job.id 564 job.name {Pt64SO4H4 (P1) ~ neb0_image00 (TSS)} job.description { } job.status pending job.submitted {2024-09-16 07:22:14} job.started {0000-00-00 00:00:00} job.finished {0000-00-00 00:00:00} job.queue 1 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 128 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user LAMM-Vasp} data.script set\ MedeADb\ \"C:/MD/Databases/MedeA.db\"\n#\n#\ Basic\ script\ for\ running\ TransitionStateSearch\ calculations\n#\n\npackage\ require\ database\npackage\ require\ MD.Results\npackage\ require\ TransitionStateSearch\npackage\ require\ Options\npackage\ require\ system\npackage\ require\ Simulation\n\n\nproc\ task\ \{args\}\ \{\}\nnamespace\ eval\ ::MD\ \{\}\n\nputs\ \"Opening\ the\ database\"\n\n#\n#\ Hmmm.\ An\ issue\ with\ SQL\ Server\ and\ MySql\ databases\ here\n#\ Need\ to\ try\ both!\n#\n\nopenMedeADb\ \$MedeADb\n\n#\ Drop\ the\ priority\n#\ if\ \{\[catch\ \{\n#\ \ \ \ \ package\ require\ WinUtil\n#\ \ \ \ \ ::WinUtil::priority\ low\n#\ \}\ msg\]\}\ \{\n#\ \ \ \ \ puts\ \"Unable\ to\ lower\ priority:\ \$msg\"\n#\ \}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'transitionstatesearchoptions'\"\]\ 0\]\]\n::TransitionStateSearch::Options\ transitionstatesearchoptions\neval\ transitionstatesearchoptions\ update\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'system'\"\]\ 0\]\]\nSystem\ system\ -data\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'finalsystem'\"\]\ 0\]\]\nif\ \{\$tmp\ !=\ \"\"\}\ \{\n\ \ \ \ System\ finalsystem\ -data\ \$tmp\n\}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'simulationoptions'\"\]\ 0\]\]\nSimulation::Options\ simulationoptions\neval\ simulationoptions\ update\ \$tmp\n\n\tset\ engine\ \[transitionstatesearchoptions\ get\ engine\]\n\tswitch\ \$engine\ \{\n\t\ \ \ \ VASP46\ \ \{\n\t\tpackage\ require\ VAMPBatch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VAMP::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\n\t\t::MD::Results::Handler\ Results\ -file\ Job.xml\n\n\t\tnew\ VAMP::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ \\\n\t\t\ \ \ \ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\ -results\ Results\n\t\t\$VASP\ TransitionStateSearch\n\n\t\tResults\ save\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP52\ \ \{\n\t\tpackage\ require\ VASP52Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP52::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP52::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP53\ \ \{\n\t\tpackage\ require\ VASP53Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP53::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP53::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP6\ \ \{\n\t\tpackage\ require\ VASP6Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP6::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP6::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\}\n data.transitionstatesearchoptions {MD_minimizer BFGS2 Solid-VTST_minimizer Quick-Min VTST_minimizer Global-LBFGS VTST_minimizer_dimer Global-LBFGS _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ TransitionStateSearch _version_ 1.0 calculation {Nudged Elastic Band} center_mass_motion 1 climbing_image 1 convergence 1.0 convergence_dimer 0.1 convergence_for_climbing 1.0 convergence_transitionstatesearch 1.0 damping_factor 1 debug_minimizer 0 description {} dimer_calculation {Dimer method (VASP)} dimer_frozen_mode {for the initial dimer orientation only} dimer_orientation {towards final configuration} dimer_refineTS_RMMDIIS 1 dimer_separation 0.01 double_nudging 0 dynamical_timestep 0.1 dynamical_timestep_dimer 0.1 ending_image 1.0 engine VASP6 finalsystem ::system578 findTS 1 finite_difference {forward finite difference} image_initialization {specified systems} include_boundary_translations 0 initial_dimer_shift 0.1 initial_invhessian 0.001 initialimages {initialimage3 {@Title neb0_image05 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Occupancy double 1.0 Site int 1 WyckoffPosition int -1 @end @data 78 {} {0.66162101611 0.663254367469 0.00155268666141} Pt1 1.0 1 1 78 {} {0.41162101611 0.913254367469 0.00155268666141} Pt2 1.0 2 1 78 {} {0.41162101611 0.663254367469 0.00155268666141} Pt3 1.0 3 1 78 {} {0.16162101611 0.913254367469 0.00155268666141} Pt4 1.0 4 1 78 {} {0.91162101611 0.413254367469 0.00155268666141} Pt5 1.0 5 1 78 {} {0.91162101611 0.163254367469 0.00155268666141} Pt6 1.0 6 1 78 {} {0.66162101611 0.413254367469 0.00155268666141} Pt7 1.0 7 1 78 {} {0.16162101611 0.163254367469 0.00155268666141} Pt8 1.0 8 1 78 {} {0.91162101611 0.913254367469 0.00155268666141} Pt9 1.0 9 1 78 {} {0.91162101611 0.663254367469 0.00155268666141} Pt10 1.0 10 1 78 {} {0.66162101611 0.913254367469 0.00155268666141} Pt11 1.0 11 1 78 {} {0.16162101611 0.663254367469 0.00155268666141} Pt12 1.0 12 1 78 {} {0.66162101611 0.163254367469 0.00155268666141} Pt13 1.0 13 1 78 {} {0.41162101611 0.413254367469 0.00155268666141} Pt14 1.0 14 1 78 {} {0.41162101611 0.163254367469 0.00155268666141} Pt15 1.0 15 1 78 {} {0.16162101611 0.413254367469 0.00155268666141} Pt16 1.0 16 1 78 {} {0.744952379746 0.746585731105 0.0794490155133} Pt17 1.0 17 1 78 {} {0.744952379746 0.496585731105 0.0794490155133} Pt18 1.0 18 1 78 {} {0.494952379746 0.746585731105 0.0794490155133} Pt19 1.0 19 1 78 {} {-0.005047620254 0.496585731105 0.0794490155133} Pt20 1.0 20 1 78 {} {0.494952379746 -0.00341426889496 