job.id 444 job.name {3D Si_4OH cubic init velocity-NVT 0.2.fs,2000ps} job.description { } job.status finished job.submitted {2025-01-01 22:31:07} job.started {2025-01-01 22:31:07} job.finished {2025-01-02 20:26:30} job.queue 12 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 $fd } } data.StageHandler {Class ::MD::Stage::Handler Version 1.2 Stages { md-stage-start-31cc84f3-0dae-4b31-a7ef-b93a086c070e {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-31cc84f3-0dae-4b31-a7ef-b93a086c070e Options {-description {This flowchart performs a LAMMPS molecular dynamics simulation with an NPT ensemble at 300 K and 0 atm for 100 ps to equilibrate the pressure (or density) of the active structure. Start with a large enough supercell of your material with a forcefield assigned. This flowchart assigns the simulations variables with the Variables stage, and the LAMMPS stage has four sub-stages: Initialize, Minimize, Initialize Velocities, and NPT. The variables are: tstep = 1 fs The timestep for the dynamics. We recommended 1-2 fs for organic, inorganic, and metallic forcefields, while that for reactive forcefields such as COMB3 and ReaxFF should be 0.2 fs. T = 300 K The temperature for the dynamics P = 0 atm The pressure for the dynamics } -summary {Simple molecular dynamics simulation} -stageid 1 -stdout stdout -master .dialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-stage-variables-f40e6702-faba-4f15-a0eb-94734d1f1b97 {} ::MD::Stage::Variables { Class ::MD::Stage::Variables Version 1.2 Id md-stage-variables-f40e6702-faba-4f15-a0eb-94734d1f1b97 Options {-data {{tstep 0.2 fs} {T 300 K} {P 0 atm}} -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-lammps-stage-041cdb64-0497-4d9c-9131-db43e66c31ee MD::LAMMPS::Batch ::MD::LAMMPS::Stage { Base { Class ::MD::LAMMPS::Stage Version 1.2 Id md-lammps-stage-041cdb64-0497-4d9c-9131-db43e66c31ee Options {-results ::Results -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,connectedFrom {md-stage-variables-f40e6702-faba-4f15-a0eb-94734d1f1b97 out} in,anchor n} myOutput {out,text out out,connectedTo {} out,anchor s} } } Class ::MD::LAMMPS::Stage Version 1.0 StageHandler { Class ::MD::Stage::Handler Version 1.2 Stages { md-stage-start-21350247-3c72-42f2-b959-5ce5712873c3 {} ::MD::Stage::Start { Class ::MD::Stage::Start Version 1.2 Id md-stage-start-21350247-3c72-42f2-b959-5ce5712873c3 Options {-description {Replace this with a description of this flowchart!} -summary {A one-line summary of this flowchart!} -stageid 1 -stdout stdout -master {} -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} } md-lammps-stage-b3da2c6a-62ed-48fd-85d9-37b1e26d011d MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Initialize { Class ::MD::LAMMPS::Stage::Initialize Version 1.2 Id md-lammps-stage-b3da2c6a-62ed-48fd-85d9-37b1e26d011d Options {-architecture GPU -useqeqsm 1 -useqeqreax 1 -nonbondcutoff 9.5 -tailcorrections 1 -kspace_line {} -qeqsmtol 1.0e-6 -qeqreaxtol 1.0e-6 -qeqcombfreq 1 -nonbondmethod PPPM -qeqcombtol 0.01 -nonbondprecision 0.00001 -qeqsmiter 100 -nonbondskin 2.0 -qeqcombwrite 0 -qeqsmfreq 1 -qeqreaxfreq 1 -periodicity {3-d periodic} -useqeqcomb 1 -ff ::fF0 -stageid 1 -stdout stdout -master .flowchartDialog0 -debug 0 -iteration {} -stderr stderr -system {$system} -workingdirectory .} Arrays { myInput {in,text in in,anchor n in,connectedFrom {md-stage-start-21350247-3c72-42f2-b959-5ce5712873c3 out}} myOutput {out,text out out,connectedTo {md-lammps-stage-5a30a76d-2f72-4982-8f8c-dbf1386e799c in} out,anchor s} } } md-lammps-stage-5a222da2-b96f-4047-9aa4-3175dbd4f048 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::NVT { Class ::MD::LAMMPS::Stage::NVT Version 1.2 Id md-lammps-stage-5a222da2-b96f-4047-9aa4-3175dbd4f048 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-lammps-stage-2eafdd9b-db9d-47f2-81e0-3034e020d610 MD::LAMMPS::Batch ::MD::LAMMPS::Stage::Velocities { Class ::MD::LAMMPS::Stage::Velocities Version 1.2 Id md-lammps-stage-2eafdd9b-db9d-47f2-81e0-3034e020d610 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 {} } } } Connections { md-lammps-stage-b3da2c6a-62ed-48fd-85d9-37b1e26d011d,md-lammps-stage-2eafdd9b-db9d-47f2-81e0-3034e020d610 1 md-lammps-stage-2eafdd9b-db9d-47f2-81e0-3034e020d610,md-lammps-stage-5a222da2-b96f-4047-9aa4-3175dbd4f048 1 md-stage-start-21350247-3c72-42f2-b959-5ce5712873c3,md-lammps-stage-b3da2c6a-62ed-48fd-85d9-37b1e26d011d 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-circle1-d2deeb18-673e-4924-8b4a-c49fbe8fc3f2 ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-d2deeb18-673e-4924-8b4a-c49fbe8fc3f2 Options {-height 50 -selected 0 -description {} -fill LightBlue -x 110 -width 50 -y 14 -title Start -stage md-stage-start-21350247-3c72-42f2-b959-5ce5712873c3} } md-flowchart-rectangle-a3701002-9f55-4e2a-85af-ee0c7987a699 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-a3701002-9f55-4e2a-85af-ee0c7987a699 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-2eafdd9b-db9d-47f2-81e0-3034e020d610} } md-flowchart-rectangle-b97d9e40-7c17-4390-8b69-4a2e7f37dac2 ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-b97d9e40-7c17-4390-8b69-4a2e7f37dac2 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-5a222da2-b96f-4047-9aa4-3175dbd4f048} } md-flowchart-oval-8b59b8d2-b959-4b31-bc31-438a18177146 ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-8b59b8d2-b959-4b31-bc31-438a18177146 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-b3da2c6a-62ed-48fd-85d9-37b1e26d011d} } } Connections { md-flowchart-oval-8b59b8d2-b959-4b31-bc31-438a18177146,md-flowchart-rectangle-a3701002-9f55-4e2a-85af-ee0c7987a699 76 md-flowchart-rectangle-a3701002-9f55-4e2a-85af-ee0c7987a699,md-flowchart-rectangle-b97d9e40-7c17-4390-8b69-4a2e7f37dac2 66 md-flowchart-circle1-d2deeb18-673e-4924-8b4a-c49fbe8fc3f2,md-flowchart-oval-8b59b8d2-b959-4b31-bc31-438a18177146 70 } } } } } Connections { md-stage-variables-f40e6702-faba-4f15-a0eb-94734d1f1b97,md-lammps-stage-041cdb64-0497-4d9c-9131-db43e66c31ee 1 md-stage-start-31cc84f3-0dae-4b31-a7ef-b93a086c070e,md-stage-variables-f40e6702-faba-4f15-a0eb-94734d1f1b97 1 } ViewControl-canvas_flowchart { Class ::MDFC::CanvasFlowchart Version 1.2 Background #eff0f1 Steps { md-flowchart-rectangle-1e164f1f-e4fe-401e-a07f-c2bf7f6f9fea ::MDFC::CanvasFlowchart::Rectangle { Class ::MDFC::CanvasFlowchart::Rectangle Version 1.2 Id md-flowchart-rectangle-1e164f1f-e4fe-401e-a07f-c2bf7f6f9fea Options {-height 120 -selected 0 -description {} -fill #e6eb7a -x 112 -width 160 -y 245 -title LAMMPS -stage md-lammps-stage-041cdb64-0497-4d9c-9131-db43e66c31ee} } md-flowchart-oval-553cf7fd-94aa-4c81-bfe0-aaee4dbc2e41 ::MDFC::CanvasFlowchart::Oval { Class ::MDFC::CanvasFlowchart::Oval Version 1.2 Id md-flowchart-oval-553cf7fd-94aa-4c81-bfe0-aaee4dbc2e41 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-f40e6702-faba-4f15-a0eb-94734d1f1b97} } md-flowchart-circle1-26d35721-c304-434a-8200-fc0bb7ea689a ::MDFC::CanvasFlowchart::Circle1 { Class ::MDFC::CanvasFlowchart::Circle1 Version 1.2 Id md-flowchart-circle1-26d35721-c304-434a-8200-fc0bb7ea689a Options {-height 50 -selected 0 -description {} -fill #e6eb7a -x 110 -width 50 -y 14 -title Start -stage md-stage-start-31cc84f3-0dae-4b31-a7ef-b93a086c070e} } } Connections { md-flowchart-oval-553cf7fd-94aa-4c81-bfe0-aaee4dbc2e41,md-flowchart-rectangle-1e164f1f-e4fe-401e-a07f-c2bf7f6f9fea 312 md-flowchart-circle1-26d35721-c304-434a-8200-fc0bb7ea689a,md-flowchart-oval-553cf7fd-94aa-4c81-bfe0-aaee4dbc2e41 316 } } } 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 {0.44626 0.510721 0.623692} Si1 1 -1 8 {} O 0.0 {0.433727 0.50942 0.617603} O1 2 -1 1 {} H 0.0 {0.447251 0.558146 0.633834} H1 3 -1 8 {} O 0.0 {0.454152 0.499502 0.620815} O2 4 -1 1 {} H 0.0 {0.420107 0.571164 0.553456} H2 5 -1 8 {} O 0.0 {0.452458 0.525971 0.623997} O3 6 -1 1 {} H 0.0 {0.457964 0.52733 0.615974} H3 7 -1 8 {} O 0.0 {0.452794 0.484596 0.314468} O4 8 -1 1 {} H 0.0 {0.458406 0.490995 0.310079} H4 9 -1 14 {} Si 0.0 {0.598265 0.428671 0.661313} Si1 10 -1 8 {} O 0.0 {0.58994 0.427359 0.648721} O1 11 -1 1 {} H 0.0 {0.612874 0.4529 0.638476} H1 12 -1 8 {} O 0.0 {0.59524 0.442939 0.666983} O2 13 -1 1 {} H 0.0 {0.587619 0.442299 0.674138} H2 14 -1 8 {} O 0.0 {0.59406 0.419818 0.673878} O3 15 -1 1 {} H 0.0 {0.585622 0.422483 0.678472} H3 16 -1 8 {} O 0.0 {0.613309 0.42911 0.656886} O4 17 -1 1 {} H 0.0 {0.616505 0.438641 0.655141} H4 18 -1 14 {} Si 0.0 {0.514129 0.461131 0.439134} Si1 19 -1 8 {} O 0.0 {0.512226 0.475174 0.433417} O1 20 -1 1 {} H 0.0 {0.518351 0.477599 0.425428} H1 21 -1 8 {} O 0.0 {0.506892 0.449122 0.431324} O2 22 -1 1 {} H 0.0 {0.508467 0.43958 0.435785} H2 23 -1 8 {} O 0.0 {0.529273 0.458099 0.441614} O3 24 -1 1 {} H 0.0 {0.535081 0.465574 0.440712} H3 25 -1 8 {} O 0.0 {0.50678 0.459781 0.452778} O4 26 -1 1 {} H 0.0 {0.497185 0.459509 0.453133} H4 27 -1 14 {} Si 0.0 {0.391948 0.628431 0.569434} Si1 28 -1 8 {} O 0.0 {0.402857 0.617606 0.572973} O1 29 -1 1 {} H 0.0 {0.411464 0.620952 0.570036} H1 30 -1 8 {} O 0.0 {0.380815 0.619239 0.563926} O2 31 -1 1 {} H 0.0 {0.382729 0.612431 0.557698} H2 32 -1 8 {} O 0.0 {0.383556 0.633272 0.588891} O3 33 -1 1 {} H 0.0 {0.376457 0.6265 0.590274} H3 34 -1 8 {} O 0.0 {0.397216 0.636613 0.557325} O4 35 -1 1 {} H 0.0 {0.393821 0.632651 0.548394} H4 36 -1 14 {} Si 0.0 {0.582352 0.390047 0.467449} Si1 37 -1 8 {} O 0.0 {0.585722 0.386701 0.452646} O1 38 -1 1 {} H 0.0 {0.580635 0.392262 0.445782} H1 39 -1 8 {} O 0.0 {0.575509 0.40396 0.466507} O2 40 -1 1 {} H 0.0 {0.581172 0.411011 0.47127} H2 41 -1 8 {} O 0.0 {0.57021 0.380649 0.472991} O3 42 -1 1 {} H 0.0 {0.565628 0.385754 0.480525} H3 43 -1 8 {} O 0.0 {0.595338 0.395033 0.47477} O4 44 -1 1 {} H 0.0 {0.602545 0.400414 0.470908} H4 45 -1 14 {} Si 0.0 {0.581456 0.433782 0.493796} Si1 46 -1 8 {} O 0.0 {0.565484 0.434823 0.495962} O1 47 -1 1 {} H 0.0 {0.563508 0.440809 0.503881} H1 48 -1 8 {} O 0.0 {0.584097 0.427898 0.478621} O2 49 -1 1 {} H 0.0 {0.576783 0.431714 0.472595} H2 50 -1 8 {} O 0.0 {0.588498 0.447526 0.495999} O3 51 -1 1 {} H 0.0 {0.582711 0.454236 0.500906} H3 52 -1 8 {} O 0.0 {0.58867 0.424191 0.503134} O4 53 -1 1 {} H 0.0 {0.598504 0.423006 0.501136} H4 54 -1 14 {} Si 0.0 {0.52704 0.573891 0.39483} Si1 55 -1 8 {} O 0.0 {0.516968 0.575502 0.382276} O1 56 -1 1 {} H 0.0 {0.507321 0.577016 0.38488} H1 57 -1 8 {} O 0.0 {0.53843 0.584386 0.393621} O2 58 -1 1 {} H 0.0 {0.543729 0.585055 0.401991} H2 59 -1 8 {} O 0.0 {0.520407 0.576953 0.408778} O3 60 -1 1 {} H 0.0 {0.521819 0.569301 0.414987} H3 61 -1 8 {} O 0.0 {0.533523 0.559305 0.394583} O4 62 -1 1 {} H 0.0 {0.539929 0.558177 0.386931} H4 63 -1 14 {} Si 0.0 {0.446799 0.666442 0.401008} Si1 64 -1 8 {} O 0.0 {0.452445 0.67976 0.393315} O1 65 -1 1 {} H 0.0 {0.50618 0.675502 0.426516} H1 66 -1 8 {} O 0.0 {0.459026 0.656541 0.4051} O2 67 -1 1 {} H 0.0 {0.48179 0.65477 0.403536} H2 68 -1 8 {} O 0.0 {0.441373 0.651881 0.38726} O3 69 -1 1 {} H 0.0 {0.102006 0.158342 0.589065} H3 70 -1 8 {} O 0.0 {0.448105 0.670453 0.416597} O4 71 -1 1 {} H 0.0 {0.45298 0.679039 0.417403} H4 72 -1 14 {} Si 0.0 {0.462164 0.519872 0.400829} Si1 73 -1 8 {} O 0.0 {0.472601 0.53003 0.405714} O1 74 -1 1 {} H 0.0 {0.481114 0.531068 0.399738} H1 75 -1 8 {} O 0.0 {0.450743 0.529286 0.394729} O2 76 -1 1 {} H 0.0 {0.445453 0.53362 0.402066} H2 77 -1 8 {} O 0.0 {0.466517 0.509282 0.38994} O3 78 -1 1 {} H 0.0 {0.472513 0.502438 0.393299} H3 79 -1 8 {} O 0.0 {0.454503 0.510796 0.41191} O4 80 -1 1 {} H 0.0 {0.458967 0.511129 0.420664} H4 81 -1 14 {} Si 0.0 {0.347401 0.580365 0.576392} Si1 82 -1 8 {} O 0.0 {0.345777 0.579048 0.590199} O1 83 -1 1 {} H 0.0 {0.36176 0.556389 0.587506} H1 84 -1 8 {} O 0.0 {0.357618 0.567757 0.57324} O2 85 -1 1 {} H 0.0 {0.343796 0.566264 0.519107} H2 86 -1 8 {} O 0.0 {0.333224 0.575817 0.571228} O3 87 -1 1 {} H 0.0 {0.330189 0.566867 0.573485} H3 88 -1 8 {} O 0.0 {0.356522 0.600416 0.567878} O4 89 -1 1 {} H 0.0 {0.364974 0.605142 0.569579} H4 90 -1 14 {} Si 0.0 {0.413303 0.357974 0.455521} Si1 91 -1 8 {} O 0.0 {0.404673 0.363757 0.466696} O1 92 -1 1 {} H 0.0 {0.398401 0.370972 0.464237} H1 93 -1 8 {} O 0.0 {0.405512 0.352248 0.445747} O2 94 -1 1 {} H 0.0 {0.478313 0.684438 0.477685} H2 95 -1 8 {} O 0.0 {0.424741 0.366735 0.449743} O3 96 -1 1 {} H 0.0 {0.422748 0.370972 0.441413} H3 97 -1 8 {} O 0.0 {0.471159 0.684044 0.470691} O4 98 -1 1 {} H 0.0 {0.462615 0.684668 0.475065} H4 99 -1 14 {} Si 0.0 {0.508403 0.484843 0.592026} Si1 100 -1 8 {} O 0.0 {0.495884 0.475575 0.590735} O1 101 -1 1 {} H 0.0 {0.49387 0.472481 0.581474} H1 102 -1 8 {} O 0.0 {0.514176 0.488777 0.578149} O2 103 -1 1 {} H 0.0 {0.519607 0.480957 0.574135} H2 104 -1 8 {} O 0.0 {0.507115 0.496163 0.602486} O3 105 -1 1 {} H 0.0 {0.513122 0.503671 0.602418} H3 106 -1 8 {} O 0.0 {0.518702 0.474883 0.598778} O4 107 -1 1 {} H 0.0 {0.523601 0.468865 0.593228} H4 108 -1 14 {} Si 0.0 {0.438589 0.435018 0.598712} Si1 109 -1 8 {} O 0.0 {0.429513 0.447483 0.598448} O1 110 -1 1 {} H 0.0 {0.451884 0.481278 0.621569} H1 111 -1 8 {} O 0.0 {0.44793 0.436951 0.585354} O2 112 -1 1 {} H 0.0 {0.455356 0.430637 0.583465} H2 113 -1 8 {} O 0.0 {0.449913 0.436121 0.609247} O3 114 -1 1 {} H 0.0 {0.457038 0.443311 0.607175} H3 115 -1 8 {} O 0.0 {0.432119 0.421411 0.595549} O4 116 -1 1 {} H 0.0 {0.431075 0.419323 0.585882} H4 117 -1 14 {} Si 0.0 {0.655414 0.420322 0.439605} Si1 118 -1 8 {} O 0.0 {0.664546 0.432116 0.434144} O1 119 -1 1 {} H 0.0 {0.66022 0.436208 0.42688} H1 120 -1 8 {} O 0.0 {0.654438 0.423338 0.454523} O2 121 -1 1 {} H 0.0 {0.622385 0.41469 0.506987} H2 122 -1 8 {} O 0.0 {0.641656 0.422198 0.432936} O3 123 -1 1 {} H 0.0 {0.635682 0.427235 0.438664} H3 124 -1 8 {} O 0.0 {0.661151 0.405709 0.439213} O4 125 -1 1 {} H 0.0 {0.65412 0.399699 0.442351} H4 126 -1 14 {} Si 0.0 {0.616028 0.375427 0.583353} Si1 127 -1 8 {} O 0.0 {0.607804 0.388755 0.584959} O1 128 -1 1 {} H 0.0 {0.619652 0.41707 0.597911} H1 129 -1 8 {} O 0.0 {0.609386 0.367546 0.59521} O2 130 -1 1 {} H 0.0 {0.112894 0.898094 0.0935371} H2 131 -1 8 {} O 0.0 {0.615208 0.370978 0.568351} O3 132 -1 1 {} H 0.0 {0.619509 0.376373 0.561698} H3 133 -1 8 {} O 0.0 {0.631536 0.378208 0.586104} O4 134 -1 1 {} H 0.0 {0.634741 0.375156 0.594614} H4 135 -1 14 {} Si 0.0 {0.562151 0.600657 0.511953} Si1 136 -1 8 {} O 0.0 {0.577393 0.599743 0.507355} O1 137 -1 1 {} H 0.0 {0.582687 0.592709 0.511779} H1 138 -1 8 {} O 0.0 {0.551207 0.610858 0.509033} O2 139 -1 1 {} H 0.0 {0.544576 0.612869 0.515375} H2 140 -1 8 {} O 0.0 {0.555669 0.588246 0.505342} O3 141 -1 1 {} H 0.0 {0.551722 0.59014 0.495949} H3 142 -1 8 {} O 0.0 {0.561179 0.598816 0.527599} O4 143 -1 1 {} H 0.0 {0.549135 0.60964 0.537342} H4 144 -1 14 {} Si 0.0 {0.381221 0.61738 0.339489} Si1 145 -1 8 {} O 0.0 {0.387565 0.611882 0.352787} O1 146 -1 1 {} H 0.0 {0.395305 0.617315 0.355489} H1 147 -1 8 {} O 0.0 {0.386226 0.608131 0.327733} O2 148 -1 1 {} H 0.0 {0.504131 0.672927 0.411893} H2 149 -1 8 {} O 0.0 {0.366296 0.618554 0.344027} O3 150 -1 1 {} H 0.0 {0.364456 0.626615 0.350035} H3 151 -1 8 {} O 0.0 {0.385789 0.632306 0.335691} O4 152 -1 1 {} H 0.0 {0.434036 0.64709 0.338885} H4 153 -1 14 {} Si 0.0 {0.583751 0.373916 0.522003} Si1 154 -1 8 {} O 0.0 {0.576549 0.364054 0.531566} O1 155 -1 1 {} H 0.0 {0.579288 0.366129 0.540911} H1 156 -1 8 {} O 0.0 {0.554441 0.674442 0.62832} O2 157 -1 1 {} H 0.0 {0.558929 0.67454 0.619748} H2 158 -1 8 {} O 0.0 {0.593389 0.367408 0.511318} O3 159 -1 1 {} H 0.0 {0.564577 0.369108 0.606539} H3 160 -1 8 {} O 0.0 {0.571613 0.381367 0.51611} O4 161 -1 1 {} H 0.0 {0.563379 0.377471 0.519678} H4 162 -1 14 {} Si 0.0 {0.388126 0.390383 0.576851} Si1 163 -1 8 {} O 0.0 {0.401851 0.392652 0.584171} O1 164 -1 1 {} H 0.0 {0.402979 0.401744 0.587663} H1 165 -1 8 {} O 0.0 {0.378067 0.402254 0.57887} O2 166 -1 1 {} H 0.0 {0.368734 0.399882 0.582449} H2 167 -1 8 {} O 0.0 {0.389768 0.389675 0.561288} O3 168 -1 1 {} H 0.0 {0.398777 0.391266 0.558531} H3 169 -1 8 {} O 0.0 {0.381978 0.376332 0.581802} O4 170 -1 1 {} H 0.0 {0.371753 0.376026 0.580769} H4 171 -1 14 {} Si 0.0 {0.603389 0.373115 0.422795} Si1 172 -1 8 {} O 0.0 {0.609736 0.359177 0.421707} O1 173 -1 1 {} H 0.0 {0.603112 0.352281 0.42035} H1 174 -1 8 {} O 0.0 {0.597698 0.378834 0.409256} O2 175 -1 1 {} H 0.0 {0.58808 0.380868 0.410938} H2 176 -1 8 {} O 0.0 {0.590888 0.369268 0.431227} O3 177 -1 1 {} H 0.0 {0.591096 0.374941 0.439153} H3 178 -1 8 {} O 0.0 {0.612278 0.384534 0.428105} O4 179 -1 1 {} H 0.0 {0.646367 0.388938 0.472202} H4 180 -1 14 {} Si 0.0 {0.541471 0.639992 0.573646} Si1 181 -1 8 {} O 0.0 {0.52765 0.638404 0.567751} O1 182 -1 1 {} H 0.0 {0.390002 0.451324 0.606485} H1 183 -1 8 {} O 0.0 {0.544641 0.655571 0.573735} O2 184 -1 1 {} H 0.0 {0.54157 0.659721 0.565444} H2 185 -1 8 {} O 0.0 {0.543185 0.633271 0.587864} O3 186 -1 1 {} H 0.0 {0.534712 0.629843 0.59232} H3 187 -1 8 {} O 0.0 {0.551609 0.634153 0.563337} O4 188 -1 1 {} H 0.0 {0.552335 0.617877 0.59162} H4 189 -1 14 {} Si 0.0 {0.637899 0.613147 0.414466} Si1 190 -1 8 {} O 0.0 {0.639867 0.60036 0.422699} O1 191 -1 1 {} H 0.0 {0.630756 0.594387 0.424163} H1 192 -1 8 {} O 0.0 {0.623839 0.618663 0.417895} O2 193 -1 1 {} H 0.0 {0.623569 0.624591 0.425881} H2 194 -1 8 {} O 0.0 {0.647984 0.623733 0.420704} O3 195 -1 1 {} H 0.0 {0.658804 0.62261 0.477798} H3 196 -1 8 {} O 0.0 {0.324364 0.543833 0.46856} O4 197 -1 1 {} H 0.0 {0.332833 0.548747 0.471764} H4 198 -1 14 {} Si 0.0 {0.334251 0.657145 0.548201} Si1 199 -1 8 {} O 0.0 {0.618908 0.64017 0.576317} O1 200 -1 1 {} H 0.0 {0.615058 0.647545 0.581624} H1 201 -1 8 {} O 0.0 {0.620348 0.642009 0.537492} O2 202 -1 1 {} H 0.0 {0.615317 0.661599 0.602187} H2 203 -1 8 {} O 0.0 {0.339619 0.651167 0.533897} O3 204 -1 1 {} H 0.0 {0.334639 0.643194 0.529027} H3 205 -1 8 {} O 0.0 {0.331499 0.643131 0.554789} O4 206 -1 1 {} H 0.0 {0.33981 0.638574 0.557523} H4 207 -1 14 {} Si 0.0 {0.650466 0.647526 0.390014} Si1 208 -1 8 {} O 0.0 {0.650636 0.646099 0.43119} O1 209 -1 1 {} H 0.0 {0.643619 0.642163 0.436251} H1 210 -1 8 {} O 0.0 {0.640292 0.659675 0.388046} O2 211 -1 1 {} H 0.0 {0.633714 0.658351 0.39527} H2 212 -1 8 {} O 0.0 {0.664851 0.654271 0.389404} O3 213 -1 1 {} H 0.0 {0.663765 0.663428 0.386877} H3 214 -1 8 {} O 0.0 {0.645169 0.636488 0.379863} O4 215 -1 1 {} H 0.0 {0.635997 0.637494 0.376972} H4 216 -1 14 {} Si 0.0 {0.342312 0.389416 0.582804} Si1 217 -1 8 {} O 0.0 {0.352994 0.37947 0.576776} O1 218 -1 1 {} H 0.0 {0.352588 0.379103 0.566719} H1 219 -1 8 {} O 0.0 {0.332762 0.393072 0.573644} O2 220 -1 1 {} H 0.0 {0.486601 0.490236 0.642789} H2 221 -1 8 {} O 0.0 {0.586192 0.511369 0.668752} O3 222 -1 1 {} H 0.0 {0.589711 0.502522 0.666439} H3 223 -1 8 {} O 0.0 {0.350542 0.402489 0.58662} O4 224 -1 1 {} H 0.0 {0.351646 0.408875 0.578749} H4 225 -1 14 {} Si 0.0 {0.583689 0.526345 0.445627} Si1 226 -1 8 {} O 0.0 {0.599015 0.528668 0.4409} O1 227 -1 1 {} H 0.0 {0.60526 0.526004 0.447954} H1 228 -1 8 {} O 0.0 {0.582616 0.512545 0.452151} O2 229 -1 1 {} H 0.0 {0.584245 0.504283 0.447649} H2 230 -1 8 {} O 0.0 {0.579352 0.536734 0.45653} O3 231 -1 1 {} H 0.0 {0.585113 0.536577 0.464949} H3 232 -1 8 {} O 0.0 {0.575162 0.52669 0.433179} O4 233 -1 1 {} H 0.0 {0.573604 0.535623 0.428537} H4 234 -1 14 {} Si 0.0 {0.623818 0.504975 0.462288} Si1 235 -1 8 {} O 0.0 {0.62337 0.520287 0.458586} O1 236 -1 1 {} H 0.0 {0.626631 0.525122 0.466512} H1 237 -1 8 {} O 0.0 {0.636748 0.498543 0.45781} O2 238 -1 1 {} H 0.0 {0.637864 0.489723 0.461852} H2 239 -1 8 {} O 0.0 {0.623333 0.504202 0.477767} O3 240 -1 1 {} H 0.0 {0.61542 0.509433 0.480504} H3 241 -1 8 {} O 0.0 {0.612549 0.495666 0.456366} O4 242 -1 1 {} H 0.0 {0.572913 0.578505 0.443208} H4 243 -1 14 {} Si 0.0 {0.602421 0.40306 0.622281} Si1 244 -1 8 {} O 0.0 {0.614636 0.404529 0.630697} O1 245 -1 1 {} H 0.0 {0.625737 0.415682 0.656786} H1 246 -1 8 {} O 0.0 {0.596995 0.388842 0.620014} O2 247 -1 1 {} H 0.0 {0.605122 0.381688 0.623271} H2 248 -1 8 {} O 0.0 {0.59148 0.413325 0.627605} O3 249 -1 1 {} H 0.0 {0.594709 0.417515 0.636507} H3 250 -1 8 {} O 0.0 {0.606446 0.407572 0.607409} O4 251 -1 1 {} H 0.0 {0.604107 0.399998 0.601079} H4 252 -1 14 {} Si 0.0 {0.359734 0.651813 0.505012} Si1 253 -1 8 {} O 0.0 {0.371868 0.647959 0.514134} O1 254 -1 1 {} H 0.0 {0.380343 0.645599 0.508443} H1 255 -1 8 {} O 0.0 {0.349787 0.640373 0.502709} O2 256 -1 1 {} H 0.0 {0.344019 0.637578 0.510682} H2 257 -1 8 {} O 0.0 {0.353144 0.663666 0.512594} O3 258 -1 1 {} H 0.0 {0.350621 0.661695 0.522203} H3 259 -1 8 {} O 0.0 {0.365779 0.655712 0.490768} O4 260 -1 1 {} H 0.0 {0.0748557 0.126381 0.59788} H4 261 -1 14 {} Si 0.0 {0.506445 0.52839 0.390277} Si1 262 -1 8 {} O 0.0 {0.494017 0.537296 0.387926} O1 263 -1 1 {} H 0.0 {0.489955 0.536899 0.378116} H1 264 -1 8 {} O 0.0 {0.501661 0.514027 0.396249} O2 265 -1 1 {} H 0.0 {0.501333 0.514478 0.405784} H2 266 -1 8 {} O 0.0 {0.512857 0.528427 0.37541} O3 267 -1 1 {} H 0.0 {0.513824 0.518853 0.372543} H3 268 -1 8 {} O 0.0 {0.517344 0.536788 0.3985} O4 269 -1 1 {} H 0.0 {0.521307 0.544687 0.394078} H4 270 -1 14 {} Si 0.0 {0.527069 0.363261 0.422512} Si1 271 -1 8 {} O 0.0 {0.514705 0.354519 0.417933} O1 272 -1 1 {} H 0.0 {0.517391 0.345357 0.415247} H1 273 -1 8 {} O 0.0 {0.539072 0.353058 0.421314} O2 274 -1 1 {} H 0.0 {0.547265 0.357748 0.420114} H2 275 -1 8 {} O 0.0 {0.528179 0.375008 0.412391} O3 276 -1 1 {} H 0.0 {0.534197 0.382018 0.415583} H3 277 -1 8 {} O 0.0 {0.524565 0.371176 0.437654} O4 278 -1 1 {} H 0.0 {0.516737 0.376511 0.437381} H4 279 -1 14 {} Si 0.0 {0.484625 0.47982 0.555032} Si1 280 -1 8 {} O 0.0 {0.490631 0.472311 0.542286} O1 281 -1 1 {} H 0.0 {0.500617 0.471633 0.543187} H1 282 -1 8 {} O 0.0 {0.484027 0.469647 0.566651} O2 283 -1 1 {} H 0.0 {0.478793 0.460418 0.564875} H2 284 -1 8 {} O 0.0 {0.493082 0.492936 0.557996} O3 285 -1 1 {} H 0.0 {0.498729 0.492476 0.566196} H3 286 -1 8 {} O 0.0 {0.470037 0.484316 0.551006} O4 287 -1 1 {} H 0.0 {0.463823 0.483793 0.558979} H4 288 -1 14 {} Si 0.0 {0.355323 0.398774 0.421078} Si1 289 -1 8 {} O 0.0 {0.357283 0.413736 0.426721} O1 290 -1 1 {} H 0.0 {0.353731 0.420102 0.42062} H1 291 -1 8 {} O 0.0 {0.357051 0.386834 0.430951} O2 292 -1 1 {} H 0.0 {0.362644 0.388997 0.439193} H2 293 -1 8 {} O 0.0 {0.339655 0.397468 0.417429} O3 294 -1 1 {} H 0.0 {0.335977 0.388643 0.420015} H3 295 -1 8 {} O 0.0 {0.363451 0.393758 0.408453} O4 296 -1 1 {} H 0.0 {0.370888 0.386791 0.410045} H4 297 -1 14 {} Si 0.0 {0.551428 0.484859 0.449938} Si1 298 -1 8 {} O 0.0 {0.563547 0.48449 0.460167} O1 299 -1 1 {} H 0.0 {0.561618 0.486898 0.469545} H1 300 -1 8 {} O 0.0 {0.55269 0.471431 0.441639} O2 301 -1 1 {} H 0.0 {0.562272 0.469439 0.438747} H2 302 -1 8 {} O 0.0 {0.538915 0.4831 0.458529} O3 303 -1 1 {} H 0.0 {0.537021 0.4741 0.462405} H3 304 -1 8 {} O 0.0 {0.55049 0.497355 0.440565} O4 305 -1 1 {} H 0.0 {0.549075 0.506071 0.4456} H4 306 -1 14 {} Si 0.0 {0.332703 0.432982 0.406319} Si1 307 -1 8 {} O 0.0 {0.328145 0.442797 0.393788} O1 308 -1 1 {} H 0.0 {0.3258 0.451906 0.396427} H1 309 -1 8 {} O 0.0 {0.325751 0.419169 0.405713} O2 310 -1 1 {} H 0.0 {0.330643 0.411303 0.409383} H2 311 -1 8 {} O 0.0 {0.347777 0.42937 0.405445} O3 312 -1 1 {} H 0.0 {0.353778 0.437135 0.402191} H3 313 -1 8 {} O 0.0 {0.329879 0.442036 0.418814} O4 314 -1 1 {} H 0.0 {0.327044 0.43667 0.426157} H4 315 -1 14 {} Si 0.0 {0.619542 0.434149 0.357439} Si1 316 -1 8 {} O 0.0 {0.628303 0.445034 0.363816} O1 317 -1 1 {} H 0.0 {0.633373 0.453075 0.357395} H1 318 -1 8 {} O 0.0 {0.62298 0.419249 0.36199} O2 319 -1 1 {} H 0.0 {0.616178 0.412777 0.35816} H2 320 -1 8 {} O 0.0 {0.603871 0.4353 0.35825} O3 321 -1 1 {} H 0.0 {0.599059 0.429864 0.351871} H3 322 -1 8 {} O 0.0 {0.622446 0.433798 0.342508} O4 323 -1 1 {} H 0.0 {0.614312 0.43166 0.336579} H4 324 -1 14 {} Si 0.0 {0.479003 0.684402 0.520178} Si1 325 -1 8 {} O 0.0 {0.500336 0.36287 0.596142} O1 326 -1 1 {} H 0.0 {0.503417 0.354481 0.600176} H1 327 -1 8 {} O 0.0 {0.478357 0.685054 0.50631} O2 328 -1 1 {} H 0.0 {0.490927 0.602976 0.512803} H2 329 -1 8 {} O 0.0 {0.465581 0.390956 0.570155} O3 330 -1 1 {} H 0.0 {0.49298 0.361619 0.579849} H3 331 -1 8 {} O 0.0 {0.494419 0.68258 0.523954} O4 332 -1 1 {} H 0.0 {0.3817 0.640408 0.52755} H4 333 -1 14 {} Si 0.0 {0.366534 0.377268 0.538989} Si1 334 -1 8 {} O 0.0 {0.364569 0.373627 0.523573} O1 335 -1 1 {} H 0.0 {0.588525 0.422344 0.571792} H1 336 -1 8 {} O 0.0 {0.371966 0.391612 0.539343} O2 337 -1 1 {} H 0.0 {0.377877 0.393761 0.54735} H2 338 -1 8 {} O 0.0 {0.353757 0.37347 0.547981} O3 339 -1 1 {} H 0.0 {0.349375 0.364643 0.544799} H3 340 -1 8 {} O 0.0 {0.378062 0.367503 0.540079} O4 341 -1 1 {} H 0.0 {0.387677 0.368554 0.53589} H4 342 -1 14 {} Si 0.0 {0.608792 0.666186 0.40138} Si1 343 -1 8 {} O 0.0 {0.608452 0.664086 0.385914} O1 344 -1 1 {} H 0.0 {0.601084 0.669311 0.381751} H1 345 -1 8 {} O 0.0 {0.594737 0.662713 0.408577} O2 346 -1 1 {} H 0.0 {0.592056 0.653366 0.406666} H2 347 -1 8 {} O 0.0 {0.620156 0.658227 0.408464} O3 348 -1 1 {} H 0.0 {0.61906 0.657072 0.418312} H3 349 -1 8 {} O 0.0 {0.610794 0.682345 0.403435} O4 350 -1 1 {} H 0.0 {0.61012 0.686845 0.394855} H4 351 -1 14 {} Si 0.0 {0.439744 0.46821 0.566788} Si1 352 -1 8 {} O 0.0 {0.447845 0.481624 0.567537} O1 353 -1 1 {} H 0.0 {0.444573 0.487836 0.574671} H1 354 -1 8 {} O 0.0 {0.435798 0.46583 0.581036} O2 355 -1 1 {} H 0.0 {0.431329 0.453973 0.590141} H2 356 -1 8 {} O 0.0 {0.427519 0.470237 0.557451} O3 357 -1 1 {} H 0.0 {0.430605 0.473861 0.54884} H3 358 -1 8 {} O 0.0 {0.449518 0.457507 0.559497} O4 359 -1 1 {} H 0.0 {0.450559 0.457481 0.549885} H4 360 -1 14 {} Si 0.0 {0.312301 0.477903 0.463866} Si1 361 -1 8 {} O 0.0 {0.339377 0.474284 0.48828} O1 362 -1 1 {} H 0.0 {0.347994 0.471661 0.48578} H1 363 -1 8 {} O 0.0 {0.321663 0.48441 0.474103} O2 364 -1 1 {} H 0.0 {0.351042 0.431168 0.452546} H2 365 -1 8 {} O 0.0 {0.670364 0.44406 0.541107} O3 366 -1 1 {} H 0.0 {0.663471 0.438809 0.537437} H3 367 -1 8 {} O 0.0 {0.298717 0.472698 0.470638} O4 368 -1 1 {} H 0.0 {0.301113 0.472057 0.480004} H4 369 -1 14 {} Si 0.0 {0.603727 0.492468 0.399151} Si1 370 -1 8 {} O 0.0 {0.597286 0.495979 0.413462} O1 371 -1 1 {} H 0.0 {0.588137 0.498122 0.412169} H1 372 -1 8 {} O 0.0 {0.614711 0.503104 0.39699} O2 373 -1 1 {} H 0.0 {0.624191 0.500882 0.395722} H2 374 -1 8 {} O 0.0 {0.608593 0.477742 0.402488} O3 375 -1 1 {} H 0.0 {0.602462 0.47266 0.407807} H3 376 -1 8 {} O 0.0 {0.594627 0.493127 0.387249} O4 377 -1 1 {} H 0.0 {0.591593 0.492914 0.377887} H4 378 -1 14 {} Si 0.0 {0.408761 0.544992 0.617074} Si1 379 -1 8 {} O 0.0 {0.628072 0.562587 0.612085} O1 380 -1 1 {} H 0.0 {0.632957 0.55758 0.604983} H1 381 -1 8 {} O 0.0 {0.395026 0.551057 0.611043} O2 382 -1 1 {} H 0.0 {0.330556 0.544991 0.589855} H2 383 -1 8 {} O 0.0 {0.412967 0.549458 0.631626} O3 384 -1 1 {} H 0.0 {0.4225 0.548152 0.632977} H3 385 -1 8 {} O 0.0 {0.421006 0.536174 0.602973} O4 386 -1 1 {} H 0.0 {0.416405 0.537851 0.594597} H4 387 -1 14 {} Si 0.0 {0.320048 0.626961 0.514542} Si1 388 -1 8 {} O 0.0 {0.647249 0.602558 0.507002} O1 389 -1 1 {} H 0.0 {0.639177 0.607382 0.504232} H1 390 -1 8 {} O 0.0 {0.316994 0.635385 0.50406} O2 391 -1 1 {} H 0.0 {0.359278 0.650297 0.48093} H2 392 -1 8 {} O 0.0 {0.334134 0.629375 0.520992} O3 393 -1 1 {} H 0.0 {0.37541 0.583515 0.537494} H3 394 -1 8 {} O 0.0 {0.317322 0.612097 0.511889} O4 395 -1 1 {} H 0.0 {0.325176 0.606469 0.509583} H4 396 -1 14 {} Si 0.0 {0.43532 0.638294 0.38396} Si1 397 -1 8 {} O 0.0 {0.428011 0.627076 0.368344} O1 398 -1 1 {} H 0.0 {0.428601 0.618794 0.372669} H1 399 -1 8 {} O 0.0 {0.417913 0.649695 0.379906} O2 400 -1 1 {} H 0.0 {0.421546 0.657366 0.375366} H2 401 -1 8 {} O 0.0 {0.435168 0.628029 0.395997} O3 402 -1 1 {} H 0.0 {0.444613 0.628291 0.401431} H3 403 -1 8 {} O 0.0 {0.447312 0.636255 0.373032} O4 404 -1 1 {} H 0.0 {0.447366 0.680926 0.385192} H4 405 -1 14 {} Si 0.0 {0.623828 0.519145 0.603133} Si1 406 -1 8 {} O 0.0 {0.405545 0.530241 0.62156} O1 407 -1 1 {} H 0.0 {0.638606 0.439351 0.592821} H1 408 -1 8 {} O 0.0 {0.312653 0.58151 0.589592} O2 409 -1 1 {} H 0.0 {0.621307 0.600865 0.615776} H2 410 -1 8 {} O 0.0 {0.610836 0.519279 0.594224} O3 411 -1 1 {} H 0.0 {0.609642 0.528345 0.590462} H3 412 -1 8 {} O 0.0 {0.631381 0.532209 0.598201} O4 413 -1 1 {} H 0.0 {0.627055 0.556011 0.619026} H4 414 -1 14 {} Si 0.0 {0.658717 0.590206 0.413172} Si1 415 -1 8 {} O 0.0 {0.670274 0.58766 0.402869} O1 416 -1 1 {} H 0.0 {0.669476 0.593292 0.395535} H1 417 -1 8 {} O 0.0 {0.664888 0.588589 0.427531} O2 418 -1 1 {} H 0.0 {0.538172 0.530088 0.686147} H2 419 -1 8 {} O 0.0 {0.565904 0.584282 0.671059} O3 420 -1 1 {} H 0.0 {0.592227 0.57648 0.63118} H3 421 -1 8 {} O 0.0 {0.544605 0.527143 0.69276} O4 422 -1 1 {} H 0.0 {0.5498 0.521098 0.687429} H4 423 -1 14 {} Si 0.0 {0.54378 0.667654 0.537155} Si1 424 -1 8 {} O 0.0 {0.537068 0.677647 0.527522} O1 425 -1 1 {} H 0.0 {0.540597 0.68634 0.528837} H1 426 -1 8 {} O 0.0 {0.542301 0.343921 0.60065} O2 427 -1 1 {} H 0.0 {0.558562 0.669387 0.54083} H2 428 -1 8 {} O 0.0 {0.535187 0.669137 0.549336} O3 429 -1 1 {} H 0.0 {0.525525 0.666712 0.548302} H3 430 -1 8 {} O 0.0 {0.541676 0.654236 0.529175} O4 431 -1 1 {} H 0.0 {0.533282 0.653601 0.524442} H4 432 -1 14 {} Si 0.0 {0.385992 0.570823 0.343327} Si1 433 -1 8 {} O 0.0 {0.382739 0.583032 0.352493} O1 434 -1 1 {} H 0.0 {0.382456 0.591899 0.349018} H1 435 -1 8 {} O 0.0 {0.398932 0.575181 0.335888} O2 436 -1 1 {} H 0.0 {0.40419 0.605065 0.320439} H2 437 -1 8 {} O 0.0 {0.387438 0.557855 0.352198} O3 438 -1 1 {} H 0.0 {0.396197 0.556124 0.356879} H3 439 -1 8 {} O 0.0 {0.37477 0.567837 0.33293} O4 440 -1 1 {} H 0.0 {0.368138 0.575104 0.332144} H4 441 -1 14 {} Si 0.0 {0.315935 0.412136 0.367625} Si1 442 -1 8 {} O 0.0 {0.648384 0.385554 0.46367} O1 443 -1 1 {} H 0.0 {0.324793 0.449148 0.35709} H1 444 -1 8 {} O 0.0 {0.314753 0.425626 0.364901} O2 445 -1 1 {} H 0.0 {0.308631 0.423194 0.543751} H2 446 -1 8 {} O 0.0 {0.311461 0.409997 0.382444} O3 447 -1 1 {} H 0.0 {0.370502 0.39929 0.390921} H3 448 -1 8 {} O 0.0 {0.331055 0.406759 0.365532} O4 449 -1 1 {} H 0.0 {0.337583 0.414024 0.366639} H4 450 -1 14 {} Si 0.0 {0.483693 0.376036 0.418705} Si1 451 -1 8 {} O 0.0 {0.487896 0.389079 0.41603} O1 452 -1 1 {} H 0.0 {0.489594 0.395875 0.396922} H1 453 -1 8 {} O 0.0 {0.489768 0.359076 0.405984} O2 454 -1 1 {} H 0.0 {0.492288 0.363918 0.397079} H2 455 -1 8 {} O 0.0 {0.488913 0.372625 0.43334} O3 456 -1 1 {} H 0.0 {0.484317 0.378481 0.440223} H3 457 -1 8 {} O 0.0 {0.467657 0.377454 0.420989} O4 458 -1 1 {} H 0.0 {0.465199 0.383791 0.428507} H4 459 -1 14 {} Si 0.0 {0.394792 0.702636 0.404646} Si1 460 -1 8 {} O 0.0 {0.396574 0.700763 0.389728} O1 461 -1 1 {} H 0.0 {0.394701 0.692964 0.383725} H1 462 -1 8 {} O 0.0 {0.383133 0.696172 0.408077} O2 463 -1 1 {} H 0.0 {0.191131 0.352724 0.930409} H2 464 -1 8 {} O 0.0 {0.407503 0.697058 0.412389} O3 465 -1 1 {} H 0.0 {0.385131 0.595254 0.436588} H3 466 -1 8 {} O 0.0 {0.166412 0.337037 0.923839} O4 467 -1 1 {} H 0.0 {0.165869 0.328471 0.928142} H4 468 -1 14 {} Si 0.0 {0.375294 0.648996 0.579325} Si1 469 -1 8 {} O 0.0 {0.385989 0.658462 0.573802} O1 470 -1 1 {} H 0.0 {0.387441 0.657288 0.564324} H1 471 -1 8 {} O 0.0 {0.468766 0.389972 0.517811} O2 472 -1 1 {} H 0.0 {0.476432 0.386164 0.513696} H2 473 -1 8 {} O 0.0 {0.452776 0.365328 0.6115} O3 474 -1 1 {} H 0.0 {0.456186 0.365658 0.602581} H3 475 -1 8 {} O 0.0 {0.366028 0.645545 0.568148} O4 476 -1 1 {} H 0.0 {0.365994 0.635663 0.565751} H4 477 -1 14 {} Si 0.0 {0.428066 0.60255 0.283469} Si1 478 -1 8 {} O 0.0 {0.4439 0.603267 0.282041} O1 479 -1 1 {} H 0.0 {0.481755 0.689619 0.360068} H1 480 -1 8 {} O 0.0 {0.42097 0.616808 0.28629} O2 481 -1 1 {} H 0.0 {0.414962 0.616178 0.294514} H2 482 -1 8 {} O 0.0 {0.420122 0.593164 0.273845} O3 483 -1 1 {} H 0.0 {0.420492 0.58357 0.276018} H3 484 -1 8 {} O 0.0 {0.113289 0.56488 0.812213} O4 485 -1 1 {} H 0.0 {0.44573 0.542601 0.629687} H4 486 -1 14 {} Si 0.0 {0.390537 0.678314 0.471569} Si1 487 -1 8 {} O 0.0 {0.405513 0.680592 0.47406} O1 488 -1 1 {} H 0.0 {0.409797 0.685775 0.466453} H1 489 -1 8 {} O 0.0 {0.383552 0.690285 0.478322} O2 490 -1 1 {} H 0.0 {0.401659 0.623459 0.450565} H2 491 -1 8 {} O 0.0 {0.386326 0.675358 0.457409} O3 492 -1 1 {} H 0.0 {0.388974 0.667388 0.452363} H3 493 -1 8 {} O 0.0 {0.387454 0.665534 0.47953} O4 494 -1 1 {} H 0.0 {0.37905 0.663592 0.485531} H4 495 -1 14 {} Si 0.0 {0.620163 0.652243 0.620764} Si1 496 -1 8 {} O 0.0 {0.306262 0.602083 0.573807} O1 497 -1 1 {} H 0.0 {0.314559 0.604065 0.569226} H1 498 -1 8 {} O 0.0 {0.606314 0.655104 0.626409} O2 499 -1 1 {} H 0.0 {0.359623 0.654183 0.598379} H2 500 -1 8 {} O 0.0 {0.623331 0.658679 0.607099} O3 501 -1 1 {} H 0.0 {0.619104 0.634672 0.542992} H3 502 -1 8 {} O 0.0 {0.591208 0.656958 0.591047} O4 503 -1 1 {} H 0.0 {0.617993 0.638661 0.528853} H4 504 -1 14 {} Si 0.0 {0.652036 0.51629 0.426551} Si1 505 -1 8 {} O 0.0 {0.651317 0.50099 0.423283} O1 506 -1 1 {} H 0.0 {0.645581 0.499693 0.415497} H1 507 -1 8 {} O 0.0 {0.6551 0.517344 0.441705} O2 508 -1 1 {} H 0.0 {0.649148 0.511657 0.447027} H2 509 -1 8 {} O 0.0 {0.66601 0.521169 0.42035} O3 510 -1 1 {} H 0.0 {0.671596 0.514024 0.418364} H3 511 -1 8 {} O 0.0 {0.638928 0.522916 0.421356} O4 512 -1 1 {} H 0.0 {0.663277 0.535034 0.447485} H4 513 -1 14 {} Si 0.0 {0.570734 0.637342 0.330834} Si1 514 -1 8 {} O 0.0 {0.557313 0.630873 0.325855} O1 515 -1 1 {} H 0.0 {0.549477 0.63656 0.327837} H1 516 -1 8 {} O 0.0 {0.569442 0.652969 0.330845} O2 517 -1 1 {} H 0.0 {0.569206 0.658562 0.339162} H2 518 -1 8 {} O 0.0 {0.572778 0.635044 0.346408} O3 519 -1 1 {} H 0.0 {0.544065 0.650155 0.352214} H3 520 -1 8 {} O 0.0 {0.582378 0.631675 0.322204} O4 521 -1 1 {} H 0.0 {0.537815 0.607159 0.328761} H4 522 -1 14 {} Si 0.0 {0.439597 0.342713 0.387824} Si1 523 -1 8 {} O 0.0 {0.440522 0.329356 0.391506} O1 524 -1 1 {} H 0.0 {0.403262 0.353661 0.371356} H1 525 -1 8 {} O 0.0 {0.426283 0.666339 0.401494} O2 526 -1 1 {} H 0.0 {0.424436 0.659485 0.394836} H2 527 -1 8 {} O 0.0 {0.104638 0.166756 0.584664} O3 528 -1 1 {} H 0.0 {0.447177 0.352855 0.396559} H3 529 -1 8 {} O 0.0 {0.387988 0.682062 0.371968} O4 530 -1 1 {} H 0.0 {0.378519 0.603652 0.323886} H4 531 -1 14 {} Si 0.0 {0.528619 0.516677 0.465033} Si1 532 -1 8 {} O 0.0 {0.517586 0.516783 0.452841} O1 533 -1 1 {} H 0.0 {0.517623 0.525912 0.447883} H1 534 -1 8 {} O 0.0 {0.529114 0.504623 0.47494} O2 535 -1 1 {} H 0.0 {0.530687 0.495988 0.469766} H2 536 -1 8 {} O 0.0 {0.542757 0.517235 0.458804} O3 537 -1 1 {} H 0.0 {0.545184 0.526977 0.456227} H3 538 -1 8 {} O 0.0 {0.524715 0.528939 0.473572} O4 539 -1 1 {} H 0.0 {0.528984 0.538048 0.473842} H4 540 -1 14 {} Si 0.0 {0.32949 0.539073 0.569902} Si1 541 -1 8 {} O 0.0 {0.335425 0.525343 0.575275} O1 542 -1 1 {} H 0.0 {0.344091 0.524158 0.571346} H1 543 -1 8 {} O 0.0 {0.317184 0.534161 0.561542} O2 544 -1 1 {} H 0.0 {0.330324 0.613105 0.623296} H2 545 -1 8 {} O 0.0 {0.326759 0.548223 0.581867} O3 546 -1 1 {} H 0.0 {0.345363 0.527596 0.605687} H3 547 -1 8 {} O 0.0 {0.341059 0.545403 0.562093} O4 548 -1 1 {} H 0.0 {0.415452 0.551248 0.578321} H4 549 -1 14 {} Si 0.0 {0.343112 0.512484 0.466566} Si1 550 -1 8 {} O 0.0 {0.329561 0.513211 0.460122} O1 551 -1 1 {} H 0.0 {0.329848 0.515052 0.450387} H1 552 -1 8 {} O 0.0 {0.349357 0.493333 0.469742} O2 553 -1 1 {} H 0.0 {0.348207 0.48907 0.461061} H2 554 -1 8 {} O 0.0 {0.354831 0.520188 0.459506} O3 555 -1 1 {} H 0.0 {0.360182 0.513441 0.454182} H3 556 -1 8 {} O 0.0 {0.341308 0.520448 0.479718} O4 557 -1 1 {} H 0.0 {0.335929 0.515488 0.485949} H4 558 -1 14 {} Si 0.0 {0.3706 0.583698 0.388392} Si1 559 -1 8 {} O 0.0 {0.381495 0.572832 0.387614} O1 560 -1 1 {} H 0.0 {0.361634 0.598831 0.331485} H1 561 -1 8 {} O 0.0 {0.372792 0.587409 0.404044} O2 562 -1 1 {} H 0.0 {0.358629 0.57843 0.419007} H2 563 -1 8 {} O 0.0 {0.37622 0.593957 0.378046} O3 564 -1 1 {} H 0.0 {0.380463 0.589835 0.370273} H3 565 -1 8 {} O 0.0 {0.356282 0.578549 0.383316} O4 566 -1 1 {} H 0.0 {0.378611 0.594685 0.405337} H4 567 -1 14 {} Si 0.0 {0.453549 0.422266 0.651888} Si1 568 -1 8 {} O 0.0 {0.443292 0.415608 0.641709} O1 569 -1 1 {} H 0.0 {0.509987 0.352508 0.621101} H1 570 -1 8 {} O 0.0 {0.531103 0.390786 0.340062} O2 571 -1 1 {} H 0.0 {0.414489 0.38363 0.594658} H2 572 -1 8 {} O 0.0 {0.467532 0.414624 0.652263} O3 573 -1 1 {} H 0.0 {0.468095 0.408026 0.645007} H3 574 -1 8 {} O 0.0 {0.419505 0.360005 0.396684} O4 575 -1 1 {} H 0.0 {0.409782 0.364734 0.398489} H4 576 -1 14 {} Si 0.0 {0.455605 0.470663 0.413206} Si1 577 -1 8 {} O 0.0 {0.449298 0.456823 0.411344} O1 578 -1 1 {} H 0.0 {0.455334 0.449902 0.407764} H1 579 -1 8 {} O 0.0 {0.47138 0.472292 0.412186} O2 580 -1 1 {} H 0.0 {0.474977 0.478514 0.419281} H2 581 -1 8 {} O 0.0 {0.450183 0.481246 0.40256} O3 582 -1 1 {} H 0.0 {0.450368 0.490591 0.405848} H3 583 -1 8 {} O 0.0 {0.451499 0.475592 0.428089} O4 584 -1 1 {} H 0.0 {0.441377 0.477366 0.428986} H4 585 -1 14 {} Si 0.0 {0.578174 0.602766 0.636575} Si1 586 -1 8 {} O 0.0 {0.570966 0.590818 0.643304} O1 587 -1 1 {} H 0.0 {0.565621 0.589341 0.662906} H1 588 -1 8 {} O 0.0 {0.568444 0.608103 0.62605} O2 589 -1 1 {} H 0.0 {0.574215 0.606284 0.609289} H2 590 -1 8 {} O 0.0 {0.577354 0.616639 0.644384} O3 591 -1 1 {} H 0.0 {0.582193 0.624531 0.639918} H3 592 -1 8 {} O 0.0 {0.590968 0.597787 0.628856} O4 593 -1 1 {} H 0.0 {0.544213 0.636192 0.652803} H4 594 -1 14 {} Si 0.0 {0.459784 0.487999 0.356024} Si1 595 -1 8 {} O 0.0 {0.454504 0.500864 0.363586} O1 596 -1 1 {} H 0.0 {0.459461 0.502855 0.371734} H1 597 -1 8 {} O 0.0 {0.474669 0.492557 0.354311} O2 598 -1 1 {} H 0.0 {0.476327 0.49592 0.344908} H2 599 -1 8 {} O 0.0 {0.46047 0.4745 0.364965} O3 600 -1 1 {} H 0.0 {0.45336 0.473602 0.371281} H3 601 -1 8 {} O 0.0 {0.451996 0.483208 0.343915} O4 602 -1 1 {} H 0.0 {0.447904 0.474109 0.343193} H4 603 -1 14 {} Si 0.0 {0.610586 0.643193 0.443707} Si1 604 -1 8 {} O 0.0 {0.612241 0.65768 0.437515} O1 605 -1 1 {} H 0.0 {0.6044 0.660564 0.433067} H1 606 -1 8 {} O 0.0 {0.62358 0.634422 0.443427} O2 607 -1 1 {} H 0.0 {0.628887 0.635854 0.451661} H2 608 -1 8 {} O 0.0 {0.606781 0.644632 0.458717} O3 609 -1 1 {} H 0.0 {0.599403 0.638725 0.461446} H3 610 -1 8 {} O 0.0 {0.597797 0.636608 0.437887} O4 611 -1 1 {} H 0.0 {0.596974 0.626978 0.439783} H4 612 -1 14 {} Si 0.0 {0.448799 0.558833 0.416432} Si1 613 -1 8 {} O 0.0 {0.453768 0.581259 0.421521} O1 614 -1 1 {} H 0.0 {0.451362 0.590621 0.418797} H1 615 -1 8 {} O 0.0 {0.448403 0.563662 0.401871} O2 616 -1 1 {} H 0.0 {0.440268 0.567715 0.398395} H2 617 -1 8 {} O 0.0 {0.463693 0.55238 0.418873} O3 618 -1 1 {} H 0.0 {0.464316 0.543924 0.413309} H3 619 -1 8 {} O 0.0 {0.44048 0.545712 0.415075} O4 620 -1 1 {} H 0.0 {0.430633 0.547126 0.415915} H4 621 -1 14 {} Si 0.0 {0.558335 0.595759 0.428844} Si1 622 -1 8 {} O 0.0 {0.574155 0.597641 0.427765} O1 623 -1 1 {} H 0.0 {0.576699 0.600913 0.418869} H1 624 -1 8 {} O 0.0 {0.551712 0.610657 0.427869} O2 625 -1 1 {} H 0.0 {0.543001 0.610422 0.424636} H2 626 -1 8 {} O 0.0 {0.554165 0.585919 0.41789} O3 627 -1 1 {} H 0.0 {0.560235 0.57926 0.413795} H3 628 -1 8 {} O 0.0 {0.554268 0.591926 0.443188} O4 629 -1 1 {} H 0.0 {0.559751 0.597626 0.450386} H4 630 -1 14 {} Si 0.0 {0.338459 0.464715 0.357055} Si1 631 -1 8 {} O 0.0 {0.334232 0.449831 0.354975} O1 632 -1 1 {} H 0.0 {0.429641 0.378528 0.356615} H1 633 -1 8 {} O 0.0 {0.330676 0.474772 0.348305} O2 634 -1 1 {} H 0.0 {0.330665 0.484076 0.352289} H2 635 -1 8 {} O 0.0 {0.336435 0.469262 0.371554} O3 636 -1 1 {} H 0.0 {0.340184 0.478138 0.373658} H3 637 -1 8 {} O 0.0 {0.353806 0.465585 0.354714} O4 638 -1 1 {} H 0.0 {0.358193 0.457347 0.357784} H4 639 -1 14 {} Si 0.0 {0.453335 0.373996 0.567768} Si1 640 -1 8 {} O 0.0 {0.461543 0.385609 0.553082} O1 641 -1 1 {} H 0.0 {0.453804 0.39084 0.549526} H1 642 -1 8 {} O 0.0 {0.462108 0.365915 0.578235} O2 643 -1 1 {} H 0.0 {0.451984 0.375161 0.613863} H2 644 -1 8 {} O 0.0 {0.451024 0.361324 0.558383} O3 645 -1 1 {} H 0.0 {0.467662 0.39806 0.512229} H3 646 -1 8 {} O 0.0 {0.440243 0.379903 0.575051} O4 647 -1 1 {} H 0.0 {0.385397 0.465283 0.614974} H4 648 -1 14 {} Si 0.0 {0.471355 0.599838 0.312884} Si1 649 -1 8 {} O 0.0 {0.486702 0.603081 0.312064} O1 650 -1 1 {} H 0.0 {0.489261 0.608561 0.319452} H1 651 -1 8 {} O 0.0 {0.462328 0.609815 0.305088} O2 652 -1 1 {} H 0.0 {0.610818 0.556697 0.353649} H2 653 -1 8 {} O 0.0 {0.638442 0.511011 0.56093} O3 654 -1 1 {} H 0.0 {0.630834 0.511532 0.555163} H3 655 -1 8 {} O 0.0 {0.46738 0.601692 0.327514} O4 656 -1 1 {} H 0.0 {0.461286 0.59462 0.330253} H4 657 -1 14 {} Si 0.0 {0.333178 0.478973 0.409032} Si1 658 -1 8 {} O 0.0 {0.32723 0.493563 0.408502} O1 659 -1 1 {} H 0.0 {0.326026 0.49739 0.399332} H1 660 -1 8 {} O 0.0 {0.346708 0.481498 0.402695} O2 661 -1 1 {} H 0.0 {0.355303 0.488699 0.414942} H2 662 -1 8 {} O 0.0 {0.335185 0.473753 0.423266} O3 663 -1 1 {} H 0.0 {0.625484 0.474387 0.406312} H3 664 -1 8 {} O 0.0 {0.324127 0.47137 0.398803} O4 665 -1 1 {} H 0.0 {0.326702 0.473239 0.389136} H4 666 -1 14 {} Si 0.0 {0.414778 0.42038 0.383903} Si1 667 -1 8 {} O 0.0 {0.427672 0.427297 0.389409} O1 668 -1 1 {} H 0.0 {0.427781 0.430122 0.398758} H1 669 -1 8 {} O 0.0 {0.414738 0.420291 0.368294} O2 670 -1 1 {} H 0.0 {0.423783 0.421209 0.363902} H2 671 -1 8 {} O 0.0 {0.41424 0.406149 0.39064} O3 672 -1 1 {} H 0.0 {0.421543 0.400288 0.387385} H3 673 -1 8 {} O 0.0 {0.401254 0.427805 0.386931} O4 674 -1 1 {} H 0.0 {0.394345 0.428271 0.380517} H4 675 -1 14 {} Si 0.0 {0.641657 0.381675 0.540528} Si1 676 -1 8 {} O 0.0 {0.639328 0.369133 0.53115} O1 677 -1 1 {} H 0.0 {0.638091 0.372208 0.521747} H1 678 -1 8 {} O 0.0 {0.653523 0.38032 0.550836} O2 679 -1 1 {} H 0.0 {0.596877 0.36714 0.561151} H2 680 -1 8 {} O 0.0 {0.645413 0.393172 0.530448} O3 681 -1 1 {} H 0.0 {0.638158 0.394683 0.523657} H3 682 -1 8 {} O 0.0 {0.629597 0.387282 0.548264} O4 683 -1 1 {} H 0.0 {0.625422 0.39468 0.542807} H4 684 -1 14 {} Si 0.0 {0.591751 0.470269 0.354349} Si1 685 -1 8 {} O 0.0 {0.60555 0.473617 0.34739} O1 686 -1 1 {} H 0.0 {0.60369 0.480114 0.340782} H1 687 -1 8 {} O 0.0 {0.580716 0.462481 0.345635} O2 688 -1 1 {} H 0.0 {0.571872 0.464011 0.348639} H2 689 -1 8 {} O 0.0 {0.595003 0.460974 0.36651} O3 690 -1 1 {} H 0.0 {0.600559 0.453545 0.363593} H3 691 -1 8 {} O 0.0 {0.585488 0.483675 0.359783} O4 692 -1 1 {} H 0.0 {0.579054 0.482345 0.367121} H4 693 -1 14 {} Si 0.0 {0.644842 0.597438 0.465099} Si1 694 -1 8 {} O 0.0 {0.652519 0.595459 0.451892} O1 695 -1 1 {} H 0.0 {0.655488 0.593825 0.442262} H1 696 -1 8 {} O 0.0 {0.640862 0.584384 0.472158} O2 697 -1 1 {} H 0.0 {0.643186 0.576005 0.4686} H2 698 -1 8 {} O 0.0 {0.653562 0.605932 0.475522} O3 699 -1 1 {} H 0.0 {0.652977 0.602367 0.48463} H3 700 -1 8 {} O 0.0 {0.632322 0.604951 0.459964} O4 701 -1 1 {} H 0.0 {0.63126 0.613864 0.464301} H4 702 -1 14 {} Si 0.0 {0.453217 0.39909 0.483025} Si1 703 -1 8 {} O 0.0 {0.464576 0.391754 0.474034} O1 704 -1 1 {} H 0.0 {0.472253 0.38981 0.479607} H1 705 -1 8 {} O 0.0 {0.446637 0.409487 0.474141} O2 706 -1 1 {} H 0.0 {0.445945 0.406957 0.464305} H2 707 -1 8 {} O 0.0 {0.440911 0.388681 0.486538} O3 708 -1 1 {} H 0.0 {0.436374 0.39102 0.494677} H3 709 -1 8 {} O 0.0 {0.45854 0.405211 0.496068} O4 710 -1 1 {} H 0.0 {0.465048 0.41244 0.495912} H4 711 -1 14 {} Si 0.0 {0.5235 0.532559 0.610414} Si1 712 -1 8 {} O 0.0 {0.523498 0.526435 0.625797} O1 713 -1 1 {} H 0.0 {0.528704 0.531903 0.631672} H1 714 -1 8 {} O 0.0 {0.521945 0.520058 0.600832} O2 715 -1 1 {} H 0.0 {0.527371 0.520145 0.592584} H2 716 -1 8 {} O 0.0 {0.510632 0.541809 0.610238} O3 717 -1 1 {} H 0.0 {0.503194 0.537576 0.605107} H3 718 -1 8 {} O 0.0 {0.537917 0.537905 0.610023} O4 719 -1 1 {} H 0.0 {0.538828 0.546605 0.614894} H4 720 -1 14 {} Si 0.0 {0.596559 0.545519 0.576745} Si1 721 -1 8 {} O 0.0 {0.582376 0.540579 0.575588} O1 722 -1 1 {} H 0.0 {0.574793 0.545384 0.570446} H1 723 -1 8 {} O 0.0 {0.597209 0.559771 0.570921} O2 724 -1 1 {} H 0.0 {0.596698 0.566145 0.55351} H2 725 -1 8 {} O 0.0 {0.602052 0.546625 0.591115} O3 726 -1 1 {} H 0.0 {0.596181 0.551752 0.597256} H3 727 -1 8 {} O 0.0 {0.607491 0.539686 0.567124} O4 728 -1 1 {} H 0.0 {0.610672 0.545113 0.559596} H4 729 -1 14 {} Si 0.0 {0.53801 0.41007 0.372672} Si1 730 -1 8 {} O 0.0 {0.526771 0.408832 0.361679} O1 731 -1 1 {} H 0.0 {0.518806 0.404083 0.364982} H1 732 -1 8 {} O 0.0 {0.837318 0.112614 0.480173} O2 733 -1 1 {} H 0.0 {0.84445 0.118251 0.478397} H2 734 -1 8 {} O 0.0 {0.550966 0.403114 0.366252} O3 735 -1 1 {} H 0.0 {0.454444 0.403537 0.621079} H3 736 -1 8 {} O 0.0 {0.512188 0.346517 0.613863} O4 737 -1 1 {} H 0.0 {0.521571 0.347893 0.611896} H4 738 -1 14 {} Si 0.0 {0.31228 0.453651 0.471052} Si1 739 -1 8 {} O 0.0 {0.321014 0.441948 0.465186} O1 740 -1 1 {} H 0.0 {0.647755 0.387469 0.579989} H1 741 -1 8 {} O 0.0 {0.654801 0.421261 0.527723} O2 742 -1 1 {} H 0.0 {0.374829 0.457035 0.605488} H2 743 -1 8 {} O 0.0 {0.315783 0.4583 0.485484} O3 744 -1 1 {} H 0.0 {0.323463 0.464189 0.485691} H3 745 -1 8 {} O 0.0 {0.31792 0.46413 0.460601} O4 746 -1 1 {} H 0.0 {0.308171 0.434868 0.51676} H4 747 -1 14 {} Si 0.0 {0.35379 0.602513 0.524928} Si1 748 -1 8 {} O 0.0 {0.367958 0.597017 0.522142} O1 749 -1 1 {} H 0.0 {0.393353 0.609838 0.507238} H1 750 -1 8 {} O 0.0 {0.352561 0.616105 0.532466} O2 751 -1 1 {} H 0.0 {0.344491 0.621836 0.528019} H2 752 -1 8 {} O 0.0 {0.344113 0.602732 0.51299} O3 753 -1 1 {} H 0.0 {0.343185 0.595 0.506492} H3 754 -1 8 {} O 0.0 {0.344623 0.592963 0.534074} O4 755 -1 1 {} H 0.0 {0.345412 0.583801 0.530459} H4 756 -1 14 {} Si 0.0 {0.466901 0.609848 0.630067} Si1 757 -1 8 {} O 0.0 {0.47998 0.604553 0.62336} O1 758 -1 1 {} H 0.0 {0.479894 0.59496 0.623091} H1 759 -1 8 {} O 0.0 {0.463934 0.598141 0.63995} O2 760 -1 1 {} H 0.0 {0.455951 0.583172 0.584475} H2 761 -1 8 {} O 0.0 {0.47027 0.62255 0.63707} O3 762 -1 1 {} H 0.0 {0.0843826 0.141641 0.59549} H3 763 -1 8 {} O 0.0 {0.456227 0.610444 0.618743} O4 764 -1 1 {} H 0.0 {0.460339 0.612969 0.610427} H4 765 -1 14 {} Si 0.0 {0.541433 0.547257 0.657115} Si1 766 -1 8 {} O 0.0 {0.539891 0.563102 0.656682} O1 767 -1 1 {} H 0.0 {0.54219 0.566759 0.647327} H1 768 -1 8 {} O 0.0 {0.556587 0.543248 0.659484} O2 769 -1 1 {} H 0.0 {0.558252 0.534081 0.657135} H2 770 -1 8 {} O 0.0 {0.531134 0.540043 0.66731} O3 771 -1 1 {} H 0.0 {0.530063 0.53078 0.665423} H3 772 -1 8 {} O 0.0 {0.539283 0.541514 0.642791} O4 773 -1 1 {} H 0.0 {0.615617 0.545253 0.641705} H4 774 -1 14 {} Si 0.0 {0.622331 0.467031 0.653231} Si1 775 -1 8 {} O 0.0 {0.621529 0.454352 0.64437} O1 776 -1 1 {} H 0.0 {0.593443 0.211327 0.702719} H1 777 -1 8 {} O 0.0 {0.608317 