1 8 {} O 0.0 {0.515898 0.557453 0.543043} O4 2051 -1 1 {} H 0.0 {0.505236 0.572415 0.594553} H4 2052 -1 14 {} Si 0.0 {0.464188 0.602427 0.636841} Si1 2053 -1 8 {} O 0.0 {0.470078 0.615233 0.643853} O1 2054 -1 1 {} H 0.0 {0.466464 0.623403 0.640852} H1 2055 -1 8 {} O 0.0 {0.473236 0.590142 0.638213} O2 2056 -1 1 {} H 0.0 {0.427308 0.48472 0.652608} H2 2057 -1 8 {} O 0.0 {0.451096 0.600483 0.645912} O3 2058 -1 1 {} H 0.0 {0.452766 0.599842 0.655164} H3 2059 -1 8 {} O 0.0 {0.459138 0.606291 0.622727} O4 2060 -1 1 {} H 0.0 {0.450402 0.603124 0.620396} H4 2061 -1 14 {} Si 0.0 {0.35295 0.528105 0.34985} Si1 2062 -1 8 {} O 0.0 {0.363681 0.527645 0.361029} O1 2063 -1 1 {} H 0.0 {0.446 0.290778 0.475602} H1 2064 -1 8 {} O 0.0 {0.502348 0.718881 0.456915} O2 2065 -1 1 {} H 0.0 {0.496116 0.711387 0.459407} H2 2066 -1 8 {} O 0.0 {0.350125 0.542547 0.345314} O3 2067 -1 1 {} H 0.0 {0.357121 0.54842 0.348078} H3 2068 -1 8 {} O 0.0 {0.28032 0.419258 0.506553} O4 2069 -1 1 {} H 0.0 {0.284986 0.413645 0.51221} H4 2070 -1 14 {} Si 0.0 {0.431492 0.363715 0.582543} Si1 2071 -1 8 {} O 0.0 {0.430926 0.37785 0.589435} O1 2072 -1 1 {} H 0.0 {0.494638 0.664414 0.392813} H1 2073 -1 8 {} O 0.0 {0.417719 0.357411 0.579831} O2 2074 -1 1 {} H 0.0 {0.410224 0.361553 0.584545} H2 2075 -1 8 {} O 0.0 {0.438345 0.367296 0.568836} O3 2076 -1 1 {} H 0.0 {0.43597 0.377536 0.566286} H3 2077 -1 8 {} O 0.0 {0.441683 0.355523 0.591144} O4 2078 -1 1 {} H 0.0 {0.408601 0.350204 0.565405} H4 2079 -1 14 {} Si 0.0 {0.406246 0.423583 0.500295} Si1 2080 -1 8 {} O 0.0 {0.413823 0.437749 0.499266} O1 2081 -1 1 {} H 0.0 {0.414748 0.441477 0.508177} H1 2082 -1 8 {} O 0.0 {0.41616 0.411882 0.496067} O2 2083 -1 1 {} H 0.0 {0.411752 0.404216 0.490506} H2 2084 -1 8 {} O 0.0 {0.402091 0.417707 0.513532} O3 2085 -1 1 {} H 0.0 {0.391253 0.414478 0.513939} H3 2086 -1 8 {} O 0.0 {0.394989 0.425848 0.489636} O4 2087 -1 1 {} H 0.0 {0.386215 0.421057 0.491515} H4 2088 -1 14 {} Si 0.0 {0.316522 0.571753 0.41463} Si1 2089 -1 8 {} O 0.0 {0.309042 0.57217 0.4279} O1 2090 -1 1 {} H 0.0 {0.392114 0.564424 0.513556} H1 2091 -1 8 {} O 0.0 {0.428069 0.644974 0.50507} O2 2092 -1 1 {} H 0.0 {0.462956 0.660935 0.477864} H2 2093 -1 8 {} O 0.0 {0.310886 0.581006 0.403136} O3 2094 -1 1 {} H 0.0 {0.310273 0.57567 0.395207} H3 2095 -1 8 {} O 0.0 {0.376037 0.382414 0.344905} O4 2096 -1 1 {} H 0.0 {0.309736 0.535942 0.404403} H4 2097 -1 14 {} Si 0.0 {0.316437 0.475955 0.603814} Si1 2098 -1 8 {} O 0.0 {0.655213 0.487541 0.551843} O1 2099 -1 1 {} H 0.0 {0.645633 0.485746 0.549725} H1 2100 -1 8 {} O 0.0 {0.317889 0.461382 0.609359} O2 2101 -1 1 {} H 0.0 {0.365582 0.431842 0.620337} H2 2102 -1 8 {} O 0.0 {0.308176 0.476924 0.590951} O3 2103 -1 1 {} H 0.0 {0.305318 0.486416 0.589501} H3 2104 -1 8 {} O 0.0 {0.310961 0.48704 0.613674} O4 2105 -1 1 {} H 0.0 {0.453967 0.488891 0.565246} H4 2106 -1 14 {} Si 0.0 {0.635688 0.583585 0.541481} Si1 2107 -1 8 {} O 0.0 {0.419356 0.445392 0.306336} O1 2108 -1 1 {} H 0.0 {0.516237 0.347177 0.367381} H1 2109 -1 8 {} O 0.0 {0.645972 0.595274 0.540621} O2 2110 -1 1 {} H 0.0 {0.5809 0.545418 0.600228} H2 2111 -1 8 {} O 0.0 {0.629415 0.585504 0.526992} O3 2112 -1 1 {} H 0.0 {0.332997 0.631297 0.471232} H3 2113 -1 8 {} O 0.0 {0.624549 0.586886 0.55192} O4 2114 -1 1 {} H 0.0 {0.577544 0.600368 0.533871} H4 2115 -1 14 {} Si 0.0 {0.454236 0.553994 0.559624} Si1 2116 -1 8 {} O 0.0 {0.460965 0.545362 0.570889} O1 2117 -1 1 {} H 0.0 {0.458415 0.548588 0.580336} H1 2118 -1 8 {} O 0.0 {0.446588 0.543168 0.551545} O2 2119 -1 1 {} H 0.0 {0.445879 0.534235 0.556019} H2 2120 -1 8 {} O 0.0 {0.442583 0.564327 0.563431} O3 2121 -1 1 {} H 0.0 {0.361377 0.528787 0.55981} H3 2122 -1 8 {} O 0.0 {0.465642 0.559134 0.550622} O4 2123 -1 1 {} H 0.0 {0.475071 0.55619 0.552635} H4 2124 -1 14 {} Si 0.0 {0.467922 0.620827 0.456564} Si1 2125 -1 8 {} O 0.0 {0.465425 0.623241 0.441479} O1 2126 -1 1 {} H 0.0 {0.458651 0.618642 0.435988} H1 2127 -1 8 {} O 0.0 {0.474237 0.633829 0.4629} O2 2128 -1 1 {} H 0.0 {0.47885 0.639172 0.456115} H2 2129 -1 8 {} O 0.0 {0.455001 0.615838 0.463988} O3 2130 -1 1 {} H 0.0 {0.446685 0.622114 0.462104} H3 2131 -1 8 {} O 0.0 {0.478364 0.608652 0.458842} O4 2132 -1 1 {} H 0.0 {0.484499 0.608173 0.451011} H4 2133 -1 14 {} Si 0.0 {0.384173 0.556027 0.355628} Si1 2134 -1 8 {} O 0.0 {0.371538 0.56359 0.351823} O1 2135 -1 1 {} H 0.0 {0.372201 0.573343 0.353884} H1 2136 -1 8 {} O 0.0 {0.390037 0.548382 0.342645} O2 2137 -1 1 {} H 0.0 {0.394467 0.539752 0.344315} H2 2138 -1 8 {} O 0.0 {0.395128 0.565006 0.362749} O3 2139 -1 1 {} H 0.0 {0.390834 0.573507 0.364743} H3 2140 -1 8 {} O 0.0 {0.379948 0.545775 0.366276} O4 2141 -1 1 {} H 0.0 {0.352165 0.524067 0.329083} H4 2142 -1 14 {} Si 0.0 {0.360119 0.635909 0.395868} Si1 2143 -1 8 {} O 0.0 {0.361086 0.647507 0.406214} O1 2144 -1 1 {} H 0.0 {0.354862 0.647159 0.413162} H1 2145 -1 8 {} O 0.0 {0.596209 0.35415 0.464533} O2 2146 -1 1 {} H 0.0 {0.596716 0.358055 0.473285} H2 2147 -1 8 {} O 0.0 {0.363398 0.64344 0.382388} O3 2148 -1 1 {} H 0.0 {0.369682 0.650851 0.382479} H3 2149 -1 8 {} O 0.0 {0.559997 0.530259 0.326471} O4 2150 -1 1 {} H 0.0 {0.604464 0.489173 0.359353} H4 2151 -1 14 {} Si 0.0 {0.420189 0.502279 0.661944} Si1 2152 -1 8 {} O 0.0 {0.417051 0.510028 0.675018} O1 2153 -1 1 {} H 0.0 {0.419001 0.519759 0.67394} H1 2154 -1 8 {} O 0.0 {0.406224 0.498677 0.656353} O2 2155 -1 1 {} H 0.0 {0.448809 0.574358 0.66803} H2 2156 -1 8 {} O 0.0 {0.428657 0.511967 0.653387} O3 2157 -1 1 {} H 0.0 {0.422177 0.516972 0.64746} H3 2158 -1 8 {} O 0.0 {0.428679 0.489095 0.661273} O4 2159 -1 1 {} H 0.0 {0.482352 0.593273 0.636191} H4 2160 -1 14 {} Si 0.0 {0.288265 0.418075 0.404403} Si1 2161 -1 8 {} O 0.0 {0.27716 0.408028 0.40929} O1 2162 -1 1 {} H 0.0 {0.312005 0.400041 0.468263} H1 2163 -1 8 {} O 0.0 {0.282126 0.42756 0.393789} O2 2164 -1 1 {} H 0.0 {0.520494 0.431576 0.534191} H2 2165 -1 8 {} O 0.0 {0.300076 0.4114 0.397279} O3 2166 -1 1 {} H 0.0 {0.362439 0.415161 0.402332} H3 2167 -1 8 {} O 0.0 {0.387273 0.60091 0.421901} O4 2168 -1 1 {} H 0.0 {0.396465 0.599397 0.418285} H4 2169 -1 14 {} Si 0.0 {0.510036 0.660712 0.505519} Si1 2170 -1 8 {} O 0.0 {0.521709 0.65512 0.496943} O1 2171 -1 1 {} H 0.0 {0.519319 0.65275 0.487448} H1 2172 -1 8 {} O 0.0 {0.31913 0.419004 0.576836} O2 2173 -1 1 {} H 0.0 {0.417512 0.615583 0.557539} H2 2174 -1 8 {} O 0.0 {0.496774 0.662129 0.497542} O3 2175 -1 1 {} H 0.0 {0.568908 0.696836 0.50342} H3 2176 -1 8 {} O 0.0 {0.506805 0.652582 0.519863} O4 2177 -1 1 {} H 0.0 {0.366323 0.38032 0.343604} H4 2178 -1 14 {} Si 0.0 {0.486829 0.682375 0.466313} Si1 2179 -1 8 {} O 0.0 {0.49583 0.684139 0.478917} O1 2180 -1 1 {} H 0.0 {0.49563 0.676903 0.485638} H1 2181 -1 8 {} O 0.0 {0.48322 0.695727 0.458865} O2 2182 -1 1 {} H 0.0 {0.474433 0.694572 0.452222} H2 2183 -1 8 {} O 0.0 {0.49367 0.673325 0.45568} O3 2184 -1 1 {} H 0.0 {0.50405 0.672576 0.457274} H3 2185 -1 8 {} O 0.0 {0.474137 0.675138 0.471084} O4 2186 -1 1 {} H 0.0 {0.336748 0.526978 0.509273} H4 2187 -1 14 {} Si 0.0 {0.580543 0.411856 0.464637} Si1 2188 -1 8 {} O 0.0 {0.577704 0.401969 0.476735} O1 2189 -1 1 {} H 0.0 {0.557475 0.586757 0.609861} H1 2190 -1 8 {} O 0.0 {0.592586 