0.0794490155133} Pt21 1.0 21 1 78 {} {0.244952379746 0.246585731105 0.0794490155133} Pt22 1.0 22 1 78 {} {0.244952379746 -0.00341426889496 0.0794490155133} Pt23 1.0 23 1 78 {} {-0.005047620254 0.246585731105 0.0794490155133} Pt24 1.0 24 1 78 {} {0.494952379746 0.496585731105 0.0794490155133} Pt25 1.0 25 1 78 {} {0.244952379746 0.746585731105 0.0794490155133} Pt26 1.0 26 1 78 {} {0.244952379746 0.496585731105 0.0794490155133} Pt27 1.0 27 1 78 {} {-0.005047620254 0.746585731105 0.0794490155133} Pt28 1.0 28 1 78 {} {0.744952379746 0.246585731105 0.0794490155133} Pt29 1.0 29 1 78 {} {0.744952379746 -0.00341426889496 0.0794490155133} Pt30 1.0 30 1 78 {} {0.494952379746 0.246585731105 0.0794490155133} Pt31 1.0 31 1 78 {} {-0.005047620254 -0.00341426889496 0.0794490155133} Pt32 1.0 32 1 78 {} {0.328343743382 0.329532549287 0.15765263625} Pt33 1.0 33 1 78 {} {0.0790482888369 0.57908618565 0.157822512397} Pt34 1.0 34 1 78 {} {0.0789214706551 0.32958027656 0.157535778761} Pt35 1.0 35 1 78 {} {0.828559197928 0.579043003832 0.157109104709} Pt36 1.0 36 1 78 {} {0.578809197928 0.0794125492869 0.157092513837} Pt37 1.0 37 1 78 {} {0.578678743382 0.829135731105 0.15715851667} Pt38 1.0 38 1 78 {} {0.328587379746 0.0791075492869 0.157121367533} Pt39 1.0 39 1 78 {} {0.828573288837 0.82939118565 0.157052840002} Pt40 1.0 40 1 78 {} {0.578669652473 0.57898118565 0.157192780435} Pt41 1.0 41 1 78 {} {0.578710107019 0.329304367469 0.157090349814} Pt42 1.0 42 1 78 {} {0.328334652473 0.579531640196 0.157562468454} Pt43 1.0 43 1 78 {} {0.828809652473 0.328974822014 0.157100448604} Pt44 1.0 44 1 78 {} {0.328529652473 0.829203458378 0.157156713313} Pt45 1.0 45 1 78 {} {0.0782891979278 0.0793684583778 0.157012444823} Pt46 1.0 46 1 78 {} {0.078567379746 0.829057094741 0.157295932415} Pt47 1.0 47 1 78 {} {0.828644652473 0.0794675492869 0.157153106597} Pt48 1.0 48 1 78 {} {0.414663288837 0.410729822014 0.23622305965} Pt49 1.0 49 1 78 {} {0.413533743382 0.159938912923 0.236250831313} Pt50 1.0 50 1 78 {} {0.162198743382 0.410482549287 0.237322385499} Pt51 1.0 51 1 78 {} {0.662854652473 0.16117027656 0.236617994615} Pt52 1.0 52 1 78 {} {0.161546470655 0.663444367469 0.236873710535} Pt53 1.0 53 1 78 {} {0.911158288837 0.912901640196 0.236304571317} Pt54 1.0 54 1 78 {} {0.91007101611 0.662806640196 0.236131809801} Pt55 1.0 55 1 78 {} {0.662097834291 0.911778912923 0.236471201429} Pt56 1.0 56 1 78 {} {0.16249601611 0.160404367469 0.236286177092} Pt57 1.0 57 1 78 {} {0.911220107019 0.411649822014 0.236366967445} Pt58 1.0 58 1 78 {} {0.912417379746 0.16170027656 0.236581206154} Pt59 1.0 59 1 78 {} {0.663208743382 0.411587549287 0.236735934112} Pt60 1.0 60 1 78 {} {0.412595107019 0.911353912923 0.236496087743} Pt61 1.0 61 1 78 {} {0.413638288837 0.662133912923 0.236782100024} Pt62 1.0 62 1 78 {} {0.162630107019 0.91238027656 0.236385361676} Pt63 1.0 63 1 78 {} {0.662180107019 0.66177118565 0.236593108304} Pt64 1.0 64 1 1 {} {0.559664652473 0.343343912923 0.321043193796} H1 1.0 65 1 1 {} {0.433307834291 0.552806640196 0.31566342191} H2 1.0 66 1 1 {} {0.245933743382 0.494508912923 0.32385534755} H3 1.0 67 1 1 {} {0.122495107019 0.612898458378 0.322650705678} H4 1.0 68 1 8 {} {0.430774652473 0.509400731105 0.342651728587} O1 1.0 69 1 8 {} {0.160400561564 0.529586640196 0.315140809387} O2 1.0 70 1 8 {} {0.584473595602 0.404433806645 0.376844640724} O3 1.0 71 1 8 {} {0.336045868329 0.515395170281 0.384443983102} O4 1.0 72 1 16 {} {0.441307686511 0.462091533918 0.386928286973} S 1.0 73 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456527 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 27 8 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 50 32 0 0 49 32 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 52 33 0 0 29 20 0 0 39 36 0 0 31 22 0 0 22 20 0 0 17 6 0 0 21 19 0 0 14 1 0 0 23 22 0 0 21 14 0 0 6 2 0 0 25 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 42 41 0 0 27 19 0 0 44 38 0 0 47 31 0 0 22 18 0 0 13 2 0 0 39 29 0 0 17 16 0 0 32 30 0 0 20 14 0 0 16 10 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 62 46 0 0 21 7 0 0 7 5 0 0 10 9 0 0 29 16 0 0 37 18 0 0 2 1 0 0 69 67 0 0 59 51 0 0 56 45 0 0 43 23 0 0 14 10 0 0 36 32 0 0 51 36 0 0 28 5 0 0 32 21 0 0 58 57 0 0 23 4 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 26 21 0 0 54 50 0 0 8 3 0 0 47 28 0 0 34 33 0 0 9 4 0 0 40 18 0 0 45 43 0 0 62 61 0 0 16 0 0 0 46 42 0 0 28 24 0 0 7 3 0 0 58 56 0 0 9 8 0 0 10 8 0 0 55 53 0 0 27 9 0 0 2 0 0 0 45 22 0 0 15 4 0 0 52 50 0 0 55 37 0 0 36 30 0 0 12 8 0 0 17 4 0 0 35 34 0 0 28 12 0 0 15 9 0 0 55 51 0 0 49 36 0 0 23 21 0 0 6 0 0 0 62 45 0 0 31 28 0 0 13 12 0 0 49 38 0 0 72 71 0 2 63 35 0 0 38 34 0 0 58 53 0 0 52 48 0 0 20 18 0 0 11 2 0 0 39 27 0 0 34 23 0 0 62 60 0 0 7 1 0 0 27 16 0 0 54 53 0 0 37 16 0 0 18 0 0 0 22 7 0 0 59 48 0 0 57 50 0 0 37 35 0 0 58 43 0 0 53 51 0 0 14 7 0 0 30 28 0 0 30 21 0 0 13 11 0 0 43 35 0 0 22 3 0 0 5 3 0 0 30 13 0 0 72 70 0 2 54 33 0 0 56 50 0 0 56 49 0 0 54 52 0 0 37 36 0 0 51 48 0 0 41 32 0 0 53 46 0 0 51 41 0 0 33 32 0 0 54 39 0 0 32 26 0 0 38 21 0 0 26 24 0 0 30 20 0 0 72 68 0 0 45 34 0 0 17 0 0 0 12 6 0 0 21 15 0 0 15 14 0 0 46 45 0 0 46 39 0 0 47 36 0 0 33 27 0 0 3 2 0 0 19 4 0 0 23 19 0 0 22 21 0 0 50 48 0 0 49 48 0 0 18 17 0 0 6 4 0 0 63 55 0 0 50 33 0 0 44 40 0 0 57 54 0 0 63 40 0 0 25 24 0 0 22 1 0 0 61 52 0 0 27 25 0 0 43 34 0 0 55 49 0 0 30 14 0 0 52 46 0 0 19 15 0 0 34 19 0 0 59 