0.46751 0.661744} O2 778 -1 1 {} H 0.0 {0.585047 0.540775 0.642384} H2 779 -1 8 {} O 0.0 {0.634456 0.467071 0.662917} O3 780 -1 1 {} H 0.0 {0.56869 0.434743 0.676614} H3 781 -1 8 {} O 0.0 {0.622112 0.478501 0.643364} O4 782 -1 1 {} H 0.0 {0.612228 0.479697 0.63825} H4 783 -1 14 {} Si 0.0 {0.40381 0.518568 0.437676} Si1 784 -1 8 {} O 0.0 {0.395203 0.514583 0.450602} O1 785 -1 1 {} H 0.0 {0.387971 0.50773 0.44886} H1 786 -1 8 {} O 0.0 {0.406847 0.534273 0.438765} O2 787 -1 1 {} H 0.0 {0.401449 0.53841 0.445797} H2 788 -1 8 {} O 0.0 {0.416811 0.510289 0.438816} O3 789 -1 1 {} H 0.0 {0.417383 0.505497 0.44737} H3 790 -1 8 {} O 0.0 {0.396007 0.513249 0.424899} O4 791 -1 1 {} H 0.0 {0.400035 0.504829 0.42061} H4 792 -1 14 {} Si 0.0 {0.443696 0.384556 0.39545} Si1 793 -1 8 {} O 0.0 {0.447821 0.369776 0.399894} O1 794 -1 1 {} H 0.0 {0.454241 0.369541 0.407822} H1 795 -1 8 {} O 0.0 {0.431678 0.385438 0.384502} O2 796 -1 1 {} H 0.0 {0.435618 0.383566 0.374996} H2 797 -1 8 {} O 0.0 {0.439261 0.39092 0.409034} O3 798 -1 1 {} H 0.0 {0.446846 0.393273 0.414606} H3 799 -1 8 {} O 0.0 {0.454705 0.394126 0.389262} O4 800 -1 1 {} H 0.0 {0.452227 0.399339 0.381} H4 801 -1 14 {} Si 0.0 {0.609087 0.585948 0.588213} Si1 802 -1 8 {} O 0.0 {0.594215 0.583199 0.593021} O1 803 -1 1 {} H 0.0 {0.595625 0.603738 0.62263} H1 804 -1 8 {} O 0.0 {0.609009 0.599737 0.582614} O2 805 -1 1 {} H 0.0 {0.614001 0.615315 0.592843} H2 806 -1 8 {} O 0.0 {0.615837 0.585749 0.602414} O3 807 -1 1 {} H 0.0 {0.619892 0.576612 0.604713} H3 808 -1 8 {} O 0.0 {0.615739 0.575949 0.579468} O4 809 -1 1 {} H 0.0 {0.604715 0.566578 0.574713} H4 810 -1 14 {} Si 0.0 {0.40701 0.378814 0.337559} Si1 811 -1 8 {} O 0.0 {0.393667 0.38651 0.335605} O1 812 -1 1 {} H 0.0 {0.393006 0.392751 0.328167} H1 813 -1 8 {} O 0.0 {0.416823 0.379189 0.324942} O2 814 -1 1 {} H 0.0 {0.419998 0.38836 0.323302} H2 815 -1 8 {} O 0.0 {0.413081 0.384472 0.350797} O3 816 -1 1 {} H 0.0 {0.430986 0.367148 0.325712} H3 817 -1 8 {} O 0.0 {0.402663 0.364523 0.342306} O4 818 -1 1 {} H 0.0 {0.400279 0.363813 0.351832} H4 819 -1 14 {} Si 0.0 {0.455772 0.556871 0.309996} Si1 820 -1 8 {} O 0.0 {0.459767 0.542971 0.303193} O1 821 -1 1 {} H 0.0 {0.468553 0.540582 0.307326} H1 822 -1 8 {} O 0.0 {0.460242 0.566353 0.297942} O2 823 -1 1 {} H 0.0 {0.508805 0.588957 0.648318} H2 824 -1 8 {} O 0.0 {0.504705 0.564237 0.320274} O3 825 -1 1 {} H 0.0 {0.511836 0.568514 0.324641} H3 826 -1 8 {} O 0.0 {0.448332 0.566654 0.327746} O4 827 -1 1 {} H 0.0 {0.455646 0.565677 0.333877} H4 828 -1 14 {} Si 0.0 {0.388846 0.488711 0.559775} Si1 829 -1 8 {} O 0.0 {0.401379 0.497552 0.558236} O1 830 -1 1 {} H 0.0 {0.404823 0.50044 0.571013} H1 831 -1 8 {} O 0.0 {0.376506 0.495796 0.567328} O2 832 -1 1 {} H 0.0 {0.367977 0.492251 0.564093} H2 833 -1 8 {} O 0.0 {0.384462 0.485264 0.544883} O3 834 -1 1 {} H 0.0 {0.390171 0.490072 0.5384} H3 835 -1 8 {} O 0.0 {0.39354 0.476004 0.567866} O4 836 -1 1 {} H 0.0 {0.400771 0.478245 0.574602} H4 837 -1 14 {} Si 0.0 {0.614877 0.434053 0.454544} Si1 838 -1 8 {} O 0.0 {0.62053 0.441118 0.442124} O1 839 -1 1 {} H 0.0 {0.615405 0.447358 0.436477} H1 840 -1 8 {} O 0.0 {0.627217 0.431713 0.464167} O2 841 -1 1 {} H 0.0 {0.635132 0.428192 0.459935} H2 842 -1 8 {} O 0.0 {0.603592 0.443753 0.460952} O3 843 -1 1 {} H 0.0 {0.596704 0.43811 0.465056} H3 844 -1 8 {} O 0.0 {0.609079 0.421981 0.446322} O4 845 -1 1 {} H 0.0 {0.613602 0.413183 0.448252} H4 846 -1 14 {} Si 0.0 {0.541732 0.465618 0.407246} Si1 847 -1 8 {} O 0.0 {0.555325 0.474282 0.40518} O1 848 -1 1 {} H 0.0 {0.563591 0.469213 0.406569} H1 849 -1 8 {} O 0.0 {0.529184 0.473958 0.410816} O2 850 -1 1 {} H 0.0 {0.522586 0.478587 0.404187} H2 851 -1 8 {} O 0.0 {0.53682 0.458764 0.39444} O3 852 -1 1 {} H 0.0 {0.527722 0.454798 0.395397} H3 853 -1 8 {} O 0.0 {0.544961 0.45332 0.416129} O4 854 -1 1 {} H 0.0 {0.542205 0.454511 0.425407} H4 855 -1 14 {} Si 0.0 {0.427391 0.461489 0.326695} Si1 856 -1 8 {} O 0.0 {0.413529 0.460911 0.336244} O1 857 -1 1 {} H 0.0 {0.407626 0.46817 0.333974} H1 858 -1 8 {} O 0.0 {0.427607 0.450082 0.315832} O2 859 -1 1 {} H 0.0 {0.435678 0.444255 0.316106} H2 860 -1 8 {} O 0.0 {0.427793 0.475896 0.320307} O3 861 -1 1 {} H 0.0 {0.437066 0.477396 0.317068} H3 862 -1 8 {} O 0.0 {0.44102 0.46011 0.335545} O4 863 -1 1 {} H 0.0 {0.441294 0.452328 0.341726} H4 864 -1 14 {} Si 0.0 {0.61456 0.576118 0.439723} Si1 865 -1 8 {} O 0.0 {0.612336 0.585126 0.452316} O1 866 -1 1 {} H 0.0 {0.618754 0.592977 0.453241} H1 867 -1 8 {} O 0.0 {0.626391 0.565465 0.440833} O2 868 -1 1 {} H 0.0 {0.625031 0.557086 0.436301} H2 869 -1 8 {} O 0.0 {0.602707 0.566591 0.436038} O3 870 -1 1 {} H 0.0 {0.593957 0.569097 0.440365} H3 871 -1 8 {} O 0.0 {0.615117 0.584921 0.427461} O4 872 -1 1 {} H 0.0 {0.611291 0.581846 0.418487} H4 873 -1 14 {} Si 0.0 {0.487703 0.503998 0.433007} Si1 874 -1 8 {} O 0.0 {0.492359 0.505505 0.447773} O1 875 -1 1 {} H 0.0 {0.500996 0.510259 0.449078} H1 876 -1 8 {} O 0.0 {0.488503 0.489591 0.427468} O2 877 -1 1 {} H 0.0 {0.495992 0.484019 0.429941} H2 878 -1 8 {} O 0.0 {0.472941 0.5106 0.431883} O3 879 -1 1 {} H 0.0 {0.473351 0.52067 0.433431} H3 880 -1 8 {} O 0.0 {0.497339 0.512163 0.423919} O4 881 -1 1 {} H 0.0 {0.499603 0.521224 0.427221} H4 882 -1 14 {} Si 0.0 {0.429063 0.622318 0.438363} Si1 883 -1 8 {} O 0.0 {0.439115 0.634223 0.434685} O1 884 -1 1 {} H 0.0 {0.445109 0.632352 0.426818} H1 885 -1 8 {} O 0.0 {0.432396 0.617694 0.452668} O2 886 -1 1 {} H 0.0 {0.444596 0.649576 0.469008} H2 887 -1 8 {} O 0.0 {0.413952 0.624632 0.436312} O3 888 -1 1 {} H 0.0 {0.411778 0.632681 0.430363} H3 889 -1 8 {} O 0.0 {0.431456 0.610034 0.428219} O4 890 -1 1 {} H 0.0 {0.426425 0.60935 0.419553} H4 891 -1 14 {} Si 0.0 {0.57056 0.668353 0.370143} Si1 892 -1 8 {} O 0.0 {0.566824 0.65383 0.375663} O1 893 -1 1 {} H 0.0 {0.560917 0.648321 0.370189} H1 894 -1 8 {} O 0.0 {0.585833 0.668804 0.369886} O2 895 -1 1 {} H 0.0 {0.590075 0.659733 0.368839} H2 896 -1 8 {} O 0.0 {0.566677 0.669129 0.355118} O3 897 -1 1 {} H 0.0 {0.557189 0.667519 0.352925} H3 898 -1 8 {} O 0.0 {0.564859 0.67929 0.379453} O4 899 -1 1 {} H 0.0 {0.566843 0.680086 0.389452} H4 900 -1 14 {} Si 0.0 {0.476871 0.580699 0.380502} Si1 901 -1 8 {} O 0.0 {0.489406 0.580998 0.389894} O1 902 -1 1 {} H 0.0 {0.488003 0.578225 0.399081} H1 903 -1 8 {} O 0.0 {0.466964 0.591403 0.386516} O2 904 -1 1 {} H 0.0 {0.458887 0.592568 0.38016} H2 905 -1 8 {} O 0.0 {0.476446 0.580999 0.363889} O3 906 -1 1 {} H 0.0 {0.477296 0.590101 0.361007} H3 907 -1 8 {} O 0.0 {0.47081 0.566789 0.383775} O4 908 -1 1 {} H 0.0 {0.462975 0.567468 0.390623} H4 909 -1 14 {} Si 0.0 {0.597863 0.534131 0.494684} Si1 910 -1 8 {} O 0.0 {0.60387 0.520637 0.490903} O1 911 -1 1 {} H 0.0 {0.597262 0.513426 0.489456} H1 912 -1 8 {} O 0.0 {0.593753 0.540499 0.480841} O2 913 -1 1 {} H 0.0 {0.598673 0.549239 0.478776} H2 914 -1 8 {} O 0.0 {0.584294 0.533369 0.501973} O3 915 -1 1 {} H 0.0 {0.556661 0.506251 0.528304} H3 916 -1 8 {} O 0.0 {0.608101 0.542632 0.501992} O4 917 -1 1 {} H 0.0 {0.609572 0.537811 0.519564} H4 918 -1 14 {} Si 0.0 {0.368841 0.538313 0.532636} Si1 919 -1 8 {} O 0.0 {0.384182 0.542214 0.533412} O1 920 -1 1 {} H 0.0 {0.387959 0.539315 0.541418} H1 921 -1 8 {} O 0.0 {0.363004 0.551544 0.537947} O2 922 -1 1 {} H 0.0 {0.318877 0.52956 0.553035} H2 923 -1 8 {} O 0.0 {0.366774 0.535106 0.516511} O3 924 -1 1 {} H 0.0 {0.373527 0.528801 0.512672} H3 925 -1 8 {} O 0.0 {0.366303 0.524923 0.540658} O4 926 -1 1 {} H 0.0 {0.322119 0.580797 0.587389} H4 927 -1 14 {} Si 0.0 {0.355749 0.537019 0.341111} Si1 928 -1 8 {} O 0.0 {0.350431 0.540749 0.355202} O1 929 -1 1 {} H 0.0 {0.347682 0.532812 0.36058} H1 930 -1 8 {} O 0.0 {0.370273 0.536996 0.345334} O2 931 -1 1 {} H 0.0 {0.374672 0.545043 0.348783} H2 932 -1 8 {} O 0.0 {0.353661 0.520543 0.338876} O3 933 -1 1 {} H 0.0 {0.36245 0.515725 0.340827} H3 934 -1 8 {} O 0.0 {0.357744 0.546673 0.329154} O4 935 -1 1 {} H 0.0 {0.365362 0.552652 0.329913} H4 936 -1 14 {} Si 0.0 {0.636146 0.377954 0.623201} Si1 937 -1 8 {} O 0.0 {0.643516 0.379915 0.636752} O1 938 -1 1 {} H 0.0 {0.635423 0.381364 0.648958} H1 939 -1 8 {} O 0.0 {0.635522 0.393195 0.621533} O2 940 -1 1 {} H 0.0 {0.624579 0.397391 0.625317} H2 941 -1 8 {} O 0.0 {0.533259 0.667106 0.641141} O3 942 -1 1 {} H 0.0 {0.495593 0.659569 0.634034} H3 943 -1 8 {} O 0.0 {0.616472 0.371412 0.623052} O4 944 -1 1 {} H 0.0 {0.614329 0.368775 0.614806} H4 945 -1 14 {} Si 0.0 {0.343793 0.610584 0.567956} Si1 946 -1 8 {} O 0.0 {0.331496 0.606036 0.559868} O1 947 -1 1 {} H 0.0 {0.33463 0.601855 0.551377} H1 948 -1 8 {} O 0.0 {0.629369 0.659468 0.631758} O2 949 -1 1 {} H 0.0 {0.630095 0.669231 0.630231} H2 950 -1 8 {} O 0.0 {0.349933 0.622538 0.55992} O3 951 -1 1 {} H 0.0 {0.350122 0.620277 0.549919} H3 952 -1 8 {} O 0.0 {0.624778 0.609653 0.618755} O4 953 -1 1 {} H 0.0 {0.0872319 0.154935 0.605151} H4 954 -1 14 {} Si 0.0 {0.482236 0.569759 0.612237} Si1 955 -1 8 {} O 0.0 {0.483649 0.556502 0.621061} O1 956 -1 1 {} H 0.0 {0.487738 0.518882 0.607585} H1 957 -1 8 {} O 0.0 {0.492096 0.57962 0.619348} O2 958 -1 1 {} H 0.0 {0.501524 0.576086 0.61898} H2 959 -1 8 {} O 0.0 {0.488278 0.565936 0.598784} O3 960 -1 1 {} H 0.0 {0.494001 0.566382 0.59024} H3 961 -1 8 {} O 0.0 {0.467996 0.577337 0.611643} O4 962 -1 1 {} H 0.0 {0.467826 0.58405 0.604576} H4 963 -1 14 {} Si 0.0 {0.683473 0.482907 0.414238} Si1 964 -1 8 {} O 0.0 {0.386565 0.493764 0.379747} O1 965 -1 1 {} H 0.0 {0.383679 0.494343 0.370293} H1 966 -1 8 {} O 0.0 {0.69663 0.475287 0.418373} O2 967 -1 1 {} H 0.0 {0.69596 0.472787 0.427336} H2 968 -1 8 {} O 0.0 {0.671595 0.477146 0.422487} O3 969 -1 1 {} H 0.0 {0.665802 0.484682 0.424009} H3 970 -1 8 {} O 0.0 {0.681347 0.481737 0.398927} O4 971 -1 1 {} H 0.0 {0.0987615 0.370672 0.315721} H4 972 -1 14 {} Si 0.0 {0.418254 0.536421 0.29319} Si1 973 -1 8 {} O 0.0 {0.421076 0.526148 0.304615} O1 974 -1 1 {} H 0.0 {0.422215 0.518556 0.310272} H1 975 -1 8 {} O 0.0 {0.406028 0.538069 0.286857} O2 976 -1 1 {} H 0.0 {0.457478 0.481442 0.322071} H2 977 -1 8 {} O 0.0 {0.343676 0.510594 0.60217} O3 978 -1 1 {} H 0.0 {0.35153 0.504653 0.601456} H3 979 -1 8 {} O 0.0 {0.441619 0.528564 0.585483} O4 980 -1 1 {} H 0.0 {0.443646 0.5354 0.579151} H4 981 -1 14 {} Si 0.0 {0.434662 0.558486 0.292233} Si1 982 -1 8 {} O 0.0 {0.424677 0.556607 0.30459} O1 983 -1 1 {} H 0.0 {0.41758 0.564061 0.30436} H1 984 -1 8 {} O 0.0 {0.439102 0.544391 0.284718} O2 985 -1 1 {} H 0.0 {0.448202 0.542622 0.288411} H2 986 -1 8 {} O 0.0 {0.364788 0.520414 0.565699} O3 987 -1 1 {} H 0.0 {0.339843 0.510266 0.593225} H3 988 -1 8 {} O 0.0 {0.424067 0.565421 0.281902} O4 989 -1 1 {} H 0.0 {0.422943 0.559912 0.273998} H4 990 -1 14 {} Si 0.0 {0.576683 0.654759 0.596365} Si1 991 -1 8 {} O 0.0 {0.576998 0.66958 0.613443} O1 992 -1 1 {} H 0.0 {0.586395 0.668138 0.617231} H1 993 -1 8 {} O 0.0 {0.577241 0.641309 0.587931} O2 994 -1 1 {} H 0.0 {0.585507 0.640179 0.626012} H2 995 -1 8 {} O 0.0 {0.566885 0.664668 0.588189} O3 996 -1 1 {} H 0.0 {0.561498 0.659451 0.581735} H3 997 -1 8 {} O 0.0 {0.573335 0.64504 0.612486} O4 998 -1 1 {} H 0.0 {0.592489 0.660421 0.582037} H4 999 -1 14 {} Si 0.0 {0.4686 0.653835 0.44777} Si1 1000 -1 8 {} O 0.0 {0.474505 0.640329 0.442344} O1 1001 -1 1 {} H 0.0 {0.48258 0.636614 0.447746} H1 1002 -1 8 {} O 0.0 {0.453993 0.651625 0.45293} O2 1003 -1 1 {} H 0.0 {0.449238 0.64556 0.445685} H2 1004 -1 8 {} O 0.0 {0.471387 0.664266 0.437423} O3 1005 -1 1 {} H 0.0 {0.466332 0.663029 0.429039} H3 1006 -1 8 {} O 0.0 {0.583548 0.200322 0.587225} O4 1007 -1 1 {} H 0.0 {0.561911 0.673869 0.408235} H4 1008 -1 14 {} Si 0.0 {0.428394 0.328798 0.558883} Si1 1009 -1 8 {} O 0.0 {0.421132 0.334525 0.548174} O1 1010 -1 1 {} H 0.0 {0.626618 0.403441 0.385535} H1 1011 -1 8 {} O 0.0 {0.630541 0.409887 0.650982} O2 1012 -1 1 {} H 0.0 {0.623945 0.408086 0.643544} H2 1013 -1 8 {} O 0.0 {0.436684 0.338984 0.563313} O3 1014 -1 1 {} H 0.0 {0.444986 0.354826 0.562986} H3 1015 -1 8 {} O 0.0 {0.417197 0.325614 0.571139} O4 1016 -1 1 {} H 0.0 {0.408127 0.326961 0.568157} H4 1017 -1 14 {} Si 0.0 {0.329758 0.430844 0.457755} Si1 1018 -1 8 {} O 0.0 {0.086223 0.179067 0.573932} O1 1019 -1 1 {} H 0.0 {0.0962956 0.172037 0.580338} H1 1020 -1 8 {} O 0.0 {0.322116 0.425309 0.445468} O2 1021 -1 1 {} H 0.0 {0.317017 0.417444 0.447215} H2 1022 -1 8 {} O 0.0 {0.344079 0.437389 0.455526} O3 1023 -1 1 {} H 0.0 {0.365716 0.424977 0.437882} H3 1024 -1 8 {} O 0.0 {0.333848 0.418418 0.466073} O4 1025 -1 1 {} H 0.0 {0.370455 0.378692 0.518174} H4 1026 -1 14 {} Si 0.0 {0.579635 0.655509 0.493896} Si1 1027 -1 8 {} O 0.0 {0.577264 0.659266 0.478721} O1 1028 -1 1 {} H 0.0 {0.576119 0.651196 0.473706} H1 1029 -1 8 {} O 0.0 {0.572271 0.664565 0.504619} O2 1030 -1 1 {} H 0.0 {0.56994 0.672481 0.500443} H2 1031 -1 8 {} O 0.0 {0.575002 0.64091 0.494957} O3 1032 -1 1 {} H 0.0 {0.582891 0.635622 0.498253} H3 1033 -1 8 {} O 0.0 {0.595363 0.6556 0.49645} O4 1034 -1 1 {} H 0.0 {0.599 0.659395 0.48848} H4 1035 -1 14 {} Si 0.0 {0.620455 0.549092 0.372384} Si1 1036 -1 8 {} O 0.0 {0.620003 0.534801 0.366563} O1 1037 -1 1 {} H 0.0 {0.626302 0.528635 0.370328} H1 1038 -1 8 {} O 0.0 {0.6177 0.560051 0.360886} O2 1039 -1 1 {} H 0.0 {0.572769 0.616817 0.358917} H2 1040 -1 8 {} O 0.0 {0.609744 0.54871 0.384563} O3 1041 -1 1 {} H 0.0 {0.612326 0.542223 0.391736} H3 1042 -1 8 {} O 0.0 {0.634191 0.552229 0.379228} O4 1043 -1 1 {} H 0.0 {0.635313 0.561962 0.380993} H4 1044 -1 14 {} Si 0.0 {0.465122 0.454741 0.454171} Si1 1045 -1 8 {} O 0.0 {0.46169 0.444266 0.442897} O1 1046 -1 1 {} H 0.0 {0.465722 0.435118 0.444419} H1 1047 -1 8 {} O 0.0 {0.454678 0.466135 0.454619} O2 1048 -1 1 {} H 0.0 {0.451853 0.469814 0.445645} H2 1049 -1 8 {} O 0.0 {0.465259 0.446007 0.466577} O3 1050 -1 1 {} H 0.0 {0.457383 0.446041 0.47241} H3 1051 -1 8 {} O 0.0 {0.47841 0.463217 0.454821} O4 1052 -1 1 {} H 0.0 {0.47802 0.472827 0.457435} H4 1053 -1 14 {} Si 0.0 {0.624397 0.527808 0.631684} Si1 1054 -1 8 {} O 0.0 {0.619064 0.542219 0.632445} O1 1055 -1 1 {} H 0.0 {0.601059 0.560271 0.646446} H1 1056 -1 8 {} O 0.0 {0.620419 0.52233 0.617588} O2 1057 -1 1 {} H 0.0 {0.570318 0.541021 0.621261} H2 1058 -1 8 {} O 0.0 {0.639977 0.527257 0.632302} O3 1059 -1 1 {} H 0.0 {0.643154 0.518416 0.629941} H3 1060 -1 8 {} O 0.0 {0.61827 0.520566 0.643323} O4 1061 -1 1 {} H 0.0 {0.64349 0.566254 0.433277} H4 1062 -1 14 {} Si 0.0 {0.563996 0.599335 0.591651} Si1 1063 -1 8 {} O 0.0 {0.577094 0.604133 0.599945} O1 1064 -1 1 {} H 0.0 {0.589541 0.592175 0.594317} H1 1065 -1 8 {} O 0.0 {0.559037 0.58457 0.593494} O2 1066 -1 1 {} H 0.0 {0.551184 0.583231 0.599151} H2 1067 -1 8 {} O 0.0 {0.552062 0.608573 0.595123} O3 1068 -1 1 {} H 0.0 {0.576447 0.633602 0.539413} H3 1069 -1 8 {} O 0.0 {0.564923 0.602968 0.576074} O4 1070 -1 1 {} H 0.0 {0.565453 0.594485 0.570435} H4 1071 -1 14 {} Si 0.0 {0.428411 0.628809 0.61404} Si1 1072 -1 8 {} O 0.0 {0.426582 0.62415 0.599151} O1 1073 -1 1 {} H 0.0 {0.425859 0.604716 0.58929} H1 1074 -1 8 {} O 0.0 {0.416178 0.638182 0.619556} O2 1075 -1 1 {} H 0.0 {0.420057 0.646903 0.621431} H2 1076 -1 8 {} O 0.0 {0.427211 0.616565 0.623376} O3 1077 -1 1 {} H 0.0 {0.386032 0.526038 0.628646} H3 1078 -1 8 {} O 0.0 {0.439612 0.639726 0.615855} O4 1079 -1 1 {} H 0.0 {0.445665 0.637099 0.622859} H4 1080 -1 14 {} Si 0.0 {0.563502 0.393858 0.620471} Si1 1081 -1 8 {} O 0.0 {0.571189 0.379741 0.62124} O1 1082 -1 1 {} H 0.0 {0.58122 0.380784 0.621082} H1 1083 -1 8 {} O 0.0 {0.56742 0.399692 0.606036} O2 1084 -1 1 {} H 0.0 {0.566406 0.409353 0.605235} H2 1085 -1 8 {} O 0.0 {0.54842 0.391523 0.617882} O3 1086 -1 1 {} H 0.0 {0.545889 0.380823 0.616871} H3 1087 -1 8 {} O 0.0 {0.565127 0.403192 0.632584} O4 1088 -1 1 {} H 0.0 {0.57266 0.409386 0.631321} H4 1089 -1 14 {} Si 0.0 {0.497369 0.480926 0.385362} Si1 1090 -1 8 {} O 0.0 {0.509828 0.487075 0.393952} O1 1091 -1 1 {} H 0.0 {0.508376 0.496688 0.396801} H1 1092 -1 8 {} O 0.0 {0.497272 0.484575 0.370291} O2 1093 -1 1 {} H 0.0 {0.488381 0.487603 0.366837} H2 1094 -1 8 {} O 0.0 {0.497683 0.465032 0.38623} O3 1095 -1 1 {} H 0.0 {0.48922 0.460622 0.387905} H3 1096 -1 8 {} O 0.0 {0.484563 0.486709 0.391849} O4 1097 -1 1 {} H 0.0 {0.479631 0.480636 0.397255} H4 1098 -1 14 {} Si 0.0 {0.589784 0.489837 0.637482} Si1 1099 -1 8 {} O 0.0 {0.59619 0.504147 0.636121} O1 1100 -1 1 {} H 0.0 {0.592583 0.509356 0.628135} H1 1101 -1 8 {} O 0.0 {0.575002 0.488851 0.632428} O2 1102 -1 1 {} H 0.0 {0.570309 0.480059 0.635548} H2 1103 -1 8 {} O 0.0 {0.599861 0.480801 0.631408} O3 1104 -1 1 {} H 0.0 {0.603684 0.458427 0.661864} H3 1105 -1 8 {} O 0.0 {0.590575 0.487866 0.652945} O4 1106 -1 1 {} H 0.0 {0.596468 0.481338 0.656121} H4 1107 -1 14 {} Si 0.0 {0.629861 0.533623 0.414318} Si1 1108 -1 8 {} O 0.0 {0.359088 0.590153 0.32656} O1 1109 -1 1 {} H 0.0 {0.351206 0.587742 0.331474} H1 1110 -1 8 {} O 0.0 {0.619345 0.530273 0.403689} O2 1111 -1 1 {} H 0.0 {0.618076 0.520385 0.402432} H2 1112 -1 8 {} O 0.0 {0.332176 0.515149 0.426636} O3 1113 -1 1 {} H 0.0 {0.332542 0.507788 0.419637} H3 1114 -1 8 {} O 0.0 {0.620621 0.539625 0.425026} O4 1115 -1 1 {} H 0.0 {0.613335 0.533981 0.428253} H4 1116 -1 14 {} Si 0.0 {0.549331 0.431231 0.649277} Si1 1117 -1 8 {} O 0.0 {0.562736 0.435742 0.655791} O1 1118 -1 1 {} H 0.0 {0.570859 0.43184 0.651424} H1 1119 -1 8 {} O 0.0 {0.537388 0.437793 0.657477} O2 1120 -1 1 {} H 0.0 {0.511177 0.348754 0.536841} H2 1121 -1 8 {} O 0.0 {0.549226 0.4374 0.634493} O3 1122 -1 1 {} H 0.0 {0.557895 0.441881 0.632998} H3 1123 -1 8 {} O 0.0 {0.54487 0.416228 0.647679} O4 1124 -1 1 {} H 0.0 {0.549842 0.410663 0.64086} H4 1125 -1 14 {} Si 0.0 {0.547132 0.359532 0.59972} Si1 1126 -1 8 {} O 0.0 {0.562672 0.360758 0.6024} O1 1127 -1 1 {} H 0.0 {0.57814 0.36082 0.589817} H1 1128 -1 8 {} O 0.0 {0.38246 0.455775 0.611947} O2 1129 -1 1 {} H 0.0 {0.485066 0.449112 0.639273} H2 1130 -1 8 {} O 0.0 {0.539585 0.36934 0.60855} O3 1131 -1 1 {} H 0.0 {0.529296 0.375726 0.60154} H3 1132 -1 8 {} O 0.0 {0.546504 0.366068 0.585988} O4 1133 -1 1 {} H 0.0 {0.549871 0.364675 0.554631} H4 1134 -1 14 {} Si 0.0 {0.497827 0.536829 0.498041} Si1 1135 -1 8 {} O 0.0 {0.498904 0.537258 0.481902} O1 1136 -1 1 {} H 0.0 {0.506895 0.534241 0.478069} H1 1137 -1 8 {} O 0.0 {0.486489 0.526256 0.501147} O2 1138 -1 1 {} H 0.0 {0.484803 0.524838 0.510949} H2 1139 -1 8 {} O 0.0 {0.509638 0.530555 0.506132} O3 1140 -1 1 {} H 0.0 {0.51015 0.520888 0.505855} H3 1141 -1 8 {} O 0.0 {0.491252 0.550751 0.501949} O4 1142 -1 1 {} H 0.0 {0.482409 0.551988 0.498207} H4 1143 -1 14 {} Si 0.0 {0.498546 0.37927 0.495427} Si1 1144 -1 8 {} O 0.0 {0.482763 0.380823 0.493276} O1 1145 -1 1 {} H 0.0 {0.478448 0.372215 0.492344} H1 1146 -1 8 {} O 0.0 {0.499373 0.379817 0.511206} O2 1147 -1 1 {} H 0.0 {0.502547 0.388209 0.514458} H2 1148 -1 8 {} O 0.0 {0.505241 0.367344 0.488089} O3 1149 -1 1 {} H 0.0 {0.510531 0.358279 0.55731} H3 1150 -1 8 {} O 0.0 {0.505096 0.392583 0.491283} O4 1151 -1 1 {} H 0.0 {0.514426 0.393894 0.494023} H4 1152 -1 14 {} Si 0.0 {0.625855 0.390953 0.500814} Si1 1153 -1 8 {} O 0.0 {0.610063 0.388229 0.49989} O1 1154 -1 1 {} H 0.0 {0.601397 0.373535 0.509313} H1 1155 -1 8 {} O 0.0 {0.627782 0.401323 0.511757} O2 1156 -1 1 {} H 0.0 {0.629007 0.445587 0.520581} H2 1157 -1 8 {} O 0.0 {0.631789 0.376989 0.504319} O3 1158 -1 1 {} H 0.0 {0.626454 0.397138 0.469788} H3 1159 -1 8 {} O 0.0 {0.632457 0.39811 0.488493} O4 1160 -1 1 {} H 0.0 {0.631647 0.407986 0.488964} H4 1161 -1 14 {} Si 0.0 {0.447097 0.356379 0.317924} Si1 1162 -1 8 {} O 0.0 {0.456278 0.368723 0.315508} O1 1163 -1 1 {} H 0.0 {0.407127 0.390659 0.35644} H1 1164 -1 8 {} O 0.0 {0.454021 0.342973 0.322736} O2 1165 -1 1 {} H 0.0 {0.449237 0.340331 0.330419} H2 1166 -1 8 {} O 0.0 {0.43557 0.358921 0.328568} O3 1167 -1 1 {} H 0.0 {0.425641 0.344539 0.339573} H3 1168 -1 8 {} O 0.0 {0.43773 0.353208 0.306463} O4 1169 -1 1 {} H 0.0 {0.437532 0.343703 0.304445} H4 1170 -1 14 {} Si 0.0 {0.614975 0.586768 0.384947} Si1 1171 -1 8 {} O 0.0 {0.616343 0.601695 0.382807} O1 1172 -1 1 {} H 0.0 {0.61318 0.606679 0.375245} H1 1173 -1 8 {} O 0.0 {0.628348 0.578823 0.387291} O2 1174 -1 1 {} H 0.0 {0.631064 0.578321 0.39633} H2 1175 -1 8 {} O 0.0 {0.608083 0.583864 0.399311} O3 1176 -1 1 {} H 0.0 {0.603823 0.57482 0.400022} H3 1177 -1 8 {} O 0.0 {0.604753 0.581054 0.374958} O4 1178 -1 1 {} H 0.0 {0.608795 0.573975 0.368284} H4 1179 -1 14 {} Si 0.0 {0.545812 0.66305 0.632771} Si1 1180 -1 8 {} O 0.0 {0.557176 0.654059 0.638808} O1 1181 -1 1 {} H 0.0 {0.653344 0.361607 0.63175} H1 1182 -1 8 {} O 0.0 {0.645726 0.375236 0.611018} O2 1183 -1 1 {} H 0.0 {0.652734 0.381924 0.609218} H2 1184 -1 8 {} O 0.0 {0.644684 0.362453 0.634729} O3 1185 -1 1 {} H 0.0 {0.52743 0.659262 0.642947} H3 1186 -1 8 {} O 0.0 {0.539793 0.653593 0.621514} O4 1187 -1 1 {} H 0.0 {0.542086 0.643984 0.623678} H4 1188 -1 14 {} Si 0.0 {0.441875 0.412104 0.322359} Si1 1189 -1 8 {} O 0.0 {0.45496 0.429355 0.321595} O1 1190 -1 1 {} H 0.0 {0.46209 0.427151 0.315486} H1 1191 -1 8 {} O 0.0 {0.433049 0.42445 0.305983} O2 1192 -1 1 {} H 0.0 {0.428758 0.417528 0.301148} H2 1193 -1 8 {} O 0.0 {0.427189 0.407118 0.323627} O3 1194 -1 1 {} H 0.0 {0.42166 0.413371 0.329174} H3 1195 -1 8 {} O 0.0 {0.451907 0.401206 0.31709} O4 1196 -1 1 {} H 0.0 {0.447936 0.39273 0.315445} H4 1197 -1 14 {} Si 0.0 {0.356345 0.467798 0.529999} Si1 1198 -1 8 {} O 0.0 {0.343769 0.474971 0.535603} O1 1199 -1 1 {} H 0.0 {0.343112 0.485648 0.532322} H1 1200 -1 8 {} O 0.0 {0.353048 0.456204 0.519071} O2 1201 -1 1 {} H 0.0 {0.344444 0.457005 0.514851} H2 1202 -1 8 {} O 0.0 {0.365878 0.478915 0.524576} O3 1203 -1 1 {} H 0.0 {0.370175 0.483848 0.532247} H3 1204 -1 8 {} O 0.0 {0.364033 0.458762 0.54088} O4 1205 -1 1 {} H 0.0 {0.360295 0.450118 0.542015} H4 1206 -1 14 {} Si 0.0 {0.435472 0.478314 0.515164} Si1 1207 -1 8 {} O 0.0 {0.42329 0.46972 0.513176} O1 1208 -1 1 {} H 0.0 {0.419833 0.465125 0.521802} H1 1209 -1 8 {} O 0.0 {0.433471 0.491431 0.507955} O2 1210 -1 1 {} H 0.0 {0.426545 0.490881 0.500873} H2 1211 -1 8 {} O 0.0 {0.4352 0.47992 0.530709} O3 1212 -1 1 {} H 0.0 {0.431519 0.489363 0.532381} H3 1213 -1 8 {} O 0.0 {0.449408 0.474378 0.509223} O4 1214 -1 1 {} H 0.0 {0.452819 0.481269 0.503153} H4 1215 -1 14 {} Si 0.0 {0.581216 0.674912 0.556432} Si1 1216 -1 8 {} O 0.0 {0.574748 0.672247 0.542483} O1 1217 -1 1 {} H 0.0 {0.96255 0.0846464 0.300159} H1 1218 -1 8 {} O 0.0 {0.956895 0.0797856 0.305432} O2 1219 -1 1 {} H 0.0 {0.469846 0.688004 0.351758} H2 1220 -1 8 {} O 0.0 {0.588868 0.661122 0.558396} O3 1221 -1 1 {} H 0.0 {0.558205 0.633895 0.658776} H3 1222 -1 8 {} O 0.0 {0.41259 0.677441 0.55023} O4 1223 -1 1 {} H 0.0 {0.412471 0.677112 0.540436} H4 1224 -1 14 {} Si 0.0 {0.497753 0.470333 0.507325} Si1 1225 -1 8 {} O 0.0 {0.512112 0.464862 0.511046} O1 1226 -1 1 {} H 0.0 {0.519532 0.471723 0.514562} H1 1227 -1 8 {} O 0.0 {0.485866 0.464391 0.51528} O2 1228 -1 1 {} H 0.0 {0.486657 0.466572 0.524853} H2 1229 -1 8 {} O 0.0 {0.497299 0.485343 0.50683} O3 1230 -1 1 {} H 0.0 {0.49362 0.490198 0.498785} H3 1231 -1 8 {} O 0.0 {0.494562 0.46636 0.49232} O4 1232 -1 1 {} H 0.0 {0.4914 0.457117 0.490485} H4 1233 -1 14 {} Si 0.0 {0.39037 0.580478 0.552089} Si1 1234 -1 8 {} O 0.0 {0.394627 0.596601 0.551165} O1 1235 -1 1 {} H 0.0 {0.40431 0.597991 