0.420371 0.467681} O2 2191 -1 1 {} H 0.0 {0.598105 0.427315 0.462918} H2 2192 -1 8 {} O 0.0 {0.58442 0.404025 0.451772} O3 2193 -1 1 {} H 0.0 {0.57519 0.447093 0.46331} H3 2194 -1 8 {} O 0.0 {0.567253 0.418853 0.46266} O4 2195 -1 1 {} H 0.0 {0.567516 0.428495 0.465595} H4 2196 -1 14 {} Si 0.0 {0.345041 0.618855 0.379585} Si1 2197 -1 8 {} O 0.0 {0.370734 0.624738 0.397698} O1 2198 -1 1 {} H 0.0 {0.378438 0.628841 0.402819} H1 2199 -1 8 {} O 0.0 {0.322264 0.61317 0.372943} O2 2200 -1 1 {} H 0.0 {0.325231 0.621589 0.368701} H2 2201 -1 8 {} O 0.0 {0.340927 0.632277 0.370369} O3 2202 -1 1 {} H 0.0 {0.348721 0.638667 0.370452} H3 2203 -1 8 {} O 0.0 {0.342011 0.624424 0.394065} O4 2204 -1 1 {} H 0.0 {0.40213 0.549047 0.307952} H4 2205 -1 14 {} Si 0.0 {0.536079 0.406246 0.442316} Si1 2206 -1 8 {} O 0.0 {0.541233 0.392597 0.448955} O1 2207 -1 1 {} H 0.0 {0.553539 0.414629 0.524932} H1 2208 -1 8 {} O 0.0 {0.526888 0.403347 0.430048} O2 2209 -1 1 {} H 0.0 {0.481982 0.416152 0.49161} H2 2210 -1 8 {} O 0.0 {0.525709 0.412709 0.452329} O3 2211 -1 1 {} H 0.0 {0.525781 0.422831 0.452758} H3 2212 -1 8 {} O 0.0 {0.548062 0.416426 0.441246} O4 2213 -1 1 {} H 0.0 {0.504427 0.288247 0.449415} H4 2214 -1 14 {} Si 0.0 {0.311751 0.489474 0.416648} Si1 2215 -1 8 {} O 0.0 {0.306589 0.480583 0.427887} O1 2216 -1 1 {} H 0.0 {0.389902 0.502213 0.491543} H1 2217 -1 8 {} O 0.0 {0.323532 0.498133 0.42066} O2 2218 -1 1 {} H 0.0 {0.331229 0.492296 0.423431} H2 2219 -1 8 {} O 0.0 {0.316446 0.480537 0.404762} O3 2220 -1 1 {} H 0.0 {0.298507 0.418895 0.354234} H3 2221 -1 8 {} O 0.0 {0.29919 0.498811 0.41129} O4 2222 -1 1 {} H 0.0 {0.319419 0.456126 0.601511} H4 2223 -1 14 {} Si 0.0 {0.377626 0.458837 0.4737} Si1 2224 -1 8 {} O 0.0 {0.390545 0.462748 0.481892} O1 2225 -1 1 {} H 0.0 {0.429109 0.416178 0.459248} H1 2226 -1 8 {} O 0.0 {0.381875 0.444218 0.472332} O2 2227 -1 1 {} H 0.0 {0.385347 0.436939 0.477933} H2 2228 -1 8 {} O 0.0 {0.366527 0.458794 0.484735} O3 2229 -1 1 {} H 0.0 {0.369636 0.454907 0.493073} H3 2230 -1 8 {} O 0.0 {0.374735 0.467768 0.461566} O4 2231 -1 1 {} H 0.0 {0.37823 0.476183 0.460314} H4 2232 -1 14 {} Si 0.0 {0.553801 0.596992 0.426237} Si1 2233 -1 8 {} O 0.0 {0.559786 0.595323 0.440951} O1 2234 -1 1 {} H 0.0 {0.561262 0.58589 0.443006} H1 2235 -1 8 {} O 0.0 {0.565158 0.605781 0.421019} O2 2236 -1 1 {} H 0.0 {0.574949 0.601496 0.421224} H2 2237 -1 8 {} O 0.0 {0.5518 0.582411 0.422046} O3 2238 -1 1 {} H 0.0 {0.552924 0.581984 0.412391} H3 2239 -1 8 {} O 0.0 {0.537337 0.608611 0.4306} O4 2240 -1 1 {} H 0.0 {0.528693 0.602888 0.430612} H4 2241 -1 14 {} Si 0.0 {0.512591 0.533189 0.504771} Si1 2242 -1 8 {} O 0.0 {0.525336 0.541261 0.502211} O1 2243 -1 1 {} H 0.0 {0.532038 0.537469 0.496032} H1 2244 -1 8 {} O 0.0 {0.511828 0.520815 0.49465} O2 2245 -1 1 {} H 0.0 {0.51002 0.523729 0.485255} H2 2246 -1 8 {} O 0.0 {0.513551 0.523788 0.517607} O3 2247 -1 1 {} H 0.0 {0.522815 0.521503 0.520687} H3 2248 -1 8 {} O 0.0 {0.499441 0.540677 0.50253} O4 2249 -1 1 {} H 0.0 {0.49942 0.547349 0.495261} H4 2250 -1 14 {} Si 0.0 {0.462646 0.52079 0.338169} Si1 2251 -1 8 {} O 0.0 {0.455394 0.51892 0.351587} O1 2252 -1 1 {} H 0.0 {0.446286 0.522493 0.351983} H1 2253 -1 8 {} O 0.0 {0.465359 0.507003 0.331009} O2 2254 -1 1 {} H 0.0 {0.462059 0.504534 0.321363} H2 2255 -1 8 {} O 0.0 {0.453089 0.527391 0.327787} O3 2256 -1 1 {} H 0.0 {0.55604 0.478853 0.328697} H3 2257 -1 8 {} O 0.0 {0.474614 0.531213 0.340189} O4 2258 -1 1 {} H 0.0 {0.481871 0.528852 0.347022} H4 2259 -1 14 {} Si 0.0 {0.525094 0.291503 0.474987} Si1 2260 -1 8 {} O 0.0 {0.520609 0.522106 0.289369} O1 2261 -1 1 {} H 0.0 {0.554411 0.687474 0.456988} H1 2262 -1 8 {} O 0.0 {0.51412 0.282468 0.466963} O2 2263 -1 1 {} H 0.0 {0.50532 0.283216 0.471456} H2 2264 -1 8 {} O 0.0 {0.530163 0.281042 0.485687} O3 2265 -1 1 {} H 0.0 {0.53823 0.276531 0.48282} H3 2266 -1 8 {} O 0.0 {0.537324 0.295327 0.466121} O4 2267 -1 1 {} H 0.0 {0.536723 0.303557 0.459904} H4 2268 -1 14 {} Si 0.0 {0.44327 0.392989 0.407864} Si1 2269 -1 8 {} O 0.0 {0.429167 0.388611 0.402258} O1 2270 -1 1 {} H 0.0 {0.483358 0.396968 0.400391} H1 2271 -1 8 {} O 0.0 {0.454071 0.38195 0.405841} O2 2272 -1 1 {} H 0.0 {0.480983 0.421446 0.371893} H2 2273 -1 8 {} O 0.0 {0.446656 0.404469 0.398441} O3 2274 -1 1 {} H 0.0 {0.443748 0.413712 0.399702} H3 2275 -1 8 {} O 0.0 {0.443726 0.399155 0.421996} O4 2276 -1 1 {} H 0.0 {0.441005 0.408993 0.422597} H4 2277 -1 14 {} Si 0.0 {0.39886 0.353538 0.54577} Si1 2278 -1 8 {} O 0.0 {0.385062 0.347072 0.543186} O1 2279 -1 1 {} H 0.0 {0.385562 0.337954 0.540142} H1 2280 -1 8 {} O 0.0 {0.405697 0.345303 0.557098} O2 2281 -1 1 {} H 0.0 {0.359967 0.372349 0.543106} H2 2282 -1 8 {} O 0.0 {0.40731 0.353049 0.531873} O3 2283 -1 1 {} H 0.0 {0.402673 0.358133 0.525267} H3 2284 -1 8 {} O 0.0 {0.39733 0.367851 0.550235} O4 2285 -1 1 {} H 0.0 {0.399402 0.377765 0.550459} H4 2286 -1 14 {} Si 0.0 {0.380116 0.447002 0.566705} Si1 2287 -1 8 {} O 0.0 {0.388825 0.435253 0.571699} O1 2288 -1 1 {} H 0.0 {0.394728 0.432005 0.563695} H1 2289 -1 8 {} O 0.0 {0.368276 0.440476 0.558043} O2 2290 -1 1 {} H 0.0 {0.372285 0.435124 0.548997} H2 2291 -1 8 {} O 0.0 {0.372552 0.456404 0.577597} O3 2292 -1 1 {} H 0.0 {0.366192 0.491078 0.545746} H3 2293 -1 8 {} O 0.0 {0.388907 0.45644 0.558196} O4 2294 -1 1 {} H 0.0 {0.38637 0.456181 0.548824} H4 2295 -1 14 {} Si 0.0 {0.50464 0.395357 0.518643} Si1 2296 -1 8 {} O 0.0 {0.513946 0.382937 0.51613} O1 2297 -1 1 {} H 0.0 {0.520201 0.383642 0.5085} H1 2298 -1 8 {} O 0.0 {0.492127 0.39565 0.509974} O2 2299 -1 1 {} H 0.0 {0.514466 0.366272 0.46341} H2 2300 -1 8 {} O 0.0 {0.499175 0.397031 0.533744} O3 2301 -1 1 {} H 0.0 {0.516734 0.356718 0.542604} H3 2302 -1 8 {} O 0.0 {0.514971 0.407705 0.51663} O4 2303 -1 1 {} H 0.0 {0.516274 0.412245 0.52524} H4 2304 -1 14 {} Si 0.0 {0.482154 0.402267 0.315206} Si1 2305 -1 8 {} O 0.0 {0.467218 0.398106 0.311254} O1 2306 -1 1 {} H 0.0 {0.4976 0.330349 0.393444} H1 2307 -1 8 {} O 0.0 {0.481066 0.407434 0.330197} O2 2308 -1 1 {} H 0.0 {0.484079 0.381716 0.315375} H2 2309 -1 8 {} O 0.0 {0.327004 0.371126 0.542317} O3 2310 -1 1 {} H 0.0 {0.335267 0.374038 0.546056} H3 2311 -1 8 {} O 0.0 {0.490157 0.388906 0.316469} O4 2312 -1 1 {} H 0.0 {0.645384 0.452524 0.425034} H4 2313 -1 14 {} Si 0.0 {0.361007 0.418742 0.354973} Si1 2314 -1 8 {} O 0.0 {0.352232 0.407846 0.361822} O1 2315 -1 1 {} H 0.0 {0.506047 0.336548 0.369976} H1 2316 -1 8 {} O 0.0 {0.370663 0.410847 0.346031} O2 2317 -1 1 {} H 0.0 {0.327462 0.383601 0.373085} H2 2318 -1 8 {} O 0.0 {0.350309 0.428452 0.348423} O3 2319 -1 1 {} H 0.0 {0.560381 0.429002 0.298508} H3 2320 -1 8 {} O 0.0 {0.370377 0.426757 0.364995} O4 2321 -1 1 {} H 0.0 {0.365461 0.428642 0.373314} H4 2322 -1 14 {} Si 0.0 {0.464116 0.475753 0.29165} Si1 2323 -1 8 {} O 0.0 {0.459539 0.474679 0.306339} O1 2324 -1 1 {} H 0.0 {0.573877 0.42557 0.349036} H1 2325 -1 8 {} O 0.0 {0.453102 0.48314 0.283227} O2 2326 -1 1 {} H 0.0 {0.445607 0.476405 0.279314} H2 2327 -1 8 {} O 0.0 {0.47724 0.485493 0.2922} O3 2328 -1 1 {} H 0.0 {0.475879 0.493674 0.287192} H3 2329 -1 8 {} O 0.0 {0.464996 0.460789 0.286727} O4 2330 -1 1 {} H 0.0 {0.474038 0.45709 0.286175} H4 2331 -1 14 {} Si 