58 0 0 57 35 0 0 47 46 0 0 43 41 0 0 3 1 0 0 59 43 0 0 38 37 0 0 41 30 0 0 38 22 0 0 18 16 0 0 45 31 0 0 48 41 0 0 25 11 0 0 5 4 0 0 47 43 0 0 40 24 0 0 23 5 0 0 43 40 0 0 19 9 0 0 29 10 0 0 15 7 0 0 56 38 0 0 35 33 0 0 28 6 0 0 33 19 0 0 58 51 0 0 50 34 0 0 39 35 0 0 40 35 0 0 4 0 0 0 26 13 0 0 26 15 0 0 41 28 0 0 63 61 0 0 47 41 0 0 15 11 0 0 62 53 0 0 28 17 0 0 55 54 0 0 61 40 0 0 42 32 0 0 20 1 0 0 38 36 0 0 42 24 0 0 23 17 0 0 60 44 0 0 30 12 0 0 63 60 0 0 63 59 0 0 44 25 0 0 31 29 0 0 47 39 0 0 14 12 0 0 35 19 0 0 31 23 0 0 31 5 0 0 57 43 0 0 60 49 0 0 42 33 0 0 29 12 0 0 52 42 0 0 36 29 0 0 11 3 0 0 33 26 0 0 60 55 0 0 39 33 0 0 46 33 0 0 24 2 0 0 54 35 0 0 41 40 0 0 59 40 0 0 18 1 0 0 61 48 0 0 41 24 0 0 46 31 0 0 62 52 0 0 53 47 0 0 43 28 0 0 24 13 0 0 51 49 0 0 11 8 0 0 18 2 0 0 34 32 0 0 30 29 0 0 55 39 0 0 26 25 0 0 58 47 0 0 10 1 0 0 6 5 0 0 39 16 0 0 62 58 0 0 27 11 0 0 24 6 0 0 61 60 0 0 61 59 0 0 44 42 0 0 61 44 0 0 43 17 0 0 28 23 0 0 26 19 0 0 68 65 0 0 1 0 0 0 50 49 0 0 19 17 0 0 47 29 0 0 63 57 0 0 45 44 0 0 45 23 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 20 16 0 0 19 16 0 0 59 41 0 0 44 22 0 0 29 27 0 0 12 10 0 0 41 36 0 0 35 16 0 0 48 42 0 0 26 11 0 0 63 37 0 0 30 26 0 0 31 25 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 36 20 0 0 23 7 0 0 15 13 0 0 62 56 0 0 8 5 0 0 25 3 0 0 29 8 0 0 40 17 0 0 42 25 0 0 31 3 0 0 21 20 0 0 58 45 0 0 44 37 0 0 27 26 0 0 25 22 0 0 53 52 0 0 38 20 0 0 60 37 0 0 44 18 0 0 69 66 0 0 42 26 0 0 12 5 0 0 53 39 0 0 31 8 0 0 61 42 0 0 57 56 0 0 31 27 0 0 29 28 0 0 25 18 0 0 20 10 0 0 51 47 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 62 44 {0 0 0} 0 1 46 25 {0 0 0} 0 2 8 27 {0 0 0} 0 3 11 9 {-1 0 0} 0 4 54 63 {0 0 0} 0 5 46 44 {0 0 0} 0 6 45 47 {-1 0 0} 0 7 32 50 {0 0 0} 0 8 32 49 {0 0 0} 0 9 13 6 {0 0 0} 0 10 57 34 {1 0 0} 0 11 55 36 {0 1 0} 0 12 45 38 {0 0 0} 0 13 37 20 {0 0 0} 0 14 52 33 {0 0 0} 0 15 29 20 {0 0 0} 0 16 39 36 {0 1 0} 0 17 22 31 {-1 0 0} 0 18 22 20 {0 0 0} 0 19 17 6 {0 0 0} 0 20 19 21 {1 0 0} 0 21 1 14 {0 1 0} 0 22 22 23 {-1 1 0} 0 23 21 14 {0 0 0} 0 24 6 2 {0 0 0} 0 25 25 2 {0 0 0} 0 26 13 14 {0 0 0} 0 27 60 38 {0 1 0} 0 28 57 59 {0 0 0} 0 29 42 41 {0 0 0} 0 30 19 27 {0 0 0} 0 31 44 38 {0 1 0} 0 32 47 31 {0 -1 0} 0 33 18 22 {0 0 0} 0 34 2 13 {0 0 0} 0 35 39 29 {0 0 0} 0 36 17 16 {0 0 0} 0 37 32 30 {0 0 0} 0 38 20 14 {0 1 0} 0 39 10 16 {0 0 0} 0 40 17 35 {0 0 0} 0 41 46 27 {-1 0 0} 0 42 32 48 {0 0 0} 0 43 24 30 {0 0 0} 0 44 46 62 {0 0 0} 0 45 7 21 {0 0 0} 0 46 7 5 {-1 0 0} 0 47 10 9 {0 0 0} 0 48 16 29 {0 0 0} 0 49 37 18 {0 0 0} 0 50 2 1 {0 0 0} 0 51 67 69 {0 0 0} 0 52 59 51 {0 0 0} 0 53 45 56 {0 0 0} 0 54 23 43 {0 0 0} 0 55 14 10 {0 -1 0} 0 56 36 32 {0 0 0} 0 57 36 51 {0 0 0} 0 58 5 28 {0 0 0} 0 59 21 32 {0 0 0} 0 60 57 58 {0 0 0} 0 61 4 23 {0 0 0} 0 62 0 9 {0 0 0} 0 63 60 56 {0 1 0} 0 64 56 34 {0 0 0} 0 65 42 40 {0 0 0} 0 66 34 21 {0 0 0} 0 67 26 21 {0 0 0} 0 68 50 54 {-1 0 0} 0 69 8 3 {1 0 0} 0 70 47 28 {0 0 0} 0 71 33 34 {0 0 0} 0 72 4 9 {0 0 0} 0 73 18 40 {0 0 0} 0 74 45 43 {-1 0 0} 0 75 62 61 {0 0 0} 0 76 16 0 {0 0 0} 0 77 46 42 {0 0 0} 0 78 24 28 {0 0 0} 0 79 7 3 {0 -1 0} 0 80 58 56 {1 0 0} 0 81 8 9 {0 0 0} 0 82 10 8 {0 0 0} 0 83 53 55 {0 0 0} 0 84 27 9 {0 0 0} 0 85 2 0 {0 0 0} 0 86 45 22 {0 -1 0} 0 87 4 15 {1 0 0} 0 88 52 50 {0 0 0} 0 89 37 55 {0 0 0} 0 90 30 36 {0 0 0} 0 91 8 12 {0 1 0} 0 92 17 4 {0 0 0} 0 93 34 35 {-1 0 0} 0 94 28 12 {0 0 0} 0 95 15 9 {-1 0 0} 0 96 51 55 {0 -1 0} 0 97 36 49 {0 0 0} 0 98 21 23 {-1 0 0} 0 99 6 0 {0 0 0} 0 100 45 62 {0 -1 0} 0 101 31 28 {0 1 0} 0 102 13 12 {0 0 0} 0 103 49 38 {0 0 0} 0 104 72 71 {0 0 0} 0 105 35 63 {0 0 0} 0 106 34 38 {0 0 0} 0 107 58 53 {0 -1 0} 0 108 48 52 {0 0 0} 0 109 18 20 {0 0 0} 0 110 2 11 {0 0 0} 0 111 39 27 {0 0 0} 0 112 23 34 {1 0 0} 0 113 62 60 {0 0 0} 0 114 7 1 {0 -1 0} 0 115 16 27 {0 0 0} 0 116 53 54 {0 0 0} 0 117 37 16 {0 0 0} 0 118 0 18 {0 0 0} 0 119 7 22 {0 -1 0} 0 120 59 48 {0 0 0} 0 121 57 50 {1 0 0} 0 122 37 35 {0 0 0} 0 123 58 43 {0 0 0} 0 124 51 53 {0 -1 0} 0 125 14 7 {0 0 0} 0 126 28 30 {0 0 0} 0 127 21 30 {0 0 0} 0 128 13 11 {0 0 0} 0 129 35 43 {0 0 0} 0 130 22 3 {0 0 0} 0 131 5 3 {1 -1 0} 0 132 13 30 {0 0 0} 0 133 72 70 {0 0 0} 0 134 54 33 {1 0 0} 0 135 50 56 {0 0 0} 0 136 49 56 {0 0 0} 0 137 54 52 {1 0 0} 0 138 36 37 {0 -1 0} 0 139 48 51 {0 0 0} 0 140 41 32 {0 0 0} 0 141 53 46 {1 0 0} 0 142 41 51 {0 0 0} 0 143 33 32 {0 0 0} 0 144 54 39 {0 0 0} 0 145 32 26 {0 0 0} 0 146 38 21 {0 0 0} 0 147 24 26 {0 0 0} 0 148 20 30 {0 1 0} 0 149 68 72 {0 0 0} 0 150 45 34 {0 0 0} 0 151 0 17 {0 0 0} 0 152 6 12 {0 0 0} 0 153 15 21 {0 0 0} 0 154 14 15 {0 0 0} 0 155 46 45 {0 1 0} 0 156 46 39 {-1 0 0} 0 157 36 47 {0 0 0} 0 158 33 27 {-1 0 0} 0 159 3 2 {0 0 0} 0 160 4 19 {0 0 0} 0 161 19 23 {0 0 0} 0 162 22 21 {0 1 0} 0 163 48 50 {0 0 0} 0 164 48 49 {0 0 0} 0 165 18 17 {0 0 0} 0 166 4 6 {0 0 0} 0 167 55 63 {0 0 0} 0 168 33 50 {0 0 0} 0 169 40 44 {0 0 0} 0 170 54 57 {0 0 0} 0 171 40 63 {0 0 0} 0 172 24 25 {0 0 0} 0 173 1 22 {0 0 0} 0 174 61 52 {0 0 0} 0 175 25 27 {-1 0 0} 0 176 43 34 {1 0 0} 0 177 55 49 {0 1 0} 0 178 30 14 {0 0 0} 0 179 52 46 {0 0 0} 0 180 19 15 {1 0 0} 0 181 19 34 {1 0 0} 0 182 58 59 {0 0 0} 0 183 57 35 {0 0 0} 0 184 47 46 {1 -1 0} 0 185 43 41 {0 0 0} 0 186 3 1 {0 0 0} 0 187 43 59 {0 0 0} 0 188 37 38 {0 1 0} 0 189 41 30 {0 0 0} 0 190 22 38 {0 1 0} 0 191 18 16 {0 0 0} 0 192 45 31 {-1 -1 0} 0 193 41 48 {0 0 0} 0 194 25 11 {0 0 0} 0 195 4 5 {0 0 