0.549881} H1 1236 -1 8 {} O 0.0 {0.385022 0.576207 0.566612} O2 1237 -1 1 {} H 0.0 {0.388364 0.567695 0.569645} H2 1238 -1 8 {} O 0.0 {0.378176 0.576456 0.543108} O3 1239 -1 1 {} H 0.0 {0.367313 0.571102 0.571274} H3 1240 -1 8 {} O 0.0 {0.402234 0.572793 0.546188} O4 1241 -1 1 {} H 0.0 {0.399522 0.56597 0.539627} H4 1242 -1 14 {} Si 0.0 {0.463271 0.405893 0.438863} Si1 1243 -1 8 {} O 0.0 {0.460981 0.402662 0.423376} O1 1244 -1 1 {} H 0.0 {0.469391 0.399783 0.418396} H1 1245 -1 8 {} O 0.0 {0.449185 0.406357 0.445999} O2 1246 -1 1 {} H 0.0 {0.44188 0.408947 0.439722} H2 1247 -1 8 {} O 0.0 {0.469614 0.392601 0.445177} O3 1248 -1 1 {} H 0.0 {0.469625 0.392985 0.455324} H3 1249 -1 8 {} O 0.0 {0.472019 0.418167 0.440118} O4 1250 -1 1 {} H 0.0 {0.480977 0.417822 0.444742} H4 1251 -1 14 {} Si 0.0 {0.552829 0.503819 0.664265} Si1 1252 -1 8 {} O 0.0 {0.633347 0.467824 0.353317} O1 1253 -1 1 {} H 0.0 {0.639131 0.473445 0.359306} H1 1254 -1 8 {} O 0.0 {0.539289 0.511689 0.664953} O2 1255 -1 1 {} H 0.0 {0.533042 0.509559 0.657919} H2 1256 -1 8 {} O 0.0 {0.560432 0.510243 0.651856} O3 1257 -1 1 {} H 0.0 {0.565029 0.503508 0.647285} H3 1258 -1 8 {} O 0.0 {0.562002 0.507401 0.676874} O4 1259 -1 1 {} H 0.0 {0.50968 0.57643 0.666758} H4 1260 -1 14 {} Si 0.0 {0.419144 0.593667 0.31145} Si1 1261 -1 8 {} O 0.0 {0.41217 0.606764 0.31485} O1 1262 -1 1 {} H 0.0 {0.391891 0.632616 0.328362} H1 1263 -1 8 {} O 0.0 {0.426006 0.595922 0.297293} O2 1264 -1 1 {} H 0.0 {0.414404 0.638478 0.320478} H2 1265 -1 8 {} O 0.0 {0.424556 0.575533 0.343089} O3 1266 -1 1 {} H 0.0 {0.407916 0.573338 0.340876} H3 1267 -1 8 {} O 0.0 {0.407325 0.583118 0.310326} O4 1268 -1 1 {} H 0.0 {0.403535 0.58021 0.318907} H4 1269 -1 14 {} Si 0.0 {0.348624 0.653623 0.458519} Si1 1270 -1 8 {} O 0.0 {0.351273 0.668289 0.462079} O1 1271 -1 1 {} H 0.0 {0.354652 0.679032 0.476353} H1 1272 -1 8 {} O 0.0 {0.333528 0.650334 0.454839} O2 1273 -1 1 {} H 0.0 {0.395248 0.605399 0.441474} H2 1274 -1 8 {} O 0.0 {0.357422 0.650767 0.445558} O3 1275 -1 1 {} H 0.0 {0.436397 0.689527 0.423476} H3 1276 -1 8 {} O 0.0 {0.35459 0.645265 0.469735} O4 1277 -1 1 {} H 0.0 {0.327704 0.534533 0.468015} H4 1278 -1 14 {} Si 0.0 {0.450961 0.416249 0.351679} Si1 1279 -1 8 {} O 0.0 {0.451667 0.404642 0.362764} O1 1280 -1 1 {} H 0.0 {0.449008 0.396341 0.359152} H1 1281 -1 8 {} O 0.0 {0.442176 0.428368 0.355117} O2 1282 -1 1 {} H 0.0 {0.446393 0.434129 0.362328} H2 1283 -1 8 {} O 0.0 {0.464572 0.42281 0.348751} O3 1284 -1 1 {} H 0.0 {0.469409 0.425417 0.357008} H3 1285 -1 8 {} O 0.0 {0.444564 0.410646 0.337627} O4 1286 -1 1 {} H 0.0 {0.42066 0.32756 0.385515} H4 1287 -1 14 {} Si 0.0 {0.399295 0.429405 0.331627} Si1 1288 -1 8 {} O 0.0 {0.389615 0.417051 0.328914} O1 1289 -1 1 {} H 0.0 {0.383352 0.41542 0.336372} H1 1290 -1 8 {} O 0.0 {0.405226 0.431874 0.317582} O2 1291 -1 1 {} H 0.0 {0.412412 0.438605 0.317481} H2 1292 -1 8 {} O 0.0 {0.395118 0.441444 0.340709} O3 1293 -1 1 {} H 0.0 {0.401151 0.449107 0.3393} H3 1294 -1 8 {} O 0.0 {0.410193 0.422229 0.341433} O4 1295 -1 1 {} H 0.0 {0.409727 0.423869 0.350555} H4 1296 -1 14 {} Si 0.0 {0.626953 0.435262 0.501981} Si1 1297 -1 8 {} O 0.0 {0.638236 0.429924 0.49151} O1 1298 -1 1 {} H 0.0 {0.634308 0.430461 0.482464} H1 1299 -1 8 {} O 0.0 {0.617226 0.423176 0.502715} O2 1300 -1 1 {} H 0.0 {0.606371 0.38862 0.490473} H2 1301 -1 8 {} O 0.0 {0.633191 0.437865 0.516068} O3 1302 -1 1 {} H 0.0 {0.639519 0.467792 0.461678} H3 1303 -1 8 {} O 0.0 {0.618849 0.448361 0.497257} O4 1304 -1 1 {} H 0.0 {0.609007 0.446612 0.496843} H4 1305 -1 14 {} Si 0.0 {0.340691 0.484601 0.570193} Si1 1306 -1 8 {} O 0.0 {0.332247 0.494268 0.578362} O1 1307 -1 1 {} H 0.0 {0.327972 0.502557 0.574863} H1 1308 -1 8 {} O 0.0 {0.349976 0.493715 0.56532} O2 1309 -1 1 {} H 0.0 {0.370074 0.524168 0.572463} H2 1310 -1 8 {} O 0.0 {0.363799 0.447581 0.576519} O3 1311 -1 1 {} H 0.0 {0.371264 0.44313 0.581063} H3 1312 -1 8 {} O 0.0 {0.331155 0.482482 0.557954} O4 1313 -1 1 {} H 0.0 {0.336081 0.480709 0.549522} H4 1314 -1 14 {} Si 0.0 {0.434563 0.580242 0.334174} Si1 1315 -1 8 {} O 0.0 {0.443903 0.588922 0.343188} O1 1316 -1 1 {} H 0.0 {0.44234 0.598522 0.342001} H1 1317 -1 8 {} O 0.0 {0.429435 0.589176 0.322091} O2 1318 -1 1 {} H 0.0 {0.438955 0.623769 0.353617} H2 1319 -1 8 {} O 0.0 {0.377899 0.523071 0.633879} O3 1320 -1 1 {} H 0.0 {0.37131 0.529763 0.630375} H3 1321 -1 8 {} O 0.0 {0.504328 0.595907 0.642603} O4 1322 -1 1 {} H 0.0 {0.501048 0.591581 0.634239} H4 1323 -1 14 {} Si 0.0 {0.328441 0.50653 0.53282} Si1 1324 -1 8 {} O 0.0 {0.649462 0.560979 0.503324} O1 1325 -1 1 {} H 0.0 {0.641014 0.563895 0.499581} H1 1326 -1 8 {} O 0.0 {0.321723 0.517335 0.538731} O2 1327 -1 1 {} H 0.0 {0.367299 0.526306 0.55016} H2 1328 -1 8 {} O 0.0 {0.338491 0.499227 0.526246} O3 1329 -1 1 {} H 0.0 {0.34428 0.532474 0.494636} H3 1330 -1 8 {} O 0.0 {0.635287 0.531721 0.499157} O4 1331 -1 1 {} H 0.0 {0.632243 0.526706 0.507323} H4 1332 -1 14 {} Si 0.0 {0.366859 0.405788 0.507186} Si1 1333 -1 8 {} O 0.0 {0.376972 0.393745 0.508214} O1 1334 -1 1 {} H 0.0 {0.386294 0.397288 0.509737} H1 1335 -1 8 {} O 0.0 {0.373911 0.418909 0.509598} O2 1336 -1 1 {} H 0.0 {0.371288 0.428533 0.508174} H2 1337 -1 8 {} O 0.0 {0.357335 0.406326 0.494458} O3 1338 -1 1 {} H 0.0 {0.361398 0.405762 0.486248} H3 1339 -1 8 {} O 0.0 {0.357708 0.405728 0.520073} O4 1340 -1 1 {} H 0.0 {0.361585 0.402994 0.528392} H4 1341 -1 14 {} Si 0.0 {0.565439 0.422474 0.560079} Si1 1342 -1 8 {} O 0.0 {0.563973 0.407815 0.563768} O1 1343 -1 1 {} H 0.0 {0.557225 0.402086 0.559252} H1 1344 -1 8 {} O 0.0 {0.572366 0.425843 0.546057} O2 1345 -1 1 {} H 0.0 {0.578803 0.418754 0.542593} H2 1346 -1 8 {} O 0.0 {0.551729 0.429467 0.559188} O3 1347 -1 1 {} H 0.0 {0.545592 0.427179 0.567006} H3 1348 -1 8 {} O 0.0 {0.571869 0.432256 0.570214} O4 1349 -1 1 {} H 0.0 {0.572251 0.44204 0.567785} H4 1350 -1 14 {} Si 0.0 {0.386201 0.363211 0.379193} Si1 1351 -1 8 {} O 0.0 {0.394449 0.36399 0.392449} O1 1352 -1 1 {} H 0.0 {0.394586 0.373277 0.396482} H1 1353 -1 8 {} O 0.0 {0.359355 0.681881 0.485184} O2 1354 -1 1 {} H 0.0 {0.332253 0.57607 0.418829} H2 1355 -1 8 {} O 0.0 {0.381786 0.377832 0.377015} O3 1356 -1 1 {} H 0.0 {0.384388 0.672953 0.373205} H3 1357 -1 8 {} O 0.0 {0.39573 0.359153 0.367665} O4 1358 -1 1 {} H 0.0 {0.486226 0.68036 0.382299} H4 1359 -1 14 {} Si 0.0 {0.414668 0.557359 0.512144} Si1 1360 -1 8 {} O 0.0 {0.419907 0.572567 0.510956} O1 1361 -1 1 {} H 0.0 {0.428929 0.573316 0.507267} H1 1362 -1 8 {} O 0.0 {0.427006 0.547194 0.513013} O2 1363 -1 1 {} H 0.0 {0.428869 0.543495 0.522028} H2 1364 -1 8 {} O 0.0 {0.406002 0.556399 0.524933} O3 1365 -1 1 {} H 0.0 {0.397133 0.551706 0.523169} H3 1366 -1 8 {} O 0.0 {0.40444 0.552596 0.500942} O4 1367 -1 1 {} H 0.0 {0.407381 0.54338 0.497584} H4 1368 -1 14 {} Si 0.0 {0.463948 0.61929 0.412557} Si1 1369 -1 8 {} O 0.0 {0.476063 0.621435 0.403114} O1 1370 -1 1 {} H 0.0 {0.480219 0.626502 0.396013} H1 1371 -1 8 {} O 0.0 {0.467606 0.618709 0.426977} O2 1372 -1 1 {} H 0.0 {0.468729 0.627474 0.431584} H2 1373 -1 8 {} O 0.0 {0.455744 0.631508 0.409976} O3 1374 -1 1 {} H 0.0 {0.455248 0.646981 0.407371} H3 1375 -1 8 {} O 0.0 {0.456184 0.605772 0.408049} O4 1376 -1 1 {} H 0.0 {0.460605 0.601562 0.400706} H4 1377 -1 14 {} Si 0.0 {0.583582 0.422037 0.331518} Si1 1378 -1 8 {} O 0.0 {0.573238 0.439437 0.327104} O1 1379 -1 1 {} H 0.0 {0.576005 0.446429 0.332814} H1 1380 -1 8 {} O 0.0 {0.577188 0.408686 0.32445} O2 1381 -1 1 {} H 0.0 {0.567727 0.410554 0.322637} H2 1382 -1 8 {} O 0.0 {0.599038 0.423386 0.327959} O3 1383 -1 1 {} H 0.0 {0.602566 0.414366 0.326717} H3 1384 -1 8 {} O 0.0 {0.58337 0.419341 0.346899} O4 1385 -1 1 {} H 0.0 {0.585334 0.409802 0.348756} H4 1386 -1 14 {} Si 0.0 {0.593092 0.618206 0.555857} Si1 1387 -1 8 {} O 0.0 {0.583589 0.622134 0.567425} O1 1388 -1 1 {} H 0.0 {0.575996 0.616021 0.568382} H1 1389 -1 8 {} O 0.0 {0.596451 0.602741 0.557357} O2 1390 -1 1 {} H 0.0 {0.58965 0.596166 0.55251} H2 1391 -1 8 {} O 0.0 {0.585776 0.618899 0.541837} O3 1392 -1 1 {} H 0.0 {0.602804 0.647114 0.631294} H3 1393 -1 8 {} O 0.0 {0.60643 0.626354 0.556513} O4 1394 -1 1 {} H 0.0 {0.607018 0.601789 0.572869} H4 1395 -1 14 {} Si 0.0 {0.417615 0.495052 0.588257} Si1 1396 -1 8 {} O 0.0 {0.40665 0.503947 0.581475} O1 1397 -1 1 {} H 0.0 {0.395345 0.518348 0.579586} H1 1398 -1 8 {} O 0.0 {0.414754 0.496681 0.603695} O2 1399 -1 1 {} H 0.0 {0.422734 0.499787 0.608879} H2 1400 -1 8 {} O 0.0 {0.415996 0.479984 0.585317} O3 1401 -1 1 {} H 0.0 {0.425641 0.475163 0.584569} H3 1402 -1 8 {} O 0.0 {0.432559 0.497506 0.585039} O4 1403 -1 1 {} H 0.0 {0.436504 0.506184 0.589096} H4 1404 -1 14 {} Si 0.0 {0.526345 0.393336 0.58848} Si1 1405 -1 8 {} O 0.0 {0.520498 0.381228 0.595498} O1 1406 -1 1 {} H 0.0 {0.508455 0.369175 0.596196} H1 1407 -1 8 {} O 0.0 {0.533915 0.404029 0.597221} O2 1408 -1 1 {} H 0.0 {0.541217 0.40014 0.603579} H2 1409 -1 8 {} O 0.0 {0.535956 0.388009 0.577073} O3 1410 -1 1 {} H 0.0 {0.541297 0.379508 0.581554} H3 1411 -1 8 {} O 0.0 {0.513751 0.401076 0.583229} O4 1412 -1 1 {} H 0.0 {0.509565 0.40702 0.589803} H4 1413 -1 14 {} Si 0.0 {0.467957 0.654856 0.59103} Si1 1414 -1 8 {} O 0.0 {0.472317 0.666319 0.581601} O1 1415 -1 1 {} H 0.0 {0.479109 0.672082 0.58519} H1 1416 -1 8 {} O 0.0 {0.464721 0.641366 0.583257} O2 1417 -1 1 {} H 0.0 {0.456054 0.64196 0.578188} H2 1418 -1 8 {} O 0.0 {0.477055 0.651239 0.603967} O3 1419 -1 1 {} H 0.0 {0.479698 0.623573 0.639979} H3 1420 -1 8 {} O 0.0 {0.453155 0.658061 0.595443} O4 1421 -1 1 {} H 0.0 {0.445064 0.671008 0.475369} H4 1422 -1 14 {} Si 0.0 {0.489482 0.427196 0.492733} Si1 1423 -1 8 {} O 0.0 {0.503611 0.42799 0.500164} O1 1424 -1 1 {} H 0.0 {0.510346 0.433699 0.494352} H1 1425 -1 8 {} O 0.0 {0.49018 0.415278 0.482394} O2 1426 -1 1 {} H 0.0 {0.495146 0.407944 0.485397} H2 1427 -1 8 {} O 0.0 {0.47929 0.422237 0.503352} O3 1428 -1 1 {} H 0.0 {0.476707 0.42953 0.509825} H3 1429 -1 8 {} O 0.0 {0.486933 0.440179 0.484362} O4 1430 -1 1 {} H 0.0 {0.481576 0.441988 0.475742} H4 1431 -1 14 {} Si 0.0 {0.398918 0.649248 0.368813} Si1 1432 -1 8 {} O 0.0 {0.38824 0.649659 0.381351} O1 1433 -1 1 {} H 0.0 {0.386548 0.649862 0.44162} H1 1434 -1 8 {} O 0.0 {0.388137 0.651485 0.357125} O2 1435 -1 1 {} H 0.0 {0.400486 0.639018 0.410666} H2 1436 -1 8 {} O 0.0 {0.409678 0.66465 0.363018} O3 1437 -1 1 {} H 0.0 {0.404781 0.672347 0.365908} H3 1438 -1 8 {} O 0.0 {0.404006 0.634467 0.364148} O4 1439 -1 1 {} H 0.0 {0.41224 0.63239 0.368865} H4 1440 -1 14 {} Si 0.0 {0.532619 0.572159 0.622384} Si1 1441 -1 8 {} O 0.0 {0.542752 0.560753 0.623287} O1 1442 -1 1 {} H 0.0 {0.586895 0.569932 0.603978} H1 1443 -1 8 {} O 0.0 {0.536768 0.58184 0.611367} O2 1444 -1 1 {} H 0.0 {0.530493 0.581279 0.603261} H2 1445 -1 8 {} O 0.0 {0.518444 0.567995 0.618646} O3 1446 -1 1 {} H 0.0 {0.515023 0.559434 0.616211} H3 1447 -1 8 {} O 0.0 {0.534621 0.579262 0.636263} O4 1448 -1 1 {} H 0.0 {0.538763 0.589509 0.634316} H4 1449 -1 14 {} Si 0.0 {0.494001 0.616019 0.348669} Si1 1450 -1 8 {} O 0.0 {0.48219 0.606889 0.353285} O1 1451 -1 1 {} H 0.0 {0.476685 0.603344 0.345735} H1 1452 -1 8 {} O 0.0 {0.509457 0.611723 0.349277} O2 1453 -1 1 {} H 0.0 {0.516376 0.619854 0.350342} H2 1454 -1 8 {} O 0.0 {0.493021 0.620158 0.333487} O3 1455 -1 1 {} H 0.0 {0.468433 0.659868 0.353612} H3 1456 -1 8 {} O 0.0 {0.492248 0.62869 0.357509} O4 1457 -1 1 {} H 0.0 {0.489566 0.636648 0.353192} H4 1458 -1 14 {} Si 0.0 {0.37698 0.460259 0.394578} Si1 1459 -1 8 {} O 0.0 {0.391983 0.461895 0.400177} O1 1460 -1 1 {} H 0.0 {0.398327 0.462247 0.391926} H1 1461 -1 8 {} O 0.0 {0.370959 0.474601 0.394675} O2 1462 -1 1 {} H 0.0 {0.361434 0.474664 0.398055} H2 1463 -1 8 {} O 0.0 {0.379445 0.45722 0.379219} O3 1464 -1 1 {} H 0.0 {0.374808 0.449149 0.376597} H3 1465 -1 8 {} O 0.0 {0.367517 0.450904 0.404112} O4 1466 -1 1 {} H 0.0 {0.370627 0.450914 0.413691} H4 1467 -1 14 {} Si 0.0 {0.420067 0.580382 0.469135} Si1 1468 -1 8 {} O 0.0 {0.415126 0.565594 0.467553} O1 1469 -1 1 {} H 0.0 {0.405688 0.565211 0.470218} H1 1470 -1 8 {} O 0.0 {0.416157 0.586817 0.455532} O2 1471 -1 1 {} H 0.0 {0.413414 0.579677 0.448526} H2 1472 -1 8 {} O 0.0 {0.435026 0.583535 0.469249} O3 1473 -1 1 {} H 0.0 {0.437891 0.586775 0.460596} H3 1474 -1 8 {} O 0.0 {0.478673 0.603129 0.448171} O4 1475 -1 1 {} H 0.0 {0.47442 0.608138 0.440898} H4 1476 -1 14 {} Si 0.0 {0.357738 0.459617 0.585418} Si1 1477 -1 8 {} O 0.0 {0.356491 0.455821 0.600197} O1 1478 -1 1 {} H 0.0 {0.346213 0.454629 0.603031} H1 1479 -1 8 {} O 0.0 {0.34323 0.463511 0.579398} O2 1480 -1 1 {} H 0.0 {0.338332 0.454965 0.576298} H2 1481 -1 8 {} O 0.0 {0.369899 0.469246 0.585772} O3 1482 -1 1 {} H 0.0 {0.37813 0.467438 0.580467} H3 1483 -1 8 {} O 0.0 {0.626667 0.471254 0.590822} O4 1484 -1 1 {} H 0.0 {0.619456 0.469262 0.584283} H4 1485 -1 14 {} Si 0.0 {0.53708 0.628326 0.45764} Si1 1486 -1 8 {} O 0.0 {0.53645 0.638858 0.469251} O1 1487 -1 1 {} H 0.0 {0.531199 0.636214 0.47713} H1 1488 -1 8 {} O 0.0 {0.525033 0.630587 0.447732} O2 1489 -1 1 {} H 0.0 {0.522125 0.622693 0.442479} H2 1490 -1 8 {} O 0.0 {0.551014 0.628293 0.450305} O3 1491 -1 1 {} H 0.0 {0.551699 0.622364 0.44225} H3 1492 -1 8 {} O 0.0 {0.535048 0.614452 0.465555} O4 1493 -1 1 {} H 0.0 {0.519549 0.601539 0.45226} H4 1494 -1 14 {} Si 0.0 {0.428095 0.586914 0.37831} Si1 1495 -1 8 {} O 0.0 {0.42682 0.577365 0.390991} O1 1496 -1 1 {} H 0.0 {0.417068 0.576557 0.393952} H1 1497 -1 8 {} O 0.0 {0.442482 0.588575 0.371686} O2 1498 -1 1 {} H 0.0 {0.442957 0.587225 0.362089} H2 1499 -1 8 {} O 0.0 {0.41799 0.580924 0.367632} O3 1500 -1 1 {} H 0.0 {0.422967 0.577609 0.358197} H3 1501 -1 8 {} O 0.0 {0.423517 0.601294 0.380635} O4 1502 -1 1 {} H 0.0 {0.415801 0.602234 0.386049} H4 1503 -1 14 {} Si 0.0 {0.343253 0.57561 0.375078} Si1 1504 -1 8 {} O 0.0 {0.441805 0.551445 0.630281} O1 1505 -1 1 {} H 0.0 {0.32022 0.620589 0.594243} H1 1506 -1 8 {} O 0.0 {0.400432 0.572748 0.644596} O2 1507 -1 1 {} H 0.0 {0.377375 0.543519 0.614222} H2 1508 -1 8 {} O 0.0 {0.344975 0.579379 0.361878} O3 1509 -1 1 {} H 0.0 {0.40711 0.687303 0.414896} H3 1510 -1 8 {} O 0.0 {0.33955 0.560028 0.37462} O4 1511 -1 1 {} H 0.0 {0.343052 0.55507 0.366512} H4 1512 -1 14 {} Si 0.0 {0.409977 0.591874 0.597173} Si1 1513 -1 8 {} O 0.0 {0.40899 0.598608 0.611191} O1 1514 -1 1 {} H 0.0 {0.402508 0.595917 0.618154} H1 1515 -1 8 {} O 0.0 {0.423139 0.595399 0.588613} O2 1516 -1 1 {} H 0.0 {0.42085 0.610405 0.618839} H2 1517 -1 8 {} O 0.0 {0.407276 0.576533 0.597616} O3 1518 -1 1 {} H 0.0 {0.397372 0.559322 0.606359} H3 1519 -1 8 {} O 0.0 {0.396724 0.595787 0.589853} O4 1520 -1 1 {} H 0.0 {0.397529 0.602792 0.583231} H4 1521 -1 14 {} Si 0.0 {0.513615 0.547212 0.433912} Si1 1522 -1 8 {} O 0.0 {0.498837 0.551121 0.429169} O1 1523 -1 1 {} H 0.0 {0.492514 0.551202 0.436572} H1 1524 -1 8 {} O 0.0 {0.522317 0.559814 0.430474} O2 1525 -1 1 {} H 0.0 {0.530155 0.562517 0.436248} H2 1526 -1 8 {} O 0.0 {0.512822 0.543511 0.449375} O3 1527 -1 1 {} H 0.0 {0.518615 0.549459 0.454763} H3 1528 -1 8 {} O 0.0 {0.516652 0.533911 0.426294} O4 1529 -1 1 {} H 0.0 {0.51902 0.535421 0.416719} H4 1530 -1 14 {} Si 0.0 {0.476031 0.564936 0.552272} Si1 1531 -1 8 {} O 0.0 {0.471997 0.557317 0.539443} O1 1532 -1 1 {} H 0.0 {0.468086 0.562446 0.531898} H1 1533 -1 8 {} O 0.0 {0.475374 0.580637 0.550023} O2 1534 -1 1 {} H 0.0 {0.471606 0.585528 0.557872} H2 1535 -1 8 {} O 0.0 {0.467031 0.558823 0.563565} O3 1536 -1 1 {} H 0.0 {0.471655 0.552556 0.569225} H3 1537 -1 8 {} O 0.0 {0.491219 0.564188 0.555463} O4 1538 -1 1 {} H 0.0 {0.479967 0.55228 0.589404} H4 1539 -1 14 {} Si 0.0 {0.599154 0.464296 0.558783} Si1 1540 -1 8 {} O 0.0 {0.584574 0.458311 0.55933} O1 1541 -1 1 {} H 0.0 {0.580928 0.45681 0.550242} H1 1542 -1 8 {} O 0.0 {0.603717 0.465744 0.573616} O2 1543 -1 1 {} H 0.0 {0.597369 0.470766 0.579508} H2 1544 -1 8 {} O 0.0 {0.608973 0.45517 0.550427} O3 1545 -1 1 {} H 0.0 {0.614668 0.448943 0.556833} H3 1546 -1 8 {} O 0.0 {0.598142 0.478068 0.551955} O4 1547 -1 1 {} H 0.0 {0.609638 0.485818 0.537987} H4 1548 -1 14 {} Si 0.0 {0.500688 0.656837 0.555247} Si1 1549 -1 8 {} O 0.0 {0.501951 0.643157 0.54878} O1 1550 -1 1 {} H 0.0 {0.508709 0.640572 0.54214} H1 1551 -1 8 {} O 0.0 {0.485588 0.66181 0.55609} O2 1552 -1 1 {} H 0.0 {0.482362 0.663981 0.564986} H2 1553 -1 8 {} O 0.0 {0.509707 0.657935 0.568174} O3 1554 -1 1 {} H 0.0 {0.517394 0.65054 0.567756} H3 1555 -1 8 {} O 0.0 {0.506967 0.667692 0.545748} O4 1556 -1 1 {} H 0.0 {0.500579 0.671799 0.539675} H4 1557 -1 14 {} Si 0.0 {0.495005 0.651773 0.386877} Si1 1558 -1 8 {} O 0.0 {0.486866 0.638558 0.383756} O1 1559 -1 1 {} H 0.0 {0.490466 0.633814 0.375901} H1 1560 -1 8 {} O 0.0 {0.490523 0.658101 0.401014} O2 1561 -1 1 {} H 0.0 {0.498333 0.357259 0.410462} H2 1562 -1 8 {} O 0.0 {0.509637 0.647235 0.388672} O3 1563 -1 1 {} H 0.0 {0.514385 0.650207 0.396615} H3 1564 -1 8 {} O 0.0 {0.49265 0.663593 0.376976} O4 1565 -1 1 {} H 0.0 {0.487713 0.663163 0.368537} H4 1566 -1 14 {} Si 0.0 {0.360077 0.575796 0.439743} Si1 1567 -1 8 {} O 0.0 {0.348503 0.571913 0.449243} O1 1568 -1 1 {} H 0.0 {0.350076 0.563508 0.453068} H1 1569 -1 8 {} O 0.0 {0.352683 0.575436 0.426183} O2 1570 -1 1 {} H 0.0 {0.377683 0.563131 0.385636} H2 1571 -1 8 {} O 0.0 {0.365483 0.59008 0.442436} O3 1572 -1 1 {} H 0.0 {0.35834 0.595406 0.445512} H3 1573 -1 8 {} O 0.0 {0.370717 0.564081 0.44196} O4 1574 -1 1 {} H 0.0 {0.375513 0.56163 0.434063} H4 1575 -1 14 {} Si 0.0 {0.459446 0.569738 0.499943} Si1 1576 -1 8 {} O 0.0 {0.462416 0.554602 0.498658} O1 1577 -1 1 {} H 0.0 {0.454342 0.549739 0.497755} H1 1578 -1 8 {} O 0.0 {0.460482 0.574254 0.514781} O2 1579 -1 1 {} H 0.0 {0.452356 0.579492 0.51622} H2 1580 -1 8 {} O 0.0 {0.468568 0.579386 0.491908} O3 1581 -1 1 {} H 0.0 {0.492365 0.56677 0.418479} H3 1582 -1 8 {} O 0.0 {0.445057 0.571938 0.495731} O4 1583 -1 1 {} H 0.0 {0.444641 0.571372 0.485609} H4 1584 -1 14 {} Si 0.0 {0.532517 0.450429 0.483109} Si1 1585 -1 8 {} O 0.0 {0.546319 0.445273 0.477867} O1 1586 -1 1 {} H 0.0 {0.552095 0.440761 0.484752} H1 1587 -1 8 {} O 0.0 {0.528255 0.462471 0.473375} O2 1588 -1 1 {} H 0.0 {0.521521 0.459847 0.467082} H2 1589 -1 8 {} O 0.0 {0.523836 0.43707 0.481697} O3 1590 -1 1 {} H 0.0 {0.528927 0.428544 0.482766} H3 1591 -1 8 {} O 0.0 {0.533551 0.453143 0.498393} O4 1592 -1 1 {} H 0.0 {0.524651 0.45507 0.50285} H4 1593 -1 14 {} Si 0.0 {0.367715 0.659502 0.412756} Si1 1594 -1 8 {} O 0.0 {0.368381 0.66217 0.397261} O1 1595 -1 1 {} H 0.0 {0.362142 0.673042 0.488867} H1 1596 -1 8 {} O 0.0 {0.517208 0.594038 0.30277} O2 1597 -1 1 {} H 0.0 {0.522091 0.596228 0.310037} H2 1598 -1 8 {} O 0.0 {0.365774 0.673644 0.418762} O3 1599 -1 1 {} H 0.0 {0.370544 0.680233 0.413325} H3 1600 -1 8 {} O 0.0 {0.358607 0.648463 0.418466} O4 1601 -1 1 {} H 0.0 {0.359155 0.64848 0.428091} H4 1602 -1 14 {} Si 0.0 {0.333273 0.52883 0.418941} Si1 1603 -1 8 {} O 0.0 {0.317609 0.5316 0.417783} O1 1604 -1 1 {} H 0.0 {0.314956 0.530291 0.408087} H1 1605 -1 8 {} O 0.0 {0.336314 0.542646 0.426993} O2 1606 -1 1 {} H 0.0 {0.335137 0.464288 0.424676} H2 1607 -1 8 {} O 0.0 {0.333397 0.52891 0.398453} O3 1608 -1 1 {} H 0.0 {0.342789 0.527458 0.3976} H3 1609 -1 8 {} O 0.0 {0.353 0.524258 0.413563} O4 1610 -1 1 {} H 0.0 {0.354335 0.515475 0.41702} H4 1611 -1 14 {} Si 0.0 {0.399304 0.450457 0.537098} Si1 1612 -1 8 {} O 0.0 {0.403636 0.435178 0.53418} O1 1613 -1 1 {} H 0.0 {0.410246 0.431878 0.541347} H1 1614 -1 8 {} O 0.0 {0.413344 0.457546 0.536831} O2 1615 -1 1 {} H 0.0 {0.416692 0.459974 0.546243} H2 1616 -1 8 {} O 0.0 {0.388638 0.455995 0.527481} O3 1617 -1 1 {} H 0.0 {0.380146 0.457954 0.531637} H3 1618 -1 8 {} O 0.0 {0.39571 0.451287 0.552156} O4 1619 -1 1 {} H 0.0 {0.394426 0.46045 0.556849} H4 1620 -1 14 {} Si 0.0 {0.445711 0.667528 0.355362} Si1 1621 -1 8 {} O 0.0 {0.453311 0.654904 0.356505} O1 1622 -1 1 {} H 0.0 {0.459887 0.617055 0.311507} H1 1623 -1 8 {} O 0.0 {0.453996 0.678167 0.347628} O2 1624 -1 1 {} H 0.0 {0.458682 0.674576 0.33899} H2 1625 -1 8 {} O 0.0 {0.432323 0.663934 0.348046} O3 1626 -1 1 {} H 0.0 {0.448379 0.644568 0.366886} H3 1627 -1 8 {} O 0.0 {0.441633 0.672152 0.369543} O4 1628 -1 1 {} H 0.0 {0.465521 0.65426 0.329402} H4 1629 -1 14 {} Si 0.0 {0.549771 0.47357 0.657372} Si1 1630 -1 8 {} O 0.0 {0.551501 0.488688 0.662261} O1 1631 -1 1 {} H 0.0 {0.476407 0.502654 0.615855} H1 1632 -1 8 {} O 0.0 {0.536728 0.466259 0.658186} O2 1633 -1 1 {} H 0.0 {0.536925 0.456311 0.658329} H2 1634 -1 8 {} O 0.0 {0.551567 0.472862 0.642177} O3 1635 -1 1 {} H 0.0 {0.543086 0.475732 0.636898} H3 1636 -1 8 {} O 0.0 {0.561281 0.464213 0.661543} O4 1637 -1 1 {} H 0.0 {0.560653 0.454813 0.65888} H4 1638 -1 14 {} Si 0.0 {0.588677 0.658261 0.543132} Si1 1639 -1 8 {} O 0.0 {0.342239 0.537679 0.503167} O1 1640 -1 1 {} H 0.0 {0.349776 0.53647 0.509713} H1 1641 -1 8 {} O 0.0 {0.341731 0.568154 0.52856} O2 1642 -1 1 {} H 0.0 {0.347289 0.561086 0.533191} H2 1643 -1 8 {} O 0.0 {0.603194 0.663903 0.541394} O3 1644 -1 1 {} H 0.0 {0.609529 0.656818 0.542054} H3 1645 -1 8 {} O 0.0 {0.592448 0.685837 0.55289} O4 1646 -1 1 {} H 0.0 {0.600939 0.681165 0.55063} H4 1647 -1 14 {} Si 0.0 {0.53199 0.499183 0.513881} Si1 1648 -1 8 {} O 0.0 {0.538424 0.494702 0.500503} O1 1649 -1 1 {} H 0.0 {0.533955 0.49893 0.492543} H1 1650 -1 8 {} O 0.0 {0.529808 0.485955 0.521732} O2 1651 -1 1 {} H 0.0 {0.538647 0.480577 0.523323} H2 1652 -1 8 {} O 0.0 {0.540914 0.510868 0.519624} O3 1653 -1 1 {} H 0.0 {0.541775 0.520208 0.515801} H3 1654 -1 8 {} O 0.0 {0.518061 0.504343 0.508813} O4 1655 -1 1 {} H 0.0 {0.510953 0.497095 0.509199} H4 1656 -1 14 {} Si 0.0 {0.538986 0.631601 0.367499} Si1 1657 -1 8 {} O 0.0 {0.542382 0.620021 0.376782} O1 1658 -1 1 {} H 0.0 {0.548431 0.621373 0.384289} H1 1659 -1 8 {} O 0.0 {0.527582 0.629323 0.357571} O2 1660 -1 1 {} H 0.0 {0.523969 0.640954 0.352838} H2 1661 -1 8 {} O 0.0 {0.535109 0.641396 0.378944} O3 1662 -1 1 {} H 0.0 {0.525544 0.643188 0.378924} H3 1663 -1 8 {} O 0.0 {0.549969 0.638236 0.359738} O4 1664 -1 1 {} H 0.0 {0.534577 0.657063 0.461842} H4 1665 -1 14 {} Si 0.0 {0.575757 0.627291 0.402706} Si1 1666 -1 8 {} O 0.0 {0.574533 0.634312 0.416619} O1 1667 -1 1 {} H 0.0 {0.582019 0.634566 0.422427} H1 1668 -1 8 {} O 0.0 {0.561057 0.623896 0.397578} O2 1669 -1 1 {} H 0.0 {0.554504 0.628475 0.404234} H2 1670 -1 8 {} O 0.0 {0.58206 0.639256 0.395078} O3 1671 -1 1 {} H 0.0 {0.577249 0.644312 0.389025} H3 1672 -1 8 {} O 0.0 {0.583056 0.613298 0.404156} O4 1673 -1 1 {} H 0.0 {0.584139 0.608119 0.395976} H4 1674 -1 14 {} Si 0.0 {0.492511 0.388094 0.376444} Si1 1675 -1 8 {} O 0.0 {0.501911 0.39553 0.366823} O1 1676 -1 1 {} H 0.0 {0.497754 0.402101 0.360696} H1 1677 -1 8 {} O 0.0 {0.499434 0.376301 0.383969} O2 1678 -1 1 {} H 0.0 {0.50901 0.375031 0.381715} H2 1679 -1 8 {} O 0.0 {0.489026 0.39951 0.387683} O3 1680 -1 1 {} H 0.0 {0.495198 0.415837 0.392404} H3 1681 -1 8 {} O 0.0 {0.478494 0.385263 0.372188} O4 1682 -1 1 {} H 0.0 {0.470378 0.388356 0.376882} H4 1683 -1 14 {} Si 0.0 {0.649526 0.49756 0.381266} Si1 1684 -1 8 {} O 0.0 {0.649153 0.482749 0.376058} O1 1685 -1 1 {} H 0.0 {0.624573 0.471372 0.354916} H1 1686 -1 8 {} O 0.0 {0.641046 0.508091 0.372245} O2 1687 -1 1 {} H 0.0 {0.645865 0.510777 0.364742} H2 1688 -1 8 {} O 0.0 {0.64388 0.495847 0.395469} O3 1689 -1 1 {} H 