0.0 {0.349331 0.339144 0.461508} Si1 2332 -1 8 {} O 0.0 {0.361094 0.341663 0.451864} O1 2333 -1 1 {} H 0.0 {0.316384 0.341925 0.456695} H1 2334 -1 8 {} O 0.0 {0.335305 0.346901 0.45817} O2 2335 -1 1 {} H 0.0 {0.343592 0.418043 0.421746} H2 2336 -1 8 {} O 0.0 {0.344328 0.32498 0.46181} O3 2337 -1 1 {} H 0.0 {0.349323 0.379484 0.433402} H3 2338 -1 8 {} O 0.0 {0.351814 0.33984 0.47692} O4 2339 -1 1 {} H 0.0 {0.361786 0.33876 0.47865} H4 2340 -1 14 {} Si 0.0 {0.497074 0.447144 0.296211} Si1 2341 -1 8 {} O 0.0 {0.499371 0.432336 0.295556} O1 2342 -1 1 {} H 0.0 {0.589104 0.519849 0.345183} H1 2343 -1 8 {} O 0.0 {0.433737 0.433345 0.271888} O2 2344 -1 1 {} H 0.0 {0.373641 0.333955 0.410437} H2 2345 -1 8 {} O 0.0 {0.509938 0.454769 0.29939} O3 2346 -1 1 {} H 0.0 {0.514508 0.449931 0.306527} H3 2347 -1 8 {} O 0.0 {0.437329 0.358814 0.369049} O4 2348 -1 1 {} H 0.0 {0.438064 0.367623 0.373577} H4 2349 -1 14 {} Si 0.0 {0.285125 0.509559 0.450787} Si1 2350 -1 8 {} O 0.0 {0.289137 0.499274 0.461957} O1 2351 -1 1 {} H 0.0 {0.297538 0.502453 0.465465} H1 2352 -1 8 {} O 0.0 {0.278953 0.501546 0.438738} O2 2353 -1 1 {} H 0.0 {0.352596 0.533385 0.421853} H2 2354 -1 8 {} O 0.0 {0.275545 0.520007 0.457721} O3 2355 -1 1 {} H 0.0 {0.345744 0.808664 0.813249} H3 2356 -1 8 {} O 0.0 {0.640689 0.457153 0.402841} O4 2357 -1 1 {} H 0.0 {0.428055 0.568313 0.575898} H4 2358 -1 14 {} Si 0.0 {0.327227 0.546902 0.400758} Si1 2359 -1 8 {} O 0.0 {0.318158 0.534217 0.399024} O1 2360 -1 1 {} H 0.0 {0.301483 0.481688 0.464809} H1 2361 -1 8 {} O 0.0 {0.341635 0.543025 0.406885} O2 2362 -1 1 {} H 0.0 {0.380306 0.498853 0.401275} H2 2363 -1 8 {} O 0.0 {0.447571 0.494575 0.622094} O3 2364 -1 1 {} H 0.0 {0.442815 0.486293 0.621165} H3 2365 -1 8 {} O 0.0 {0.318374 0.55692 0.409271} O4 2366 -1 1 {} H 0.0 {0.329871 0.367335 0.534166} H4 2367 -1 14 {} Si 0.0 {0.609016 0.633536 0.497259} Si1 2368 -1 8 {} O 0.0 {0.610395 0.621024 0.489125} O1 2369 -1 1 {} H 0.0 {0.624493 0.617631 0.488423} H1 2370 -1 8 {} O 0.0 {0.608055 0.63223 0.512608} O2 2371 -1 1 {} H 0.0 {0.608719 0.622769 0.515391} H2 2372 -1 8 {} O 0.0 {0.620289 0.644365 0.494195} O3 2373 -1 1 {} H 0.0 {0.617919 0.653058 0.49079} H3 2374 -1 8 {} O 0.0 {0.595886 0.640878 0.491972} O4 2375 -1 1 {} H 0.0 {0.592789 0.637136 0.483603} H4 2376 -1 14 {} Si 0.0 {0.356462 0.412669 0.487524} Si1 2377 -1 8 {} O 0.0 {0.352493 0.398283 0.481583} O1 2378 -1 1 {} H 0.0 {0.298752 0.456987 0.49276} H1 2379 -1 8 {} O 0.0 {0.346927 0.415978 0.49984} O2 2380 -1 1 {} H 0.0 {0.352272 0.421478 0.50746} H2 2381 -1 8 {} O 0.0 {0.37124 0.414208 0.491425} O3 2382 -1 1 {} H 0.0 {0.372582 0.411947 0.50269} H3 2383 -1 8 {} O 0.0 {0.350779 0.421527 0.477144} O4 2384 -1 1 {} H 0.0 {0.3459 0.419942 0.468119} H4 2385 -1 14 {} Si 0.0 {0.493227 0.412711 0.620529} Si1 2386 -1 8 {} O 0.0 {0.492559 0.42512 0.629381} O1 2387 -1 1 {} H 0.0 {0.530589 0.482305 0.626231} H1 2388 -1 8 {} O 0.0 {0.4802 0.404765 0.621509} O2 2389 -1 1 {} H 0.0 {0.48155 0.39628 0.615751} H2 2390 -1 8 {} O 0.0 {0.492777 0.419296 0.606869} O3 2391 -1 1 {} H 0.0 {0.55628 0.616905 0.360552} H3 2392 -1 8 {} O 0.0 {0.505545 0.403935 0.623303} O4 2393 -1 1 {} H 0.0 {0.562585 0.629439 0.364841} H4 2394 -1 14 {} Si 0.0 {0.49433 0.53197 0.564278} Si1 2395 -1 8 {} O 0.0 {0.490216 0.518264 0.557479} O1 2396 -1 1 {} H 0.0 {0.487208 0.51908 0.547897} H1 2397 -1 8 {} O 0.0 {0.509236 0.532174 0.568603} O2 2398 -1 1 {} H 0.0 {0.512785 0.541124 0.569748} H2 2399 -1 8 {} O 0.0 {0.491357 0.543924 0.554952} O3 2400 -1 1 {} H 0.0 {0.499836 0.547925 0.550581} H3 2401 -1 8 {} O 0.0 {0.485942 0.533972 0.577905} O4 2402 -1 1 {} H 0.0 {0.477086 0.538076 0.577366} H4 2403 -1 14 {} Si 0.0 {0.46485 0.523483 0.39989} Si1 2404 -1 8 {} O 0.0 {0.458572 0.51105 0.392391} O1 2405 -1 1 {} H 0.0 {0.452947 0.506328 0.39929} H1 2406 -1 8 {} O 0.0 {0.462345 0.538614 0.395061} O2 2407 -1 1 {} H 0.0 {0.45346 0.54051 0.397556} H2 2408 -1 8 {} O 0.0 {0.461094 0.522193 0.415386} O3 2409 -1 1 {} H 0.0 {0.464213 0.530285 0.419969} H3 2410 -1 8 {} O 0.0 {0.479796 0.518802 0.399077} O4 2411 -1 1 {} H 0.0 {0.483333 0.51502 0.407329} H4 2412 -1 14 {} Si 0.0 {0.58237 0.639826 0.389665} Si1 2413 -1 8 {} O 0.0 {0.568564 0.635583 0.385126} O1 2414 -1 1 {} H 0.0 {0.563563 0.631902 0.392802} H1 2415 -1 8 {} O 0.0 {0.585311 0.631249 0.402839} O2 2416 -1 1 {} H 0.0 {0.584645 0.637685 0.410277} H2 2417 -1 8 {} O 0.0 {0.592366 0.633364 0.380009} O3 2418 -1 1 {} H 0.0 {0.587142 0.626992 0.374793} H3 2419 -1 8 {} O 0.0 {0.582405 0.65484 0.392898} O4 2420 -1 1 {} H 0.0 {0.588817 0.660151 0.388201} H4 2421 -1 14 {} Si 0.0 {0.402689 0.372822 0.482051} Si1 2422 -1 8 {} O 0.0 {0.412288 0.363659 0.473053} O1 2423 -1 1 {} H 0.0 {0.400275 0.318255 0.482362} H1 2424 -1 8 {} O 0.0 {0.406109 0.367164 0.495834} O2 2425 -1 1 {} H 0.0 {0.409944 0.358031 0.496381} H2 2426 -1 8 {} O 0.0 {0.408248 0.387862 0.482042} O3 2427 -1 1 {} H 0.0 {0.417742 0.387769 0.479592} H3 2428 -1 8 {} O 0.0 {0.387511 0.371728 0.479902} O4 2429 -1 1 {} H 0.0 {0.381911 0.369295 0.487312} H4 2430 -1 14 {} Si 0.0 {0.514643 0.584014 0.387507} Si1 2431 -1 8 {} O 0.0 {0.503174 0.594755 0.390522} O1 2432 -1 1 {} H 0.0 {0.501462 0.595295 0.400045} H1 2433 -1 8 {} O 0.0 {0.51067 0.574664 0.375293} O2 2434 -1 1 {} H 0.0 {0.500732 0.573715 0.374829} H2 2435 -1 8 {} O 0.0 {0.528642 0.590716 0.384143} O3 2436 -1 1 {} H 0.0 {0.618158 0.610941 0.386759} H3 2437 -1 8 {} O 0.0 {0.517568 0.573911 0.398609} O4 2438 -1 1 {} H 0.0 {0.518906 0.564836 0.395527} H4 2439 -1 14 {} Si 0.0 {0.567338 0.604054 0.474892} Si1 2440 -1 8 {} O 0.0 {0.582927 0.602313 0.473114} O1 2441 -1 1 {} H 0.0 {0.601115 0.588441 0.576473} H1 2442 -1 8 {} O 0.0 {0.559282 0.611611 0.463942} O2 2443 -1 1 {} H 0.0 {0.609308 0.571377 0.505177} H2 2444 -1 8 {} O 0.0 {0.560531 0.590048 0.474526} O3 2445 -1 1 {} H 0.0 {0.636522 0.63805 0.486552} H3 2446 -1 8 {} O 0.0 {0.56594 0.609218 0.490027} O4 2447 -1 1 {} H 0.0 {0.56047 0.617285 0.490652} H4 2448 -1 14 {} Si 0.0 {0.483028 0.428873 0.424106} Si1 2449 -1 8 {} O 0.0 {0.48572 0.415881 0.432256} O1 2450 -1 1 {} H 0.0 {0.485366 0.417165 0.442127} H1 2451 -1 8 {} O 0.0 {0.468914 0.434319 0.427447} O2 2452 -1 1 {} H 0.0 {0.463983 0.438663 0.420854} H2 2453 -1 8 {} O 0.0 {0.492551 0.440507 0.429548} O3 2454 -1 1 {} H 0.0 {0.488201 0.446693 0.43584} H3 2455 -1 8 {} O 0.0 {0.485975 0.426356 0.409417} O4 2456 -1 1 {} H 0.0 {0.484398 0.417584 0.404372} H4 2457 -1 14 {} Si 0.0 {0.47143 0.442813 0.50793} Si1 2458 -1 8 {} O 0.0 {0.464991 0.449465 0.495197} O1 2459 -1 1 {} H 0.0 {0.455025 0.451279 0.495271} H1 2460 -1 8 {} O 0.0 {0.472416 0.427468 0.503954} O2 2461 -1 1 {} H 0.0 {0.528288 0.407769 0.503199} H2 2462 -1 8 {} O 0.0 {0.483592 0.449398 0.514609} O3 2463 -1 1 {} H 0.0 {0.484197 0.459592 0.512976} H3 2464 -1 8 {} O 0.0 {0.461276 0.442765 0.519945} O4 2465 -1 1 {} H 0.0 {0.46477 0.438451 0.527567} H4 2466 -1 14 {} Si 0.0 {0.53819 0.436025 0.578949} Si1 2467 -1 8 {} O 0.0 {0.53734 0.451993 0.57883} O1 2468 -1 1 {} H 0.0 {0.562749 0.687618 0.522478} H1 2469 -1 8 {} O 0.0 {0.544217 0.4323 0.565852} O2 2470 -1 1 {} H 0.0 {0.544494 0.423305 0.562769} H2 2471 -1 8 {} O 0.0 {0.547946 0.432831 