0} 0 196 47 43 {0 0 0} 0 197 40 24 {0 0 0} 0 198 23 5 {0 0 0} 0 199 40 43 {0 0 0} 0 200 19 9 {0 0 0} 0 201 10 29 {0 0 0} 0 202 7 15 {0 0 0} 0 203 38 56 {0 0 0} 0 204 35 33 {1 0 0} 0 205 6 28 {0 0 0} 0 206 19 33 {1 0 0} 0 207 51 58 {0 0 0} 0 208 50 34 {0 0 0} 0 209 35 39 {0 0 0} 0 210 35 40 {0 0 0} 0 211 0 4 {0 0 0} 0 212 13 26 {0 0 0} 0 213 26 15 {0 0 0} 0 214 41 28 {0 0 0} 0 215 63 61 {0 0 0} 0 216 41 47 {0 0 0} 0 217 11 15 {0 0 0} 0 218 53 62 {1 0 0} 0 219 17 28 {0 0 0} 0 220 54 55 {0 0 0} 0 221 40 61 {0 0 0} 0 222 32 42 {0 0 0} 0 223 1 20 {0 0 0} 0 224 38 36 {0 0 0} 0 225 24 42 {0 0 0} 0 226 23 17 {0 0 0} 0 227 60 44 {0 0 0} 0 228 30 12 {0 0 0} 0 229 60 63 {0 0 0} 0 230 59 63 {0 0 0} 0 231 44 25 {0 0 0} 0 232 29 31 {0 0 0} 0 233 39 47 {0 1 0} 0 234 14 12 {0 0 0} 0 235 35 19 {0 0 0} 0 236 31 23 {0 1 0} 0 237 31 5 {0 1 0} 0 238 43 57 {0 0 0} 0 239 60 49 {0 1 0} 0 240 42 33 {0 0 0} 0 241 12 29 {0 -1 0} 0 242 42 52 {0 0 0} 0 243 29 36 {0 1 0} 0 244 3 11 {0 0 0} 0 245 26 33 {0 0 0} 0 246 55 60 {0 0 0} 0 247 33 39 {-1 0 0} 0 248 33 46 {0 0 0} 0 249 2 24 {0 0 0} 0 250 54 35 {0 0 0} 0 251 40 41 {0 0 0} 0 252 40 59 {0 0 0} 0 253 1 18 {0 0 0} 0 254 61 48 {0 0 0} 0 255 24 41 {0 0 0} 0 256 46 31 {-1 0 0} 0 257 52 62 {0 0 0} 0 258 47 53 {0 -1 0} 0 259 28 43 {0 0 0} 0 260 13 24 {0 0 0} 0 261 49 51 {0 0 0} 0 262 8 11 {1 0 0} 0 263 18 2 {0 0 0} 0 264 34 32 {0 0 0} 0 265 30 29 {0 -1 0} 0 266 55 39 {0 0 0} 0 267 25 26 {0 0 0} 0 268 47 58 {0 0 0} 0 269 10 1 {0 0 0} 0 270 5 6 {0 0 0} 0 271 16 39 {0 0 0} 0 272 62 58 {-1 1 0} 0 273 27 11 {1 0 0} 0 274 24 6 {0 0 0} 0 275 60 61 {0 0 0} 0 276 59 61 {0 0 0} 0 277 44 42 {0 0 0} 0 278 44 61 {0 0 0} 0 279 43 17 {0 0 0} 0 280 28 23 {0 0 0} 0 281 26 19 {-1 0 0} 0 282 65 68 {0 0 0} 0 283 0 1 {0 0 0} 0 284 50 49 {0 0 0} 0 285 19 17 {0 0 0} 0 286 47 29 {0 -1 0} 0 287 63 57 {0 0 0} 0 288 45 44 {0 -1 0} 0 289 23 45 {1 0 0} 0 290 32 38 {0 0 0} 0 291 16 9 {0 0 0} 0 292 7 4 {-1 0 0} 0 293 10 0 {0 0 0} 0 294 16 20 {0 0 0} 0 295 16 19 {0 0 0} 0 296 59 41 {0 0 0} 0 297 44 22 {0 0 0} 0 298 29 27 {0 0 0} 0 299 10 12 {0 1 0} 0 300 36 41 {0 0 0} 0 301 35 16 {0 0 0} 0 302 42 48 {0 0 0} 0 303 26 11 {0 0 0} 0 304 63 37 {0 0 0} 0 305 26 30 {0 0 0} 0 306 31 25 {1 0 0} 0 307 40 37 {0 0 0} 0 308 39 37 {0 0 0} 0 309 17 24 {0 0 0} 0 310 24 18 {0 0 0} 0 311 36 20 {0 -1 0} 0 312 7 23 {-1 0 0} 0 313 15 13 {0 0 0} 0 314 62 56 {0 1 0} 0 315 8 5 {0 1 0} 0 316 3 25 {0 0 0} 0 317 29 8 {0 0 0} 0 318 40 17 {0 0 0} 0 319 25 42 {0 0 0} 0 320 3 31 {-1 0 0} 0 321 20 21 {0 1 0} 0 322 58 45 {1 0 0} 0 323 37 44 {0 0 0} 0 324 27 26 {1 0 0} 0 325 22 25 {0 0 0} 0 326 52 53 {-1 0 0} 0 327 20 38 {0 1 0} 0 328 60 37 {0 0 0} 0 329 44 18 {0 0 0} 0 330 66 69 {0 0 0} 0 331 42 26 {0 0 0} 0 332 12 5 {0 0 0} 0 333 39 53 {0 0 0} 0 334 8 31 {0 0 0} 0 335 61 42 {0 0 0} 0 336 57 56 {1 0 0} 0 337 27 31 {0 0 0} 0 338 29 28 {0 1 0} 0 339 18 25 {0 0 0} 0 340 10 20 {0 0 0} 0 341 47 51 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end} initialimage4 {@Title neb0_image07 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Occupancy double 1.0 Site int 1 WyckoffPosition int -1 @end @data 78 {} {0.659601422553 0.661888114456 0.00217376132597} Pt1 1.0 1 1 78 {} {0.409601422553 0.911888114456 0.00217376132597} Pt2 1.0 2 1 78 {} {0.409601422553 0.661888114456 0.00217376132597} Pt3 1.0 3 1 78 {} {0.159601422553 0.911888114456 0.00217376132597} Pt4 1.0 4 1 78 {} {0.909601422553 0.411888114456 0.00217376132597} Pt5 1.0 5 1 78 {} {0.909601422553 0.161888114456 0.00217376132597} Pt6 1.0 6 1 78 {} {0.659601422553 0.411888114456 0.00217376132597} Pt7 1.0 7 1 78 {} {0.159601422553 0.161888114456 0.00217376132597} Pt8 1.0 8 1 78 {} {0.909601422553 0.911888114456 0.00217376132597} Pt9 1.0 9 1 78 {} {0.909601422553 0.661888114456 0.00217376132597} Pt10 1.0 10 1 78 {} {0.659601422553 0.911888114456 0.00217376132597} Pt11 1.0 11 1 78 {} {0.159601422553 0.661888114456 0.00217376132597} Pt12 1.0 12 1 78 {} {0.659601422553 0.161888114456 0.00217376132597} Pt13 1.0 13 1 78 {} {0.409601422553 0.411888114456 0.00217376132597} Pt14 1.0 14 1 78 {} {0.409601422553 0.161888114456 0.00217376132597} Pt15 1.0 15 1 78 {} {0.159601422553 0.411888114456 0.00217376132597} Pt16 1.0 16 1 78 {} {0.742933331644 0.745220023547 0.0800703792224} Pt17 1.0 17 1 78 {} {0.742933331644 0.495220023547 0.0800703792224} Pt18 1.0 18 1 78 {} {0.492933331644 0.745220023547 0.0800703792224} Pt19 1.0 19 1 78 {} {-0.0070666683556 0.495220023547 0.0800703792224} Pt20 1.0 20 1 78 {} {0.492933331644 -0.00477997645295 0.0800703792224} Pt21 1.0 21 1 78 {} {0.242933331644 0.245220023547 0.0800703792224} Pt22 1.0 22 1 78 {} {0.242933331644 -0.00477997645295 0.0800703792224} Pt23 1.0 23 1 78 {} {-0.0070666683556 0.245220023547 0.0800703792224} Pt24 1.0 24 1 78 {} {0.492933331644 0.495220023547 0.0800703792224} Pt25 1.0 25 1 78 {} {0.242933331644 0.745220023547 0.0800703792224} Pt26 1.0 26 1 78 {} {0.242933331644 0.495220023547 0.0800703792224} Pt27 1.0 27 1 78 {} {-0.0070666683556 0.745220023547 0.0800703792224} Pt28 1.0 28 1 78 {} {0.742933331644 0.245220023547 0.0800703792224} Pt29 1.0 29 1 78 {} {0.742933331644 -0.00477997645295 0.0800703792224} Pt30 1.0 30 1 78 {} {0.492933331644 0.245220023547 0.0800703792224} Pt31 1.0 31 1 78 {} {-0.0070666683556 -0.00477997645295 0.0800703792224} Pt32 1.0 32 1 78 {} {0.326645240735 0.328117569002 0.158267075581} Pt33 1.0 33 1 78 {} {0.0769996043717 0.577900659911 