0.0 {0.659306 0.460598 0.414974} H3 1690 -1 8 {} O 0.0 {0.664526 0.501457 0.380182} O4 1691 -1 1 {} H 0.0 {0.671202 0.497215 0.386489} H4 1692 -1 14 {} Si 0.0 {0.471996 0.544484 0.454619} Si1 1693 -1 8 {} O 0.0 {0.474477 0.538826 0.440011} O1 1694 -1 1 {} H 0.0 {0.472537 0.546079 0.432833} H1 1695 -1 8 {} O 0.0 {0.477482 0.533054 0.464184} O2 1696 -1 1 {} H 0.0 {0.48586 0.536307 0.469223} H2 1697 -1 8 {} O 0.0 {0.481471 0.556064 0.453843} O3 1698 -1 1 {} H 0.0 {0.476962 0.564961 0.451835} H3 1699 -1 8 {} O 0.0 {0.456919 0.548945 0.456793} O4 1700 -1 1 {} H 0.0 {0.450435 0.546972 0.463579} H4 1701 -1 14 {} Si 0.0 {0.532117 0.601956 0.475194} Si1 1702 -1 8 {} O 0.0 {0.521789 0.588118 0.486628} O1 1703 -1 1 {} H 0.0 {0.515137 0.585647 0.479741} H1 1704 -1 8 {} O 0.0 {0.530903 0.61225 0.486629} O2 1705 -1 1 {} H 0.0 {0.538358 0.6119 0.4928} H2 1706 -1 8 {} O 0.0 {0.546706 0.597705 0.478225} O3 1707 -1 1 {} H 0.0 {0.55421 0.602928 0.474335} H3 1708 -1 8 {} O 0.0 {0.523062 0.592752 0.4567} O4 1709 -1 1 {} H 0.0 {0.531169 0.591365 0.451847} H4 1710 -1 14 {} Si 0.0 {0.31116 0.612052 0.612578} Si1 1711 -1 8 {} O 0.0 {0.311236 0.619255 0.598389} O1 1712 -1 1 {} H 0.0 {0.116367 0.561213 0.803952} H1 1713 -1 8 {} O 0.0 {0.550786 0.639694 0.659006} O2 1714 -1 1 {} H 0.0 {0.555486 0.649608 0.646976} H2 1715 -1 8 {} O 0.0 {0.307398 0.598745 0.611304} O3 1716 -1 1 {} H 0.0 {0.356146 0.612932 0.620899} H3 1717 -1 8 {} O 0.0 {0.197543 0.327249 0.941595} O4 1718 -1 1 {} H 0.0 {0.633265 0.608266 0.389785} H4 1719 -1 14 {} Si 0.0 {0.431274 0.643295 0.566345} Si1 1720 -1 8 {} O 0.0 {0.445521 0.646391 0.5621} O1 1721 -1 1 {} H 0.0 {0.450843 0.648437 0.554389} H1 1722 -1 8 {} O 0.0 {0.421003 0.651158 0.557488} O2 1723 -1 1 {} H 0.0 {0.412171 0.647273 0.556391} H2 1724 -1 8 {} O 0.0 {0.429444 0.627896 0.567292} O3 1725 -1 1 {} H 0.0 {0.436273 0.623377 0.57273} H3 1726 -1 8 {} O 0.0 {0.430522 0.646566 0.581755} O4 1727 -1 1 {} H 0.0 {0.439163 0.649887 0.585425} H4 1728 -1 14 {} Si 0.0 {0.417146 0.348204 0.378839} Si1 1729 -1 8 {} O 0.0 {0.480822 0.688271 0.380914} O1 1730 -1 1 {} H 0.0 {0.473581 0.687718 0.386653} H1 1731 -1 8 {} O 0.0 {0.510286 0.678 0.417776} O2 1732 -1 1 {} H 0.0 {0.425035 0.368377 0.394889} H2 1733 -1 8 {} O 0.0 {0.414107 0.33291 0.380764} O3 1734 -1 1 {} H 0.0 {0.46383 0.368308 0.321595} H3 1735 -1 8 {} O 0.0 {0.428403 0.349559 0.368371} O4 1736 -1 1 {} H 0.0 {0.4245 0.343938 0.358912} H4 1737 -1 14 {} Si 0.0 {0.554027 0.42681 0.447649} Si1 1738 -1 8 {} O 0.0 {0.538971 0.430349 0.444409} O1 1739 -1 1 {} H 0.0 {0.537871 0.440526 0.444569} H1 1740 -1 8 {} O 0.0 {0.561579 0.438725 0.45438} O2 1741 -1 1 {} H 0.0 {0.556495 0.441019 0.46305} H2 1742 -1 8 {} O 0.0 {0.55263 0.418581 0.460794} O3 1743 -1 1 {} H 0.0 {0.558869 0.411095 0.460683} H3 1744 -1 8 {} O 0.0 {0.56201 0.424534 0.434773} O4 1745 -1 1 {} H 0.0 {0.570222 0.430202 0.433818} H4 1746 -1 14 {} Si 0.0 {0.398884 0.432069 0.586529} Si1 1747 -1 8 {} O 0.0 {0.383349 0.429275 0.586428} O1 1748 -1 1 {} H 0.0 {0.381272 0.420616 0.581772} H1 1749 -1 8 {} O 0.0 {0.403911 0.434627 0.572333} O2 1750 -1 1 {} H 0.0 {0.400082 0.441925 0.567287} H2 1751 -1 8 {} O 0.0 {0.402515 0.445921 0.593648} O3 1752 -1 1 {} H 0.0 {0.411777 0.446709 0.597442} H3 1753 -1 8 {} O 0.0 {0.404904 0.420218 0.593983} O4 1754 -1 1 {} H 0.0 {0.413769 0.420582 0.597849} H4 1755 -1 14 {} Si 0.0 {0.411107 0.47843 0.427291} Si1 1756 -1 8 {} O 0.0 {0.424979 0.483581 0.432714} O1 1757 -1 1 {} H 0.0 {0.42531 0.493148 0.436066} H1 1758 -1 8 {} O 0.0 {0.400776 0.477874 0.43955} O2 1759 -1 1 {} H 0.0 {0.405156 0.477941 0.448047} H2 1760 -1 8 {} O 0.0 {0.405458 0.488036 0.416274} O3 1761 -1 1 {} H 0.0 {0.408126 0.486119 0.406836} H3 1762 -1 8 {} O 0.0 {0.410746 0.464141 0.421114} O4 1763 -1 1 {} H 0.0 {0.404146 0.462804 0.413949} H4 1764 -1 14 {} Si 0.0 {0.511022 0.416386 0.532437} Si1 1765 -1 8 {} O 0.0 {0.520538 0.422723 0.52127} O1 1766 -1 1 {} H 0.0 {0.51543 0.422132 0.512943} H1 1767 -1 8 {} O 0.0 {0.497256 0.424026 0.53022} O2 1768 -1 1 {} H 0.0 {0.494981 0.424103 0.520324} H2 1769 -1 8 {} O 0.0 {0.50995 0.401731 0.527858} O3 1770 -1 1 {} H 0.0 {0.515848 0.396545 0.533251} H3 1771 -1 8 {} O 0.0 {0.516503 0.418419 0.546287} O4 1772 -1 1 {} H 0.0 {0.520563 0.427481 0.54626} H4 1773 -1 14 {} Si 0.0 {0.539158 0.65132 0.4162} Si1 1774 -1 8 {} O 0.0 {0.535934 0.652267 0.432015} O1 1775 -1 1 {} H 0.0 {0.536745 0.643596 0.436776} H1 1776 -1 8 {} O 0.0 {0.537371 0.637256 0.409904} O2 1777 -1 1 {} H 0.0 {0.536349 0.637531 0.400006} H2 1778 -1 8 {} O 0.0 {0.526919 0.658349 0.410285} O3 1779 -1 1 {} H 0.0 {0.522856 0.665987 0.414462} H3 1780 -1 8 {} O 0.0 {0.552663 0.65816 0.412528} O4 1781 -1 1 {} H 0.0 {0.559472 0.651884 0.408436} H4 1782 -1 14 {} Si 0.0 {0.570224 0.509903 0.545375} Si1 1783 -1 8 {} O 0.0 {0.566339 0.504208 0.530512} O1 1784 -1 1 {} H 0.0 {0.672924 0.438792 0.548851} H1 1785 -1 8 {} O 0.0 {0.575599 0.56964 0.446742} O2 1786 -1 1 {} H 0.0 {0.569458 0.568007 0.453409} H2 1787 -1 8 {} O 0.0 {0.571892 0.497069 0.554487} O3 1788 -1 1 {} H 0.0 {0.571366 0.49673 0.563955} H3 1789 -1 8 {} O 0.0 {0.583301 0.51446 0.544} O4 1790 -1 1 {} H 0.0 {0.59041 0.483643 0.553168} H4 1791 -1 14 {} Si 0.0 {0.43656 0.600052 0.53751} Si1 1792 -1 8 {} O 0.0 {0.443214 0.613278 0.53278} O1 1793 -1 1 {} H 0.0 {0.452599 0.613456 0.535748} H1 1794 -1 8 {} O 0.0 {0.438019 0.589323 0.526249} O2 1795 -1 1 {} H 0.0 {0.428991 0.586207 0.523087} H2 1796 -1 8 {} O 0.0 {0.443631 0.59442 0.550519} O3 1797 -1 1 {} H 0.0 {0.439769 0.587246 0.555528} H3 1798 -1 8 {} O 0.0 {0.421397 0.600786 0.540471} O4 1799 -1 1 {} H 0.0 {0.418059 0.609203 0.536153} H4 1800 -1 14 {} Si 0.0 {0.427376 0.409433 0.555169} Si1 1801 -1 8 {} O 0.0 {0.439772 0.404219 0.54703} O1 1802 -1 1 {} H 0.0 {0.443151 0.411386 0.541691} H1 1803 -1 8 {} O 0.0 {0.430683 0.407057 0.570098} O2 1804 -1 1 {} H 0.0 {0.434974 0.397954 0.570494} H2 1805 -1 8 {} O 0.0 {0.423958 0.424502 0.553007} O3 1806 -1 1 {} H 0.0 {0.418785 0.427423 0.560651} H3 1807 -1 8 {} O 0.0 {0.416121 0.399446 0.552277} O4 1808 -1 1 {} H 0.0 {0.418612 0.390805 0.54819} H4 1809 -1 14 {} Si 0.0 {0.592206 0.533367 0.33659} Si1 1810 -1 8 {} O 0.0 {0.591399 0.547158 0.343914} O1 1811 -1 1 {} H 0.0 {0.583975 0.547575 0.351068} H1 1812 -1 8 {} O 0.0 {0.602256 0.524204 0.345139} O2 1813 -1 1 {} H 0.0 {0.607551 0.528113 0.352956} H2 1814 -1 8 {} O 0.0 {0.580067 0.527936 0.333191} O3 1815 -1 1 {} H 0.0 {0.648888 0.475888 0.383109} H3 1816 -1 8 {} O 0.0 {0.511448 0.57439 0.657327} O4 1817 -1 1 {} H 0.0 {0.52071 0.572653 0.657772} H4 1818 -1 14 {} Si 0.0 {0.432053 0.564409 0.57075} Si1 1819 -1 8 {} O 0.0 {0.428788 0.570227 0.556979} O1 1820 -1 1 {} H 0.0 {0.435997 0.531861 0.59277} H1 1821 -1 8 {} O 0.0 {0.440274 0.551057 0.570226} O2 1822 -1 1 {} H 0.0 {0.449806 0.552561 0.566521} H2 1823 -1 8 {} O 0.0 {0.439931 0.575213 0.578861} O3 1824 -1 1 {} H 0.0 {0.434539 0.581514 0.584255} H3 1825 -1 8 {} O 0.0 {0.418198 0.562703 0.57617} O4 1826 -1 1 {} H 0.0 {0.410876 0.571993 0.589208} H4 1827 -1 14 {} Si 0.0 {0.382105 0.665191 0.602719} Si1 1828 -1 8 {} O 0.0 {0.410279 0.37165 0.49592} O1 1829 -1 1 {} H 0.0 {0.412324 0.381194 0.495062} H1 1830 -1 8 {} O 0.0 {0.384208 0.653784 0.613845} O2 1831 -1 1 {} H 0.0 {0.393073 0.650921 0.61351} H2 1832 -1 8 {} O 0.0 {0.395176 0.671129 0.596132} O3 1833 -1 1 {} H 0.0 {0.395866 0.668259 0.587052} H3 1834 -1 8 {} O 0.0 {0.376258 0.6771 0.61123} O4 1835 -1 1 {} H 0.0 {0.368395 0.680394 0.606401} H4 1836 -1 14 {} Si 0.0 {0.451432 0.438563 0.523042} Si1 1837 -1 8 {} O 0.0 {0.445535 0.449266 0.532439} O1 1838 -1 1 {} H 0.0 {0.436099 0.45156 0.530755} H1 1839 -1 8 {} O 0.0 {0.450581 0.425873 0.532292} O2 1840 -1 1 {} H 0.0 {0.458807 0.424538 0.537469} H2 1841 -1 8 {} O 0.0 {0.442654 0.438994 0.510283} O3 1842 -1 1 {} H 0.0 {0.500842 0.685754 0.516475} H3 1843 -1 8 {} O 0.0 {0.466849 0.44201 0.519819} O4 1844 -1 1 {} H 0.0 {0.468966 0.451131 0.517256} H4 1845 -1 14 {} Si 0.0 {0.471409 0.49726 0.478305} Si1 1846 -1 8 {} O 0.0 {0.478786 0.489351 0.466668} O1 1847 -1 1 {} H 0.0 {0.48368 0.494727 0.460136} H1 1848 -1 8 {} O 0.0 {0.459268 0.488477 0.483803} O2 1849 -1 1 {} H 0.0 {0.452103 0.486241 0.477591} H2 1850 -1 8 {} O 0.0 {0.480409 0.50124 0.490002} O3 1851 -1 1 {} H 0.0 {0.480484 0.510681 0.492395} H3 1852 -1 8 {} O 0.0 {0.465457 0.510366 0.471712} O4 1853 -1 1 {} H 0.0 {0.472238 0.515907 0.467301} H4 1854 -1 14 {} Si 0.0 {0.639179 0.45741 0.406598} Si1 1855 -1 8 {} O 0.0 {0.630673 0.440879 0.395448} O1 1856 -1 1 {} H 0.0 {0.459091 0.430237 0.330176} H1 1857 -1 8 {} O 0.0 {0.186071 0.348186 0.937062} O2 1858 -1 1 {} H 0.0 {0.173683 0.341996 0.929349} H2 1859 -1 8 {} O 0.0 {0.635298 0.473085 0.407913} O3 1860 -1 1 {} H 0.0 {0.642014 0.486524 0.398935} H3 1861 -1 8 {} O 0.0 {0.653487 0.452982 0.411993} O4 1862 -1 1 {} H 0.0 {0.11242 0.36586 0.316566} H4 1863 -1 14 {} Si 0.0 {0.648071 0.503564 0.595646} Si1 1864 -1 8 {} O 0.0 {0.641387 0.445895 0.586094} O1 1865 -1 1 {} H 0.0 {0.637713 0.454499 0.587889} H1 1866 -1 8 {} O 0.0 {0.32118 0.615186 0.624454} O2 1867 -1 1 {} H 0.0 {0.312643 0.585185 0.598376} H2 1868 -1 8 {} O 0.0 {0.634608 0.507957 0.600561} O3 1869 -1 1 {} H 0.0 {0.583295 0.51385 0.659411} H3 1870 -1 8 {} O 0.0 {0.4267 0.553069 0.608855} O4 1871 -1 1 {} H 0.0 {0.433421 0.551511 0.615791} H4 1872 -1 14 {} Si 0.0 {0.464498 0.657846 0.525792} Si1 1873 -1 8 {} O 0.0 {0.450473 0.659309 0.51946} O1 1874 -1 1 {} H 0.0 {0.449361 0.652804 0.512103} H1 1875 -1 8 {} O 0.0 {0.471362 0.671485 0.523915} O2 1876 -1 1 {} H 0.0 {0.469911 0.611556 0.502609} H2 1877 -1 8 {} O 0.0 {0.463769 0.652892 0.540559} O3 1878 -1 1 {} H 0.0 {0.470864 0.656499 0.546056} H3 1879 -1 8 {} O 0.0 {0.472389 0.646893 0.51747} O4 1880 -1 1 {} H 0.0 {0.476992 0.640892 0.523727} H4 1881 -1 14 {} Si 0.0 {0.607765 0.419896 0.405778} Si1 1882 -1 8 {} O 0.0 {0.607758 0.411991 0.419621} O1 1883 -1 1 {} H 0.0 {0.607296 0.417824 0.427447} H1 1884 -1 8 {} O 0.0 {0.621381 0.415791 0.399462} O2 1885 -1 1 {} H 0.0 {0.627273 0.423497 0.397383} H2 1886 -1 8 {} O 0.0 {0.596264 0.414797 0.395731} O3 1887 -1 1 {} H 0.0 {0.598095 0.40683 0.3911} H3 1888 -1 8 {} O 0.0 {0.608237 0.435471 0.408556} O4 1889 -1 1 {} H 0.0 {0.616063 0.439785 0.403743} H4 1890 -1 14 {} Si 0.0 {0.383191 0.62969 0.458916} Si1 1891 -1 8 {} O 0.0 {0.379421 0.63841 0.447472} O1 1892 -1 1 {} H 0.0 {0.365048 0.643899 0.447852} H1 1893 -1 8 {} O 0.0 {0.369659 0.624234 0.463803} O2 1894 -1 1 {} H 0.0 {0.361914 0.631271 0.465327} H2 1895 -1 8 {} O 0.0 {0.393447 0.619428 0.454365} O3 1896 -1 1 {} H 0.0 {0.330188 0.642541 0.459532} H3 1897 -1 8 {} O 0.0 {0.389189 0.640089 0.468239} O4 1898 -1 1 {} H 0.0 {0.400645 0.633841 0.49885} H4 1899 -1 14 {} Si 0.0 {0.50721 0.62254 0.594129} Si1 1900 -1 8 {} O 0.0 {0.510035 0.621676 0.578884} O1 1901 -1 1 {} H 0.0 {0.516267 0.628748 0.574571} H1 1902 -1 8 {} O 0.0 {0.492879 0.62811 0.598598} O2 1903 -1 1 {} H 0.0 {0.486058 0.623545 0.593346} H2 1904 -1 8 {} O 0.0 {0.50881 0.609587 0.602108} O3 1905 -1 1 {} H 0.0 {0.510048 0.611142 0.612317} H3 1906 -1 8 {} O 0.0 {0.517763 0.632306 0.601245} O4 1907 -1 1 {} H 0.0 {0.514961 0.642198 0.601197} H4 1908 -1 14 {} Si 0.0 {0.609618 0.622239 0.507814} Si1 1909 -1 8 {} O 0.0 {0.595949 0.621049 0.50078} O1 1910 -1 1 {} H 0.0 {0.588955 0.613914 0.502691} H1 1911 -1 8 {} O 0.0 {0.620144 0.613022 0.500676} O2 1912 -1 1 {} H 0.0 {0.617019 0.604254 0.498286} H2 1913 -1 8 {} O 0.0 {0.615597 0.636262 0.507032} O3 1914 -1 1 {} H 0.0 {0.571132 0.663127 0.619048} H3 1915 -1 8 {} O 0.0 {0.606396 0.61697 0.522511} O4 1916 -1 1 {} H 0.0 {0.612212 0.609374 0.524586} H4 1917 -1 14 {} Si 0.0 {0.39905 0.617043 0.401712} Si1 1918 -1 8 {} O 0.0 {0.396559 0.632433 0.400998} O1 1919 -1 1 {} H 0.0 {0.391473 0.642819 0.38865} H1 1920 -1 8 {} O 0.0 {0.413764 0.613803 0.406759} O2 1921 -1 1 {} H 0.0 {0.420218 0.620309 0.40205} H2 1922 -1 8 {} O 0.0 {0.388911 0.608574 0.410615} O3 1923 -1 1 {} H 0.0 {0.392537 0.605688 0.418914} H3 1924 -1 8 {} O 0.0 {0.398688 0.610553 0.387588} O4 1925 -1 1 {} H 0.0 {0.390737 0.604639 0.386198} H4 1926 -1 14 {} Si 0.0 {0.465041 0.4412 0.383998} Si1 1927 -1 8 {} O 0.0 {0.473211 0.453613 0.379755} O1 1928 -1 1 {} H 0.0 {0.470379 0.459072 0.372612} H1 1929 -1 8 {} O 0.0 {0.472908 0.430799 0.375673} O2 1930 -1 1 {} H 0.0 {0.48164 0.4268 0.379023} H2 1931 -1 8 {} O 0.0 {0.466728 0.438168 0.399525} O3 1932 -1 1 {} H 0.0 {0.476025 0.435642 0.402602} H3 1933 -1 8 {} O 0.0 {0.451157 0.442913 0.378015} O4 1934 -1 1 {} H 0.0 {0.443575 0.440355 0.383192} H4 1935 -1 14 {} Si 0.0 {0.509367 0.408115 0.446632} Si1 1936 -1 8 {} O 0.0 {0.496021 0.410578 0.454054} O1 1937 -1 1 {} H 0.0 {0.497208 0.414087 0.46334} H1 1938 -1 8 {} O 0.0 {0.5097 0.395136 0.437046} O2 1939 -1 1 {} H 0.0 {0.502885 0.392329 0.431071} H2 1940 -1 8 {} O 0.0 {0.51174 0.420178 0.437144} O3 1941 -1 1 {} H 0.0 {0.513328 0.418766 0.427906} H3 1942 -1 8 {} O 0.0 {0.522984 0.408921 0.455449} O4 1943 -1 1 {} H 0.0 {0.529134 0.415059 0.451689} H4 1944 -1 14 {} Si 0.0 {0.403844 0.38779 0.424361} Si1 1945 -1 8 {} O 0.0 {0.401714 0.385608 0.409375} O1 1946 -1 1 {} H 0.0 {0.406196 0.391786 0.403241} H1 1947 -1 8 {} O 0.0 {0.393033 0.379983 0.433178} O2 1948 -1 1 {} H 0.0 {0.402418 0.401215 0.373957} H2 1949 -1 8 {} O 0.0 {0.418305 0.382123 0.42754} O3 1950 -1 1 {} H 0.0 {0.425828 0.38575 0.421612} H3 1951 -1 8 {} O 0.0 {0.401849 0.403658 0.426989} O4 1952 -1 1 {} H 0.0 {0.396812 0.404783 0.435509} H4 1953 -1 14 {} Si 0.0 {0.421194 0.484157 0.471205} Si1 1954 -1 8 {} O 0.0 {0.418215 0.49212 0.485045} O1 1955 -1 1 {} H 0.0 {0.409018 0.490592 0.4875} H1 1956 -1 8 {} O 0.0 {0.436327 0.478196 0.472532} O2 1957 -1 1 {} H 0.0 {0.440861 0.473289 0.46513} H2 1958 -1 8 {} O 0.0 {0.409619 0.474857 0.465689} O3 1959 -1 1 {} H 0.0 {0.413087 0.466064 0.46325} H3 1960 -1 8 {} O 0.0 {0.42428 0.496337 0.461907} O4 1961 -1 1 {} H 0.0 {0.427593 0.504405 0.467682} H4 1962 -1 14 {} Si 0.0 {0.427097 0.431874 0.429278} Si1 1963 -1 8 {} O 0.0 {0.435737 0.432715 0.415959} O1 1964 -1 1 {} H 0.0 {0.442529 0.439943 0.415895} H1 1965 -1 8 {} O 0.0 {0.427021 0.41608 0.431918} O2 1966 -1 1 {} H 0.0 {0.417694 0.412545 0.429662} H2 1967 -1 8 {} O 0.0 {0.433533 0.439196 0.44063} O3 1968 -1 1 {} H 0.0 {0.44324 0.440768 0.443352} H3 1969 -1 8 {} O 0.0 {0.41252 0.436577 0.425678} O4 1970 -1 1 {} H 0.0 {0.411815 0.445431 0.422195} H4 1971 -1 14 {} Si 0.0 {0.587946 0.574234 0.535788} Si1 1972 -1 8 {} O 0.0 {0.581572 0.585919 0.543484} O1 1973 -1 1 {} H 0.0 {0.568641 0.593432 0.531812} H1 1974 -1 8 {} O 0.0 {0.576632 0.563898 0.534123} O2 1975 -1 1 {} H 0.0 {0.572381 0.563709 0.52552} H2 1976 -1 8 {} O 0.0 {0.590763 0.580083 0.521677} O3 1977 -1 1 {} H 0.0 {0.596574 0.573992 0.514552} H3 1978 -1 8 {} O 0.0 {0.599876 0.571248 0.545589} O4 1979 -1 1 {} H 0.0 {0.608272 0.631481 0.564916} H4 1980 -1 14 {} Si 0.0 {0.541282 0.519794 0.564208} Si1 1981 -1 8 {} O 0.0 {0.529554 0.526711 0.557891} O1 1982 -1 1 {} H 0.0 {0.521856 0.53108 0.555703} H1 1983 -1 8 {} O 0.0 {0.535267 0.505606 0.565428} O2 1984 -1 1 {} H 0.0 {0.528757 0.500872 0.571144} H2 1985 -1 8 {} O 0.0 {0.555246 0.522681 0.557778} O3 1986 -1 1 {} H 0.0 {0.556568 0.532354 0.555622} H3 1987 -1 8 {} O 0.0 {0.542481 0.520545 0.57972} O4 1988 -1 1 {} H 0.0 {0.551745 0.519975 0.582834} H4 1989 -1 14 {} Si 0.0 {0.338851 0.505714 0.374009} Si1 1990 -1 8 {} O 0.0 {0.347054 0.49379 0.379498} O1 1991 -1 1 {} H 0.0 {0.346639 0.491033 0.390213} H1 1992 -1 8 {} O 0.0 {0.327154 0.507737 0.384443} O2 1993 -1 1 {} H 0.0 {0.329328 0.516865 0.389975} H2 1994 -1 8 {} O 0.0 {0.347572 0.518189 0.372408} O3 1995 -1 1 {} H 0.0 {0.354462 0.521287 0.37837} H3 1996 -1 8 {} O 0.0 {0.33267 0.50075 0.3603} O4 1997 -1 1 {} H 0.0 {0.335913 0.506789 0.353011} H4 1998 -1 14 {} Si 0.0 {0.557033 0.542152 0.365427} Si1 1999 -1 8 {} O 0.0 {0.555353 0.529335 0.373956} O1 2000 -1 1 {} H 0.0 {0.55278 0.520561 0.369943} H1 2001 -1 8 {} O 0.0 {0.573005 0.54588 0.365357} O2 2002 -1 1 {} H 0.0 {0.575161 0.549562 0.374368} H2 2003 -1 8 {} O 0.0 {0.551576 0.538856 0.350746} O3 2004 -1 1 {} H 0.0 {0.558748 0.533903 0.34532} H3 2005 -1 8 {} O 0.0 {0.549068 0.553976 0.370688} O4 2006 -1 1 {} H 0.0 {0.544307 0.559755 0.364644} H4 2007 -1 14 {} Si 0.0 {0.396654 0.658204 0.42274} Si1 2008 -1 8 {} O 0.0 {0.393848 0.658646 0.438292} O1 2009 -1 1 {} H 0.0 {0.390135 0.64585 0.349381} H1 2010 -1 8 {} O 0.0 {0.382772 0.656695 0.416173} O2 2011 -1 1 {} H 0.0 {0.374937 0.656794 0.39322} H2 2012 -1 8 {} O 0.0 {0.403977 0.670301 0.415854} O3 2013 -1 1 {} H 0.0 {0.412877 0.666213 0.409637} H3 2014 -1 8 {} O 0.0 {0.404655 0.644492 0.421554} O4 2015 -1 1 {} H 0.0 {0.352756 0.673962 0.452959} H4 2016 -1 14 {} Si 0.0 {0.608829 0.634594 0.361485} Si1 2017 -1 8 {} O 0.0 {0.617931 0.639623 0.374041} O1 2018 -1 1 {} H 0.0 {0.614861 0.648308 0.377872} H1 2019 -1 8 {} O 0.0 {0.605097 0.620037 0.364584} O2 2020 -1 1 {} H 0.0 {0.580675 0.621979 0.319742} H2 2021 -1 8 {} O 0.0 {0.595077 0.643457 0.362302} O3 2022 -1 1 {} H 0.0 {0.56303 0.634876 0.351175} H3 2023 -1 8 {} O 0.0 {0.61481 0.63522 0.347198} O4 2024 -1 1 {} H 0.0 {0.615868 0.626335 0.343408} H4 2025 -1 14 {} Si 0.0 {0.509179 0.653004 0.497489} Si1 2026 -1 8 {} O 0.0 {0.516289 0.649096 0.510734} O1 2027 -1 1 {} H 0.0 {0.514833 0.640073 0.514418} H1 2028 -1 8 {} O 0.0 {0.516583 0.665415 0.491075} O2 2029 -1 1 {} H 0.0 {0.516093 0.664428 0.481373} H2 2030 -1 8 {} O 0.0 {0.51109 0.639808 0.489469} O3 2031 -1 1 {} H 0.0 {0.502801 0.636469 0.485645} H3 2032 -1 8 {} O 0.0 {0.494583 0.652909 0.502301} O4 2033 -1 1 {} H 0.0 {0.489572 0.649642 0.509662} H4 2034 -1 14 {} Si 0.0 {0.539877 0.467383 0.357383} Si1 2035 -1 8 {} O 0.0 {0.53362 0.48135 0.360286} O1 2036 -1 1 {} H 0.0 {0.527756 0.434791 0.655412} H1 2037 -1 8 {} O 0.0 {0.529116 0.456707 0.355062} O2 2038 -1 1 {} H 0.0 {0.531349 0.451337 0.347581} H2 2039 -1 8 {} O 0.0 {0.547591 0.468733 0.343681} O3 2040 -1 1 {} H 0.0 {0.547741 0.477863 0.340709} H3 2041 -1 8 {} O 0.0 {0.550743 0.462533 0.367567} O4 2042 -1 1 {} H 0.0 {0.546581 0.463514 0.37662} H4 2043 -1 14 {} Si 0.0 {0.384305 0.542496 0.472395} Si1 2044 -1 8 {} O 0.0 {0.387996 0.55714 0.477628} O1 2045 -1 1 {} H 0.0 {0.392309 0.556491 0.487513} H1 2046 -1 8 {} O 0.0 {0.384445 0.544473 0.457308} O2 2047 -1 1 {} H 0.0 {0.378107 0.55002 0.453256} H2 2048 -1 8 {} O 0.0 {0.390688 0.528329 0.475618} O3 2049 -1 1 {} H 0.0 {0.391022 0.522544 0.467109} H3 2050 -1 8 {} O 0.0 {0.368165 0.541453 0.474225} O4 2051 -1 1 {} H 0.0 {0.364824 0.533483 0.468478} H4 2052 -1 14 {} Si 0.0 {0.302941 0.461832 0.533811} Si1 2053 -1 8 {} O 0.0 {0.314991 0.458426 0.543703} O1 2054 -1 1 {} H 0.0 {0.321708 0.46552 0.54307} H1 2055 -1 8 {} O 0.0 {0.298514 0.448112 0.527346} O2 2056 -1 1 {} H 0.0 {0.302049 0.44016 0.532708} H2 2057 -1 8 {} O 0.0 {0.292862 0.4677 0.543944} O3 2058 -1 1 {} H 0.0 {0.28491 0.462502 0.543313} H3 2059 -1 8 {} O 0.0 {0.307193 0.47434 0.525032} O4 2060 -1 1 {} H 0.0 {0.301516 0.48199 0.526668} H4 2061 -1 14 {} Si 0.0 {0.639688 0.446251 0.383864} Si1 2062 -1 8 {} O 0.0 {0.642053 0.460612 0.389293} O1 2063 -1 1 {} H 0.0 {0.193112 0.338129 0.939762} H1 2064 -1 8 {} O 0.0 {0.438767 0.379976 0.359315} O2 2065 -1 1 {} H 0.0 {0.442783 0.37192 0.356644} H2 2066 -1 8 {} O 0.0 {0.653512 0.440519 0.387288} O3 2067 -1 1 {} H 0.0 {0.656321 0.442955 0.396851} H3 2068 -1 8 {} O 0.0 {0.572043 0.441924 0.681277} O4 2069 -1 1 {} H 0.0 {0.568418 0.449346 0.675725} H4 2070 -1 14 {} Si 0.0 {0.469098 0.467332 0.619776} Si1 2071 -1 8 {} O 0.0 {0.45445 0.471604 0.623096} O1 2072 -1 1 {} H 0.0 {0.425562 0.429854 0.308825} H1 2073 -1 8 {} O 0.0 {0.475845 0.47983 0.612543} O2 2074 -1 1 {} H 0.0 {0.480152 0.477599 0.604393} H2 2075 -1 8 {} O 0.0 {0.477649 0.464284 0.632844} O3 2076 -1 1 {} H 0.0 {0.478168 0.472357 0.638637} H3 2077 -1 8 {} O 0.0 {0.469138 0.455491 0.609697} O4 2078 -1 1 {} H 0.0 {0.476407 0.447791 0.610492} H4 2079 -1 14 {} Si 0.0 {0.566745 0.476788 0.586785} Si1 2080 -1 8 {} O 0.0 {0.582046 0.475668 0.590722} O1 2081 -1 1 {} H 0.0 {0.583925 0.470621 0.599351} H1 2082 -1 8 {} O 0.0 {0.555991 0.477099 0.598947} O2 2083 -1 1 {} H 0.0 {0.557998 0.483849 0.605089} H2 2084 -1 8 {} O 0.0 {0.566124 0.491178 0.581407} O3 2085 -1 1 {} H 0.0 {0.568324 0.499158 0.587019} H3 2086 -1 8 {} O 0.0 {0.561819 0.466891 0.575267} O4 2087 -1 1 {} H 0.0 {0.568677 0.466496 0.568271} H4 2088 -1 14 {} Si 0.0 {0.634586 0.383013 0.456247} Si1 2089 -1 8 {} O 0.0 {0.625499 0.39542 0.46022} O1 2090 -1 1 {} H 0.0 {0.569889 0.368168 0.4281} H1 2091 -1 8 {} O 0.0 {0.302195 0.423571 0.536262} O2 2092 -1 1 {} H 0.0 {0.306965 0.422124 0.528146} H2 2093 -1 8 {} O 0.0 {0.63817 0.384359 0.44066} O3 2094 -1 1 {} H 0.0 {0.630067 0.381466 0.435571} H3 2095 -1 8 {} O 0.0 {0.487119 0.441143 0.64454} O4 2096 -1 1 {} H 0.0 {0.598234 0.359103 0.47273} H4 2097 -1 14 {} Si 0.0 {0.541512 0.328567 0.602141} Si1 2098 -1 8 {} O 0.0 {0.515391 0.686623 0.510153} O1 2099 -1 1 {} H 0.0 {0.520648 0.683796 0.517512} H1 2100 -1 8 {} O 0.0 {0.557735 0.325623 0.602034} O2 2101 -1 1 {} H 0.0 {0.562177 0.33388 0.600785} H2 2102 -1 8 {} O 0.0 {0.535745 0.321738 0.58937} O3 2103 -1 1 {} H 0.0 {0.542277 0.315796 0.585112} H3 2104 -1 8 {} O 0.0 {0.534702 0.324501 0.615969} O4 2105 -1 1 {} H 0.0 {0.433393 0.433893 0.510479} H4 2106 -1 14 {} Si 0.0 {0.305154 0.564237 0.443268} Si1 2107 -1 8 {} O 0.0 {0.640067 0.547619 0.407696} O1 2108 -1 1 {} H 0.0 {0.638909 0.546886 0.398013} H1 2109 -1 8 {} O 0.0 {0.31618 0.55341 0.444864} O2 2110 -1 1 {} H 0.0 {0.318352 0.551265 0.454297} H2 2111 -1 8 {} O 0.0 {0.305621 0.570435 0.429762} O3 2112 -1 1 {} H 0.0 {0.313656 0.569057 0.424604} H3 2113 -1 8 {} O 0.0 {0.309609 0.574522 0.451367} O4 2114 -1 1 {} H 0.0 {0.327896 0.546091 0.430917} H4 2115 -1 14 {} Si 0.0 {0.412549 0.411329 0.506285} Si1 2116 -1 8 {} O 0.0 {0.399223 0.408306 0.514347} O1 2117 -1 1 {} H 0.0 {0.392302 0.415286 0.512159} H1 2118 -1 8 {} O 0.0 {0.408457 0.413275 0.491371} O2 2119 -1 1 {} H 0.0 {0.4122 0.42139 0.486915} H2 2120 -1 8 {} O 0.0 {0.41775 0.425229 0.511477} O3 2121 -1 1 {} H 0.0 {0.412426 0.429218 0.519229} H3 2122 -1 8 {} O 0.0 {0.422557 0.399062 0.505397} O4 2123 -1 1 {} H 0.0 {0.421828 0.392858 0.513268} H4 2124 -1 14 {} Si 0.0 {0.4174 0.47787 0.378111} Si1 2125 -1 8 {} O 0.0 {0.43356 0.477789 0.379007} O1 2126 -1 1 {} H 0.0 {0.436975 0.479395 0.388206} H1 2127 -1 8 {} O 0.0 {0.411237 0.487609 0.388727} O2 2128 -1 1 {} H 0.0 {0.403266 0.492404 0.385317} H2 2129 -1 8 {} O 0.0 {0.412145 0.484302 0.364568} O3 2130 -1 1 {} H 0.0 {0.419338 0.48742 0.358755} H3 2131 -1 8 {} O 0.0 {0.410864 0.463168 0.37896} O4 2132 -1 1 {} H 0.0 {0.403425 0.462126 0.372858} H4 2133 -1 14 {} Si 0.0 {0.584749 0.456787 0.421495} Si1 2134 -1 8 {} O 0.0 {0.579145 0.466446 0.433384} O1 2135 -1 1 {} H 0.0 {0.585027 0.475187 0.434868} H1 2136 -1 8 {} O 0.0 {0.578692 0.442076 0.423237} O2 2137 -1 1 {} H 0.0 {0.573345 0.439381 0.41498} H2 2138 -1 8 {} O 0.0 {0.580709 0.461311 0.407273} O3 2139 -1 1 {} H 0.0 {0.579175 0.453615 0.400821} H3 2140 -1 8 {} O 0.0 {0.600657 0.456906 0.423791} O4 2141 -1 1 {} H 0.0 {0.604089 0.448448 0.421174} H4 2142 -1 14 {} Si 0.0 {0.610135 0.386693 0.33151} Si1 2143 -1 8 {} O 0.0 {0.596989 