0.591837} O3 2472 -1 1 {} H 0.0 {0.574609 0.455243 0.634472} H3 2473 -1 8 {} O 0.0 {0.52404 0.42971 0.580744} O4 2474 -1 1 {} H 0.0 {0.516789 0.43446 0.57559} H4 2475 -1 14 {} Si 0.0 {0.492645 0.489073 0.421106} Si1 2476 -1 8 {} O 0.0 {0.49016 0.504704 0.420589} O1 2477 -1 1 {} H 0.0 {0.493178 0.509155 0.428638} H1 2478 -1 8 {} O 0.0 {0.506049 0.486066 0.413689} O2 2479 -1 1 {} H 0.0 {0.508174 0.476585 0.412873} H2 2480 -1 8 {} O 0.0 {0.491973 0.484713 0.436446} O3 2481 -1 1 {} H 0.0 {0.493878 0.49286 0.442385} H3 2482 -1 8 {} O 0.0 {0.480862 0.480533 0.412838} O4 2483 -1 1 {} H 0.0 {0.483676 0.479667 0.403049} H4 2484 -1 14 {} Si 0.0 {0.525818 0.331279 0.441049} Si1 2485 -1 8 {} O 0.0 {0.515991 0.331555 0.45298} O1 2486 -1 1 {} H 0.0 {0.510996 0.339855 0.45408} H1 2487 -1 8 {} O 0.0 {0.532195 0.345073 0.437742} O2 2488 -1 1 {} H 0.0 {0.645239 0.515953 0.562154} H2 2489 -1 8 {} O 0.0 {0.516829 0.328635 0.428535} O3 2490 -1 1 {} H 0.0 {0.566268 0.315068 0.472627} H3 2491 -1 8 {} O 0.0 {0.654403 0.514211 0.558737} O4 2492 -1 1 {} H 0.0 {0.653365 0.516648 0.54776} H4 2493 -1 14 {} Si 0.0 {0.580196 0.441087 0.554654} Si1 2494 -1 8 {} O 0.0 {0.577618 0.448263 0.567818} O1 2495 -1 1 {} H 0.0 {0.58177 0.442771 0.576748} H1 2496 -1 8 {} O 0.0 {0.568026 0.433321 0.549082} O2 2497 -1 1 {} H 0.0 {0.685045 0.54861 0.502368} H2 2498 -1 8 {} O 0.0 {0.585472 0.450768 0.5438} O3 2499 -1 1 {} H 0.0 {0.588123 0.446804 0.535201} H3 2500 -1 8 {} O 0.0 {0.59307 0.431877 0.557942} O4 2501 -1 1 {} H 0.0 {0.346965 0.800101 0.801306} H4 2502 -1 14 {} Si 0.0 {0.581761 0.562688 0.455275} Si1 2503 -1 8 {} O 0.0 {0.588793 0.560835 0.46946} O1 2504 -1 1 {} H 0.0 {0.596283 0.566565 0.469539} H1 2505 -1 8 {} O 0.0 {0.589822 0.570641 0.445086} O2 2506 -1 1 {} H 0.0 {0.585012 0.571076 0.436513} H2 2507 -1 8 {} O 0.0 {0.579145 0.547768 0.450811} O3 2508 -1 1 {} H 0.0 {0.570921 0.544964 0.454701} H3 2509 -1 8 {} O 0.0 {0.568142 0.570409 0.456171} O4 2510 -1 1 {} H 0.0 {0.552014 0.650316 0.442426} H4 2511 -1 14 {} Si 0.0 {0.531278 0.450028 0.425758} Si1 2512 -1 8 {} O 0.0 {0.526003 0.437453 0.436399} O1 2513 -1 1 {} H 0.0 {0.520735 0.395871 0.431331} H1 2514 -1 8 {} O 0.0 {0.545703 0.436677 0.421887} O2 2515 -1 1 {} H 0.0 {0.5452 0.430595 0.428573} H2 2516 -1 8 {} O 0.0 {0.516305 0.452827 0.421995} O3 2517 -1 1 {} H 0.0 {0.508911 0.448362 0.426647} H3 2518 -1 8 {} O 0.0 {0.53814 0.460516 0.436024} O4 2519 -1 1 {} H 0.0 {0.535563 0.469941 0.434166} H4 2520 -1 14 {} Si 0.0 {0.587582 0.548976 0.315694} Si1 2521 -1 8 {} O 0.0 {0.594688 0.537515 0.308667} O1 2522 -1 1 {} H 0.0 {0.662191 0.513408 0.461012} H1 2523 -1 8 {} O 0.0 {0.595566 0.562209 0.313697} O2 2524 -1 1 {} H 0.0 {0.336461 0.579436 0.476074} H2 2525 -1 8 {} O 0.0 {0.574462 0.553009 0.308036} O3 2526 -1 1 {} H 0.0 {0.566899 0.536786 0.327291} H3 2527 -1 8 {} O 0.0 {0.584173 0.547865 0.330939} O4 2528 -1 1 {} H 0.0 {0.591083 0.54075 0.336388} H4 2529 -1 14 {} Si 0.0 {0.640515 0.55519 0.551459} Si1 2530 -1 8 {} O 0.0 {0.626494 0.548453 0.549341} O1 2531 -1 1 {} H 0.0 {0.622262 0.552583 0.541101} H1 2532 -1 8 {} O 0.0 {0.651685 0.54689 0.544919} O2 2533 -1 1 {} H 0.0 {0.655485 0.552195 0.537548} H2 2534 -1 8 {} O 0.0 {0.639993 0.568343 0.542344} O3 2535 -1 1 {} H 0.0 {0.479998 0.573552 0.649673} H3 2536 -1 8 {} O 0.0 {0.643062 0.56038 0.565538} O4 2537 -1 1 {} H 0.0 {0.535419 0.542915 0.619195} H4 2538 -1 14 {} Si 0.0 {0.433846 0.429793 0.443105} Si1 2539 -1 8 {} O 0.0 {0.434065 0.424561 0.428512} O1 2540 -1 1 {} H 0.0 {0.42689 0.427849 0.422487} H1 2541 -1 8 {} O 0.0 {0.424212 0.420653 0.451891} O2 2542 -1 1 {} H 0.0 {0.600186 0.484773 0.313851} H2 2543 -1 8 {} O 0.0 {0.448955 0.429727 0.447895} O3 2544 -1 1 {} H 0.0 {0.431194 0.413581 0.48558} H3 2545 -1 8 {} O 0.0 {0.428496 0.444356 0.444028} O4 2546 -1 1 {} H 0.0 {0.431137 0.449212 0.452788} H4 2547 -1 14 {} Si 0.0 {0.419595 0.473782 0.362821} Si1 2548 -1 8 {} O 0.0 {0.463038 0.483817 0.346169} O1 2549 -1 1 {} H 0.0 {0.4647 0.491079 0.339008} H1 2550 -1 8 {} O 0.0 {0.427179 0.459928 0.366507} O2 2551 -1 1 {} H 0.0 {0.43246 0.461404 0.375073} H2 2552 -1 8 {} O 0.0 {0.425247 0.477942 0.348577} O3 2553 -1 1 {} H 0.0 {0.423336 0.487667 0.346584} H3 2554 -1 8 {} O 0.0 {0.424631 0.484117 0.373715} O4 2555 -1 1 {} H 0.0 {0.433239 0.486825 0.371877} H4 2556 -1 14 {} Si 0.0 {0.485352 0.360336 0.547955} Si1 2557 -1 8 {} O 0.0 {0.476209 0.358109 0.561192} O1 2558 -1 1 {} H 0.0 {0.457941 0.338871 0.510645} H1 2559 -1 8 {} O 0.0 {0.483653 0.352787 0.534597} O2 2560 -1 1 {} H 0.0 {0.49269 0.350495 0.530751} H2 2561 -1 8 {} O 0.0 {0.481642 0.374264 0.54109} O3 2562 -1 1 {} H 0.0 {0.278926 0.409612 0.440542} H3 2563 -1 8 {} O 0.0 {0.500603 0.361431 0.551828} O4 2564 -1 1 {} H 0.0 {0.502106 0.369504 0.557619} H4 2565 -1 14 {} Si 0.0 {0.482414 0.609024 0.571787} Si1 2566 -1 8 {} O 0.0 {0.433126 0.470302 0.270691} O1 2567 -1 1 {} H 0.0 {0.427569 0.464993 0.276753} H1 2568 -1 8 {} O 0.0 {0.47 0.602208 0.56412} O2 2569 -1 1 {} H 0.0 {0.473482 0.594115 0.558641} H2 2570 -1 8 {} O 0.0 {0.520945 0.671825 0.45388} O3 2571 -1 1 {} H 0.0 {0.523536 0.662151 0.453918} H3 2572 -1 8 {} O 0.0 {0.58512 0.465332 0.424032} O4 2573 -1 1 {} H 0.0 {0.409992 0.359908 0.355849} H4 2574 -1 14 {} Si 0.0 {0.469351 0.527569 0.520322} Si1 2575 -1 8 {} O 0.0 {0.480821 0.52072 0.529597} O1 2576 -1 1 {} H 0.0 {0.485648 0.513341 0.52537} H1 2577 -1 8 {} O 0.0 {0.455814 0.520367 0.520694} O2 2578 -1 1 {} H 0.0 {0.450331 0.523218 0.513066} H2 2579 -1 8 {} O 0.0 {0.464913 0.542668 0.523573} O3 2580 -1 1 {} H 0.0 {0.461564 0.542847 0.532998} H3 2581 -1 8 {} O 0.0 {0.474316 0.526551 0.50583} O4 2582 -1 1 {} H 0.0 {0.48408 0.529785 0.504508} H4 2583 -1 14 {} Si 0.0 {0.346274 0.59838 0.473278} Si1 2584 -1 8 {} O 0.0 {0.33867 0.587606 0.481281} O1 2585 -1 1 {} H 0.0 {0.347541 0.565911 0.527535} H1 2586 -1 8 {} O 0.0 {0.337112 0.635492 0.478893} O2 2587 -1 1 {} H 0.0 {0.427442 0.581979 0.443172} H2 2588 -1 8 {} O 0.0 {0.361457 0.59307 0.471707} O3 2589 -1 1 {} H 0.0 {0.364562 0.588648 0.479849} H3 2590 -1 8 {} O 0.0 {0.341207 0.598997 0.458445} O4 2591 -1 1 {} H 0.0 {0.349973 0.355687 0.378101} H4 2592 -1 14 {} Si 0.0 {0.325946 0.434905 0.536419} Si1 2593 -1 8 {} O 0.0 {0.33977 0.439821 0.532356} O1 2594 -1 1 {} H 0.0 {0.346945 0.433228 0.52811} H1 2595 -1 8 {} O 0.0 {0.326199 0.4219 0.545524} O2 2596 -1 1 {} H 0.0 {0.322786 0.430409 0.453594} H2 2597 -1 8 {} O 0.0 {0.31794 0.445384 0.545487} O3 2598 -1 1 {} H 0.0 {0.331004 0.403037 0.509374} H3 2599 -1 8 {} O 0.0 {0.319096 0.430966 0.522928} O4 2600 -1 1 {} H 0.0 {0.330622 0.459614 0.485282} H4 2601 -1 14 {} Si 0.0 {0.378523 0.459167 0.519399} Si1 2602 -1 8 {} O 0.0 {0.369321 0.471746 0.520613} O1 2603 -1 1 {} H 0.0 {0.364491 0.472409 0.529237} H1 2604 -1 8 {} O 0.0 {0.390785 0.463285 0.510806} O2 2605 -1 1 {} H 0.0 {0.389602 0.462237 0.500809} H2 2606 -1 8 {} O 0.0 {0.382973 0.451373 0.531889} O3 2607 -1 1 {} H 0.0 {0.321259 0.446251 0.554513} H3 2608 -1 8 {} O 0.0 {0.370979 0.448754 0.510266} O4 2609 -1 1 {} H 0.0 {0.36608 0.441319 0.516562} H4 2610 -1 14 {} Si 0.0 {0.48983 0.630617 0.38807} Si1 2611 -1 8 {} O 0.0 {0.603014 0.601318 0.330181} O1 2612 -1 1 {} H 0.0 {0.605157 0.599412 0.339707} H1 2613 -1 8 {} O 0.0 {0.480183 0.627213 0.399664} O2 2614 -1 1 {} H 0.0 {0.482048 0.6331 0.406639} H2 2615 -1 8 {} O 0.0 {0.503591 0.624625 0.391691} O3 2616 -1 1 {} H 0.0 {0.50247 0.615032 0.391132} H3 2617 -1 8 {} O 0.0 {0.493012 0.645966 0.386144} O4 2618 -1 1 {} H 0.0 {0.49764 0.64686 0.377884} H4 2619 -1 14 {} Si 0.0 {0.395271 0.597699 0.542044} Si1 2620 -1 8 {} O 0.0 {0.381029 0.593126 0.538286} O1 2621 -1 1 {} H 0.0 {0.37931 0.59451 0.528737} H1 2622 -1 8 {} O 0.0 {0.404403 0.603208 0.530851} O2 2623 -1 1 {} H 0.0 {0.413429 0.59916 0.531464} H2 2624 -1 8 {} O 0.0 {0.393147 0.606956 0.554299} O3 2625 -1 1 {} H 0.0 {0.548547 0.65818 0.417499} H3 2626 -1 8 {} O 0.0 {0.400953 0.584499 0.547496} O4 2627 -1 1 {} H 0.0 {0.39348 0.578884 0.551182} H4 2628 -1 14 {} Si 0.0 {0.298087 0.491348 0.525224} Si1 2629 -1 8 {} O 0.0 {0.310218 0.485241 0.517061} O1 2630 -1 1 {} H 0.0 {0.315804 0.478385 0.521746} H1 2631 -1 8 {} O 0.0 {0.285128 0.492864 0.516243} O2 2632 -1 1 {} H 0.0 {0.285284 0.500478 0.50993} H2 2633 -1 8 {} O 0.0 {0.295632 0.481051 0.537494} O3 2634 -1 1 {} H 0.0 {0.298977 0.484668 0.545652} H3 2635 -1 8 {} O 0.0 {0.303336 0.503859 0.532101} O4 2636 -1 1 {} H 0.0 {0.347905 0.455409 0.537943} H4 2637 -1 14 {} Si 0.0 {0.581448 0.592937 0.362511} Si1 2638 -1 8 {} O 0.0 {0.575521 0.592035 0.348086} O1 2639 -1 1 {} H 0.0 {0.618935 0.563255 0.362983} H1 2640 -1 8 {} O 0.0 {0.538564 0.515861 0.640773} O2 2641 -1 1 {} H 0.0 {0.578566 0.711529 0.467703} H2 2642 -1 8 {} O 0.0 {0.534961 0.499836 0.290099} O3 2643 -1 1 {} H 0.0 {0.663745 0.620442 0.479118} H3 2644 -1 8 {} O 0.0 {0.582095 0.607769 0.366178} O4 2645 -1 1 {} H 0.0 {0.576011 0.61353 0.359773} H4 2646 -1 14 {} Si 0.0 {0.439473 0.598423 0.540144} Si1 2647 -1 8 {} O 0.0 {0.429105 0.589494 0.532483} O1 2648 -1 1 {} H 0.0 {0.431701 0.587139 0.523145} H1 2649 -1 8 {} O 0.0 {0.450923 0.601277 0.529914} O2 2650 -1 1 {} H 0.0 {0.458008 0.594606 0.528012} H2 2651 -1 8 {} O 0.0 {0.43206 0.611383 0.545623} O3 2652 -1 1 {} H 0.0 {0.435693 0.619764 0.541766} H3 2653 -1 8 {} O 0.0 {0.446214 0.590848 0.551316} O4 2654 -1 1 {} H 0.0 {0.477321 0.642081 0.535654} H4 2655 -1 14 {} Si 0.0 {0.443062 0.503984 0.610575} Si1 2656 -1 8 {} O 0.0 {0.453906 0.506199 0.599561} O1 2657 -1 1 {} H 0.0 {0.462545 0.502952 0.602985} H1 2658 -1 8 {} O 0.0 {0.441171 0.519043 0.615317} O2 2659 -1 1 {} H 0.0 {0.448821 0.523614 0.611491} H2 2660 -1 8 {} O 0.0 {0.610396 0.403931 0.59077} O3 2661 -1 1 {} H 0.0 {0.614969 0.409176 0.58388} H3 2662 -1 8 {} O 0.0 {0.429603 0.49861 0.604303} O4 2663 -1 1 {} H 0.0 {0.617132 0.402043 0.596589} H4 2664 -1 14 {} Si 0.0 {0.362721 0.380126 0.563148} Si1 2665 -1 8 {} O 0.0 {0.370743 0.391335 0.556465} O1 2666 -1 1 {} H 0.0 {0.368776 0.393188 0.546941} H1 2667 -1 8 {} O 0.0 {0.35454 0.38726 0.573772} O2 2668 -1 1 {} H 0.0 {0.347164 0.393338 0.570358} H2 2669 -1 8 {} O 0.0 {0.354458 0.373239 0.55153} O3 2670 -1 1 {} H 0.0 {0.386672 0.374523 0.583085} H3 2671 -1 8 {} O 0.0 {0.375194 0.370616 0.569381} O4 2672 -1 1 {} H 0.0 {0.381504 0.36863 0.561907} H4 2673 -1 14 {} Si 0.0 {0.454819 0.517865 0.289859} Si1 2674 -1 8 {} O 0.0 {0.469769 0.517731 0.285186} O1 2675 -1 1 {} H 0.0 {0.471552 0.524135 0.277121} H1 2676 -1 8 {} O 0.0 {0.452439 0.511195 0.303927} O2 2677 -1 1 {} H 0.0 {0.451069 0.518006 0.310951} H2 2678 -1 8 {} O 0.0 {0.450147 0.532686 0.289965} O3 2679 -1 1 {} H 0.0 {0.440994 0.532692 0.293107} H3 2680 -1 8 {} O 0.0 {0.445771 0.509563 0.280127} O4 2681 -1 1 {} H 0.0 {0.476834 0.504047 0.383187} H4 2682 -1 14 {} Si 0.0 {0.622957 0.416245 0.443744} Si1 2683 -1 8 {} O 0.0 {0.614774 0.4295 0.445742} O1 2684 -1 1 {} H 0.0 {0.620831 0.486016 0.452665} H1 2685 -1 8 {} O 0.0 {0.613101 0.406017 0.452524} O2 2686 -1 1 {} H 0.0 {0.603453 0.405893 0.450831} H2 2687 -1 8 {} O 0.0 {0.637142 0.419888 0.450295} O3 2688 -1 1 {} H 0.0 {0.650349 0.432067 0.452457} H3 2689 -1 8 {} O 0.0 {0.623198 0.416732 0.427994} O4 2690 -1 1 {} H 0.0 {0.615325 0.410974 0.424552} H4 2691 -1 14 {} Si 0.0 {0.489049 0.366727 0.350281} Si1 2692 -1 8 {} O 0.0 {0.493504 0.352147 0.34658} O1 2693 -1 1 {} H 0.0 {0.498841 0.347333 0.35396} H1 2694 -1 8 {} O 0.0 {0.487924 0.368369 0.365671} O2 2695 -1 1 {} H 0.0 {0.440654 0.337098 0.3727} H2 2696 -1 8 {} O 0.0 {0.499326 0.376855 0.343649} O3 2697 -1 1 {} H 0.0 {0.389265 0.476293 0.416668} H3 2698 -1 8 {} O 0.0 {0.47579 0.371691 0.343529} O4 2699 -1 1 {} H 0.0 {0.473495 0.380979 0.345719} H4 2700 -1 14 {} Si 0.0 {0.49315 0.414376 0.473041} Si1 2701 -1 8 {} O 0.0 {0.486591 0.409038 0.486021} O1 2702 -1 1 {} H 0.0 {0.463201 0.316941 0.414921} H1 2703 -1 8 {} O 0.0 {0.49906 0.428859 0.477342} O2 2704 -1 1 {} H 0.0 {0.49326 0.436728 0.474371} H2 2705 -1 8 {} O 0.0 {0.503637 0.403983 0.467736} O3 2706 -1 1 {} H 0.0 {0.511524 0.408316 0.463352} H3 2707 -1 8 {} O 0.0 {0.483385 0.417148 0.461089} O4 2708 -1 1 {} H 0.0 {0.47425 0.413593 0.462419} H4 2709 -1 14 {} Si 0.0 {0.674821 0.50199 0.49317} Si1 2710 -1 8 {} O 0.0 {0.68594 0.493363 0.48673} O1 2711 -1 1 {} H 0.0 {0.681201 0.487718 0.480629} H1 2712 -1 8 {} O 0.0 {0.664877 0.504927 0.482223} O2 2713 -1 1 {} H 0.0 {0.657787 0.442379 0.473318} H2 2714 -1 8 {} O 0.0 {0.684004 0.473658 0.512162} O3 2715 -1 1 {} H 0.0 {0.688111 0.477707 0.504607} H3 2716 -1 8 {} O 0.0 {0.681721 0.515617 0.497222} O4 2717 -1 1 {} H 0.0 {0.65967 0.48613 0.543607} H4 2718 -1 14 {} Si 0.0 {0.338587 0.533862 0.488592} Si1 2719 -1 8 {} O 0.0 {0.346785 0.521152 0.486711} O1 2720 -1 1 {} H 0.0 {0.386724 0.569014 0.59978} H1 2721 -1 8 {} O 0.0 {0.327781 0.535703 0.477533} O2 2722 -1 1 {} H 0.0 {0.331398 0.539998 0.469356} H2 2723 -1 8 {} O 0.0 {0.331719 0.531372 0.502386} O3 2724 -1 1 {} H 0.0 {0.309697 0.53131 0.475813} H3 2725 -1 8 {} O 0.0 {0.348438 0.545558 0.492142} O4 2726 -1 1 {} H 0.0 {0.356128 0.543328 0.49773} H4 2727 -1 14 {} Si 0.0 {0.467068 0.451012 0.650328} Si1 2728 -1 8 {} O 0.0 {0.47987 0.453865 0.659082} O1 2729 -1 1 {} H 0.0 {0.476571 0.45788 0.66715} H1 2730 -1 8 {} O 0.0 {0.467827 0.435839 0.647209} O2 2731 -1 1 {} H 0.0 {0.534075 0.455436 0.587645} H2 2732 -1 8 {} O 0.0 {0.454744 0.456571 0.6566} O3 2733 -1 1 {} H 0.0 {0.446455 0.451942 0.65261} H3 2734 -1 8 {} O 0.0 {0.469541 0.458879 0.637231} O4 2735 -1 1 {} H 0.0 {0.466292 0.468188 0.638838} H4 2736 -1 14 {} Si 0.0 {0.440897 0.617739 0.588128} Si1 2737 -1 8 {} O 0.0 {0.446689 0.603941 0.583723} O1 2738 -1 1 {} H 0.0 {0.452897 0.604804 0.576835} H1 2739 -1 8 {} O 0.0 {0.451866 0.626069 0.60161} O2 2740 -1 1 {} H 0.0 {0.45482 0.619073 0.608575} H2 2741 -1 8 {} O 0.0 {0.438502 0.626792 0.575656} O3 2742 -1 1 {} H 0.0 {0.508765 0.626997 0.568773} H3 2743 -1 8 {} O 0.0 {0.427219 0.6145 0.595285} O4 2744 -1 1 {} H 0.0 {0.420803 0.610319 0.589141} H4 2745 -1 14 {} Si 0.0 {0.534462 0.496309 0.473176} Si1 2746 -1 8 {} O 0.0 {0.539881 0.509822 0.468872} O1 2747 -1 1 {} H 0.0 {0.538307 0.51063 0.458532} H1 2748 -1 8 {} O 0.0 {0.52467 0.490762 0.463242} O2 2749 -1 1 {} H 0.0 {0.520213 0.473829 0.469016} H2 2750 -1 8 {} O 0.0 {0.541296 0.537267 0.293249} O3 2751 -1 1 {} H 0.0 {0.547876 0.529647 0.293765} H3 2752 -1 8 {} O 0.0 {0.526747 0.496675 0.487321} O4 