0.158425554519} Pt34 1.0 34 1 78 {} {0.0767140589171 0.328024387183 0.157906692878} Pt35 1.0 35 1 78 {} {0.826546877099 0.577496205365 0.157677522388} Pt36 1.0 36 1 78 {} {0.576696877099 0.0780055690016 0.157746338462} Pt37 1.0 37 1 78 {} {0.576550240735 0.827678023547 0.1577784382} Pt38 1.0 38 1 78 {} {0.326446331644 0.0778065690016 0.157729603315} Pt39 1.0 39 1 78 {} {0.826394604372 0.827987659911 0.15770349072} Pt40 1.0 40 1 78 {} {0.576589513463 0.577557659911 0.15777879887} Pt41 1.0 41 1 78 {} {0.576382149826 0.328166114456 0.157829004312} Pt42 1.0 42 1 78 {} {0.326152513463 0.578036296274 0.158397927113} Pt43 1.0 43 1 78 {} {0.826665513463 0.32754075082 0.157760621043} Pt44 1.0 44 1 78 {} {0.326469513463 0.827780841729 0.15775687006} Pt45 1.0 45 1 78 {} {0.0762128770989 0.0779038417289 0.157643763564} Pt46 1.0 46 1 78 {} {0.0766863316444 0.827399932638 0.158075559166} Pt47 1.0 47 1 78 {} {0.826558513463 0.0781585690016 0.157685168616} Pt48 1.0 48 1 78 {} {0.412536604372 0.40897375082 0.23735499057} Pt49 1.0 49 1 78 {} {0.411067240735 0.158722478093 0.236943176141} Pt50 1.0 50 1 78 {} {0.159950240735 0.408803569002 0.237437223564} Pt51 1.0 51 1 78 {} {0.660728513463 0.159618387183 0.237174727064} Pt52 1.0 52 1 78 {} {0.159101058917 0.661818114456 0.237843772213} Pt53 1.0 53 1 78 {} {0.908601604372 0.911830296274 0.236827977743} Pt54 1.0 54 1 78 {} {0.907791422553 0.661093296274 0.236684502729} Pt55 1.0 55 1 78 {} {0.659768968008 0.910394478093 0.23709934678} Pt56 1.0 56 1 78 {} {0.160322422553 0.159326114456 0.236954573351} Pt57 1.0 57 1 78 {} {0.909504149826 0.41005375082 0.237010549524} Pt58 1.0 58 1 78 {} {0.910364331644 0.160248387183 0.237221614328} Pt59 1.0 59 1 78 {} {0.661288240735 0.410086569002 0.237406494401} Pt60 1.0 60 1 78 {} {0.410417149826 0.910023478093 0.237118318087} Pt61 1.0 61 1 78 {} {0.411921604372 0.660735478093 0.237356866035} Pt62 1.0 62 1 78 {} {0.160614149826 0.911216387183 0.236988692846} Pt63 1.0 63 1 78 {} {0.660172149826 0.660239659911 0.237219233897} Pt64 1.0 64 1 1 {} {0.593662513463 0.339469478093 0.317178386079} H1 1.0 65 1 1 {} {0.448118968008 0.570309296274 0.314483739315} H2 1.0 66 1 1 {} {0.243395240735 0.519800478093 0.324083004139} H3 1.0 67 1 1 {} {0.137081149826 0.653581841729 0.323386764422} H4 1.0 68 1 8 {} {0.446492513463 0.536861023547 0.344081863172} O1 1.0 69 1 8 {} {0.15691678619 0.572581296274 0.315691338803} O2 1.0 70 1 8 {} {0.605833142215 0.380480740574 0.366038168552} O3 1.0 71 1 8 {} {0.356142324033 0.484998649665 0.36610496452} O4 1.0 72 1 16 {} {0.459104869488 0.455761558755 0.378022407968} S 1.0 73 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.090196548611 0 0} {-0.0520749962777 0.10415000057 0} {0 0 0.0344205493584}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 27 8 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 49 32 0 0 50 32 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 52 33 0 0 29 20 0 0 39 36 0 0 22 20 0 0 31 22 0 0 17 6 0 0 21 19 0 0 14 1 0 0 23 22 0 0 21 14 0 0 6 2 0 0 25 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 42 41 0 0 27 19 0 0 44 38 0 0 47 31 0 0 22 18 0 0 13 2 0 0 39 29 0 0 17 16 0 0 32 30 0 0 20 14 0 0 16 10 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 62 46 0 0 21 7 0 0 7 5 0 0 10 9 0 0 29 16 0 0 37 18 0 0 2 1 0 0 69 67 0 0 59 51 0 0 56 45 0 0 43 23 0 0 14 10 0 0 36 32 0 0 51 36 0 0 28 5 0 0 32 21 0 0 58 57 0 0 23 4 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 26 21 0 0 54 50 0 0 8 3 0 0 47 28 0 0 34 33 0 0 9 4 0 0 40 18 0 0 45 43 0 0 62 61 0 0 16 0 0 0 46 42 0 0 28 24 0 0 7 3 0 0 58 56 0 0 9 8 0 0 10 8 0 0 55 53 0 0 27 9 0 0 2 0 0 0 45 22 0 0 15 4 0 0 52 50 0 0 55 37 0 0 36 30 0 0 12 8 0 0 17 4 0 0 35 34 0 0 28 12 0 0 15 9 0 0 55 51 0 0 49 36 0 0 23 21 0 0 6 0 0 0 62 45 0 0 31 28 0 0 13 12 0 0 49 38 0 0 72 71 0 2 63 35 0 0 38 34 0 0 58 53 0 0 52 48 0 0 20 18 0 0 11 2 0 0 39 27 0 0 34 23 0 0 62 60 0 0 7 1 0 0 27 16 0 0 54 53 0 0 37 16 0 0 18 0 0 0 22 7 0 0 59 48 0 0 57 50 0 0 37 35 0 0 58 43 0 0 53 51 0 0 14 7 0 0 30 28 0 0 30 21 0 0 13 11 0 0 43 35 0 0 22 3 0 0 5 3 0 0 30 13 0 0 72 70 0 2 54 33 0 0 56 50 0 0 56 49 0 0 54 52 0 0 37 36 0 0 51 48 0 0 41 32 0 0 53 46 0 0 51 41 0 0 33 32 0 0 54 39 0 0 32 26 0 0 38 21 0 0 26 24 0 0 30 20 0 0 72 68 0 0 45 34 0 0 17 0 0 0 12 6 0 0 21 15 0 0 15 14 0 0 46 45 0 0 46 39 0 0 47 36 0 0 33 27 0 0 3 2 0 0 19 4 0 0 23 19 0 0 22 21 0 0 50 48 0 0 49 48 0 0 18 17 0 0 6 4 0 0 63 55 0 0 50 33 0 0 44 40 0 0 57 54 0 0 63 40 0 0 25 24 0 0 22 1 0 0 61 52 0 0 27 25 0 0 43 34 0 0 55 49 0 0 30 14 0 0 52 46 0 0 19 15 0 0 34 19 0 0 59 58 0 0 57 35 0 0 47 46 0 0 43 41 0 0 3 1 0 0 59 43 0 0 38 37 0 0 41 30 0 0 38 22 0 0 18 16 0 0 45 31 0 0 48 41 0 0 25 11 0 0 5 4 0 0 47 43 0 0 40 24 0 0 23 5 0 0 43 40 0 0 19 9 0 0 29 10 0 0 15 7 0 0 56 38 0 0 35 33 0 0 28 6 0 0 33 19 0 0 58 51 0 0 50 34 0 0 39 35 0 0 40 35 0 0 4 0 0 0 26 13 0 0 26 15 0 0 41 28 0 0 63 61 0 0 47 41 0 0 15 11 0 0 62 53 0 0 28 17 0 0 55 54 0 0 61 40 0 0 42 32 0 0 20 1 0 0 38 36 0 0 42 24 0 0 23 17 0 0 60 44 0 0 30 12 0 0 63 60 0 0 63 59 0 0 44 25 0 0 31 29 0 0 47 39 0 0 14 12 0 0 35 19 0 0 31 23 0 0 31 5 0 0 57 43 0 0 60 49 0 0 42 33 0 0 29 12 0 0 52 42 0 0 36 29 0 0 11 3 0 0 33 26 0 0 60 55 0 0 39 33 0 0 46 33 0 0 24 2 0 0 54 35 0 0 41 40 0 0 59 40 0 0 18 1 0 0 61 48 0 0 41 24 0 0 46 31 0 0 62 52 0 0 53 47 0 0 43 28 0 0 24 13 0 0 51 49 0 0 11 8 0 0 18 2 0 0 34 32 0 0 30 29 0 0 55 39 0 0 26 