0.385008 0.323354} O1 2144 -1 1 {} H 0.0 {0.591789 0.393172 0.321857} H1 2145 -1 8 {} O 0.0 {0.533989 0.665321 0.456173} O2 2146 -1 1 {} H 0.0 {0.536131 0.662702 0.44709} H2 2147 -1 8 {} O 0.0 {0.619458 0.373387 0.329254} O3 2148 -1 1 {} H 0.0 {0.61704 0.368329 0.321482} H3 2149 -1 8 {} O 0.0 {0.602419 0.636771 0.303898} O4 2150 -1 1 {} H 0.0 {0.604744 0.645434 0.301328} H4 2151 -1 14 {} Si 0.0 {0.337229 0.429286 0.557711} Si1 2152 -1 8 {} O 0.0 {0.332192 0.444314 0.562762} O1 2153 -1 1 {} H 0.0 {0.325465 0.449156 0.557439} H1 2154 -1 8 {} O 0.0 {0.348008 0.423384 0.567433} O2 2155 -1 1 {} H 0.0 {0.354146 0.430172 0.570582} H2 2156 -1 8 {} O 0.0 {0.324019 0.419553 0.556581} O3 2157 -1 1 {} H 0.0 {0.325295 0.411024 0.561081} H3 2158 -1 8 {} O 0.0 {0.343843 0.43299 0.544519} O4 2159 -1 1 {} H 0.0 {0.339889 0.428409 0.536895} H4 2160 -1 14 {} Si 0.0 {0.652628 0.488369 0.621608} Si1 2161 -1 8 {} O 0.0 {0.641087 0.478529 0.622733} O1 2162 -1 1 {} H 0.0 {0.63487 0.481013 0.630299} H1 2163 -1 8 {} O 0.0 {0.651257 0.498174 0.631348} O2 2164 -1 1 {} H 0.0 {0.413385 0.524494 0.618712} H2 2165 -1 8 {} O 0.0 {0.654164 0.495294 0.607103} O3 2166 -1 1 {} H 0.0 {0.63302 0.47323 0.67058} H3 2167 -1 8 {} O 0.0 {0.482878 0.485885 0.649938} O4 2168 -1 1 {} H 0.0 {0.490766 0.481721 0.654037} H4 2169 -1 14 {} Si 0.0 {0.380078 0.392956 0.371544} Si1 2170 -1 8 {} O 0.0 {0.373616 0.392153 0.357132} O1 2171 -1 1 {} H 0.0 {0.3808 0.389897 0.350219} H1 2172 -1 8 {} O 0.0 {0.394449 0.598265 0.43519} O2 2173 -1 1 {} H 0.0 {0.392789 0.370047 0.430782} H2 2174 -1 8 {} O 0.0 {0.395699 0.395804 0.370435} O3 2175 -1 1 {} H 0.0 {0.317169 0.413977 0.389424} H3 2176 -1 8 {} O 0.0 {0.3711 0.401344 0.381586} O4 2177 -1 1 {} H 0.0 {0.479075 0.43718 0.648047} H4 2178 -1 14 {} Si 0.0 {0.451578 0.358271 0.506965} Si1 2179 -1 8 {} O 0.0 {0.449708 0.371523 0.515549} O1 2180 -1 1 {} H 0.0 {0.458347 0.376771 0.515793} H1 2181 -1 8 {} O 0.0 {0.466519 0.35626 0.502338} O2 2182 -1 1 {} H 0.0 {0.469241 0.346937 0.504591} H2 2183 -1 8 {} O 0.0 {0.445914 0.346177 0.515233} O3 2184 -1 1 {} H 0.0 {0.43959 0.349501 0.521275} H3 2185 -1 8 {} O 0.0 {0.442887 0.359968 0.493976} O4 2186 -1 1 {} H 0.0 {0.441142 0.369014 0.493024} H4 2187 -1 14 {} Si 0.0 {0.474942 0.617451 0.482416} Si1 2188 -1 8 {} O 0.0 {0.466538 0.618326 0.495754} O1 2189 -1 1 {} H 0.0 {0.516926 0.680905 0.502637} H1 2190 -1 8 {} O 0.0 {0.48117 0.603466 0.483323} O2 2191 -1 1 {} H 0.0 {0.475103 0.597088 0.480769} H2 2192 -1 8 {} O 0.0 {0.465121 0.617371 0.470191} O3 2193 -1 1 {} H 0.0 {0.473748 0.604682 0.4564} H3 2194 -1 8 {} O 0.0 {0.485278 0.628817 0.482331} O4 2195 -1 1 {} H 0.0 {0.482454 0.634853 0.47493} H4 2196 -1 14 {} Si 0.0 {0.598891 0.381935 0.353855} Si1 2197 -1 8 {} O 0.0 {0.616501 0.401126 0.328198} O1 2198 -1 1 {} H 0.0 {0.62625 0.400859 0.329672} H1 2199 -1 8 {} O 0.0 {0.598884 0.39044 0.380481} O2 2200 -1 1 {} H 0.0 {0.596246 0.383176 0.386653} H2 2201 -1 8 {} O 0.0 {0.587991 0.393029 0.35587} O3 2202 -1 1 {} H 0.0 {0.587992 0.396687 0.365081} H3 2203 -1 8 {} O 0.0 {0.609578 0.393064 0.353156} O4 2204 -1 1 {} H 0.0 {0.662296 0.427748 0.457823} H4 2205 -1 14 {} Si 0.0 {0.529012 0.615957 0.538212} Si1 2206 -1 8 {} O 0.0 {0.521067 0.604566 0.545369} O1 2207 -1 1 {} H 0.0 {0.512057 0.602684 0.542402} H1 2208 -1 8 {} O 0.0 {0.527415 0.614338 0.522389} O2 2209 -1 1 {} H 0.0 {0.51939 0.609433 0.519798} H2 2210 -1 8 {} O 0.0 {0.523762 0.630044 0.543344} O3 2211 -1 1 {} H 0.0 {0.526474 0.63205 0.553687} H3 2212 -1 8 {} O 0.0 {0.543717 0.614745 0.544017} O4 2213 -1 1 {} H 0.0 {0.547643 0.628552 0.556711} H4 2214 -1 14 {} Si 0.0 {0.596213 0.399097 0.534631} Si1 2215 -1 8 {} O 0.0 {0.588899 0.410826 0.528141} O1 2216 -1 1 {} H 0.0 {0.590279 0.416062 0.520297} H1 2217 -1 8 {} O 0.0 {0.592438 0.399952 0.550465} O2 2218 -1 1 {} H 0.0 {0.586915 0.393929 0.555721} H2 2219 -1 8 {} O 0.0 {0.592221 0.384556 0.529712} O3 2220 -1 1 {} H 0.0 {0.65183 0.3863 0.559792} H3 2221 -1 8 {} O 0.0 {0.611745 0.401178 0.533321} O4 2222 -1 1 {} H 0.0 {0.615115 0.402727 0.523866} H4 2223 -1 14 {} Si 0.0 {0.560842 0.457147 0.524626} Si1 2224 -1 8 {} O 0.0 {0.569586 0.459265 0.511751} O1 2225 -1 1 {} H 0.0 {0.572104 0.468711 0.510857} H1 2226 -1 8 {} O 0.0 {0.551256 0.468833 0.528447} O2 2227 -1 1 {} H 0.0 {0.548098 0.468513 0.537837} H2 2228 -1 8 {} O 0.0 {0.55185 0.444744 0.518735} O3 2229 -1 1 {} H 0.0 {0.54464 0.447004 0.512139} H3 2230 -1 8 {} O 0.0 {0.570849 0.451046 0.535837} O4 2231 -1 1 {} H 0.0 {0.569566 0.441422 0.537502} H4 2232 -1 14 {} Si 0.0 {0.421013 0.510111 0.338069} Si1 2233 -1 8 {} O 0.0 {0.407868 0.515036 0.344342} O1 2234 -1 1 {} H 0.0 {0.408396 0.517278 0.3537} H1 2235 -1 8 {} O 0.0 {0.428491 0.499299 0.345212} O2 2236 -1 1 {} H 0.0 {0.437618 0.495893 0.344428} H2 2237 -1 8 {} O 0.0 {0.420117 0.503257 0.323335} O3 2238 -1 1 {} H 0.0 {0.419361 0.493703 0.322822} H3 2239 -1 8 {} O 0.0 {0.43157 0.521516 0.336814} O4 2240 -1 1 {} H 0.0 {0.440364 0.518808 0.333854} H4 2241 -1 14 {} Si 0.0 {0.431827 0.532028 0.480175} Si1 2242 -1 8 {} O 0.0 {0.441209 0.537159 0.49153} O1 2243 -1 1 {} H 0.0 {0.436911 0.537145 0.50044} H1 2244 -1 8 {} O 0.0 {0.417134 0.533162 0.485659} O2 2245 -1 1 {} H 0.0 {0.409942 0.529557 0.479652} H2 2246 -1 8 {} O 0.0 {0.43253 0.541167 0.467798} O3 2247 -1 1 {} H 0.0 {0.426589 0.548839 0.467174} H3 2248 -1 8 {} O 0.0 {0.437965 0.518176 0.475945} O4 2249 -1 1 {} H 0.0 {0.44775 0.517166 0.475145} H4 2250 -1 14 {} Si 0.0 {0.530321 0.58077 0.345574} Si1 2251 -1 8 {} O 0.0 {0.529598 0.574034 0.330895} O1 2252 -1 1 {} H 0.0 {0.537 0.577575 0.325544} H1 2253 -1 8 {} O 0.0 {0.517081 0.578237 0.354441} O2 2254 -1 1 {} H 0.0 {0.517897 0.577499 0.364134} H2 2255 -1 8 {} O 0.0 {0.542725 0.575365 0.353954} O3 2256 -1 1 {} H 0.0 {0.548319 0.582599 0.357772} H3 2257 -1 8 {} O 0.0 {0.531191 0.596136 0.34315} O4 2258 -1 1 {} H 0.0 {0.52268 0.600458 0.345684} H4 2259 -1 14 {} Si 0.0 {0.455222 0.587112 0.647199} Si1 2260 -1 8 {} O 0.0 {0.405968 0.636443 0.316825} O1 2261 -1 1 {} H 0.0 {0.407653 0.627518 0.313666} H1 2262 -1 8 {} O 0.0 {0.462851 0.578861 0.657975} O2 2263 -1 1 {} H 0.0 {0.457037 0.576376 0.665149} H2 2264 -1 8 {} O 0.0 {0.453311 0.576317 0.635539} O3 2265 -1 1 {} H 0.0 {0.46067 0.577673 0.628872} H3 2266 -1 8 {} O 0.0 {0.441564 0.592662 0.653195} O4 2267 -1 1 {} H 0.0 {0.439156 0.600241 0.648666} H4 2268 -1 14 {} Si 0.0 {0.584722 0.610677 0.461789} Si1 2269 -1 8 {} O 0.0 {0.589932 0.61201 0.446656} O1 2270 -1 1 {} H 0.0 {0.586193 0.605598 0.439242} H1 2271 -1 8 {} O 0.0 {0.569323 0.610023 0.460588} O2 2272 -1 1 {} H 0.0 {0.564761 0.619366 0.460676} H2 2273 -1 8 {} O 0.0 {0.591376 0.59753 0.46698} O3 2274 -1 1 {} H 0.0 {0.595862 0.59232 0.459703} H3 2275 -1 8 {} O 0.0 {0.589887 0.62368 0.4691} O4 2276 -1 1 {} H 0.0 {0.590547 0.622267 0.479093} H4 2277 -1 14 {} Si 0.0 {0.506498 0.413399 0.650601} Si1 2278 -1 8 {} O 0.0 {0.501654 0.412183 0.635406} O1 2279 -1 1 {} H 0.0 {0.505377 0.420193 0.630225} H1 2280 -1 8 {} O 0.0 {0.519466 0.404488 0.65007} O2 2281 -1 1 {} H 0.0 {0.5276 0.409824 0.652541} H2 2282 -1 8 {} O 0.0 {0.51031 0.428363 0.652402} O3 2283 -1 1 {} H 0.0 {0.501951 0.434448 0.650362} H3 2284 -1 8 {} O 0.0 {0.495233 0.412303 0.661428} O4 2285 -1 1 {} H 0.0 {0.48659 0.409142 0.658021} H4 2286 -1 14 {} Si 0.0 {0.47473 0.427585 0.56352} Si1 2287 -1 8 {} O 0.0 {0.489478 0.426172 0.56842} O1 2288 -1 1 {} H 0.0 {0.496166 0.424562 0.561065} H1 2289 -1 8 {} O 0.0 {0.47455 0.425232 0.548063} O2 2290 -1 1 {} H 0.0 {0.480906 0.421519 0.541621} H2 2291 -1 8 {} O 0.0 {0.46486 0.419741 0.571842} O3 2292 -1 1 {} H 0.0 {0.466716 0.40964 0.571974} H3 2293 -1 8 {} O 0.0 {0.472445 0.443009 0.565436} O4 2294 -1 1 {} H 0.0 {0.462393 0.445456 0.565464} H4 2295 -1 14 {} Si 0.0 {0.511847 0.583857 0.576042} Si1 2296 -1 8 {} O 0.0 {0.501422 0.595295 0.571812} O1 2297 -1 1 {} H 0.0 {0.503938 0.6046 0.575148} H1 2298 -1 8 {} O 0.0 {0.519283 0.586644 0.59003} O2 2299 -1 1 {} H 0.0 {0.518389 0.59614 0.592809} H2 2300 -1 8 {} O 0.0 {0.50268 0.572031 0.577532} O3 2301 -1 1 {} H 0.0 {0.481717 0.548421 0.615743} H3 2302 -1 8 {} O 0.0 {0.52217 0.582161 0.564183} O4 2303 -1 1 {} H 0.0 {0.522355 0.59017 0.558104} H4 2304 -1 14 {} Si 0.0 {0.647896 0.642287 0.479495} Si1 2305 -1 8 {} O 0.0 {0.642127 0.638702 0.46749} O1 2306 -1 1 {} H 0.0 {0.608999 0.64404 0.50598} H1 2307 -1 8 {} O 0.0 {0.660235 0.632306 0.480301} O2 2308 -1 1 {} H 0.0 {0.63109 0.635147 0.495548} H2 2309 -1 8 {} O 0.0 {0.584357 0.360508 0.484745} O3 2310 -1 1 {} H 0.0 {0.587537 0.36176 0.493884} H3 2311 -1 8 {} O 0.0 {0.637293 0.641359 0.490628} O4 2312 -1 1 {} H 0.0 {0.622097 0.633827 0.582994} H4 2313 -1 14 {} Si 0.0 {0.621941 0.476633 0.52011} Si1 2314 -1 8 {} O 0.0 {0.635906 0.483266 0.514803} O1 2315 -1 1 {} H 0.0 {0.626901 0.535811 0.497195} H1 2316 -1 8 {} O 0.0 {0.622019 0.462846 0.528228} O2 2317 -1 1 {} H 0.0 {0.615085 0.462356 0.53494} H2 2318 -1 8 {} O 0.0 {0.615383 0.485412 0.530063} O3 2319 -1 1 {} H 0.0 {0.642785 0.476492 0.514618} H3 2320 -1 8 {} O 0.0 {0.613143 0.473937 0.507878} O4 2321 -1 1 {} H 0.0 {0.61547 0.466032 0.502206} H4 2322 -1 14 {} Si 0.0 {0.570768 0.597861 0.370334} Si1 2323 -1 8 {} O 0.0 {0.5775 0.611683 0.366327} O1 2324 -1 1 {} H 0.0 {0.587457 0.639772 0.357142} H1 2325 -1 8 {} O 0.0 {0.570794 0.596566 0.385853} O2 2326 -1 1 {} H 0.0 {0.567979 0.603635 0.391149} H2 2327 -1 8 {} O 0.0 {0.556149 0.598234 0.365281} O3 2328 -1 1 {} H 0.0 {0.549967 0.602997 0.370895} H3 2329 -1 8 {} O 0.0 {0.579659 0.587815 0.36336} O4 2330 -1 1 {} H 0.0 {0.588963 0.586258 0.366599} H4 2331 -1 14 {} Si 0.0 {0.593107 0.546894 0.660856} Si1 2332 -1 8 {} O 0.0 {0.598361 0.538958 0.672746} O1 2333 -1 1 {} H 0.0 {0.596143 0.529392 0.672011} H1 2334 -1 8 {} O 0.0 {0.605338 0.555057 0.653685} O2 2335 -1 1 {} H 0.0 {0.611446 0.513745 0.640384} H2 2336 -1 8 {} O 0.0 {0.586647 0.536613 0.651248} O3 2337 -1 1 {} H 0.0 {0.571595 0.505049 0.675063} H3 2338 -1 8 {} O 0.0 {0.582011 0.556302 0.665733} O4 2339 -1 1 {} H 0.0 {0.572576 0.551972 0.664731} H4 2340 -1 14 {} Si 0.0 {0.654235 0.638111 0.418435} Si1 2341 -1 8 {} O 0.0 {0.64836 0.641851 0.403931} O1 2342 -1 1 {} H 0.0 {0.595491 0.61816 0.367282} H1 2343 -1 8 {} O 0.0 {0.567554 0.373844 0.34713} O2 2344 -1 1 {} H 0.0 {0.568072 0.377039 0.337254} H2 2345 -1 8 {} O 0.0 {0.670134 0.63694 0.41575} O3 2346 -1 1 {} H 0.0 {0.671505 0.642801 0.408539} H3 2347 -1 8 {} O 0.0 {0.686554 0.498292 0.415177} O4 2348 -1 1 {} H 0.0 {0.695236 0.499475 0.411045} H4 2349 -1 14 {} Si 0.0 {0.535916 0.375147 0.457822} Si1 2350 -1 8 {} O 0.0 {0.541645 0.389024 0.459409} O1 2351 -1 1 {} H 0.0 {0.535562 0.396726 0.457623} H1 2352 -1 8 {} O 0.0 {0.548138 0.366057 0.462067} O2 2353 -1 1 {} H 0.0 {0.556687 0.371205 0.463694} H2 2354 -1 8 {} O 0.0 {0.527628 0.375578 0.468991} O3 2355 -1 1 {} H 0.0 {0.591582 0.201853 0.591148} H3 2356 -1 8 {} O 0.0 {0.570565 0.67919 0.406221} O4 2357 -1 1 {} H 0.0 {0.577501 0.672862 0.407557} H4 2358 -1 14 {} Si 0.0 {0.620785 0.357382 0.466546} Si1 2359 -1 8 {} O 0.0 {0.605609 0.357374 0.466657} O1 2360 -1 1 {} H 0.0 {0.648517 0.426464 0.522548} H1 2361 -1 8 {} O 0.0 {0.623896 0.359473 0.479923} O2 2362 -1 1 {} H 0.0 {0.633757 0.372046 0.496225} H2 2363 -1 8 {} O 0.0 {0.333023 0.421446 0.494249} O3 2364 -1 1 {} H 0.0 {0.341219 0.415227 0.496582} H3 2365 -1 8 {} O 0.0 {0.626942 0.369437 0.458435} O4 2366 -1 1 {} H 0.0 {0.576516 0.36618 0.48386} H4 2367 -1 14 {} Si 0.0 {0.366494 0.42825 0.360908} Si1 2368 -1 8 {} O 0.0 {0.36925 0.442572 0.354775} O1 2369 -1 1 {} H 0.0 {0.377816 0.443053 0.349882} H1 2370 -1 8 {} O 0.0 {0.371258 0.41778 0.35045} O2 2371 -1 1 {} H 0.0 {0.36843 0.408402 0.351023} H2 2372 -1 8 {} O 0.0 {0.374293 0.427671 0.374433} O3 2373 -1 1 {} H 0.0 {0.374948 0.419173 0.379216} H3 2374 -1 8 {} O 0.0 {0.351161 0.426898 0.36347} O4 2375 -1 1 {} H 0.0 {0.345514 0.434168 0.360405} H4 2376 -1 14 {} Si 0.0 {0.588428 0.448873 0.622072} Si1 2377 -1 8 {} O 0.0 {0.596099 0.448331 0.635414} O1 2378 -1 1 {} H 0.0 {0.593386 0.438402 0.640911} H1 2379 -1 8 {} O 0.0 {0.5944 0.437933 0.612146} O2 2380 -1 1 {} H 0.0 {0.595897 0.429461 0.615489} H2 2381 -1 8 {} O 0.0 {0.573533 0.444904 0.622772} O3 2382 -1 1 {} H 0.0 {0.569346 0.443975 0.613596} H3 2383 -1 8 {} O 0.0 {0.590343 0.462803 0.615176} O4 2384 -1 1 {} H 0.0 {0.595892 0.469696 0.621664} H4 2385 -1 14 {} Si 0.0 {0.356674 0.546338 0.605978} Si1 2386 -1 8 {} O 0.0 {0.363223 0.547243 0.591552} O1 2387 -1 1 {} H 0.0 {0.345234 0.552962 0.566477} H1 2388 -1 8 {} O 0.0 {0.351467 0.560281 0.610784} O2 2389 -1 1 {} H 0.0 {0.348593 0.566234 0.60365} H2 2390 -1 8 {} O 0.0 {0.343855 0.537764 0.6057} O3 2391 -1 1 {} H 0.0 {0.409621 0.575437 0.642387} H3 2392 -1 8 {} O 0.0 {0.368279 0.539786 0.615568} O4 2393 -1 1 {} H 0.0 {0.400078 0.563604 0.639893} H4 2394 -1 14 {} Si 0.0 {0.385101 0.504361 0.506495} Si1 2395 -1 8 {} O 0.0 {0.387549 0.519256 0.502987} O1 2396 -1 1 {} H 0.0 {0.388139 0.520203 0.493256} H1 2397 -1 8 {} O 0.0 {0.392765 0.50088 0.520054} O2 2398 -1 1 {} H 0.0 {0.400394 0.506775 0.519941} H2 2399 -1 8 {} O 0.0 {0.370231 0.501575 0.507418} O3 2400 -1 1 {} H 0.0 {0.369097 0.493648 0.51308} H3 2401 -1 8 {} O 0.0 {0.391276 0.494712 0.496036} O4 2402 -1 1 {} H 0.0 {0.389446 0.485018 0.498048} H4 2403 -1 14 {} Si 0.0 {0.555039 0.511325 0.406753} Si1 2404 -1 8 {} O 0.0 {0.552979 0.500252 0.395534} O1 2405 -1 1 {} H 0.0 {0.555499 0.491884 0.39989} H1 2406 -1 8 {} O 0.0 {0.543486 0.50887 0.416564} O2 2407 -1 1 {} H 0.0 {0.545774 0.502007 0.423313} H2 2408 -1 8 {} O 0.0 {0.568918 0.50745 0.413851} O3 2409 -1 1 {} H 0.0 {0.570154 0.512485 0.421648} H3 2410 -1 8 {} O 0.0 {0.553963 0.5256 0.401806} O4 2411 -1 1 {} H 0.0 {0.552957 0.52643 0.392376} H4 2412 -1 14 {} Si 0.0 {0.381715 0.488472 0.339063} Si1 2413 -1 8 {} O 0.0 {0.396628 0.484485 0.340888} O1 2414 -1 1 {} H 0.0 {0.399434 0.485946 0.350127} H1 2415 -1 8 {} O 0.0 {0.379745 0.50374 0.336334} O2 2416 -1 1 {} H 0.0 {0.38774 0.508187 0.337663} H2 2417 -1 8 {} O 0.0 {0.375587 0.48093 0.326568} O3 2418 -1 1 {} H 0.0 {0.374225 0.487205 0.319934} H3 2419 -1 8 {} O 0.0 {0.374906 0.486332 0.35279} O4 2420 -1 1 {} H 0.0 {0.369007 0.47871 0.351997} H4 2421 -1 14 {} Si 0.0 {0.572493 0.515868 0.605417} Si1 2422 -1 8 {} O 0.0 {0.571516 0.519385 0.590263} O1 2423 -1 1 {} H 0.0 {0.577397 0.526367 0.587265} H1 2424 -1 8 {} O 0.0 {0.587096 0.516021 0.612973} O2 2425 -1 1 {} H 0.0 {0.594069 0.515832 0.605562} H2 2426 -1 8 {} O 0.0 {0.563265 0.526105 0.612108} O3 2427 -1 1 {} H 0.0 {0.553961 0.528215 0.611477} H3 2428 -1 8 {} O 0.0 {0.56776 0.501105 0.607992} O4 2429 -1 1 {} H 0.0 {0.569518 0.4972 0.617061} H4 2430 -1 14 {} Si 0.0 {0.470741 0.51489 0.320201} Si1 2431 -1 8 {} O 0.0 {0.458135 0.520271 0.327631} O1 2432 -1 1 {} H 0.0 {0.459669 0.522614 0.337296} H1 2433 -1 8 {} O 0.0 {0.468071 0.507631 0.306272} O2 2434 -1 1 {} H 0.0 {0.472329 0.511769 0.29865} H2 2435 -1 8 {} O 0.0 {0.478535 0.52822 0.318123} O3 2436 -1 1 {} H 0.0 {0.483654 0.531699 0.326285} H3 2437 -1 8 {} O 0.0 {0.47997 0.506439 0.329321} O4 2438 -1 1 {} H 0.0 {0.488719 0.5106 0.331436} H4 2439 -1 14 {} Si 0.0 {0.403969 0.565598 0.419216} Si1 2440 -1 8 {} O 0.0 {0.413614 0.552873 0.418087} O1 2441 -1 1 {} H 0.0 {0.411712 0.546046 0.425287} H1 2442 -1 8 {} O 0.0 {0.403952 0.575005 0.406542} O2 2443 -1 1 {} H 0.0 {0.39438 0.576226 0.402623} H2 2444 -1 8 {} O 0.0 {0.389372 0.560514 0.421705} O3 2445 -1 1 {} H 0.0 {0.387855 0.551495 0.416715} H3 2446 -1 8 {} O 0.0 {0.407097 0.573578 0.432148} O4 2447 -1 1 {} H 0.0 {0.403903 0.583332 0.432359} H4 2448 -1 14 {} Si 0.0 {0.549349 0.550492 0.503429} Si1 2449 -1 8 {} O 0.0 {0.536712 0.558281 0.499297} O1 2450 -1 1 {} H 0.0 {0.533333 0.566776 0.50361} H1 2451 -1 8 {} O 0.0 {0.545753 0.538125 0.512798} O2 2452 -1 1 {} H 0.0 {0.541127 0.540116 0.521342} H2 2453 -1 8 {} O 0.0 {0.560355 0.548914 0.492918} O3 2454 -1 1 {} H 0.0 {0.567773 0.542532 0.496192} H3 2455 -1 8 {} O 0.0 {0.558096 0.560628 0.512013} O4 2456 -1 1 {} H 0.0 {0.556785 0.569983 0.508396} H4 2457 -1 14 {} Si 0.0 {0.471134 0.519397 0.540184} Si1 2458 -1 8 {} O 0.0 {0.459802 0.530852 0.540592} O1 2459 -1 1 {} H 0.0 {0.464222 0.539958 0.541601} H1 2460 -1 8 {} O 0.0 {0.462544 0.506433 0.535487} O2 2461 -1 1 {} H 0.0 {0.464785 0.498138 0.539618} H2 2462 -1 8 {} O 0.0 {0.480884 0.524223 0.529174} O3 2463 -1 1 {} H 0.0 {0.488027 0.529278 0.531753} H3 2464 -1 8 {} O 0.0 {0.478725 0.517038 0.553312} O4 2465 -1 1 {} H 0.0 {0.483592 0.508139 0.554374} H4 2466 -1 14 {} Si 0.0 {0.395837 0.539883 0.573778} Si1 2467 -1 8 {} O 0.0 {0.389158 0.526399 0.578614} O1 2468 -1 1 {} H 0.0 {0.364999 0.510531 0.566532} H1 2469 -1 8 {} O 0.0 {0.386564 0.551443 0.578503} O2 2470 -1 1 {} H 0.0 {0.379247 0.5487 0.584869} H2 2471 -1 8 {} O 0.0 {0.409317 0.539212 0.580194} O3 2472 -1 1 {} H 0.0 {0.368693 0.558785 0.542568} H3 2473 -1 8 {} O 0.0 {0.394715 0.537179 0.558762} O4 2474 -1 1 {} H 0.0 {0.402616 0.531521 0.555412} H4 2475 -1 14 {} Si 0.0 {0.547577 0.557944 0.460863} Si1 2476 -1 8 {} O 0.0 {0.54252 0.567802 0.449615} O1 2477 -1 1 {} H 0.0 {0.54651 0.576665 0.450261} H1 2478 -1 8 {} O 0.0 {0.535024 0.554935 0.470075} O2 2479 -1 1 {} H 0.0 {0.534751 0.559264 0.479477} H2 2480 -1 8 {} O 0.0 {0.552532 0.544482 0.454392} O3 2481 -1 1 {} H 0.0 {0.562356 0.543499 0.454171} H3 2482 -1 8 {} O 0.0 {0.55955 0.564849 0.468553} O4 2483 -1 1 {} H 0.0 {0.561856 0.559808 0.476733} H4 2484 -1 14 {} Si 0.0 {0.50529 0.670653 0.604896} Si1 2485 -1 8 {} O 0.0 {0.496277 0.663656 0.615287} O1 2486 -1 1 {} H 0.0 {0.486854 0.661348 0.613139} H1 2487 -1 8 {} O 0.0 {0.496205 0.676707 0.596446} O2 2488 -1 1 {} H 0.0 {0.445862 0.406453 0.603747} H2 2489 -1 8 {} O 0.0 {0.513685 0.660601 0.595299} O3 2490 -1 1 {} H 0.0 {0.511089 0.662176 0.585737} H3 2491 -1 8 {} O 0.0 {0.447184 0.397602 0.607636} O4 2492 -1 1 {} H 0.0 {0.438763 0.393801 0.607387} H4 2493 -1 14 {} Si 0.0 {0.349286 0.622231 0.602689} Si1 2494 -1 8 {} O 0.0 {0.338151 0.620606 0.592213} O1 2495 -1 1 {} H 0.0 {0.340859 0.615929 0.582955} H1 2496 -1 8 {} O 0.0 {0.347607 0.615862 0.617272} O2 2497 -1 1 {} H 0.0 {0.416096 0.66923 0.552617} H2 2498 -1 8 {} O 0.0 {0.361822 0.614901 0.597026} O3 2499 -1 1 {} H 0.0 {0.364042 0.60628 0.601069} H3 2500 -1 8 {} O 0.0 {0.353789 0.637476 0.605019} O4 2501 -1 1 {} H 0.0 {0.358608 0.638811 0.613239} H4 2502 -1 14 {} Si 0.0 {0.421029 0.541051 0.370485} Si1 2503 -1 8 {} O 0.0 {0.431361 0.542599 0.358606} O1 2504 -1 1 {} H 0.0 {0.429009 0.536254 0.351525} H1 2505 -1 8 {} O 0.0 {0.414036 0.527229 0.369522} O2 2506 -1 1 {} H 0.0 {0.407322 0.523676 0.375913} H2 2507 -1 8 {} O 0.0 {0.429683 0.540686 0.383601} O3 2508 -1 1 {} H 0.0 {0.438721 0.537678 0.383276} H3 2509 -1 8 {} O 0.0 {0.41007 0.5522 0.369164} O4 2510 -1 1 {} H 0.0 {0.413613 0.56145 0.369118} H4 2511 -1 14 {} Si 0.0 {0.510357 0.584731 0.505067} Si1 2512 -1 8 {} O 0.0 {0.497893 0.582534 0.515065} O1 2513 -1 1 {} H 0.0 {0.500113 0.575063 0.521989} H1 2514 -1 8 {} O 0.0 {0.502373 0.575504 0.495682} O2 2515 -1 1 {} H 0.0 {0.501496 0.565394 0.49715} H2 2516 -1 8 {} O 0.0 {0.50994 0.604129 0.507629} O3 2517 -1 1 {} H 0.0 {0.516472 0.607481 0.501208} H3 2518 -1 8 {} O 0.0 {0.522155 0.577997 0.513851} O4 2519 -1 1 {} H 0.0 {0.519035 0.571506 0.520583} H4 2520 -1 14 {} Si 0.0 {0.484625 0.658951 0.338084} Si1 2521 -1 8 {} O 0.0 {0.471677 0.662225 0.33062} O1 2522 -1 1 {} H 0.0 {0.330316 0.562208 0.41446} H1 2523 -1 8 {} O 0.0 {0.479293 0.658328 0.352187} O2 2524 -1 1 {} H 0.0 {0.553225 0.371799 0.353033} H2 2525 -1 8 {} O 0.0 {0.494823 0.647337 0.333815} O3 2526 -1 1 {} H 0.0 {0.50428 0.649133 0.338256} H3 2527 -1 8 {} O 0.0 {0.49331 0.671934 0.339943} O4 2528 -1 1 {} H 0.0 {0.488102 0.679469 0.344741} H4 2529 -1 14 {} Si 0.0 {0.334252 0.610937 0.463235} Si1 2530 -1 8 {} O 0.0 {0.327002 0.624379 0.462742} O1 2531 -1 1 {} H 0.0 {0.317197 0.622793 0.461383} H1 2532 -1 8 {} O 0.0 {0.346536 0.61264 0.452242} O2 2533 -1 1 {} H 0.0 {0.355373 0.614031 0.456358} H2 2534 -1 8 {} O 0.0 {0.339823 0.607198 0.477846} O3 2535 -1 1 {} H 0.0 {0.344713 0.59121 0.485031} H3 2536 -1 8 {} O 0.0 {0.325752 0.598687 0.459222} O4 2537 -1 1 {} H 0.0 {0.322943 0.590992 0.455341} H4 2538 -1 14 {} Si 0.0 {0.577001 0.494553 0.494334} Si1 2539 -1 8 {} O 0.0 {0.589651 0.497401 0.48584} O1 2540 -1 1 {} H 0.0 {0.590307 0.491044 0.476875} H1 2541 -1 8 {} O 0.0 {0.582313 0.481412 0.502359} O2 2542 -1 1 {} H 0.0 {0.592522 0.482465 0.503506} H2 2543 -1 8 {} O 0.0 {0.574583 0.507272 0.503092} O3 2544 -1 1 {} H 0.0 {0.570776 0.504734 0.512063} H3 2545 -1 8 {} O 0.0 {0.563284 0.489805 0.487495} O4 2546 -1 1 {} H 0.0 {0.555356 0.49468 0.491293} H4 2547 -1 14 {} Si 0.0 {0.606154 0.48206 0.452983} Si1 2548 -1 8 {} O 0.0 {0.590489 0.489018 0.439622} O1 2549 -1 1 {} H 0.0 {0.594207 0.49179 0.431549} H1 2550 -1 8 {} O 0.0 {0.590094 0.480458 0.464946} O2 2551 -1 1 {} H 0.0 {0.582572 0.484046 0.459483} H2 2552 -1 8 {} O 0.0 {0.612742 0.476822 0.439753} O3 2553 -1 1 {} H 0.0 {0.610003 0.467603 0.436428} H3 2554 -1 8 {} O 0.0 {0.613002 0.470759 0.460811} O4 2555 -1 1 {} H 0.0 {0.609243 0.461752 0.460468} H4 2556 -1 14 {} Si 0.0 {0.534276 0.615322 0.631089} Si1 2557 -1 8 {} O 0.0 {0.544067 0.603716 0.633282} O1 2558 -1 1 {} H 0.0 {0.557261 0.606046 0.628801} H1 2559 -1 8 {} O 0.0 {0.520431 0.609394 0.628157} O2 2560 -1 1 {} H 0.0 {0.515022 0.606867 0.636972} H2 2561 -1 8 {} O 0.0 {0.532561 0.623016 0.644397} O3 2562 -1 1 {} H 0.0 {0.639889 0.519678 0.564245} H3 2563 -1 8 {} O 0.0 {0.541049 0.625043 0.620548} O4 2564 -1 1 {} H 0.0 {0.534751 0.627677 0.613759} H4 2565 -1 14 {} Si 0.0 {0.333956 0.487781 0.482912} Si1 2566 -1 8 {} O 0.0 {0.641864 0.473925 0.468455} O1 2567 -1 1 {} H 0.0 {0.633646 0.473091 0.473597} H1 2568 -1 8 {} O 0.0 {0.330639 0.498265 0.493279} O2 2569 -1 1 {} H 0.0 {0.335727 0.496979 0.501397} H2 2570 -1 8 {} O 0.0 {0.653727 0.393242 0.574559} O3 2571 -1 1 {} H 0.0 {0.647201 0.400634 0.572165} H3 2572 -1 8 {} O 0.0 {0.104396 0.365012 0.320867} O4 2573 -1 1 {} H 0.0 {0.688293 0.476086 0.39582} H4 2574 -1 14 {} Si 0.0 {0.426669 0.444369 0.478499} Si1 2575 -1 8 {} O 0.0 {0.424772 0.429209 0.475273} O1 2576 -1 1 {} H 0.0 {0.43299 0.423627 0.475627} H1 2577 -1 8 {} O 0.0 {0.441686 0.444916 0.483416} O2 2578 -1 1 {} H 0.0 {0.44345 0.440966 0.492011} H2 2579 -1 8 {} O 0.0 {0.424326 0.451649 0.465066} O3 2580 -1 1 {} H 0.0 {0.426838 0.446697 0.457185} H3 2581 -1 8 {} O 0.0 {0.41618 0.45017 0.48972} O4 2582 -1 1 {} H 0.0 {0.420009 0.457254 0.495294} H4 2583 -1 14 {} Si 0.0 {0.543883 0.38186 0.374538} Si1 2584 -1 8 {} O 0.0 {0.542598 0.37283 0.355515} O1 2585 -1 1 {} H 0.0 {0.539097 0.380677 0.349444} H1 2586 -1 8 {} O 0.0 {0.530843 0.406532 0.386257} O2 2587 -1 1 {} H 0.0 {0.528564 0.396652 0.385814} H2 2588 -1 8 {} O 0.0 {0.530465 0.378475 0.383557} O3 2589 -1 1 {} H 0.0 {0.532302 0.371754 0.391371} H3 2590 -1 8 {} O 0.0 {0.555478 0.379326 0.381562} O4 2591 -1 1 {} H 0.0 {0.571499 0.381631 0.35158} H4 2592 -1 14 {} Si 0.0 {0.577461 0.370567 0.570031} Si1 2593 -1 8 {} O 0.0 {0.563373 0.366277 0.566481} O1 2594 -1 1 {} H 0.0 {0.556329 0.365673 0.57476} H1 2595 -1 8 {} O 0.0 {0.587649 0.368449 0.557845} O2 2596 -1 1 {} H 0.0 {0.601156 0.363315 0.591588} H2 2597 -1 8 {} O 0.0 {0.578586 