2753 -1 1 {} H 0.0 {0.523211 0.505381 0.490772} H4 2754 -1 14 {} Si 0.0 {0.56485 0.357529 0.525401} Si1 2755 -1 8 {} O 0.0 {0.551606 0.363155 0.519959} O1 2756 -1 1 {} H 0.0 {0.547884 0.371828 0.52269} H1 2757 -1 8 {} O 0.0 {0.573376 0.355902 0.512457} O2 2758 -1 1 {} H 0.0 {0.569242 0.352983 0.503826} H2 2759 -1 8 {} O 0.0 {0.572858 0.36808 0.534709} O3 2760 -1 1 {} H 0.0 {0.58003 0.371553 0.528381} H3 2761 -1 8 {} O 0.0 {0.562663 0.343864 0.533117} O4 2762 -1 1 {} H 0.0 {0.539341 0.395647 0.484443} H4 2763 -1 14 {} Si 0.0 {0.366844 0.379079 0.447485} Si1 2764 -1 8 {} O 0.0 {0.368494 0.38454 0.462651} O1 2765 -1 1 {} H 0.0 {0.383238 0.332123 0.489979} H1 2766 -1 8 {} O 0.0 {0.374117 0.365199 0.447517} O2 2767 -1 1 {} H 0.0 {0.452523 0.349485 0.470787} H2 2768 -1 8 {} O 0.0 {0.352126 0.377538 0.443067} O3 2769 -1 1 {} H 0.0 {0.498093 0.550662 0.67546} H3 2770 -1 8 {} O 0.0 {0.374113 0.389018 0.438427} O4 2771 -1 1 {} H 0.0 {0.386353 0.388522 0.434421} H4 2772 -1 14 {} Si 0.0 {0.530169 0.53581 0.39834} Si1 2773 -1 8 {} O 0.0 {0.524543 0.528955 0.410904} O1 2774 -1 1 {} H 0.0 {0.526195 0.519284 0.412493} H1 2775 -1 8 {} O 0.0 {0.518837 0.546495 0.393861} O2 2776 -1 1 {} H 0.0 {0.51389 0.543207 0.38568} H2 2777 -1 8 {} O 0.0 {0.544475 0.542923 0.402747} O3 2778 -1 1 {} H 0.0 {0.542788 0.547988 0.41083} H3 2779 -1 8 {} O 0.0 {0.532851 0.52551 0.387212} O4 2780 -1 1 {} H 0.0 {0.539601 0.528678 0.380393} H4 2781 -1 14 {} Si 0.0 {0.508535 0.48988 0.319753} Si1 2782 -1 8 {} O 0.0 {0.498364 0.498259 0.311356} O1 2783 -1 1 {} H 0.0 {0.587207 0.492335 0.29697} H1 2784 -1 8 {} O 0.0 {0.503097 0.47655 0.324902} O2 2785 -1 1 {} H 0.0 {0.509243 0.471125 0.330179} H2 2786 -1 8 {} O 0.0 {0.520226 0.485707 0.310174} O3 2787 -1 1 {} H 0.0 {0.552406 0.537112 0.359538} H3 2788 -1 8 {} O 0.0 {0.513561 0.49803 0.332689} O4 2789 -1 1 {} H 0.0 {0.515357 0.506582 0.337151} H4 2790 -1 14 {} Si 0.0 {0.375524 0.448726 0.626277} Si1 2791 -1 8 {} O 0.0 {0.377927 0.457055 0.613032} O1 2792 -1 1 {} H 0.0 {0.370271 0.463119 0.611716} H1 2793 -1 8 {} O 0.0 {0.389904 0.441912 0.627753} O2 2794 -1 1 {} H 0.0 {0.396931 0.448205 0.625266} H2 2795 -1 8 {} O 0.0 {0.373323 0.458707 0.638157} O3 2796 -1 1 {} H 0.0 {0.40181 0.575167 0.613536} H3 2797 -1 8 {} O 0.0 {0.36276 0.439639 0.625032} O4 2798 -1 1 {} H 0.0 {0.392191 0.508282 0.547066} H4 2799 -1 14 {} Si 0.0 {0.492996 0.368809 0.46783} Si1 2800 -1 8 {} O 0.0 {0.498599 0.378559 0.478279} O1 2801 -1 1 {} H 0.0 {0.500168 0.387397 0.474871} H1 2802 -1 8 {} O 0.0 {0.480341 0.374782 0.460519} O2 2803 -1 1 {} H 0.0 {0.477016 0.38469 0.508222} H2 2804 -1 8 {} O 0.0 {0.505941 0.364388 0.458962} O3 2805 -1 1 {} H 0.0 {0.445697 0.366616 0.499767} H3 2806 -1 8 {} O 0.0 {0.491094 0.354979 0.475062} O4 2807 -1 1 {} H 0.0 {0.484879 0.355608 0.483111} H4 2808 -1 14 {} Si 0.0 {0.384415 0.52527 0.593937} Si1 2809 -1 8 {} O 0.0 {0.381684 0.538931 0.601812} O1 2810 -1 1 {} H 0.0 {0.411843 0.502902 0.612861} H1 2811 -1 8 {} O 0.0 {0.412973 0.52661 0.564409} O2 2812 -1 1 {} H 0.0 {0.406626 0.520058 0.561053} H2 2813 -1 8 {} O 0.0 {0.385242 0.512557 0.602378} O3 2814 -1 1 {} H 0.0 {0.344785 0.503549 0.579314} H3 2815 -1 8 {} O 0.0 {0.397776 0.52614 0.585958} O4 2816 -1 1 {} H 0.0 {0.270559 0.450661 0.468813} H4 2817 -1 14 {} Si 0.0 {0.433504 0.545551 0.666365} Si1 2818 -1 8 {} O 0.0 {0.44157 0.545644 0.680108} O1 2819 -1 1 {} H 0.0 {0.429296 0.62665 0.572776} H1 2820 -1 8 {} O 0.0 {0.419675 0.538114 0.668054} O2 2821 -1 1 {} H 0.0 {0.414071 0.540554 0.660625} H2 2822 -1 8 {} O 0.0 {0.433539 0.560705 0.662266} O3 2823 -1 1 {} H 0.0 {0.427805 0.560852 0.654665} H3 2824 -1 8 {} O 0.0 {0.442813 0.536639 0.657542} O4 2825 -1 1 {} H 0.0 {0.439435 0.527882 0.656996} H4 2826 -1 14 {} Si 0.0 {0.369536 0.632682 0.463092} Si1 2827 -1 8 {} O 0.0 {0.36229 0.629816 0.477068} O1 2828 -1 1 {} H 0.0 {0.33682 0.607759 0.456842} H1 2829 -1 8 {} O 0.0 {0.361823 0.638824 0.450607} O2 2830 -1 1 {} H 0.0 {0.367395 0.641291 0.443298} H2 2831 -1 8 {} O 0.0 {0.382918 0.64022 0.46706} O3 2832 -1 1 {} H 0.0 {0.385365 0.638393 0.476007} H3 2833 -1 8 {} O 0.0 {0.374174 0.617921 0.458624} O4 2834 -1 1 {} H 0.0 {0.369557 0.611283 0.463672} H4 2835 -1 14 {} Si 0.0 {0.467527 0.649222 0.564349} Si1 2836 -1 8 {} O 0.0 {0.473706 0.638737 0.554429} O1 2837 -1 1 {} H 0.0 {0.477151 0.630715 0.558936} H1 2838 -1 8 {} O 0.0 {0.476888 0.662502 0.561968} O2 2839 -1 1 {} H 0.0 {0.48537 0.661347 0.557619} H2 2840 -1 8 {} O 0.0 {0.453215 0.645904 0.560129} O3 2841 -1 1 {} H 0.0 {0.378464 0.566213 0.532965} H3 2842 -1 8 {} O 0.0 {0.46944 0.64181 0.578913} O4 2843 -1 1 {} H 0.0 {0.46531 0.687716 0.408368} H4 2844 -1 14 {} Si 0.0 {0.339893 0.479477 0.449834} Si1 2845 -1 8 {} O 0.0 {0.325172 0.484259 0.452443} O1 2846 -1 1 {} H 0.0 {0.320167 0.477739 0.457826} H1 2847 -1 8 {} O 0.0 {0.350467 0.485046 0.459587} O2 2848 -1 1 {} H 0.0 {0.358362 0.478227 0.46123} H2 2849 -1 8 {} O 0.0 {0.337596 0.464219 0.452613} O3 2850 -1 1 {} H 0.0 {0.300181 0.468619 0.473814} H3 2851 -1 8 {} O 0.0 {0.342802 0.482193 0.434309} O4 2852 -1 1 {} H 0.0 {0.457039 0.488442 0.355467} H4 2853 -1 14 {} Si 0.0 {0.609086 0.472769 0.486127} Si1 2854 -1 8 {} O 0.0 {0.594519 0.472606 0.490761} O1 2855 -1 1 {} H 0.0 {0.511911 0.568984 0.631596} H1 2856 -1 8 {} O 0.0 {0.62 0.472996 0.497104} O2 2857 -1 1 {} H 0.0 {0.616275 0.475373 0.505858} H2 2858 -1 8 {} O 0.0 {0.61023 0.458658 0.479565} O3 2859 -1 1 {} H 0.0 {0.492714 0.536096 0.660418} H3 2860 -1 8 {} O 0.0 {0.611483 0.48309 0.474782} O4 2861 -1 1 {} H 0.0 {0.615081 0.525668 0.52083} H4 2862 -1 14 {} Si 0.0 {0.380867 0.58007 0.503296} Si1 2863 -1 8 {} O 0.0 {0.369247 0.575469 0.493296} O1 2864 -1 1 {} H 0.0 {0.373011 0.569535 0.486011} H1 2865 -1 8 {} O 0.0 {0.393053 0.584179 0.493862} O2 2866 -1 1 {} H 0.0 {0.395277 0.593653 0.495747} H2 2867 -1 8 {} O 0.0 {0.377479 0.593836 0.509386} O3 2868 -1 1 {} H 0.0 {0.379379 0.602333 0.504242} H3 2869 -1 8 {} O 0.0 {0.384507 0.570265 0.514486} O4 2870 -1 1 {} H 0.0 {0.34386 0.55914 0.359928} H4 2871 -1 14 {} Si 0.0 {0.393322 0.388378 0.597264} Si1 2872 -1 8 {} O 0.0 {0.398663 0.401488 0.590859} O1 2873 -1 1 {} H 0.0 {0.583951 0.382725 0.446066} H1 2874 -1 8 {} O 0.0 {0.394655 0.375582 0.588911} O2 2875 -1 1 {} H 0.0 {0.494654 0.711772 0.427396} H2 2876 -1 8 {} O 0.0 {0.65753 0.516751 0.453342} O3 2877 -1 1 {} H 0.0 {0.358572 0.617398 0.501483} H3 2878 -1 8 {} O 0.0 {0.543885 0.657327 0.409133} O4 2879 -1 1 {} H 0.0 {0.629276 0.403612 0.528461} H4 2880 -1 14 {} Si 0.0 {0.382539 0.491099 0.322913} Si1 2881 -1 8 {} O 0.0 {0.384988 0.505019 0.316247} O1 2882 -1 1 {} H 0.0 {0.393084 0.317408 0.530646} H1 2883 -1 8 {} O 0.0 {0.369502 0.49265 0.331317} O2 2884 -1 1 {} H 0.0 {0.41784 0.452859 0.432566} H2 2885 -1 8 {} O 0.0 {0.378893 0.480213 0.312392} O3 2886 -1 1 {} H 0.0 {0.374565 0.472545 0.316824} H3 2887 -1 8 {} O 0.0 {0.392796 0.488063 0.333864} O4 2888 -1 1 {} H 0.0 {0.388324 0.484991 0.341661} H4 2889 -1 14 {} Si 0.0 {0.444805 0.345754 0.535934} Si1 2890 -1 8 {} O 0.0 {0.449714 0.351121 0.54993} O1 2891 -1 1 {} H 0.0 {0.443628 0.355793 0.556194} H1 2892 -1 8 {} O 0.0 {0.430858 0.338457 0.535047} O2 2893 -1 1 {} H 0.0 {0.423289 