25 0 0 58 47 0 0 10 1 0 0 6 5 0 0 39 16 0 0 62 58 0 0 27 11 0 0 24 6 0 0 61 60 0 0 61 59 0 0 44 42 0 0 61 44 0 0 43 17 0 0 28 23 0 0 26 19 0 0 68 65 0 0 1 0 0 0 50 49 0 0 19 17 0 0 47 29 0 0 63 57 0 0 45 44 0 0 45 23 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 20 16 0 0 19 16 0 0 59 41 0 0 44 22 0 0 29 27 0 0 12 10 0 0 41 36 0 0 35 16 0 0 48 42 0 0 26 11 0 0 63 37 0 0 30 26 0 0 31 25 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 36 20 0 0 23 7 0 0 15 13 0 0 62 56 0 0 8 5 0 0 25 3 0 0 29 8 0 0 40 17 0 0 42 25 0 0 31 3 0 0 21 20 0 0 58 45 0 0 44 37 0 0 27 26 0 0 25 22 0 0 53 52 0 0 38 20 0 0 60 37 0 0 44 18 0 0 69 66 0 0 42 26 0 0 12 5 0 0 53 39 0 0 31 8 0 0 61 42 0 0 57 56 0 0 31 27 0 0 29 28 0 0 25 18 0 0 20 10 0 0 51 47 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 62 44 {0 0 0} 0 1 46 25 {0 0 0} 0 2 8 27 {0 0 0} 0 3 11 9 {-1 0 0} 0 4 54 63 {0 0 0} 0 5 46 44 {0 0 0} 0 6 45 47 {-1 0 0} 0 7 32 49 {0 0 0} 0 8 32 50 {0 0 0} 0 9 13 6 {0 0 0} 0 10 57 34 {1 0 0} 0 11 55 36 {0 1 0} 0 12 45 38 {0 0 0} 0 13 37 20 {0 0 0} 0 14 52 33 {0 0 0} 0 15 29 20 {0 0 0} 0 16 39 36 {0 1 0} 0 17 22 20 {0 0 0} 0 18 22 31 {-1 0 0} 0 19 17 6 {0 0 0} 0 20 19 21 {1 0 0} 0 21 1 14 {0 1 0} 0 22 22 23 {-1 1 0} 0 23 21 14 {0 0 0} 0 24 6 2 {0 0 0} 0 25 25 2 {0 0 0} 0 26 13 14 {0 0 0} 0 27 60 38 {0 1 0} 0 28 57 59 {0 0 0} 0 29 42 41 {0 0 0} 0 30 19 27 {0 0 0} 0 31 44 38 {0 1 0} 0 32 47 31 {0 -1 0} 0 33 18 22 {0 0 0} 0 34 2 13 {0 0 0} 0 35 39 29 {0 0 0} 0 36 17 16 {0 0 0} 0 37 32 30 {0 0 0} 0 38 20 14 {0 1 0} 0 39 10 16 {0 0 0} 0 40 17 35 {0 0 0} 0 41 46 27 {-1 0 0} 0 42 32 48 {0 0 0} 0 43 24 30 {0 0 0} 0 44 46 62 {0 0 0} 0 45 7 21 {0 0 0} 0 46 7 5 {-1 0 0} 0 47 10 9 {0 0 0} 0 48 16 29 {0 0 0} 0 49 37 18 {0 0 0} 0 50 2 1 {0 0 0} 0 51 67 69 {0 0 0} 0 52 59 51 {0 0 0} 0 53 45 56 {0 0 0} 0 54 23 43 {0 0 0} 0 55 14 10 {0 -1 0} 0 56 36 32 {0 0 0} 0 57 36 51 {0 0 0} 0 58 5 28 {0 0 0} 0 59 21 32 {0 0 0} 0 60 57 58 {0 0 0} 0 61 4 23 {0 0 0} 0 62 0 9 {0 0 0} 0 63 60 56 {0 1 0} 0 64 56 34 {0 0 0} 0 65 42 40 {0 0 0} 0 66 34 21 {0 0 0} 0 67 26 21 {0 0 0} 0 68 50 54 {-1 0 0} 0 69 8 3 {1 0 0} 0 70 47 28 {0 0 0} 0 71 33 34 {0 0 0} 0 72 4 9 {0 0 0} 0 73 18 40 {0 0 0} 0 74 45 43 {-1 0 0} 0 75 62 61 {0 0 0} 0 76 16 0 {0 0 0} 0 77 46 42 {0 0 0} 0 78 24 28 {0 0 0} 0 79 7 3 {0 -1 0} 0 80 58 56 {1 0 0} 0 81 8 9 {0 0 0} 0 82 10 8 {0 0 0} 0 83 53 55 {0 0 0} 0 84 27 9 {0 0 0} 0 85 2 0 {0 0 0} 0 86 45 22 {0 -1 0} 0 87 4 15 {1 0 0} 0 88 52 50 {0 0 0} 0 89 37 55 {0 0 0} 0 90 30 36 {0 0 0} 0 91 8 12 {0 1 0} 0 92 17 4 {0 0 0} 0 93 34 35 {-1 0 0} 0 94 28 12 {0 0 0} 0 95 15 9 {-1 0 0} 0 96 51 55 {0 -1 0} 0 97 36 49 {0 0 0} 0 98 21 23 {-1 0 0} 0 99 6 0 {0 0 0} 0 100 45 62 {0 -1 0} 0 101 31 28 {0 1 0} 0 102 13 12 {0 0 0} 0 103 49 38 {0 0 0} 0 104 72 71 {0 0 0} 0 105 35 63 {0 0 0} 0 106 34 38 {0 0 0} 0 107 58 53 {0 -1 0} 0 108 48 52 {0 0 0} 0 109 18 20 {0 0 0} 0 110 2 11 {0 0 0} 0 111 39 27 {0 0 0} 0 112 23 34 {1 0 0} 0 113 62 60 {0 0 0} 0 114 7 1 {0 -1 0} 0 115 16 27 {0 0 0} 0 116 53 54 {0 0 0} 0 117 37 16 {0 0 0} 0 118 0 18 {0 0 0} 0 119 7 22 {0 -1 0} 0 120 59 48 {0 0 0} 0 121 57 50 {1 0 0} 0 122 37 35 {0 0 0} 0 123 58 43 {0 0 0} 0 124 51 53 {0 -1 0} 0 125 14 7 {0 0 0} 0 126 28 30 {0 0 0} 0 127 21 30 {0 0 0} 0 128 13 11 {0 0 0} 0 129 35 43 {0 0 0} 0 130 22 3 {0 0 0} 0 131 5 3 {1 -1 0} 0 132 13 30 {0 0 0} 0 133 72 70 {0 0 0} 0 134 54 33 {1 0 0} 0 135 50 56 {0 0 0} 0 136 49 56 {0 0 0} 0 137 54 52 {1 0 0} 0 138 36 37 {0 -1 0} 0 139 48 51 {0 0 0} 0 140 41 32 {0 0 0} 0 141 53 46 {1 0 0} 0 142 41 51 {0 0 0} 0 143 33 32 {0 0 0} 0 144 54 39 {0 0 0} 0 145 32 26 {0 0 0} 0 146 38 21 {0 0 0} 0 147 24 26 {0 0 0} 0 148 20 30 {0 1 0} 0 149 68 72 {0 0 0} 0 150 45 34 {0 0 0} 0 151 0 17 {0 0 0} 0 152 6 12 {0 0 0} 0 153 15 21 {0 0 0} 0 154 14 15 {0 0 0} 0 155 46 45 {0 1 0} 0 156 46 39 {-1 0 0} 0 157 36 47 {0 0 0} 0 158 33 27 {-1 0 0} 0 159 3 2 {0 0 0} 0 160 4 19 {0 0 0} 0 161 19 23 {0 0 0} 0 162 22 21 {0 1 0} 0 163 48 50 {0 0 0} 0 164 48 49 {0 0 0} 0 165 18 17 {0 0 0} 0 166 4 6 {0 0 0} 0 167 55 63 {0 0 0} 0 168 33 50 {0 0 0} 0 169 40 44 {0 0 0} 0 170 54 57 {0 0 0} 0 171 40 63 {0 0 0} 0 172 24 25 {0 0 0} 0 173 1 22 {0 0 0} 0 174 61 52 {0 0 0} 0 175 25 27 {-1 0 0} 0 176 43 34 {1 0 0} 0 177 55 49 {0 1 0} 0 178 30 14 {0 0 0} 0 179 52 46 {0 0 0} 0 180 19 15 {1 0 0} 0 181 19 34 {1 0 0} 0 182 58 59 {0 0 0} 0 183 57 35 {0 0 0} 0 184 47 46 {1 -1 0} 0 185 43 41 {0 0 0} 0 186 3 1 {0 0 0} 0 187 43 59 {0 0 0} 0 188 37 38 {0 1 0} 0 189 41 30 {0 0 0} 0 190 22 38 {0 1 0} 0 191 18 16 {0 0 0} 0 192 45 31 {-1 -1 0} 0 193 41 48 {0 0 0} 0 194 25 11 {0 0 0} 0 195 4 5 {0 0 0} 0 196 47 43 {0 0 0} 0 197 40 24 {0 0 0} 0 198 23 5 {0 0 0} 0 199 40 43 {0 0 0} 0 200 19 9 {0 0 0} 0 201 10 29 {0 0 0} 0 202 7 15 {0 0 0} 0 203 38 56 {0 0 0} 0 204 35 33 {1 0 0} 0 205 6 28 {0 0 0} 0 206 19 33 {1 0 0} 0 207 51 58 {0 0 0} 0 208 50 34 {0 0 0} 0 209 35 39 {0 0 0} 0 210 35 40 {0 0 0} 0 211 0 4 {0 0 0} 0 212 13 26 {0 0 0} 0 213 26 15 {0 0 0} 0 214 41 28 {0 0 0} 0 215 63 61 {0 0 0} 0 216 41 47 {0 0 0} 0 217 11 15 {0 0 0} 0 218 53 62 {1 0 0} 0 219 17 28 {0 0 0} 0 220 54 55 {0 0 0} 0 221 40 61 {0 0 0} 0 222 32 42 {0 0 0} 0 223 1 20 {0 0 0} 0 224 38 36 {0 0 0} 0 225 24 42 {0 0 0} 0 226 23 17 {0 0 0} 0 227 60 44 {0 0 0} 0 228 30 12 {0 0 0} 0 229 60 63 {0 0 0} 0 230 59 63 {0 0 0} 0 231 44 25 {0 0 0} 0 232 29 31 {0 0 0} 0 233 39 47 {0 1 0} 0 234 14 12 {0 0 0} 0 235 35 19 {0 0 0} 0 236 31 23 {0 1 0} 0 237 31 5 {0 1 0} 