0.386142 0.570474} O3 2598 -1 1 {} H 0.0 {0.570356 0.390973 0.567811} H3 2599 -1 8 {} O 0.0 {0.584256 0.36296 0.582322} O4 2600 -1 1 {} H 0.0 {0.601142 0.389374 0.577402} H4 2601 -1 14 {} Si 0.0 {0.527057 0.459126 0.555331} Si1 2602 -1 8 {} O 0.0 {0.519145 0.467727 0.545532} O1 2603 -1 1 {} H 0.0 {0.523499 0.470827 0.537519} H1 2604 -1 8 {} O 0.0 {0.522387 0.462971 0.569981} O2 2605 -1 1 {} H 0.0 {0.52951 0.462248 0.576834} H2 2606 -1 8 {} O 0.0 {0.526946 0.444137 0.550348} O3 2607 -1 1 {} H 0.0 {0.535576 0.439601 0.55179} H3 2608 -1 8 {} O 0.0 {0.542219 0.463044 0.553799} O4 2609 -1 1 {} H 0.0 {0.547589 0.464251 0.563201} H4 2610 -1 14 {} Si 0.0 {0.532509 0.496651 0.357453} Si1 2611 -1 8 {} O 0.0 {0.48234 0.509353 0.618665} O1 2612 -1 1 {} H 0.0 {0.489772 0.50465 0.622917} H1 2613 -1 8 {} O 0.0 {0.540584 0.499018 0.344734} O2 2614 -1 1 {} H 0.0 {0.536533 0.507016 0.340445} H2 2615 -1 8 {} O 0.0 {0.517684 0.500861 0.357823} O3 2616 -1 1 {} H 0.0 {0.512473 0.495485 0.36413} H3 2617 -1 8 {} O 0.0 {0.540413 0.504929 0.367459} O4 2618 -1 1 {} H 0.0 {0.542599 0.499038 0.375215} H4 2619 -1 14 {} Si 0.0 {0.416467 0.367976 0.533437} Si1 2620 -1 8 {} O 0.0 {0.424481 0.354704 0.531903} O1 2621 -1 1 {} H 0.0 {0.421805 0.347369 0.539005} H1 2622 -1 8 {} O 0.0 {0.412132 0.371825 0.548209} O2 2623 -1 1 {} H 0.0 {0.405785 0.365115 0.551746} H2 2624 -1 8 {} O 0.0 {0.426338 0.380082 0.530604} O3 2625 -1 1 {} H 0.0 {0.770094 0.735656 0.733778} H3 2626 -1 8 {} O 0.0 {0.404773 0.367456 0.523606} O4 2627 -1 1 {} H 0.0 {0.406856 0.367317 0.514272} H4 2628 -1 14 {} Si 0.0 {0.540898 0.379356 0.541411} Si1 2629 -1 8 {} O 0.0 {0.525494 0.379502 0.541823} O1 2630 -1 1 {} H 0.0 {0.520266 0.374451 0.548445} H1 2631 -1 8 {} O 0.0 {0.546935 0.382235 0.527309} O2 2632 -1 1 {} H 0.0 {0.541815 0.389713 0.522317} H2 2633 -1 8 {} O 0.0 {0.544673 0.391251 0.550515} O3 2634 -1 1 {} H 0.0 {0.54053 0.39034 0.560146} H3 2635 -1 8 {} O 0.0 {0.543515 0.365016 0.546685} O4 2636 -1 1 {} H 0.0 {0.511611 0.366861 0.481012} H4 2637 -1 14 {} Si 0.0 {0.474091 0.57139 0.302827} Si1 2638 -1 8 {} O 0.0 {0.468961 0.584988 0.309554} O1 2639 -1 1 {} H 0.0 {0.448372 0.604777 0.29079} H1 2640 -1 8 {} O 0.0 {0.478731 0.691969 0.351501} O2 2641 -1 1 {} H 0.0 {0.385065 0.683852 0.363008} H2 2642 -1 8 {} O 0.0 {0.590258 0.637147 0.633377} O3 2643 -1 1 {} H 0.0 {0.733498 0.356786 0.892233} H3 2644 -1 8 {} O 0.0 {0.478048 0.562719 0.315207} O4 2645 -1 1 {} H 0.0 {0.487294 0.564894 0.318607} H4 2646 -1 14 {} Si 0.0 {0.384432 0.401515 0.46181} Si1 2647 -1 8 {} O 0.0 {0.391342 0.387828 0.459825} O1 2648 -1 1 {} H 0.0 {0.392229 0.385039 0.450462} H1 2649 -1 8 {} O 0.0 {0.370142 0.399481 0.455843} O2 2650 -1 1 {} H 0.0 {0.368818 0.404113 0.447146} H2 2651 -1 8 {} O 0.0 {0.383636 0.406369 0.476984} O3 2652 -1 1 {} H 0.0 {0.392016 0.409072 0.480934} H3 2653 -1 8 {} O 0.0 {0.391551 0.411732 0.45331} O4 2654 -1 1 {} H 0.0 {0.392069 0.420419 0.449197} H4 2655 -1 14 {} Si 0.0 {0.326548 0.428357 0.506808} Si1 2656 -1 8 {} O 0.0 {0.331469 0.442872 0.505492} O1 2657 -1 1 {} H 0.0 {0.327629 0.44767 0.497652} H1 2658 -1 8 {} O 0.0 {0.334121 0.422572 0.519194} O2 2659 -1 1 {} H 0.0 {0.342093 0.415985 0.517004} H2 2660 -1 8 {} O 0.0 {0.422177 0.694143 0.456584} O3 2661 -1 1 {} H 0.0 {0.42982 0.690401 0.461812} H3 2662 -1 8 {} O 0.0 {0.311734 0.428339 0.510185} O4 2663 -1 1 {} H 0.0 {0.424457 0.693108 0.446918} H4 2664 -1 14 {} Si 0.0 {0.498203 0.432475 0.605804} Si1 2665 -1 8 {} O 0.0 {0.509766 0.430006 0.614983} O1 2666 -1 1 {} H 0.0 {0.51923 0.43257 0.612552} H1 2667 -1 8 {} O 0.0 {0.49773 0.420857 0.595362} O2 2668 -1 1 {} H 0.0 {0.495118 0.423201 0.58624} H2 2669 -1 8 {} O 0.0 {0.484773 0.431567 0.613772} O3 2670 -1 1 {} H 0.0 {0.48593 0.428926 0.622893} H3 2671 -1 8 {} O 0.0 {0.49895 0.446296 0.598754} O4 2672 -1 1 {} H 0.0 {0.500305 0.455921 0.596394} H4 2673 -1 14 {} Si 0.0 {0.578399 0.557362 0.405022} Si1 2674 -1 8 {} O 0.0 {0.568783 0.568266 0.400699} O1 2675 -1 1 {} H 0.0 {0.572143 0.576318 0.395242} H1 2676 -1 8 {} O 0.0 {0.583123 0.550009 0.391951} O2 2677 -1 1 {} H 0.0 {0.592793 0.549478 0.390427} H2 2678 -1 8 {} O 0.0 {0.592126 0.5616 0.410551} O3 2679 -1 1 {} H 0.0 {0.593308 0.561096 0.420077} H3 2680 -1 8 {} O 0.0 {0.571138 0.546705 0.414373} O4 2681 -1 1 {} H 0.0 {0.563677 0.541908 0.410582} H4 2682 -1 14 {} Si 0.0 {0.497166 0.657751 0.45522} Si1 2683 -1 8 {} O 0.0 {0.478777 0.658926 0.464803} O1 2684 -1 1 {} H 0.0 {0.476867 0.668779 0.465255} H1 2685 -1 8 {} O 0.0 {0.50864 0.663061 0.464195} O2 2686 -1 1 {} H 0.0 {0.51774 0.664599 0.459421} H2 2687 -1 8 {} O 0.0 {0.498528 0.664831 0.441552} O3 2688 -1 1 {} H 0.0 {0.489721 0.667723 0.438396} H3 2689 -1 8 {} O 0.0 {0.499108 0.642351 0.45505} O4 2690 -1 1 {} H 0.0 {0.507365 0.640515 0.449857} H4 2691 -1 14 {} Si 0.0 {0.610249 0.575005 0.490505} Si1 2692 -1 8 {} O 0.0 {0.607479 0.590428 0.490128} O1 2693 -1 1 {} H 0.0 {0.603028 0.592701 0.481517} H1 2694 -1 8 {} O 0.0 {0.603009 0.568362 0.502287} O2 2695 -1 1 {} H 0.0 {0.655259 0.58346 0.533078} H2 2696 -1 8 {} O 0.0 {0.606364 0.568317 0.477077} O3 2697 -1 1 {} H 0.0 {0.606386 0.554147 0.501832} H3 2698 -1 8 {} O 0.0 {0.625543 0.573213 0.493554} O4 2699 -1 1 {} H 0.0 {0.631051 0.575564 0.486235} H4 2700 -1 14 {} Si 0.0 {0.513835 0.548664 0.53904} Si1 2701 -1 8 {} O 0.0 {0.507693 0.563275 0.535563} O1 2702 -1 1 {} H 0.0 {0.499139 0.565016 0.540856} H1 2703 -1 8 {} O 0.0 {0.505139 0.537205 0.533045} O2 2704 -1 1 {} H 0.0 {0.509373 0.533356 0.525231} H2 2705 -1 8 {} O 0.0 {0.528685 0.549277 0.535792} O3 2706 -1 1 {} H 0.0 {0.534599 0.556099 0.540284} H3 2707 -1 8 {} O 0.0 {0.5112 0.547244 0.5546} O4 2708 -1 1 {} H 0.0 {0.504939 0.55388 0.557912} H4 2709 -1 14 {} Si 0.0 {0.313914 0.669464 0.554598} Si1 2710 -1 8 {} O 0.0 {0.31128 0.659577 0.566395} O1 2711 -1 1 {} H 0.0 {0.315792 0.651186 0.563893} H1 2712 -1 8 {} O 0.0 {0.325767 0.678871 0.556013} O2 2713 -1 1 {} H 0.0 {0.331213 0.677013 0.564061} H2 2714 -1 8 {} O 0.0 {0.346508 0.662373 0.557613} O3 2715 -1 1 {} H 0.0 {0.353871 0.655735 0.558289} H3 2716 -1 8 {} O 0.0 {0.31246 0.664224 0.540525} O4 2717 -1 1 {} H 0.0 {0.31203 0.671835 0.533362} H4 2718 -1 14 {} Si 0.0 {0.544631 0.402079 0.497629} Si1 2719 -1 8 {} O 0.0 {0.539403 0.413357 0.488377} O1 2720 -1 1 {} H 0.0 {0.545669 0.415214 0.480751} H1 2721 -1 8 {} O 0.0 {0.534869 0.391372 0.493415} O2 2722 -1 1 {} H 0.0 {0.533926 0.388335 0.48371} H2 2723 -1 8 {} O 0.0 {0.55892 0.396848 0.493574} O3 2724 -1 1 {} H 0.0 {0.563077 0.390362 0.500037} H3 2725 -1 8 {} O 0.0 {0.54232 0.405568 0.512959} O4 2726 -1 1 {} H 0.0 {0.536723 0.413095 0.515024} H4 2727 -1 14 {} Si 0.0 {0.378071 0.49642 0.611316} Si1 2728 -1 8 {} O 0.0 {0.371841 0.499896 0.625369} O1 2729 -1 1 {} H 0.0 {0.375245 0.508821 0.628046} H1 2730 -1 8 {} O 0.0 {0.385045 0.508482 0.604588} O2 2731 -1 1 {} H 0.0 {0.393961 0.505411 0.601807} H2 2732 -1 8 {} O 0.0 {0.388659 0.48508 0.61115} O3 2733 -1 1 {} H 0.0 {0.395737 0.487271 0.604832} H3 2734 -1 8 {} O 0.0 {0.366627 0.492389 0.601308} O4 2735 -1 1 {} H 0.0 {0.371033 0.48634 0.594512} H4 2736 -1 14 {} Si 0.0 {0.37814 0.456324 0.491672} Si1 2737 -1 8 {} O 0.0 {0.365954 0.462983 0.483093} O1 2738 -1 1 {} H 0.0 {0.366337 0.462613 0.473015} H1 2739 -1 8 {} O 0.0 {0.368954 0.446798 0.49888} O2 2740 -1 1 {} H 0.0 {0.365628 0.44947 0.507479} H2 2741 -1 8 {} O 0.0 {0.389416 0.448783 0.482797} O3 2742 -1 1 {} H 0.0 {0.33439 0.420278 0.475725} H3 2743 -1 8 {} O 0.0 {0.383334 0.467119 0.50168} O4 2744 -1 1 {} H 0.0 {0.384513 0.46368 0.51071} H4 2745 -1 14 {} Si 0.0 {0.451876 0.579751 0.437685} Si1 2746 -1 8 {} O 0.0 {0.442237 0.563068 0.436568} O1 2747 -1 1 {} H 0.0 {0.446197 0.556186 0.44295} H1 2748 -1 8 {} O 0.0 {0.465971 0.579096 0.445084} O2 2749 -1 1 {} H 0.0 {0.471852 0.586946 0.445547} H2 2750 -1 8 {} O 0.0 {0.487423 0.574371 0.415434} O3 2751 -1 1 {} H 0.0 {0.493046 0.582417 0.417406} H3 2752 -1 8 {} O 0.0 {0.442306 0.590136 0.443022} O4 2753 -1 1 {} H 0.0 {0.43743 0.595039 0.436011} H4 2754 -1 14 {} Si 0.0 {0.463916 0.603804 0.580268} Si1 2755 -1 8 {} O 0.0 {0.473751 0.60135 0.568089} O1 2756 -1 1 {} H 0.0 {0.48303 0.599989 0.570958} H1 2757 -1 8 {} O 0.0 {0.469572 0.614531 0.5901} O2 2758 -1 1 {} H 0.0 {0.467558 0.624547 0.58854} H2 2759 -1 8 {} O 0.0 {0.451236 0.610036 0.575113} O3 2760 -1 1 {} H 0.0 {0.44825 0.607845 0.56654} H3 2761 -1 8 {} O 0.0 {0.463081 0.589935 0.587756} O4 2762 -1 1 {} H 0.0 {0.428369 0.631418 0.593576} H4 2763 -1 14 {} Si 0.0 {0.579385 0.56089 0.622541} Si1 2764 -1 8 {} O 0.0 {0.58403 0.560817 0.607594} O1 2765 -1 1 {} H 0.0 {0.570263 0.583056 0.636908} H1 2766 -1 8 {} O 0.0 {0.577123 0.545875 0.626297} O2 2767 -1 1 {} H 0.0 {0.541153 0.548527 0.635127} H2 2768 -1 8 {} O 0.0 {0.590583 0.567015 0.630868} O3 2769 -1 1 {} H 0.0 {0.572159 0.576766 0.669516} H3 2770 -1 8 {} O 0.0 {0.567596 0.569956 0.625023} O4 2771 -1 1 {} H 0.0 {0.557602 0.56574 0.623937} H4 2772 -1 14 {} Si 0.0 {0.47065 0.545619 0.351766} Si1 2773 -1 8 {} O 0.0 {0.458562 0.535568 0.350873} O1 2774 -1 1 {} H 0.0 {0.449718 0.538801 0.353688} H1 2775 -1 8 {} O 0.0 {0.463807 0.559629 0.350328} O2 2776 -1 1 {} H 0.0 {0.468277 0.56678 0.355088} H2 2777 -1 8 {} O 0.0 {0.476738 0.544388 0.366462} O3 2778 -1 1 {} H 0.0 {0.473607 0.551877 0.372529} H3 2779 -1 8 {} O 0.0 {0.482397 0.542238 0.34188} O4 2780 -1 1 {} H 0.0 {0.490701 0.539461 0.346364} H4 2781 -1 14 {} Si 0.0 {0.5289 0.658305 0.338333} Si1 2782 -1 8 {} O 0.0 {0.518656 0.650528 0.34695} O1 2783 -1 1 {} H 0.0 {0.444077 0.665306 0.376954} H1 2784 -1 8 {} O 0.0 {0.521088 0.672205 0.334325} O2 2785 -1 1 {} H 0.0 {0.511267 0.671296 0.335348} H2 2786 -1 8 {} O 0.0 {0.541403 0.659495 0.346969} O3 2787 -1 1 {} H 0.0 {0.596405 0.637277 0.31146} H3 2788 -1 8 {} O 0.0 {0.533504 0.64949 0.327036} O4 2789 -1 1 {} H 0.0 {0.537674 0.654291 0.319559} H4 2790 -1 14 {} Si 0.0 {0.485505 0.375357 0.630554} Si1 2791 -1 8 {} O 0.0 {0.484957 0.377553 0.614935} O1 2792 -1 1 {} H 0.0 {0.490556 0.371779 0.610634} H1 2793 -1 8 {} O 0.0 {0.499172 0.367653 0.632315} O2 2794 -1 1 {} H 0.0 {0.500747 0.3685 0.641969} H2 2795 -1 8 {} O 0.0 {0.484612 0.389321 0.63753} O3 2796 -1 1 {} H 0.0 {0.491579 0.39467 0.634118} H3 2797 -1 8 {} O 0.0 {0.473204 0.366539 0.634332} O4 2798 -1 1 {} H 0.0 {0.467846 0.36538 0.626403} H4 2799 -1 14 {} Si 0.0 {0.555794 0.566203 0.56134} Si1 2800 -1 8 {} O 0.0 {0.549985 0.564713 0.575851} O1 2801 -1 1 {} H 0.0 {0.549891 0.573452 0.58122} H1 2802 -1 8 {} O 0.0 {0.564207 0.553176 0.556897} O2 2803 -1 1 {} H 0.0 {0.570767 0.555564 0.550286} H2 2804 -1 8 {} O 0.0 {0.542973 0.567959 0.552131} O3 2805 -1 1 {} H 0.0 {0.536753 0.574388 0.556086} H3 2806 -1 8 {} O 0.0 {0.563945 0.579361 0.56133} O4 2807 -1 1 {} H 0.0 {0.570728 0.580228 0.552145} H4 2808 -1 14 {} Si 0.0 {0.391373 0.343241 0.594242} Si1 2809 -1 8 {} O 0.0 {0.395418 0.331054 0.599254} O1 2810 -1 1 {} H 0.0 {0.436872 0.360592 0.609463} H1 2811 -1 8 {} O 0.0 {0.372716 0.345061 0.557803} O2 2812 -1 1 {} H 0.0 {0.375174 0.351781 0.55135} H2 2813 -1 8 {} O 0.0 {0.395035 0.361848 0.601995} O3 2814 -1 1 {} H 0.0 {0.391358 0.367321 0.594847} H3 2815 -1 8 {} O 0.0 {0.386157 0.343064 0.579802} O4 2816 -1 1 {} H 0.0 {0.43561 0.376606 0.529472} H4 2817 -1 14 {} Si 0.0 {0.375984 0.442632 0.445892} Si1 2818 -1 8 {} O 0.0 {0.367959 0.429326 0.446741} O1 2819 -1 1 {} H 0.0 {0.39857 0.449675 0.486572} H1 2820 -1 8 {} O 0.0 {0.391244 0.438461 0.444843} O2 2821 -1 1 {} H 0.0 {0.395535 0.438265 0.435753} H2 2822 -1 8 {} O 0.0 {0.373093 0.449273 0.432332} O3 2823 -1 1 {} H 0.0 {0.370325 0.458865 0.433173} H3 2824 -1 8 {} O 0.0 {0.375231 0.451547 0.458999} O4 2825 -1 1 {} H 0.0 {0.382394 0.449624 0.466054} H4 2826 -1 14 {} Si 0.0 {0.5582 0.426179 0.390532} Si1 2827 -1 8 {} O 0.0 {0.545477 0.430439 0.376355} O1 2828 -1 1 {} H 0.0 {0.550588 0.432419 0.367876} H1 2829 -1 8 {} O 0.0 {0.551443 0.416961 0.400854} O2 2830 -1 1 {} H 0.0 {0.541896 0.41561 0.397414} H2 2831 -1 8 {} O 0.0 {0.568501 0.416245 0.385244} O3 2832 -1 1 {} H 0.0 {0.57742 0.416096 0.389663} H3 2833 -1 8 {} O 0.0 {0.562877 0.438596 0.399755} O4 2834 -1 1 {} H 0.0 {0.554752 0.442808 0.403266} H4 2835 -1 14 {} Si 0.0 {0.363542 0.48856 0.435243} Si1 2836 -1 8 {} O 0.0 {0.3738 0.476562 0.431067} O1 2837 -1 1 {} H 0.0 {0.382646 0.478542 0.434783} H1 2838 -1 8 {} O 0.0 {0.371311 0.499957 0.443402} O2 2839 -1 1 {} H 0.0 {0.374276 0.507362 0.437878} H2 2840 -1 8 {} O 0.0 {0.360292 0.494807 0.420997} O3 2841 -1 1 {} H 0.0 {0.380563 0.487828 0.384752} H3 2842 -1 8 {} O 0.0 {0.350155 0.484723 0.442469} O4 2843 -1 1 {} H 0.0 {0.342034 0.484312 0.437216} H4 2844 -1 14 {} Si 0.0 {0.619243 0.421237 0.576748} Si1 2845 -1 8 {} O 0.0 {0.622899 0.434943 0.570299} O1 2846 -1 1 {} H 0.0 {0.629435 0.439675 0.576609} H1 2847 -1 8 {} O 0.0 {0.597326 0.417718 0.5719} O2 2848 -1 1 {} H 0.0 {0.597415 0.411388 0.564082} H2 2849 -1 8 {} O 0.0 {0.629504 0.414321 0.570631} O3 2850 -1 1 {} H 0.0 {0.651786 0.411688 0.528132} H3 2851 -1 8 {} O 0.0 {0.624556 0.422702 0.591577} O4 2852 -1 1 {} H 0.0 {0.631351 0.479694 0.589211} H4 2853 -1 14 {} Si 0.0 {0.397725 0.627004 0.519757} Si1 2854 -1 8 {} O 0.0 {0.389994 0.613979 0.515493} O1 2855 -1 1 {} H 0.0 {0.389503 0.649552 0.468873} H1 2856 -1 8 {} O 0.0 {0.411803 0.62435 0.526085} O2 2857 -1 1 {} H 0.0 {0.416057 0.632611 0.52926} H2 2858 -1 8 {} O 0.0 {0.396618 0.637093 0.507093} O3 2859 -1 1 {} H 0.0 {0.375632 0.602896 0.520003} H3 2860 -1 8 {} O 0.0 {0.388616 0.633904 0.530235} O4 2861 -1 1 {} H 0.0 {0.374052 0.689817 0.481863} H4 2862 -1 14 {} Si 0.0 {0.561486 0.386688 0.420661} Si1 2863 -1 8 {} O 0.0 {0.569023 0.395712 0.431085} O1 2864 -1 1 {} H 0.0 {0.56578 0.40556 0.431417} H1 2865 -1 8 {} O 0.0 {0.54791 0.394235 0.419211} O2 2866 -1 1 {} H 0.0 {0.549117 0.402929 0.414259} H2 2867 -1 8 {} O 0.0 {0.569989 0.386675 0.407648} O3 2868 -1 1 {} H 0.0 {0.565268 0.387117 0.399536} H3 2869 -1 8 {} O 0.0 {0.561131 0.371051 0.424383} O4 2870 -1 1 {} H 0.0 {0.609292 0.393792 0.424489} H4 2871 -1 14 {} Si 0.0 {0.451269 0.423344 0.629177} Si1 2872 -1 8 {} O 0.0 {0.459062 0.431682 0.641066} O1 2873 -1 1 {} H 0.0 {0.482316 0.642927 0.603431} H1 2874 -1 8 {} O 0.0 {0.459263 0.410039 0.627437} O2 2875 -1 1 {} H 0.0 {0.528534 0.398437 0.34488} H2 2876 -1 8 {} O 0.0 {0.32647 0.570264 0.414235} O3 2877 -1 1 {} H 0.0 {0.55925 0.405147 0.372867} H3 2878 -1 8 {} O 0.0 {0.0751373 0.134799 0.59257} O4 2879 -1 1 {} H 0.0 {0.309622 0.592301 0.580668} H4 2880 -1 14 {} Si 0.0 {0.618278 0.524029 0.532844} Si1 2881 -1 8 {} O 0.0 {0.6095 0.535958 0.529151} O1 2882 -1 1 {} H 0.0 {0.65257 0.568934 0.507412} H1 2883 -1 8 {} O 0.0 {0.611337 0.517534 0.5449} O2 2884 -1 1 {} H 0.0 {0.580234 0.524329 0.50343} H2 2885 -1 8 {} O 0.0 {0.619262 0.51411 0.521787} O3 2886 -1 1 {} H 0.0 {0.620083 0.50461 0.52468} H3 2887 -1 8 {} O 0.0 {0.632049 0.529986 0.536148} O4 2888 -1 1 {} H 0.0 {0.630461 0.539227 0.538843} H4 2889 -1 14 {} Si 0.0 {0.517895 0.489369 0.638522} Si1 2890 -1 8 {} O 0.0 {0.527265 0.482052 0.628097} O1 2891 -1 1 {} H 0.0 {0.523186 0.478646 0.620239} H1 2892 -1 8 {} O 0.0 {0.512722 0.482978 0.651955} O2 2893 -1 1 {} H 0.0 {0.519222 0.47738 0.656388} H2 2894 -1 8 {} O 0.0 {0.524605 0.503334 0.641854} O3 2895 -1 1 {} H 0.0 {0.523108 0.510298 0.635275} H3 2896 -1 8 {} O 0.0 {0.50471 0.494247 0.631259} O4 2897 -1 1 {} H 0.0 {0.50576 0.496209 0.621756} H4 2898 -1 14 {} Si 0.0 {0.484575 0.614286 0.529889} Si1 2899 -1 8 {} O 0.0 {0.471029 0.612034 0.537659} O1 2900 -1 1 {} H 0.0 {0.47308 0.606375 0.545724} H1 2901 -1 8 {} O 0.0 {0.482944 0.607384 0.515314} O2 2902 -1 1 {} H 0.0 {0.477838 0.578621 0.494435} H2 2903 -1 8 {} O 0.0 {0.489231 0.629148 0.532025} O3 2904 -1 1 {} H 0.0 {0.487892 0.632684 0.541231} H3 2905 -1 8 {} O 0.0 {0.493699 0.603679 0.537269} O4 2906 -1 1 {} H 0.0 {0.490498 0.593936 0.537311} H4 2907 -1 14 {} Si 0.0 {0.443158 0.629531 0.331953} Si1 2908 -1 8 {} O 0.0 {0.431381 0.639359 0.333464} O1 2909 -1 1 {} H 0.0 {0.423968 0.663539 0.353594} H1 2910 -1 8 {} O 0.0 {0.455053 0.639022 0.33553} O2 2911 -1 1 {} H 0.0 {0.454051 0.644208 0.344397} H2 2912 -1 8 {} O 0.0 {0.439546 0.620581 0.344193} O3 2913 -1 1 {} H 0.0 {0.492348 0.629488 0.331809} H3 2914 -1 8 {} O 0.0 {0.443064 0.622403 0.31807} O4 2915 -1 1 {} H 0.0 {0.434498 0.618654 0.314787} H4 2916 -1 14 {} Si 0.0 {0.64239 0.537035 0.588138} Si1 2917 -1 8 {} O 0.0 {0.656917 0.521249 0.591088} O1 2918 -1 1 {} H 0.0 {0.66146 0.523185 0.599322} H1 2919 -1 8 {} O 0.0 {0.645095 0.551848 0.590625} O2 2920 -1 1 {} H 0.0 {0.641408 0.558931 0.584072} H2 2921 -1 8 {} O 0.0 {0.638016 0.537615 0.574785} O3 2922 -1 1 {} H 0.0 {0.635563 0.545397 0.559814} H3 2923 -1 8 {} O 0.0 {0.643735 0.494735 0.583652} O4 2924 -1 1 {} H 0.0 {0.643243 0.49959 0.574775} H4 2925 -1 14 {} Si 0.0 {0.383111 0.531758 0.393606} Si1 2926 -1 8 {} O 0.0 {0.393047 0.521279 0.388237} O1 2927 -1 1 {} H 0.0 {0.389158 0.512538 0.385624} H1 2928 -1 8 {} O 0.0 {0.387175 0.535074 0.408529} O2 2929 -1 1 {} H 0.0 {0.391526 0.527515 0.413481} H2 2930 -1 8 {} O 0.0 {0.38412 0.5458 0.385784} O3 2931 -1 1 {} H 0.0 {0.392964 0.546328 0.381152} H3 2932 -1 8 {} O 0.0 {0.368565 0.525623 0.392383} O4 2933 -1 1 {} H 0.0 {0.363873 0.523869 0.401672} H4 2934 -1 14 {} Si 0.0 {0.570663 0.585227 0.321509} Si1 2935 -1 8 {} O 0.0 {0.572173 0.580089 0.335954} O1 2936 -1 1 {} H 0.0 {0.574161 0.58316 0.345227} H1 2937 -1 8 {} O 0.0 {0.554967 0.586574 0.320016} O2 2938 -1 1 {} H 0.0 {0.551825 0.596114 0.319309} H2 2939 -1 8 {} O 0.0 {0.576527 0.597793 0.322169} O3 2940 -1 1 {} H 0.0 {0.508218 0.598128 0.303634} H3 2941 -1 8 {} O 0.0 {0.431598 0.696302 0.428429} O4 2942 -1 1 {} H 0.0 {0.42428 0.69886 0.423468} H4 2943 -1 14 {} Si 0.0 {0.612069 0.385302 0.372234} Si1 2944 -1 8 {} O 0.0 {0.4198 0.339739 0.345338} O1 2945 -1 1 {} H 0.0 {0.412192 0.346798 0.345607} H1 2946 -1 8 {} O 0.0 {0.629728 0.384457 0.658097} O2 2947 -1 1 {} H 0.0 {0.630441 0.394231 0.658501} H2 2948 -1 8 {} O 0.0 {0.611297 0.369822 0.370087} O3 2949 -1 1 {} H 0.0 {0.619442 0.3659 0.374481} H3 2950 -1 8 {} O 0.0 {0.62998 0.397821 0.376969} O4 2951 -1 1 {} H 0.0 {0.631299 0.40465 0.37011} H4 2952 -1 14 {} Si 0.0 {0.351612 0.570229 0.489117} Si1 2953 -1 8 {} O 0.0 {0.344425 0.58393 0.491615} O1 2954 -1 1 {} H 0.0 {0.363926 0.679956 0.437347} H1 2955 -1 8 {} O 0.0 {0.350624 0.561948 0.502788} O2 2956 -1 1 {} H 0.0 {0.34618 0.552475 0.500347} H2 2957 -1 8 {} O 0.0 {0.347201 0.559476 0.479035} O3 2958 -1 1 {} H 0.0 {0.353188 0.551381 0.477973} H3 2959 -1 8 {} O 0.0 {0.366906 0.570996 0.488078} O4 2960 -1 1 {} H 0.0 {0.372 0.563987 0.485071} H4 2961 -1 14 {} Si 0.0 {0.495519 0.373105 0.561698} Si1 2962 -1 8 {} O 0.0 {0.493252 0.386889 0.56861} O1 2963 -1 1 {} H 0.0 {0.501551 0.390981 0.572542} H1 2964 -1 8 {} O 0.0 {0.488421 0.371778 0.546961} O2 2965 -1 1 {} H 0.0 {0.479092 0.375887 0.547436} H2 2966 -1 8 {} O 0.0 {0.510392 0.367324 0.56198} O3 2967 -1 1 {} H 0.0 {0.525296 0.327434 0.616023} H3 2968 -1 8 {} O 0.0 {0.487993 0.363214 0.570738} O4 2969 -1 1 {} H 0.0 {0.473983 0.386772 0.571278} H4 2970 -1 14 {} Si 0.0 {0.653137 0.546889 0.46786} Si1 2971 -1 8 {} O 0.0 {0.643816 0.557188 0.467742} O1 2972 -1 1 {} H 0.0 {0.608226 0.572344 0.468189} H1 2973 -1 8 {} O 0.0 {0.660521 0.550437 0.480789} O2 2974 -1 1 {} H 0.0 {0.656491 0.553711 0.488967} H2 2975 -1 8 {} O 0.0 {0.644415 0.534862 0.471472} O3 2976 -1 1 {} H 0.0 {0.642056 0.533282 0.481037} H3 2977 -1 8 {} O 0.0 {0.666296 0.543742 0.449971} O4 2978 -1 1 {} H 0.0 {0.662953 0.549342 0.442725} H4 2979 -1 14 {} Si 0.0 {0.421746 0.680341 0.505146} Si1 2980 -1 8 {} O 0.0 {0.419157 0.667584 0.495865} O1 2981 -1 1 {} H 0.0 {0.414974 0.669734 0.48741} H1 2982 -1 8 {} O 0.0 {0.430331 0.688958 0.49875} O2 2983 -1 1 {} H 0.0 {0.49673 0.362571 0.519542} H2 2984 -1 8 {} O 0.0 {0.497864 0.354025 0.524444} O3 2985 -1 1 {} H 0.0 {0.489716 0.352634 0.529522} H3 2986 -1 8 {} O 0.0 {0.42669 0.677895 0.520098} O4 2987 -1 1 {} H 0.0 {0.435728 0.674134 0.520924} H4 2988 -1 14 {} Si 0.0 {0.504983 0.432527 0.401847} Si1 2989 -1 8 {} O 0.0 {0.512813 0.420976 0.409559} O1 2990 -1 1 {} H 0.0 {0.517955 0.415746 0.402774} H1 2991 -1 8 {} O 0.0 {0.496846 0.4253 0.390066} O2 2992 -1 1 {} H 0.0 {0.522845 0.386282 0.337902} H2 2993 -1 8 {} O 0.0 {0.493283 0.43848 0.410102} O3 2994 -1 1 {} H 0.0 {0.495588 0.443935 0.41817} H3 2995 -1 8 {} O 0.0 {0.51381 0.443565 0.393998} O4 2996 -1 1 {} H 0.0 {0.508336 0.45002 0.388638} H4 2997 -1 14 {} Si 0.0 {0.509429 0.610293 0.425837} Si1 2998 -1 8 {} O 0.0 {0.524138 0.613563 0.423528} O1 2999 -1 1 {} H 0.0 {0.526207 0.62183 0.418396} H1 3000 -1 8 {} O 0.0 {0.504521 0.59797 0.418837} O2 3001 -1 1 {} H 0.0 {0.511299 0.591857 0.415957} H2 3002 -1 8 {} O 0.0 {0.506091 0.608026 0.44163} O3 3003 -1 1 {} H 0.0 {0.496039 0.606722 0.443677} H3 3004 -1 8 {} O 0.0 {0.50016 0.622143 0.420187} O4 3005 -1 1 {} H 0.0 {0.493257 0.620083 0.412967} H4 3006 -1 14 {} Si 0.0 {0.416667 0.364267 0.601993} Si1 3007 -1 8 {} O 0.0 {0.421905 0.361694 0.589327} O1 3008 -1 1 {} H 0.0 {0.470091 0.363283 0.573999} H1 3009 -1 8 {} O 0.0 {0.420888 0.379158 0.600913} O2 3010 -1 1 {} H 0.0 {0.43609 0.373051 0.58119} H2 3011 -1 8 {} O 0.0 {0.445334 0.680842 0.474233} O3 3012 -1 1 {} H 0.0 {0.440993 0.683983 0.482337} H3 3013 -1 8 {} O 0.0 {0.427695 0.356251 0.609148} O4 3014 -1 1 {} H 0.0 {0.450193 0.654161 0.604135} H4 3015 -1 14 {} Si 0.0 {0.477558 0.530591 0.591076} Si1 3016 -1 8 {} O 0.0 {0.489441 0.526646 0.600507} O1 3017 -1 1 {} H 0.0 {0.506868 0.554501 0.322455} H1 3018 -1 8 {} O 0.0 {0.480264 0.544298 0.583501} O2 3019 -1 1 {} H 0.0 {0.496988 0.569439 0.56808} H2 3020 -1 8 {} O 0.0 {0.477737 0.518727 0.580812} O3 3021 -1 1 {} H 0.0 {0.47623 0.521265 0.571528} H3 3022 -1 8 {} O 0.0 {0.463397 0.531376 0.598628} O4 3023 -1 1 {} H 0.0 {0.45604 0.528517 0.59218} H4 3024 -1 14 {} Si 0.0 {0.485752 0.393177 0.334968} Si1 3025 -1 8 {} O 0.0 {0.491609 0.4065 0.341812} O1 3026 -1 1 {} H 0.0 {0.487641 0.414105 0.33803} H1 3027 -1 8 {} O 0.0 {0.49864 0.383783 0.335201} O2 3028 -1 1 {} H 0.0 {0.497503 0.37757 0.342602} H2 3029 -1 8 {} O 0.0 {0.476596 0.384036 0.343195} O3 3030 -1 1 {} H 0.0 {0.477532 0.383262 0.353134} H3 3031 -1 8 {} O 0.0 {0.480541 0.397737 0.321016} O4 3032 -1 1 {} H 0.0 {0.470662 0.397251 0.320667} H4 3033 -1 14 {} Si 0.0 {0.615502 0.622275 0.613726} Si1 3034 -1 8 {} O 0.0 {0.601365 0.619787 0.619438} O1 3035 -1 1 {} H 0.0 {0.597265 0.627871 0.626771} H1 3036 -1 8 {} O 0.0 {0.0920312 0.14986 0.599444} O2 3037 -1 1 {} H 0.0 {0.0892843 0.178041 0.564952} H2 3038 -1 8 {} O 0.0 {0.616292 0.623004 0.597971} O3 3039 -1 1 {} H 0.0 {0.591665 0.616481 0.533977} H3 3040 -1 8 {} O 0.0 {0.618637 0.636832 0.618023} O4 3041 -1 1 {} H 0.0 {0.305411 0.609019 0.581084} H4 3042 -1 14 {} Si 0.0 {0.544584 0.44023 0.595582} Si1 3043 -1 8 {} O 0.0 {0.543062 0.427817 0.585261} O1 3044 -1 1 {} H 0.0 {0.540701 0.419251 0.590141} H1 3045 -1 8 {} O 0.0 {0.537997 0.437415 0.6093} O2 3046 -1 1 {} H 0.0 {0.543985 0.440536 0.616789} H2 3047 -1 8 {} O 0.0 {0.560234 0.442371 0.597623} O3 3048 -1 1 {} H 0.0 {0.56523 0.43781 0.590145} H3 3049 -1 8 {} O 0.0 {0.539992 0.454953 0.590785} O4 3050 -1 1 {} H 0.0 {0.547065 0.461911 0.591494} H4 3051 -1 14 {} Si 0.0 {0.423918 0.517864 