0.343687 0.536855} H2 2894 -1 8 {} O 0.0 {0.442326 0.358919 0.527529} O3 2895 -1 1 {} H 0.0 {0.440536 0.357235 0.518034} H3 2896 -1 8 {} O 0.0 {0.455499 0.33658 0.528628} O4 2897 -1 1 {} H 0.0 {0.464816 0.337981 0.532383} H4 2898 -1 14 {} Si 0.0 {0.598936 0.37603 0.497282} Si1 2899 -1 8 {} O 0.0 {0.613517 0.380257 0.499398} O1 2900 -1 1 {} H 0.0 {0.616846 0.385623 0.492586} H1 2901 -1 8 {} O 0.0 {0.590156 0.383504 0.508557} O2 2902 -1 1 {} H 0.0 {0.525486 0.441453 0.445073} H2 2903 -1 8 {} O 0.0 {0.596019 0.380257 0.4828} O3 2904 -1 1 {} H 0.0 {0.588943 0.387052 0.481685} H3 2905 -1 8 {} O 0.0 {0.596972 0.36065 0.4975} O4 2906 -1 1 {} H 0.0 {0.590103 0.358118 0.503664} H4 2907 -1 14 {} Si 0.0 {0.626865 0.536774 0.384684} Si1 2908 -1 8 {} O 0.0 {0.63255 0.526074 0.3743} O1 2909 -1 1 {} H 0.0 {0.574059 0.547601 0.300011} H1 2910 -1 8 {} O 0.0 {0.635249 0.537458 0.39811} O2 2911 -1 1 {} H 0.0 {0.607813 0.57585 0.451835} H2 2912 -1 8 {} O 0.0 {0.626628 0.551455 0.38002} O3 2913 -1 1 {} H 0.0 {0.648454 0.556907 0.444678} H3 2914 -1 8 {} O 0.0 {0.613242 0.53192 0.389831} O4 2915 -1 1 {} H 0.0 {0.527468 0.512594 0.290444} H4 2916 -1 14 {} Si 0.0 {0.341381 0.37332 0.38578} Si1 2917 -1 8 {} O 0.0 {0.315944 0.399326 0.381217} O1 2918 -1 1 {} H 0.0 {0.442178 0.434666 0.276851} H1 2919 -1 8 {} O 0.0 {0.34209 0.357916 0.383426} O2 2920 -1 1 {} H 0.0 {0.385886 0.379023 0.411757} H2 2921 -1 8 {} O 0.0 {0.335068 0.378189 0.372639} O3 2922 -1 1 {} H 0.0 {0.411113 0.43993 0.395904} H3 2923 -1 8 {} O 0.0 {0.324184 0.417129 0.397862} O4 2924 -1 1 {} H 0.0 {0.463884 0.339576 0.361709} H4 2925 -1 14 {} Si 0.0 {0.599516 0.628659 0.453792} Si1 2926 -1 8 {} O 0.0 {0.60205 0.614091 0.455414} O1 2927 -1 1 {} H 0.0 {0.594649 0.610104 0.460806} H1 2928 -1 8 {} O 0.0 {0.590674 0.63617 0.463897} O2 2929 -1 1 {} H 0.0 {0.583196 0.640745 0.459078} H2 2930 -1 8 {} O 0.0 {0.613851 0.634421 0.454024} O3 2931 -1 1 {} H 0.0 {0.618992 0.600748 0.448326} H3 2932 -1 8 {} O 0.0 {0.594318 0.630327 0.439053} O4 2933 -1 1 {} H 0.0 {0.591676 0.639353 0.436695} H4 2934 -1 14 {} Si 0.0 {0.595607 0.454937 0.373639} Si1 2935 -1 8 {} O 0.0 {0.589203 0.457701 0.38755} O1 2936 -1 1 {} H 0.0 {0.583323 0.449979 0.390217} H1 2937 -1 8 {} O 0.0 {0.608299 0.445647 0.373804} O2 2938 -1 1 {} H 0.0 {0.608092 0.439698 0.365818} H2 2939 -1 8 {} O 0.0 {0.599508 0.469029 0.368047} O3 2940 -1 1 {} H 0.0 {0.594247 0.53463 0.489846} H3 2941 -1 8 {} O 0.0 {0.660885 0.474341 0.521003} O4 2942 -1 1 {} H 0.0 {0.579682 0.467393 0.431488} H4 2943 -1 14 {} Si 0.0 {0.325249 0.613257 0.388579} Si1 2944 -1 8 {} O 0.0 {0.361053 0.309539 0.448818} O1 2945 -1 1 {} H 0.0 {0.370056 0.312809 0.451997} H1 2946 -1 8 {} O 0.0 {0.390187 0.341619 0.407785} O2 2947 -1 1 {} H 0.0 {0.276002 0.442596 0.409512} H2 2948 -1 8 {} O 0.0 {0.334114 0.600201 0.389322} O3 2949 -1 1 {} H 0.0 {0.329788 0.594538 0.397124} H3 2950 -1 8 {} O 0.0 {0.308811 0.612596 0.403582} O4 2951 -1 1 {} H 0.0 {0.305945 0.603354 0.404901} H4 2952 -1 14 {} Si 0.0 {0.488966 0.554321 0.647697} Si1 2953 -1 8 {} O 0.0 {0.481216 0.565334 0.655342} O1 2954 -1 1 {} H 0.0 {0.686129 0.529692 0.525654} H1 2955 -1 8 {} O 0.0 {0.474912 0.547268 0.643642} O2 2956 -1 1 {} H 0.0 {0.472081 0.540027 0.651156} H2 2957 -1 8 {} O 0.0 {0.495754 0.560491 0.63473} O3 2958 -1 1 {} H 0.0 {0.489948 0.559397 0.627117} H3 2959 -1 8 {} O 0.0 {0.497042 0.545172 0.658289} O4 2960 -1 1 {} H 0.0 {0.521692 0.549872 0.54071} H4 2961 -1 14 {} Si 0.0 {0.376821 0.571969 0.579511} Si1 2962 -1 8 {} O 0.0 {0.368471 0.583937 0.584756} O1 2963 -1 1 {} H 0.0 {0.367286 0.584311 0.594781} H1 2964 -1 8 {} O 0.0 {0.368798 0.565522 0.567858} O2 2965 -1 1 {} H 0.0 {0.374324 0.56223 0.560808} H2 2966 -1 8 {} O 0.0 {0.390524 0.577862 0.575256} O3 2967 -1 1 {} H 0.0 {0.311664 0.483952 0.622649} H3 2968 -1 8 {} O 0.0 {0.381231 0.563914 0.592422} O4 2969 -1 1 {} H 0.0 {0.380198 0.478492 0.571737} H4 2970 -1 14 {} Si 0.0 {0.360288 0.436547 0.398549} Si1 2971 -1 8 {} O 0.0 {0.374946 0.439536 0.395652} O1 2972 -1 1 {} H 0.0 {0.377269 0.447422 0.389934} H1 2973 -1 8 {} O 0.0 {0.356822 0.449426 0.407331} O2 2974 -1 1 {} H 0.0 {0.353384 0.446412 0.416098} H2 2975 -1 8 {} O 0.0 {0.353086 0.437646 0.384281} O3 2976 -1 1 {} H 0.0 {0.343085 0.43772 0.38508} H3 2977 -1 8 {} O 0.0 {0.357323 0.42233 0.40629} O4 2978 -1 1 {} H 0.0 {0.398524 0.405162 0.431733} H4 2979 -1 14 {} Si 0.0 {0.648213 0.447782 0.492065} Si1 2980 -1 8 {} O 0.0 {0.64786 0.435152 0.501661} O1 2981 -1 1 {} H 0.0 {0.644101 0.437235 0.51057} H1 2982 -1 8 {} O 0.0 {0.658898 0.448148 0.481181} O2 2983 -1 1 {} H 0.0 {0.361391 0.561048 0.538484} H2 2984 -1 8 {} O 0.0 {0.348664 0.561951 0.536681} O3 2985 -1 1 {} H 0.0 {0.350995 0.588903 0.550665} H3 2986 -1 8 {} O 0.0 {0.647128 0.461098 0.500156} O4 2987 -1 1 {} H 0.0 {0.638021 0.465936 0.499089} H4 2988 -1 14 {} Si 0.0 {0.417224 0.599802 0.448893} Si1 2989 -1 8 {} O 0.0 {0.429411 0.591103 0.444711} O1 2990 -1 1 {} H 0.0 {0.372077 0.561924 0.464062} H1 2991 -1 8 {} O 0.0 {0.41344 0.597934 0.463698} O2 2992 -1 1 {} H 0.0 {0.503277 0.699204 0.425565} H2 2993 -1 8 {} O 0.0 {0.420287 0.615039 0.444056} O3 2994 -1 1 {} H 0.0 {0.411307 0.618836 0.439734} H3 2995 -1 8 {} O 0.0 {0.406386 0.594056 0.439346} O4 2996 -1 1 {} H 0.0 {0.399063 0.599651 0.436342} H4 2997 -1 14 {} Si 0.0 {0.567486 0.489836 0.394581} Si1 2998 -1 8 {} O 0.0 {0.568387 0.475348 0.401391} O1 2999 -1 1 {} H 0.0 {0.553286 0.509781 0.355243} H1 3000 -1 8 {} O 0.0 {0.564241 0.500632 0.40527} O2 3001 -1 1 {} H 0.0 {0.571351 0.507958 0.406216} H2 3002 -1 8 {} O 0.0 {0.580931 0.495419 0.388622} O3 3003 -1 1 {} H 0.0 {0.579408 0.502422 0.38173} H3 3004 -1 8 {} O 0.0 {0.55641 0.489861 0.383522} O4 3005 -1 1 {} H 0.0 {0.54809 0.48447 0.385061} H4 3006 -1 14 {} Si 0.0 {0.390788 0.499919 0.609072} Si1 3007 -1 8 {} O 0.0 {0.379172 0.49416 0.618057} O1 3008 -1 1 {} H 0.0 {0.378191 0.546111 0.596688} H1 3009 -1 8 {} O 0.0 {0.396082 0.489748 0.598888} O2 3010 -1 1 {} H 0.0 {0.370648 0.497404 0.614188} H2 3011 -1 8 {} O 0.0 {0.433953 0.423025 0.636927} O3 3012 -1 1 {} H 0.0 {0.570416 0.415083 0.629263} H3 3013 -1 8 {} O 0.0 {0.403972 0.503515 0.61795} O4 3014 -1 1 {} H 0.0 {0.573171 0.34867 0.446116} H4 3015 -1 14 {} Si 0.0 {0.447234 0.393066 0.547084} Si1 3016 -1 8 {} O 0.0 {0.4538 0.397602 0.56012} O1 3017 -1 1 {} H 0.0 {0.57452 0.444656 0.488879} H1 3018 -1 8 {} O 0.0 {0.454435 0.381513 0.539645} O2 3019 -1 1 {} H 0.0 {0.567819 0.342575 0.541564} H2 3020 -1 8 {} O 0.0 {0.434969 0.388574 0.555564} O3 3021 -1 1 {} H 0.0 {0.424262 0.398079 0.559001} H3 3022 -1 8 {} O 0.0 {0.442884 0.403301 0.535962} O4 3023 -1 1 {} H 0.0 {0.432427 0.40406 0.53526} H4 3024 -1 14 {} Si 0.0 {0.334275 0.627323 0.431569} Si1 3025 -1 8 {} O 0.0 {0.319472 0.628986 0.427574} O1 3026 -1 1 {} H 0.0 {0.317365 0.63816 0.426718} H1 3027 -1 8 {} O 0.0 {0.334647 0.626079 0.446993} O2 3028 -1 1 {} H 0.0 {0.343767 0.629046 0.450185} H2 3029 -1 8 {} O 0.0 {0.343267 0.616165 0.426087} O3 3030 -1 1 {} H 0.0 {0.343701 0.61687 0.416379} H3 3031 -1 8 {} O 0.0 {0.341904 0.640431 0.428639} O4 3032 -1 1 {} H 0.0 {0.348994 0.641328 0.434749} H4 3033 -1 14 {} Si 0.0 {0.314873 0.316534 0.485814} Si1 