0 238 43 57 {0 0 0} 0 239 60 49 {0 1 0} 0 240 42 33 {0 0 0} 0 241 12 29 {0 -1 0} 0 242 42 52 {0 0 0} 0 243 29 36 {0 1 0} 0 244 3 11 {0 0 0} 0 245 26 33 {0 0 0} 0 246 55 60 {0 0 0} 0 247 33 39 {-1 0 0} 0 248 33 46 {0 0 0} 0 249 2 24 {0 0 0} 0 250 54 35 {0 0 0} 0 251 40 41 {0 0 0} 0 252 40 59 {0 0 0} 0 253 1 18 {0 0 0} 0 254 61 48 {0 0 0} 0 255 24 41 {0 0 0} 0 256 46 31 {-1 0 0} 0 257 52 62 {0 0 0} 0 258 47 53 {0 -1 0} 0 259 28 43 {0 0 0} 0 260 13 24 {0 0 0} 0 261 49 51 {0 0 0} 0 262 8 11 {1 0 0} 0 263 18 2 {0 0 0} 0 264 34 32 {0 0 0} 0 265 30 29 {0 -1 0} 0 266 55 39 {0 0 0} 0 267 25 26 {0 0 0} 0 268 47 58 {0 0 0} 0 269 10 1 {0 0 0} 0 270 5 6 {0 0 0} 0 271 16 39 {0 0 0} 0 272 62 58 {-1 1 0} 0 273 27 11 {1 0 0} 0 274 24 6 {0 0 0} 0 275 60 61 {0 0 0} 0 276 59 61 {0 0 0} 0 277 44 42 {0 0 0} 0 278 44 61 {0 0 0} 0 279 43 17 {0 0 0} 0 280 28 23 {0 0 0} 0 281 26 19 {-1 0 0} 0 282 65 68 {0 0 0} 0 283 0 1 {0 0 0} 0 284 50 49 {0 0 0} 0 285 19 17 {0 0 0} 0 286 47 29 {0 -1 0} 0 287 63 57 {0 0 0} 0 288 45 44 {0 -1 0} 0 289 23 45 {1 0 0} 0 290 32 38 {0 0 0} 0 291 16 9 {0 0 0} 0 292 7 4 {-1 0 0} 0 293 10 0 {0 0 0} 0 294 16 20 {0 0 0} 0 295 16 19 {0 0 0} 0 296 59 41 {0 0 0} 0 297 44 22 {0 0 0} 0 298 29 27 {0 0 0} 0 299 10 12 {0 1 0} 0 300 36 41 {0 0 0} 0 301 35 16 {0 0 0} 0 302 42 48 {0 0 0} 0 303 26 11 {0 0 0} 0 304 63 37 {0 0 0} 0 305 26 30 {0 0 0} 0 306 31 25 {1 0 0} 0 307 40 37 {0 0 0} 0 308 39 37 {0 0 0} 0 309 17 24 {0 0 0} 0 310 24 18 {0 0 0} 0 311 36 20 {0 -1 0} 0 312 7 23 {-1 0 0} 0 313 15 13 {0 0 0} 0 314 62 56 {0 1 0} 0 315 8 5 {0 1 0} 0 316 3 25 {0 0 0} 0 317 29 8 {0 0 0} 0 318 40 17 {0 0 0} 0 319 25 42 {0 0 0} 0 320 3 31 {-1 0 0} 0 321 20 21 {0 1 0} 0 322 58 45 {1 0 0} 0 323 37 44 {0 0 0} 0 324 27 26 {1 0 0} 0 325 22 25 {0 0 0} 0 326 52 53 {-1 0 0} 0 327 20 38 {0 1 0} 0 328 60 37 {0 0 0} 0 329 44 18 {0 0 0} 0 330 66 69 {0 0 0} 0 331 42 26 {0 0 0} 0 332 12 5 {0 0 0} 0 333 39 53 {0 0 0} 0 334 8 31 {0 0 0} 0 335 61 42 {0 0 0} 0 336 57 56 {1 0 0} 0 337 27 31 {0 0 0} 0 338 29 28 {0 1 0} 0 339 18 25 {0 0 0} 0 340 10 20 {0 0 0} 0 341 47 51 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end} initialimage1 {@Title neb0_image02 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Occupancy double 1.0 Site int 1 WyckoffPosition int -1 @end @data 78 {} {0.664650406444 0.665303746987 0.000621074664564} Pt1 1.0 1 1 78 {} {0.414650406444 0.915303746987 0.000621074664564} Pt2 1.0 2 1 78 {} {0.414650406444 0.665303746987 0.000621074664564} Pt3 1.0 3 1 78 {} {0.164650406444 0.915303746987 0.000621074664564} Pt4 1.0 4 1 78 {} {0.914650406444 0.415303746987 0.000621074664564} Pt5 1.0 5 1 78 {} {0.914650406444 0.165303746987 0.000621074664564} Pt6 1.0 6 1 78 {} {0.664650406444 0.415303746987 0.000621074664564} Pt7 1.0 7 1 78 {} {0.164650406444 0.165303746987 0.000621074664564} Pt8 1.0 8 1 78 {} {0.914650406444 0.915303746987 0.000621074664564} Pt9 1.0 9 1 78 {} {0.914650406444 0.665303746987 0.000621074664564} Pt10 1.0 10 1 78 {} {0.664650406444 0.915303746987 0.000621074664564} Pt11 1.0 11 1 78 {} {0.164650406444 0.665303746987 0.000621074664564} Pt12 1.0 12 1 78 {} {0.664650406444 0.165303746987 0.000621074664564} Pt13 1.0 13 1 78 {} {0.414650406444 0.415303746987 0.000621074664564} Pt14 1.0 14 1 78 {} {0.414650406444 0.165303746987 0.000621074664564} Pt15 1.0 15 1 78 {} {0.164650406444 0.415303746987 0.000621074664564} Pt16 1.0 16 1 78 {} {0.747980951898 0.748634292442 0.0785169699497} Pt17 1.0 17 1 78 {} {0.747980951898 0.498634292442 0.0785169699497} Pt18 1.0 18 1 78 {} {0.497980951898 0.748634292442 0.0785169699497} Pt19 1.0 19 1 78 {} {-0.0020190481016 0.498634292442 0.0785169699497} Pt20 1.0 20 1 78 {} {0.497980951898 -0.00136570755798 0.0785169699497} Pt21 1.0 21 1 78 {} {0.247980951898 0.248634292442 0.0785169699497} Pt22 1.0 22 1 78 {} {0.247980951898 -0.00136570755798 0.0785169699497} Pt23 1.0 23 1 78 {} {-0.0020190481016 0.248634292442 0.0785169699497} Pt24 1.0 24 1 78 {} {0.497980951898 0.498634292442 0.0785169699497} Pt25 1.0 25 1 78 {} {0.247980951898 0.748634292442 0.0785169699497} Pt26 1.0 26 1 78 {} {0.247980951898 0.498634292442 0.0785169699497} Pt27 1.0 27 1 78 {} {-0.0020190481016 0.748634292442 0.0785169699497} Pt28 1.0 28 1 78 {} {0.747980951898 0.248634292442 0.0785169699497} Pt29 1.0 29 1 78 {} {0.747980951898 -0.00136570755798 0.0785169699497} Pt30 1.0 30 1 78 {} {0.497980951898 0.248634292442 0.0785169699497} Pt31 1.0 31 1 78 {} {-0.0020190481016 -0.00136570755798 0.0785169699497} Pt32 1.0 32 1 78 {} {0.330891497353 0.331655019715 0.156730977253} Pt33 1.0 33 1 78 {} {0.0821213155348 0.58086447426 0.156917949215} Pt34 1.0 34 1 78 {} {0.082232588262 0.331914110624 0.156979407585} Pt35 1.0 35 1 78 {} {0.831577679171 0.581363201533 0.156256478191} Pt36 1.0 36 1 78 {} {0.581977679171 0.0815230197147 0.156111776899} Pt37 1.0 37 1 78 {} {0.581871497353 0.831322292442 0.156228634374} Pt38 1.0 38 1 78 {} {0.331798951898 0.0810590197147 0.156209013859} Pt39 1.0 39 1 78 {} {0.831841315535 0.83149647426 0.156076863924} Pt40 1.0 40 1 78 {} {0.581789860989 0.58111647426 0.156313752782} Pt41 1.0 41 1 78 {} {0.582202042807 0.331011746987 0.155982368066} Pt42 1.0 42 1 78 {} {0.331607860989 0.581774656078 0.156309280466} Pt43 1.0 43 1 78 {} {0.832025860989 0.331125928806 0.156110189945} Pt44 1.0 44 1 78 {} {0.331619860989 0.831337383351 0.156256478192} Pt45 1.0 45 1 78 {} {0.0814036791711 0.0815653833511 0.156065466713} Pt46 