0.536151} Si1 3052 -1 8 {} O 0.0 {0.432486 0.530911 0.534841} O1 3053 -1 1 {} H 0.0 {0.442043 0.529945 0.534961} H1 3054 -1 8 {} O 0.0 {0.418224 0.514589 0.521606} O2 3055 -1 1 {} H 0.0 {0.423688 0.508483 0.51682} H2 3056 -1 8 {} O 0.0 {0.433952 0.506604 0.539418} O3 3057 -1 1 {} H 0.0 {0.44398 0.507774 0.537649} H3 3058 -1 8 {} O 0.0 {0.411971 0.518571 0.545662} O4 3059 -1 1 {} H 0.0 {0.408616 0.509043 0.550084} H4 3060 -1 14 {} Si 0.0 {0.515004 0.530359 0.337468} Si1 3061 -1 8 {} O 0.0 {0.510291 0.538347 0.349757} O1 3062 -1 1 {} H 0.0 {0.51286 0.53333 0.358732} H1 3063 -1 8 {} O 0.0 {0.529031 0.525954 0.33981} O2 3064 -1 1 {} H 0.0 {0.536438 0.530298 0.344411} H2 3065 -1 8 {} O 0.0 {0.5044 0.518284 0.337796} O3 3066 -1 1 {} H 0.0 {0.508198 0.510214 0.342066} H3 3067 -1 8 {} O 0.0 {0.514586 0.536775 0.322927} O4 3068 -1 1 {} H 0.0 {0.521766 0.534203 0.317142} H4 3069 -1 14 {} Si 0.0 {0.556198 0.431603 0.336651} Si1 3070 -1 8 {} O 0.0 {0.55978 0.432284 0.351706} O1 3071 -1 1 {} H 0.0 {0.565579 0.424489 0.354047} H1 3072 -1 8 {} O 0.0 {0.552126 0.418625 0.329534} O2 3073 -1 1 {} H 0.0 {0.542523 0.418053 0.32751} H2 3074 -1 8 {} O 0.0 {0.545098 0.441601 0.334636} O3 3075 -1 1 {} H 0.0 {0.548637 0.451212 0.332147} H3 3076 -1 8 {} O 0.0 {0.515897 0.347675 0.545023} O4 3077 -1 1 {} H 0.0 {0.525248 0.35149 0.543293} H4 3078 -1 14 {} Si 0.0 {0.385023 0.339761 0.564805} Si1 3079 -1 8 {} O 0.0 {0.396802 0.346111 0.556684} O1 3080 -1 1 {} H 0.0 {0.405048 0.34011 0.555617} H1 3081 -1 8 {} O 0.0 {0.572478 0.642386 0.543418} O2 3082 -1 1 {} H 0.0 {0.565307 0.639479 0.549506} H2 3083 -1 8 {} O 0.0 {0.364503 0.661431 0.593234} O3 3084 -1 1 {} H 0.0 {0.408013 0.370004 0.486482} H3 3085 -1 8 {} O 0.0 {0.387639 0.324373 0.563289} O4 3086 -1 1 {} H 0.0 {0.37995 0.320949 0.559493} H4 3087 -1 14 {} Si 0.0 {0.644944 0.598121 0.522069} Si1 3088 -1 8 {} O 0.0 {0.629546 0.596761 0.525199} O1 3089 -1 1 {} H 0.0 {0.628462 0.589383 0.531842} H1 3090 -1 8 {} O 0.0 {0.653101 0.584453 0.52369} O2 3091 -1 1 {} H 0.0 {0.342333 0.615691 0.482258} H2 3092 -1 8 {} O 0.0 {0.362249 0.685415 0.445233} O3 3093 -1 1 {} H 0.0 {0.370255 0.684575 0.450881} H3 3094 -1 8 {} O 0.0 {0.650926 0.608609 0.531612} O4 3095 -1 1 {} H 0.0 {0.660215 0.609842 0.530783} H4 3096 -1 14 {} Si 0.0 {0.638299 0.567058 0.553948} Si1 3097 -1 8 {} O 0.0 {0.633578 0.552343 0.552798} O1 3098 -1 1 {} H 0.0 {0.601315 0.516025 0.545936} H1 3099 -1 8 {} O 0.0 {0.638538 0.569204 0.569348} O2 3100 -1 1 {} H 0.0 {0.628611 0.572587 0.572745} H2 3101 -1 8 {} O 0.0 {0.652201 0.568317 0.548272} O3 3102 -1 1 {} H 0.0 {0.654932 0.561102 0.541527} H3 3103 -1 8 {} O 0.0 {0.627359 0.576013 0.547218} O4 3104 -1 1 {} H 0.0 {0.618412 0.57195 0.54705} H4 3105 -1 14 {} Si 0.0 {0.504055 0.645385 0.648889} Si1 3106 -1 8 {} O 0.0 {0.517462 0.644096 0.644928} O1 3107 -1 1 {} H 0.0 {0.565181 0.641465 0.61101} H1 3108 -1 8 {} O 0.0 {0.49751 0.659533 0.644018} O2 3109 -1 1 {} H 0.0 {0.524552 0.629003 0.645063} H2 3110 -1 8 {} O 0.0 {0.540873 0.609398 0.319843} O3 3111 -1 1 {} H 0.0 {0.548283 0.615404 0.319444} H3 3112 -1 8 {} O 0.0 {0.497231 0.634691 0.643} O4 3113 -1 1 {} H 0.0 {0.580352 0.635694 0.580509} H4 3114 -1 14 {} Si 0.0 {0.653817 0.56331 0.414789} Si1 3115 -1 8 {} O 0.0 {0.642179 0.609779 0.393945} O1 3116 -1 1 {} H 0.0 {0.644664 0.618974 0.390406} H1 3117 -1 8 {} O 0.0 {0.650482 0.577337 0.410555} O2 3118 -1 1 {} H 0.0 {0.195209 0.325413 0.950934} H2 3119 -1 8 {} O 0.0 {0.668496 0.561079 0.410824} O3 3120 -1 1 {} H 0.0 {0.672867 0.569174 0.408396} H3 3121 -1 8 {} O 0.0 {0.653226 0.564644 0.430803} O4 3122 -1 1 {} H 0.0 {0.665935 0.578996 0.429601} H4 3123 -1 14 {} Si 0.0 {0.374572 0.589207 0.623598} Si1 3124 -1 8 {} O 0.0 {0.366962 0.576645 0.628197} O1 3125 -1 1 {} H 0.0 {0.359287 0.573099 0.623499} H1 3126 -1 8 {} O 0.0 {0.388645 0.58965 0.628682} O2 3127 -1 1 {} H 0.0 {0.390655 0.582781 0.636757} H2 3128 -1 8 {} O 0.0 {0.373651 0.592313 0.608271} O3 3129 -1 1 {} H 0.0 {0.382551 0.593083 0.603508} H3 3130 -1 8 {} O 0.0 {0.365966 0.600677 0.6311} O4 3131 -1 1 {} H 0.0 {0.360813 0.597159 0.638593} H4 3132 -1 14 {} Si 0.0 {0.39871 0.594608 0.485257} Si1 3133 -1 8 {} O 0.0 {0.401545 0.609975 0.48697} O1 3134 -1 1 {} H 0.0 {0.436199 0.608505 0.452659} H1 3135 -1 8 {} O 0.0 {0.396375 0.590029 0.500118} O2 3136 -1 1 {} H 0.0 {0.403115 0.583376 0.50233} H2 3137 -1 8 {} O 0.0 {0.384928 0.591952 0.478369} O3 3138 -1 1 {} H 0.0 {0.379468 0.586736 0.484877} H3 3139 -1 8 {} O 0.0 {0.410633 0.586733 0.4793} O4 3140 -1 1 {} H 0.0 {0.397383 0.614417 0.479226} H4 3141 -1 14 {} Si 0.0 {0.437365 0.638337 0.486502} Si1 3142 -1 8 {} O 0.0 {0.445615 0.638454 0.499962} O1 3143 -1 1 {} H 0.0 {0.452637 0.631985 0.499857} H1 3144 -1 8 {} O 0.0 {0.441945 0.651319 0.478392} O2 3145 -1 1 {} H 0.0 {0.456204 0.619301 0.474201} H2 3146 -1 8 {} O 0.0 {0.439315 0.625111 0.478475} O3 3147 -1 1 {} H 0.0 {0.435301 0.623961 0.469197} H3 3148 -1 8 {} O 0.0 {0.421655 0.640209 0.490258} O4 3149 -1 1 {} H 0.0 {0.419822 0.64953 0.492612} 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 1 0 0 0 2 1 0 0 3 0 0 0 4 3 0 0 5 0 0 0 6 5 0 0 7 0 0 0 8 7 0 0 10 9 0 0 11 10 0 0 12 9 0 0 13 12 0 0 14 9 0 0 15 14 0 0 16 9 0 0 17 16 0 0 19 18 0 0 20 19 0 0 21 18 0 0 22 21 0 0 23 18 0 0 24 23 0 0 25 18 0 0 26 25 0 0 28 27 0 0 29 28 0 0 30 27 0 0 31 30 0 0 32 27 0 0 33 32 0 0 34 27 0 0 35 34 0 0 37 36 0 0 38 37 0 0 39 36 0 0 40 39 0 0 41 36 0 0 42 41 0 0 43 36 0 0 44 43 0 0 46 45 0 0 47 46 0 0 48 45 0 0 49 48 0 0 50 45 0 0 51 50 0 0 52 45 0 0 53 52 0 0 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} Namespace { ::thread { } } Namespace { ::tsv { } } Namespace { ::tpool { } } Namespace { ::chemistry { } } Namespace { ::chemistry::PeriodicTable { scalar ::chemistry::PeriodicTable::gProperties {symbol {atomic radius} {covalent radius} {atomic number} {atomic mass} {discovery date} {electrical conductivity} {thermal conductivity} {specific heat} electronegativity {boiling point} {melting point} density {atomic volume} {lattice spacing a} structure {c/a, alpha, b/a} {coherent scattering length} {incoherent X-section} {absorption @1.8A} name state valency {ldf spin-polarization energy} {atomic heat of formation at 0 K} {Pettifor index} {alternate radius}} scalar ::chemistry::PeriodicTable::gSymbols {X H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Rf Db Sg Bh Hs Mt Ds Rg Cn Nh Fl Mc Lv Ts Og } scalar ::chemistry::PeriodicTable::gType {{} continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous continuous discrete {} continuous continuous continuous {} discrete discrete continuous continuous discrete continuous} scalar ::chemistry::PeriodicTable::gUnits {{} Ang Ang {} amu {} {10^6 / (cm * ohm)} {W /(cm * K)} {[J/g/K]} {} K\] K {} {} Ang {} {} {1.0E-12 cm} barn barn {} {} {} kJ/mol kJ/mol {} Ang} scalar ::chemistry::PeriodicTable::gNElements 118 scalar ::chemistry::PeriodicTable::gElementData {{X --- --- 0 0.0 ---- --- ---- --- --- --- --- --- --- --- --- --- --- --- --- Dummy --- --- --- --- 999 1.10} {H 0.79 0.32 1 1.00794 1766 --- 0.001815 14.304 2.20 20.268 14.025 0.0899 14.4 3.75 HEX --- -0.374 79.9 0.3326 Hydrogen gas 1 86.64 216.035 103 0.20} {He 0.49 0.93 2 4.002602 1895 --- 0.00152 5.193 --- 4.215 0.95 0.1787 0.0 3.57 HEX --- 0.326 0.0 0.00747 Helium gas 0 0.00 0 1 1.00} {Li 2.05 1.23 3 6.941 1817 0.108 0.847 3.6 0.98 1615 453.7 0.53 13.10 3.49 BCC --- -0.190 0.91 70.5 Lithium solid 1 23.00 157.735 12 0.90} {Be 1.40 0.90 4 9.012182 1798 0.313 2.00 1.82 1.57 2745 1560.0 1.85 5.0 2.29 HEX 1.567 0.779 0.005 0.0076 Beryllium solid 2 0.00 319.753 77 0.80} {B 1.17 0.82 5 10.811 1828 1.0e-12 0.270 1.02 2.04 4275 2300.0 2.34 4.6 8.73 TET 0.576 0.530 1.7 767.0 Boron solid 3 24.72 559.906 86 0.65} {C 0.91 0.77 6 12.011 ???? 0.00061 1.29 0.71 2.55 4470.0 4100.0 2.62 4.58 3.57 DIA --- 0.6648 0.001 0.0035 Carbon solid 4 116.26 711.194 95 0.70} {N 0.75 0.75 7 14.00674 1772 --- 0.0002598 1.04 3.04 77.35 63.14 1.251 17.3 4.039 HEX 1.051 0.936 0.49 1.90 Nitrogen gas 3 293.49 470.818 100 0.80} {O 0.65 0.73 8 15.9994 1774 --- 0.0002674 0.92 3.44 90.18 50.35 1.429 14.0 6.83 CUB --- 0.5805 0.000 0.00019 Oxygen gas 2 142.65 246.795 101 0.90} {F 0.57 0.72 9 18.9984032 1886 --- 0.000279 0.82 3.98 84.95 53.48 1.696 17.1 --- MCL --- 0.5654 0.0008 0.0096 Fluorine gas 1 38.19 77.2745 102 0.95} {Ne 0.51 0.71 10 20.1797 1898 --- 0.000493 0.904 --- 27.096 24.553 0.901 16.7 4.43 FCC --- 0.4547 0.008 0.039 Neon gas 0 0.00 0 2 1.40} {Na 2.23 1.54 11 22.989768 1807 0.139 1.41 1.23 0.93 1156 371.0 0.97 23.7 4.23 BCC --- 0.363 1.62 0.530 Sodium solid 1 19.86 107.763 11 1.10} {Mg 1.72 1.36 12 24.3050 1808 0.226 1.56 1.02 1.31 1363 922 1.74 13.97 3.21 HEX 1.624 0.5375 0.077 0.063 Magnesium solid 2 0.00 145.901 73 0.95} {Al 1.82 1.18 13 26.981539 1825 0.377 2.37 0.90 1.61 2793 933.25 2.70 10.0 4.05 FCC --- 0.3449 0.0085 0.231 Aluminum solid 3 14.66 327.621 80 0.85} {Si 1.46 1.11 14 28.0855 1823 2.52e-12 1.48 0.71 1.90 3540.0 1685 2.33 12.1 5.43 DIA --- 0.4149 0.015 0.171 Silicon solid 4 64.45 445.667 85 0.80} {P 1.23 1.06 15 30.97362 1669 1.0e-17 0.00235 0.77 2.19 550.0 317.30 1.82 17.0 7.17 CUB --- 0.513 0.006 0.172 Phosphorus solid 3 156.41 315.663 90 0.90} {S 1.09 1.02 16 32.066 ???? 0.5e-23 0.00269 0.71 2.58 717.75 388.36 2.07 15.5 10.47 ORC 2.339/1.229 0.2847 0.007 0.53 Sulfur solid 2 73.16 274.925 94 1.25} {Cl 0.97 0.99 17 35.4527 1774 --- 0.000089 0.48 3.16 239.1 172.16 3.17 22.7 6.24 ORC 1.324/0.718 0.95792 5.2 33.5 Chlorine gas 1 19.12 119.6195 99 1.35} {Ar 0.88 0.98 18 39.948 1894 --- 0.0001772 0.520 --- 87.30 83.81 1.784 28.5 5.26 FCC --- 0.1909 0.22 0.675 Argon gas 0 0.00 0 3 1.70} {K 2.77 2.03 19 39.0983 1807 0.139 1 0.75 0.82 1032 336.35 0.86 45.46 5.23 BCC --- 0.371 0.25 2.1 Potassium solid 1 14.29 89.891 10 1.50} {Ca 2.23 1.91 20 40.078 1808 0.298 2.00 0.63 1.00 1757 1112 1.55 29.9 5.58 FCC --- 0.490 0.03 0.43 Calcium solid 2 0.00 177.339 16 1.30} {Sc 2.09 1.62 21 44.955910 1879 0.0177 0.158 0.6 1 3104 1812 3.0 15.0 3.31 HEX 1.594 1.229 4.5 27.2 Scandium solid 3 15.68 376.22 19 1.05} {Ti 2.00 1.45 22 47.88 1791 0.0234 0.219 0.52 1.54 3562 1943 4.50 10.64 2.95 HEX 1.588 -0.330 2.67 6.09 Titanium solid 4 68.91 470.285 51 1.00} {V 1.92 1.34 23 50.9415 1830 0.0489 0.307 0.49 1.63 3682 2175 5.8 8.78 3.02 BCC --- -0.0382 5.187 5.08 Vanadium solid 5 166.19 514.84 54 0.98} {Cr 1.85 1.18 24 51.9961 1797 0.0774 0.937 0.45 1.66 2945 2130.0 7.19 7.23 2.88 BCC --- 0.3635 1.83 3.07 Chromium solid 3 493.88 394.86 57 0.97} {Mn 1.79 1.17 25 54.93085 1774 0.00695 0.0782 0.48 1.55 2335 1517 7.43 1.39 8.89 FCC --- -0.373 0.40 13.3 Manganese solid 2 511.24 279.8 60 0.96} {Fe 1.72 1.17 26 55.847 ???? 0.0993 0.802 0.44 1.83 3135 1809 7.86 7.1 2.87 BCC --- 0.954 0.39 2.56 Iron solid 2 341.93 411.405 61 0.95} {Co 1.67 1.16 27 58.93320 1737 0.172 1.00 0.42 1.88 3201 1768 8.90 6.7 2.51 HEX 1.622 0.250 4.8 37.18 Cobalt solid 2 199.63 423.41 64 0.94} {Ni 1.62 1.15 28 58.69 1751 0.143 0.907 0.44 1.91 3187 1726 8.90 6.59 3.52 FCC --- 1.03 5.2 4.49 Nickel solid 2 91.65 427.97 67 0.93} {Cu 1.57 1.17 29 63.546 ???? 0.596 4.01 0.38 1.90 2836 1357.6 8.96 7.1 3.61 FCC --- 0.7718 0.52 3.78 Copper solid 2 19.68 336.207 72 0.95} {Zn 1.53 1.25 30 65.39 1746 0.166 1.16 0.39 1.65 1180.0 692.73 7.14 9.2 2.66 HEX 1.856 0.5680 0.077 1.11 Zinc solid 2 0.00 129.86 76 1.00} {Ga 1.81 1.26 31 69.723 1875 0.0678 0.406 0.37 1.81 2478 302.90 5.91 11.8 4.51 ORC 1.695/1.001 0.7288 0.0 2.9 Gallium solid 3 14.36 276.02 81 0.90} {Ge 1.52 1.22 32 72.61 1886 1 0.599 0.32 2.01 3107 1210.4 5.32 13.6 5.66 DIA --- 0.81929 0.17 2.3 Germanium solid 4 59.15 369.238 84 0.85} {As 1.33 1.20 33 74.92159 ???? 0.0345 0.500 0.33 2.18 876 1081 5.72 13.1 4.13 RHL 54\"10' 0.658 0.060 4.5 Arsenic solid 3 136.99 301.93 89 1.00} {Se 1.22 1.16 34 78.96 1817 1.0e-12 0.0204 0.32 2.55 958 494 4.80 16.45 4.36 HEX 1.136 0.797 0.33 11.7 Selenium solid 2 61.67 226.421 93 1.30} {Br 1.12 1.14 35 79.904 1826 --- 0.00122 0.473 2.96 332.25 265.90 3.12 23.5 6.67 ORC 1.307/0.672 0.679 0.10 6.9 Bromine liquid 1 15.62 117.933 98 1.40} {Kr 1.03 1.12 36 83.80 1898 --- 0.0000949 0.248 --- 119.80 115.78 3.74 38.9 5.72 FCC --- 0.780 0.03 25. Krypton gas 0 0.00 0 4 1.90} {Rb 2.98 2.16 37 85.4678 1861 0.0779 0.582 0.363 0.82 961 312.64 1.53 55.9 5.59 BCC --- 0.708 0.3 0.38 Rubidium solid 1 12.78 82.192 9 1.80} {Sr 2.45 1.91 38 87.62 1790 0.0762 0.353 0.30 0.95 1650.0 1041 2.6 33.7 6.08 FCC --- 0.702 0.04 1.28 Strontium solid 2 0.00 164 15 1.60} {Y 2.27 1.62 39 88.90585 1794 0.0166 0.172 0.30 1.22 3611 1799 4.5 19.8 3.65 HEX 1.571 0.775 0.15 1.28 Yttrium solid 3 11.91 420.11 25 1.30} {Zr 2.16 1.45 40 91.224 1789 0.0236 0.227 0.27 1.33 4682 2125 6.49 14.1 3.23 HEX 1.593 0.716 0.16 0.185 Zirconium solid 4 51.13 607.71 49 1.15} {Nb 2.09 1.34 41 92.90638 1801 0.0693 0.537 0.26 1.6 5017 2740.0 8.55 10.87 3.30 BCC --- 0.7054 0.0024 1.15 Niobium solid 5 261.09 722.89 53 1.12} {Mo 2.01 1.30 42 95.94 1778 0.187 1.38 0.25 2.16 4912 2890.0 10.2 9.4 3.15 BCC --- 0.695 0.28 2.55 Molybdenum solid 6 392.14 656.393 56 1.11} {Tc 1.95 1.27 43 98.91 1937 0.067 0.506 0.21 1.9 4538 2473 11.5 8.5 2.74 HEX 1.604 0.68 0.0 20.0 Technetium solid ? 359.05 678 59 1.10} {Ru 1.89 1.25 44 101.07 1844 0.137 1.17 0.238 2.2 4423 2523 12.2 8.3 2.70 HEX 1.584 0.721 0.07 2.56 Ruthenium solid 3 166.40 641.37 62 1.09} {Rh 1.83 1.25 45 102.90550 1803 0.211 1.50 0.242 2.28 3970.0 2236 12.4 8.3 3.90 FCC --- 0.588 0.0 145.0 Rhodium solid 3 88.99 555.71 65 1.08} {Pd 1.79 1.28 46 106.42 1803 0.0950 0.718 0.24 2.20 3237 1825 12.0 8.9 3.89 FCC --- 0.591 0.093 6.9 Palladium solid 2 0.00 377.24 69 1.07} {Ag 1.75 1.34 47 107.8682 ???? 0.630 4.29 0.235 1.93 2436 1234 10.5 10.3 4.09 FCC --- 0.5922 0.58 63.3 Silver solid 1 16.11 284.45 71 1.10} {Cd 1.71 1.48 48 112.411 1817 0.138 0.968 0.23 1.69 1040.0 594.18 8.65 13.1 2.98 HEX 1.886 0.51 2.4 2520.0 Cadmium solid 2 0.00 111.85 75 1.20} {In 2.00 1.44 49 114.82 1863 0.116 0.816 0.23 1.78 2346 429.76 7.31 15.7 4.59 TET 1.076 0.4065 0.54 193.8 Indium solid 3 12.46 243.7 79 1.05} {Sn 1.72 1.41 50 118.710 ???? 0.0917 0.666 0.227 1.96 2876 505.06 7.30 16.3 5.82 TET 0.546 0.6228 0.022 0.626 Tin solid 4 49.86 301.308 83 1.00} {Sb 1.53 1.40 51 121.75 ???? 0.0288 0.243 0.21 2.05 1860.0 904 6.68 18.23 4.51 RHL 58\"6' 0.5641 0.3 5.1 Antimony solid 3 113.05 262.7 88 1.30} {Te 1.42 1.36 52 127.60 1782 2.0e-6 0.0235 0.20 2.1 1261 722.65 6.24 20.5 4.45 HEX 1.33 0.543 0.02 4.7 Tellurium solid 2 50.05 196.62 92 1.70} {I 1.32 1.33 53 126.90447 1804 8.0e-16 0.00449 0.214 2.66 458.4 386.7 4.92 25.74 7.27 ORC 1.347/0.659 0.528 0.0 6.2 Iodine solid 1 12.51 113.759 97 1.80} {Xe 1.24 1.31 54 131.29 1898 --- 0.0000569 0.158 --- 165.03 161.36 5.89 37.3 6.20 FCC --- 0.485 0.0 23.9 Xenon gas 0 0.00 0 5 2.10} {Cs 3.34 2.35 55 132.90543 1860 0.0489 0.359 0.24 0.79 944 301.55 1.87 71.07 6.05 BCC --- 0.542 0.21 29.0 Cesium solid 1 10.91 78.014 8 1.80} {Ba 2.78 1.98 56 137.327 1808 0.030 0.184 0.204 0.89 2171 1002 3.5 39.24 5.02 BCC --- 0.525 0.01 1.2 Barium solid 2 0.00 181.7 14 1.60} {La 2.74 1.69 57 138.9055 1839 0.0126 0.135 0.19 1.10 3730.0 1193 6.7 20.73 3.75 HEX 1.619 0.824 1.13 8.97 Lanthanum solid 3 10.68 431.36 33 1.30} {Ce 2.70 1.65 58 140.115 1803 0.0115 0.114 0.19 1.12 3699 1071 6.78 20.67 5.16 FCC --- 0.484 0.0 0.63 Cerium solid 3 33.37 424.33 32 1.20} {Pr 2.67 1.65 59 140.90765 1885 0.0148 0.125 0.19 1.13 3785 1204 6.77 20.8 3.67 HEX 1.614 0.445 0.016 11.5 Praseodymium solid 3 134.97 357.08 31 1.19} {Nd 2.64 1.64 60 144.24 1925 0.0157 0.165 0.19 1.14 3341 1289 7.00 20.6 3.66 HEX 1.614 0.769 11. 50.5 Neodymium solid 3 248.46 328.93 30 1.18} {Pm 2.62 1.63 61 146.9151 1945 --- 0.179 0.18 1.13 3785 1204 6.475 22.39 --- --- --- 1.26 1.3 168.4 Promethium solid 3 399.56 --- 29 1.17} {Sm 2.59 1.62 62 150.36 1879 0.00956 0.133 0.20 1.17 2064 1345 7.54 19.95 9.00 RHL 23\"13' 0.42 50. 5670. Samarium solid 3 589.70 206.43 28 1.16} {Eu 2.56 1.85 63 151.965 1901 0.0112 0.139 0.18 1.2 1870.0 1090.0 5.26 28.9 4.61 BCC --- 0.668 2.2 4600. Europium solid 3 820.13 176.8 18 1.15} {Gd 2.54 1.61 64 157.25 1880 0.00736 0.106 0.23 1.20 3539 1585 7.89 19.9 3.64 HEX 1.588 0.95 158.0 48890. Gadolinium solid 3 949.67 398.47 27 1.14} {Tb 2.51 1.59 65 158.92534 1843 0.00889 0.111 0.18 1.2 3496 1630.0 8.27 19.2 3.60 HEX 1.581 0.738 0.004 23.4 Terbium solid 3 436.00 390.91 26 1.13} {Dy 2.49 1.59 66 162.50 1886 0.0108 0.107 0.17 1.22 2835 1682 8.54 19.0 3.59 HEX 1.573 1.69 54.5 940. Dysprosium solid 3 283.86 291.8 24 1.12} {Ho 2.47 1.58 67 164.93032 1878 0.0124 0.162 0.16 1.23 2968 1743 8.80 18.7 3.58 HEX 1.570 0.808 0.36 64.7 Holmium solid 3 162.17 302.8 23 1.11} {Er 2.45 1.57 68 167.26 1843 0.0117 0.143 0.17 1.24 3136 1795 9.05 18.4 3.56 HEX 1.570 0.803 1.2 159.2 Erbium solid 3 73.11 318.18 22 1.10} {Tm 2.42 1.56 69 168.93421 1879 0.0150 0.168 0.16 1.25 2220.0 1818 9.33 18.1 3.54 HEX 1.570 0.705 0.41 105. Thulium solid 3 18.52 233.19 21 1.09} {Yb 2.40 1.74 70 173.04 1878 0.0351 0.349 0.15 1.1 1467 1097 6.98 24.79 5.49 FCC --- 1.24 3.0 35.1 Ytterbium solid 3 0.00 152.51 17 1.08} {Lu 2.25 1.56 71 174.967 1907 0.0185 0.164 0.15 1.27 3668 1936 9.84 17.78 3.51 HEX 1.585 0.73 0.1 76.4 Lutetium solid 3 11.53 428.18 20 1.07} {Hf 2.16 1.44 72 178.49 1923 0.0312 0.230 0.14 1.3 4876 2500.0 13.1 13.6 3.20 HEX 1.582 0.777 2.6 104.1 Hafnium solid 4 48.55 618.65 50 1.15} {Ta 2.09 1.34 73 180.9479 1802 0.0761 0.575 0.14 1.5 5731 3287 16.6 10.90 3.31 BCC --- 0.691 0.02 20.6 Tantalum solid 5 112.72 781.44 52 1.12} {W 2.02 1.30 74 183.85 1783 0.189 1.74 0.13 2.36 5828 3680.0 19.3 9.53 3.16 BCC --- 0.477 2.00 18.4 Tungsten solid 6 204.93 847.76 55 1.11} {Re 1.97 1.28 75 186.207 1925 0.0542 0.479 0.13 1.9 5869 3453 21.0 8.85 2.76 HEX 1.615 0.92 0.9 90.7 Rhenium solid 5 325.85 769.22 58 1.10} {Os 1.92 1.26 76 190.2 1804 0.109 0.876 0.13 2.2 5285 3300.0 22.4 8.49 2.74 HEX 1.579 1.10 0.4 16.0 Osmium solid 4 210.26 791 63 1.09} {Ir 1.87 1.27 77 192.22 1804 0.197 1.47 0.130 2.20 4701 2716 22.5 8.54 3.84 FCC --- 1.06 0.2 425.3 Iridium solid 4 119.17 664.07 66 1.08} {Pt 1.83 1.30 78 195.08 1735 0.0966 0.716 0.13 2.28 4100.0 2045 21.4 9.10 3.92 FCC --- 0.963 0.13 10.3 Platinum solid 4 36.06 564.16 68 1.07} {Au 1.79 1.34 79 196.96654 ???? 0.452 3.17 0.128 2.54 3130.0 1337.58 19.3 10.2 4.08 FCC --- 0.763 0.36 98.65 Gold solid 3 14.78 365.81 70 1.10} {Hg 1.76 1.49 80 200.59 ???? 0.0104 0.0834 0.139 2.00 630.0 234.28 13.53 14.82 2.99 RHL 70\"45' 1.266 6.7 372.3 Mercury liquid 2 0.00 64.525 74 1.20} {Tl 2.08 1.48 81 204.3833 1861 0.0617 0.461 0.13 2.04 1746 577 11.85 17.2 3.46 HEX 1.599 0.8785 0.14 3.43 Thallium solid 3 11.75 182.83 78 1.20} {Pb 1.81 1.47 82 207.2 ???? 0.0481 0.353 0.13 2.33 2023 600.6 11.4 18.17 4.95 FCC --- 0.94003 0.003 0.171 Lead solid 4 46.28 195.873 82 1.10} {Bi 1.63 1.46 83 208.98037 ???? 0.00867 0.0787 0.12 2.02 1837 544.52 9.8 21.3 4.75 RHL 58\"14' 0.85256 0.0072 0.0338 Bismuth solid 3 103.69 207.23 87 1.30} {Po 1.53 1.46 84 209.98 1898 0.0219 0.20 0.12 2.0 1235 527 9.4 22.23 3.35 SC --- --- --- --- Polonium solid 2 45.46 --- 91 1.90} {At 1.43 1.45 85 209.9871 1940 --- 0.017 --- 2.2 610.0 575 --- --- --- --- --- --- --- --- Astatine solid 1 11.27 --- 96 2.00} {Rn 1.34 1.43 86 (222) 1898 --- 0.0000364 0.09 --- 211 202 9.91 50.5 --- --- --- --- --- --- Radon gas 0 0.00 0 6 2.20} {Fr 3.50 2.50 87 223.0197 1939 0.03 0.15 --- 0.7 950.0 300.0 --- --- --- --- --- 0.8495 0.0072 0.036 Francium solid 1 10.15 --- 7 2.00} {Ra 3.00 2.40 88 226.025 1898 --- 0.186 0.12 0.9 1809 973 5 45.20 --- --- --- 1.0 0.0 12.8 Radium solid 2 0.00 159 13 1.50} {Ac 3.20 2.20 89 227.028 1899 --- 0.12 --- 1.1 3473 1323 10.07 22.54 5.31 FCC --- --- --- --- Actinium solid 3 9.74 406 48 1.30} {Th 3.16 1.65 90 232.0381 1828 0.0653 0.540 0.12 1.3 5061 2028 11.7 19.9 5.08 FCC --- 0.984 0.0 7.37 Thorium solid 3 39.72 602 47 1.20} {Pa 3.14 1.535 91 231.03588 1917 0.0529 0.47 0.12 1.5 --- --- 15.4 15.0 3.92 TET 0.825 0.91 0.0 200.6 Protactinium solid 3 75.76 607 46 1.10} {U 3.11 1.42 92 238.0289 1789 0.0380 0.276 0.12 1.38 4407 1405 18.90 12.59 2.85 ORC 2.056/1.736 0.8417 0.004 7.57 Uranium solid 3 148.67 533 45 1.10} {Np 3.08 1.42 93 237.048 1940 0.00822 0.063 0.12 1.36 --- 910.0 20.4 11.62 4.72 ORC 1.411/1.035 1.055 0.0 175.9 Neptunium solid 3 {} --- 44 1.10} {Pu 3.05 1.42 94 244.0642 1940 0.00666 0.0674 0.13 1.28 3503 913 19.8 12.32 --- MCL --- 1.41 0.0 558. Plutonium solid 3 {} --- 43 1.10} {Am 3.02 --- 95 243.061375 1945 0.022 0.1 0.11 1.3 2880.0 1268 13.6 17.86 --- --- --- 0.83 0.0 75.3 Americium solid 3 {} --- 42 1.10} {Cm 2.99 --- 96 247.0703 1944 --- 0.1 --- 1.3 --- 1340.0 13.511 18.28 --- --- --- 0.7 0.0 0.0 Curium solid 3 {} --- 41 1.10} {Bk 2.97 --- 97 (247) 1949 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Berkelium solid 3 {} --- 40 1.10} {Cf 2.95 --- 98 (251) 1950 --- 0.1 --- 1.3 --- 900.0 --- --- --- --- --- --- --- --- Californium solid 3 {} --- 39 1.10} {Es 2.92 --- 99 (252) 1952 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Einsteinium solid 3 {} --- 38 1.10} {Fm 2.90 --- 100 257.0951 1953 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Fermium solid 3 {} --- 37 1.10} {Md 2.87 --- 101 (258) 1955 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Mendelevium solid 3 {} --- 36 1.10} {No 2.85 --- 102 (259) 1957 --- 0.1 --- 1.3 --- --- --- --- --- --- --- --- --- --- Nobelium solid 3 {} --- 35 1.10} {Lr 2.82 --- 103 (266) 1961 --- 0.1 --- --- --- --- --- --- --- --- --- --- --- --- Lawrencium solid 3 {} --- 34 1.10} {Rf --- --- 104 261.1087 1964 --- 0.23 --- --- --- --- --- --- --- --- --- --- --- --- Rutherfordium solid ? {} --- 104 1.10} {Db --- --- 105 262.1138 1970 --- 0.58 --- --- --- --- --- --- --- --- --- --- --- --- Dubnium solid ? {} --- 105 1.10} {Sg --- --- 106 263.1182 1974 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Seaborgium solid ? {} --- 106 1.10} {Bh --- --- 107 262.1229 1976 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Bohrium solid ? {} --- 107 1.10} {Hs --- --- 108 (270) 1984 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Hassium solid ? {} --- 108 1.10} {Mt --- --- 109 (268) 1982 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Meitnerium solid ? {} --- 109 1.10} {Ds --- --- 110 (281) 1994 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Darmstadtium solid ? {} --- {} 1.10} {Rg --- --- 111 (280) 1994 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Roentgenium solid ? {} {} {} {}} {Cn --- --- 112 (277) 1996 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Copernicium solid ? {} {} {} {}} {Nh --- --- 113 (287) 2003 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Nihonium solid ? {} {} {} {}} {Fl --- --- 114 (289) 1999 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Flerovium solid ? {} {} {} {}} {Mc --- --- 115 (289) 2004 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Moscovium solid ? {} {} {} {}} {Lv --- --- 116 (293) 2000 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Livermorium solid ? {} {} {} {}} {Ts --- --- 117 (294) 2010 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Tennessine solid ? {} {} {} {}} {Og --- --- 118 (294) 2006 --- --- --- --- --- --- --- --- --- --- --- --- --- --- Oganesson solid ? {} {} {} {}}} } } }