3034 -1 8 {} O 0.0 {0.314286 0.322168 0.499942} O1 3035 -1 1 {} H 0.0 {0.543907 0.501814 0.292812} H1 3036 -1 8 {} O 0.0 {0.653714 0.539454 0.47604} O2 3037 -1 1 {} H 0.0 {0.457886 0.663582 0.38899} H2 3038 -1 8 {} O 0.0 {0.30775 0.302358 0.487588} O3 3039 -1 1 {} H 0.0 {0.483893 0.374913 0.406962} H3 3040 -1 8 {} O 0.0 {0.310173 0.325938 0.474826} O4 3041 -1 1 {} H 0.0 {0.324233 0.419496 0.610822} H4 3042 -1 14 {} Si 0.0 {0.368888 0.418725 0.527548} Si1 3043 -1 8 {} O 0.0 {0.377582 0.426645 0.537106} O1 3044 -1 1 {} H 0.0 {0.340394 0.466625 0.565144} H1 3045 -1 8 {} O 0.0 {0.377228 0.411458 0.516416} O2 3046 -1 1 {} H 0.0 {0.3154 0.361074 0.513049} H2 3047 -1 8 {} O 0.0 {0.360518 0.407611 0.535382} O3 3048 -1 1 {} H 0.0 {0.360941 0.39918 0.530711} H3 3049 -1 8 {} O 0.0 {0.359094 0.428318 0.519655} O4 3050 -1 1 {} H 0.0 {0.323433 0.491497 0.505292} H4 3051 -1 14 {} Si 0.0 {0.494966 0.488756 0.506933} Si1 3052 -1 8 {} O 0.0 {0.494501 0.502269 0.513943} O1 3053 -1 1 {} H 0.0 {0.502766 0.508484 0.513193} H1 3054 -1 8 {} O 0.0 {0.508855 0.482539 0.503754} O2 3055 -1 1 {} H 0.0 {0.515811 0.486954 0.498319} H2 3056 -1 8 {} O 0.0 {0.486618 0.47769 0.513346} O3 3057 -1 1 {} H 0.0 {0.483488 0.480453 0.522657} H3 3058 -1 8 {} O 0.0 {0.493002 0.490494 0.491812} O4 3059 -1 1 {} H 0.0 {0.490437 0.484503 0.484954} H4 3060 -1 14 {} Si 0.0 {0.520488 0.590248 0.343783} Si1 3061 -1 8 {} O 0.0 {0.514755 0.604481 0.345413} O1 3062 -1 1 {} H 0.0 {0.506002 0.605184 0.348353} H1 3063 -1 8 {} O 0.0 {0.508753 0.580207 0.346592} O2 3064 -1 1 {} H 0.0 {0.509676 0.577069 0.356199} H2 3065 -1 8 {} O 0.0 {0.524538 0.588371 0.32883} O3 3066 -1 1 {} H 0.0 {0.531845 0.594807 0.326988} H3 3067 -1 8 {} O 0.0 {0.532861 0.586803 0.352963} O4 3068 -1 1 {} H 0.0 {0.529994 0.584671 0.362118} H4 3069 -1 14 {} Si 0.0 {0.416297 0.604022 0.359535} Si1 3070 -1 8 {} O 0.0 {0.416792 0.589171 0.364742} O1 3071 -1 1 {} H 0.0 {0.417155 0.583005 0.357152} H1 3072 -1 8 {} O 0.0 {0.430596 0.60403 0.35386} O2 3073 -1 1 {} H 0.0 {0.436404 0.60977 0.359581} H2 3074 -1 8 {} O 0.0 {0.406299 0.599938 0.34871} O3 3075 -1 1 {} H 0.0 {0.410486 0.597342 0.340221} H3 3076 -1 8 {} O 0.0 {0.34182 0.410842 0.563872} O4 3077 -1 1 {} H 0.0 {0.339712 0.415097 0.555015} H4 3078 -1 14 {} Si 0.0 {0.407692 0.53471 0.577203} Si1 3079 -1 8 {} O 0.0 {0.4031 0.549 0.571755} O1 3080 -1 1 {} H 0.0 {0.405731 0.549678 0.562313} H1 3081 -1 8 {} O 0.0 {0.475817 0.343344 0.43072} O2 3082 -1 1 {} H 0.0 {0.49128 0.302892 0.471953} H2 3083 -1 8 {} O 0.0 {0.629192 0.460938 0.535888} O3 3084 -1 1 {} H 0.0 {0.393471 0.457607 0.645254} H3 3085 -1 8 {} O 0.0 {0.418294 0.539602 0.586701} O4 3086 -1 1 {} H 0.0 {0.415879 0.538848 0.596252} H4 3087 -1 14 {} Si 0.0 {0.440621 0.324237 0.389939} Si1 3088 -1 8 {} O 0.0 {0.440001 0.338321 0.397113} O1 3089 -1 1 {} H 0.0 {0.43446 0.336979 0.405383} H1 3090 -1 8 {} O 0.0 {0.441611 0.327663 0.375088} O2 3091 -1 1 {} H 0.0 {0.540625 0.506973 0.638638} H2 3092 -1 8 {} O 0.0 {0.553105 0.582054 0.617451} O3 3093 -1 1 {} H 0.0 {0.652189 0.548843 0.477265} H3 3094 -1 8 {} O 0.0 {0.425653 0.320059 0.392361} O4 3095 -1 1 {} H 0.0 {0.421206 0.320766 0.383336} H4 3096 -1 14 {} Si 0.0 {0.401746 0.373699 0.425865} Si1 3097 -1 8 {} O 0.0 {0.416813 0.372816 0.421613} O1 3098 -1 1 {} H 0.0 {0.367835 0.502926 0.332509} H1 3099 -1 8 {} O 0.0 {0.398068 0.388265 0.430423} O2 3100 -1 1 {} H 0.0 {0.417202 0.376914 0.355567} H2 3101 -1 8 {} O 0.0 {0.39357 0.373341 0.412334} O3 3102 -1 1 {} H 0.0 {0.302666 0.355696 0.439277} H3 3103 -1 8 {} O 0.0 {0.399162 0.360294 0.433589} O4 3104 -1 1 {} H 0.0 {0.422949 0.326607 0.452346} H4 3105 -1 14 {} Si 0.0 {0.43409 0.307919 0.472058} Si1 3106 -1 8 {} O 0.0 {0.433478 0.311029 0.486924} O1 3107 -1 1 {} H 0.0 {0.336159 0.320639 0.429919} H1 3108 -1 8 {} O 0.0 {0.436646 0.321291 0.464519} O2 3109 -1 1 {} H 0.0 {0.472337 0.375878 0.540432} H2 3110 -1 8 {} O 0.0 {0.580078 0.411714 0.627514} O3 3111 -1 1 {} H 0.0 {0.580296 0.407261 0.618512} H3 3112 -1 8 {} O 0.0 {0.445472 0.297723 0.469151} O4 3113 -1 1 {} H 0.0 {0.352922 0.34354 0.434458} H4 3114 -1 14 {} Si 0.0 {0.42872 0.45199 0.317407} Si1 3115 -1 8 {} O 0.0 {0.478583 0.463078 0.325904} O1 3116 -1 1 {} H 0.0 {0.487062 0.467443 0.329211} H1 3117 -1 8 {} O 0.0 {0.442436 0.445267 0.31692} O2 3118 -1 1 {} H 0.0 {0.394264 0.381417 0.35542} H2 3119 -1 8 {} O 0.0 {0.422734 0.452148 0.332404} O3 3120 -1 1 {} H 0.0 {0.423499 0.46088 0.337241} H3 3121 -1 8 {} O 0.0 {0.428817 0.467966 0.31294} O4 3122 -1 1 {} H 0.0 {0.452186 0.422349 0.330599} H4 3123 -1 14 {} Si 0.0 {0.511361 0.393521 0.579457} Si1 3124 -1 8 {} O 0.0 {0.51186 0.381684 0.569121} O1 3125 -1 1 {} H 0.0 {0.521283 0.380724 0.565343} H1 3126 -1 8 {} O 0.0 {0.508961 0.386511 0.593723} O2 3127 -1 1 {} H 0.0 {0.515694 0.389815 0.600704} H2 3128 -1 8 {} O 0.0 {0.525087 0.401305 0.579323} O3 3129 -1 1 {} H 0.0 {0.52497 0.411235 0.580249} H3 3130 -1 8 {} O 0.0 {0.499812 0.402509 0.575141} O4 3131 -1 1 {} H 0.0 {0.491002 0.398219 0.574235} H4 3132 -1 14 {} Si 0.0 {0.573238 0.549814 0.557313} Si1 3133 -1 8 {} O 0.0 {0.586899 0.556224 0.563137} O1 3134 -1 1 {} H 0.0 {0.566129 0.487456 0.473197} H1 3135 -1 8 {} O 0.0 {0.574408 0.533452 0.558728} O2 3136 -1 1 {} H 0.0 {0.565793 0.528892 0.557854} H2 3137 -1 8 {} O 0.0 {0.560722 0.556766 0.563762} O3 3138 -1 1 {} H 0.0 {0.558204 0.553475 0.573018} H3 3139 -1 8 {} O 0.0 {0.573221 0.552925 0.542448} O4 3140 -1 1 {} H 0.0 {0.591011 0.56133 0.556059} H4 3141 -1 14 {} Si 0.0 {0.626659 0.412417 0.485889} Si1 3142 -1 8 {} O 0.0 {0.612559 0.417853 0.488257} O1 3143 -1 1 {} H 0.0 {0.605367 0.417602 0.481346} H1 3144 -1 8 {} O 0.0 {0.632289 0.422023 0.475629} O2 3145 -1 1 {} H 0.0 {0.583419 0.407964 0.442887} H2 3146 -1 8 {} O 0.0 {0.635546 0.410615 0.498915} O3 3147 -1 1 {} H 0.0 {0.642338 0.417532 0.500179} H3 3148 -1 8 {} O 0.0 {0.622148 0.400143 0.478501} O4 3149 -1 1 {} H 0.0 {0.619503 0.401453 0.468918} H4 3150 -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} {100 100 100 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{100 0 0} {0 100 0} {0 0 100}} {{0.01 0 0} {0 0.01 0} {0 0 0.01}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 2999 1657 0 0 674 673 0 0 1745 1744 0 0 703 702 0 0 1374 66 0 0 1309 986 0 0 2787 1452 0 0 2150 2021 0 0 723 720 0 0 838 837 0 0 912 909 0 0 2594 2593 0 0 857 856 0 0 975 972 0 0 1229 1224 0 0 1373 1368 0 0 2113 1503 0 0 1499 1494 0 0 835 828 0 0 1636 1629 0 0 1117 1116 0 0 2728 2727 0 0 2094 2093 0 0 2981 2980 0 0 136 135 0 0 1606 662 0 0 210 207 0 0 273 270 0 0 155 154 0 0 113 108 0 0 301 300 0 0 133 126 0 2 1063 589 0 0 3077 3076 0 0 2338 2331 0 0 319 318 0 0 2464 2457 0 0 2005 1998 0 0 1239 84 0 0 474 473 0 0 3050 1346 0 0 2477 2476 0 0 2324 516 0 0 2803 1981 0 0 400 399 0 0 638 637 0 0 1363 1362 0 0 1823 1534 0 0 2876 1354 0 0 2612 2611 0 0 2490 1904 0 0 793 792 0 0 1103 17 0 0 1236 1233 0 0 1362 1359 0 0 2865 2862 0 0 1750 1504 0 0 1487 1486 0 0 3074 3069 0 0 2474 2473 0 0 3078 2815 0 0 1861 1854 0 0 1874 1873 0 0 2942 2572 0 0 990 502 0 0 101 100 0 0 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::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 ? {} {} {} {}}} } } }