1.0 46 1 78 {} {0.0813889518984 0.831542837897 0.156126492288} Pt47 1.0 47 1 78 {} {0.831773860989 0.0814310197147 0.156355013568} Pt48 1.0 48 1 78 {} {0.417853315535 0.413363928806 0.234525163269} Pt49 1.0 49 1 78 {} {0.417233497353 0.161763565169 0.23521231407} Pt50 1.0 50 1 78 {} {0.165571497353 0.413001019715 0.237150128401} Pt51 1.0 51 1 78 {} {0.666043860989 0.163498110624 0.235782895941} Pt52 1.0 52 1 78 {} {0.165214588262 0.665883746987 0.235418618018} Pt53 1.0 53 1 78 {} {0.914993315535 0.914508656078 0.235519461679} Pt54 1.0 54 1 78 {} {0.913490406444 0.665376656078 0.235302770409} Pt55 1.0 55 1 78 {} {0.665591133717 0.913855565169 0.235528983402} Pt56 1.0 56 1 78 {} {0.165756406444 0.162021746987 0.235283582703} Pt57 1.0 57 1 78 {} {0.913794042807 0.414043928806 0.235401594327} Pt58 1.0 58 1 78 {} {0.915496951898 0.163878110624 0.235620593893} Pt59 1.0 59 1 78 {} {0.666089497353 0.413839019715 0.235730093677} Pt60 1.0 60 1 78 {} {0.415862042807 0.913349565169 0.235562742229} Pt61 1.0 61 1 78 {} {0.416213315535 0.664231565169 0.235919951007} Pt62 1.0 62 1 78 {} {0.165654042807 0.914126110624 0.235480364921} Pt63 1.0 63 1 78 {} {0.665192042807 0.66406847426 0.235653919914} Pt64 1.0 64 1 1 {} {0.508667860989 0.349155565169 0.326840405372} H1 1.0 65 1 1 {} {0.411091133717 0.526552656078 0.317432945803} H2 1.0 66 1 1 {} {0.249741497353 0.456571565169 0.323513862666} H3 1.0 67 1 1 {} {0.100616042807 0.551873383351 0.321546617562} H4 1.0 68 1 8 {} {0.407197860989 0.468210292442 0.340506526709} O1 1.0 69 1 8 {} {0.165626224626 0.465094656078 0.314315015264} O2 1.0 70 1 8 {} {0.552434275682 0.440363405752 0.393054348984} O3 1.0 71 1 8 {} {0.305901184773 0.560989951206 0.411952510977} O4 1.0 72 1 16 {} {0.414611912046 0.471586496661 0.40028710548} S 1.0 73 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412152 0 0} {-0.052074995824 0.104149993938 0} {0 0 0.0344205515125}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 27 8 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 50 32 0 0 49 32 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 52 33 0 0 29 20 0 0 39 36 0 0 22 20 0 0 31 22 0 0 17 6 0 0 21 19 0 0 14 1 0 0 23 22 0 0 21 14 0 0 6 2 0 0 25 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 42 41 0 0 27 19 0 0 44 38 0 0 47 31 0 0 22 18 0 0 13 2 0 0 39 29 0 0 17 16 0 0 32 30 0 0 20 14 0 0 16 10 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 62 46 0 0 21 7 0 0 7 5 0 0 10 9 0 0 29 16 0 0 37 18 0 0 2 1 0 0 69 67 0 0 59 51 0 0 56 45 0 0 43 23 0 0 14 10 0 0 36 32 0 0 51 36 0 0 28 5 0 0 32 21 0 0 58 57 0 0 23 4 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 26 21 0 0 54 50 0 0 8 3 0 0 47 28 0 0 34 33 0 0 9 4 0 0 40 18 0 0 45 43 0 0 62 61 0 0 16 0 0 0 46 42 0 0 28 24 0 0 7 3 0 0 58 56 0 0 9 8 0 0 10 8 0 0 55 53 0 0 27 9 0 0 2 0 0 0 45 22 0 0 15 4 0 0 52 50 0 0 55 37 0 0 36 30 0 0 12 8 0 0 17 4 0 0 35 34 0 0 28 12 0 0 15 9 0 0 55 51 0 0 49 36 0 0 23 21 0 0 6 0 0 0 62 45 0 0 31 28 0 0 13 12 0 0 49 38 0 0 72 71 0 2 63 35 0 0 38 34 0 0 58 53 0 0 52 48 0 0 20 18 0 0 11 2 0 0 39 27 0 0 34 23 0 0 62 60 0 0 7 1 0 0 27 16 0 0 54 53 0 0 37 16 0 0 18 0 0 0 22 7 0 0 59 48 0 0 57 50 0 0 37 35 0 0 58 43 0 0 53 51 0 0 14 7 0 0 30 28 0 0 30 21 0 0 13 11 0 0 43 35 0 0 22 3 0 0 5 3 0 0 30 13 0 0 72 70 0 2 54 33 0 0 56 50 0 0 56 49 0 0 54 52 0 0 37 36 0 0 51 48 0 0 41 32 0 0 53 46 0 0 51 41 0 0 33 32 0 0 54 39 0 0 32 26 0 0 38 21 0 0 26 24 0 0 30 20 0 0 45 34 0 0 17 0 0 0 12 6 0 0 21 15 0 0 15 14 0 0 46 45 0 0 46 39 0 0 47 36 0 0 33 27 0 0 3 2 0 0 19 4 0 0 23 19 0 0 22 21 0 0 50 48 0 0 49 48 0 0 18 17 0 0 6 4 0 0 63 55 0 0 50 33 0 0 44 40 0 0 57 54 0 0 63 40 0 0 25 24 0 0 22 1 0 0 61 52 0 0 27 25 0 0 43 34 0 0 55 49 0 0 30 14 0 0 52 46 0 0 19 15 0 0 34 19 0 0 59 58 0 0 57 35 0 0 47 46 0 0 43 41 0 0 3 1 0 0 59 43 0 0 38 37 0 0 41 30 0 0 38 22 0 0 18 16 0 0 45 31 0 0 48 41 0 0 25 11 0 0 5 4 0 0 47 43 0 0 40 24 0 0 23 5 0 0 43 40 0 0 19 9 0 0 29 10 0 0 15 7 0 0 56 38 0 0 35 33 0 0 28 6 0 0 33 19 0 0 58 51 0 0 50 34 0 0 39 35 0 0 40 35 0 0 4 0 0 0 26 13 0 0 26 15 0 0 41 28 0 0 63 61 0 0 47 41 0 0 15 11 0 0 62 53 0 0 28 17 0 0 55 54 0 0 61 40 0 0 42 32 0 0 20 1 0 0 38 36 0 0 42 24 0 0 23 17 0 0 60 44 0 0 30 12 0 0 63 60 0 0 63 59 0 0 44 25 0 0 31 29 0 0 47 39 0 0 14 12 0 0 35 19 0 0 31 23 0 0 31 5 0 0 57 43 0 0 60 49 0 0 42 33 0 0 29 12 0 0 52 42 0 0 36 29 0 0 11 3 0 0 33 26 0 0 60 55 0 0 39 33 0 0 46 33 0 0 24 2 0 0 54 35 0 0 41 40 0 0 59 40 0 0 18 1 0 0 61 48 0 0 41 24 0 0 46 31 0 0 62 52 0 0 53 47 0 0 43 28 0 0 24 13 0 0 51 49 0 0 11 8 0 0 18 2 0 0 34 32 0 0 30 29 0 0 55 39 0 0 26 25 0 0 58 47 0 0 10 1 0 0 6 5 0 0 39 16 0 0 62 58 0 0 27 11 0 0 24 6 0 0 61 60 0 0 61 59 0 0 44 42 0 0 61 44 0 0 43 17 0 0 28 23 0 0 26 19 0 0 68 65 0 0 1 0 0 0 50 49 0 0 19 17 0 0 47 29 0 0 63 57 0 0 45 44 0 0 45 23 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 20 16 0 0 19 16 0 0 59 41 0 0 44 22 0 0 29 27 0 0 12 10 0 0 41 36 0 0 35 16 0 0 48 42 0 0 26 11 0 0 63 37 0 0 30 26 0 0 31 25 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 36 20 0 0 23 7 0 0 15 13 0 0 62 56 0 0 8 5 0 0 25 3 0 0 29 8 0 0 40 17 0 0 42 25 0 0 31 3 0 0 21 20 0 0 58 45 0 0 44 37 0 0 27 26 0 0 25 22 0 0 53 52 0 0 38 20 0 0 60 37 0 0 44 18 0 0 69 66 0 0 42 26 0 0 12 5 0 0 53 39 0 0 31 8 0 0 61 42 0 0 57 56 0 0 31 27 0 0 29 28 0 0 25 18 0 0 20 10 0 0 51 47 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 62 44 {0 0 0} 0 1 46 25 {0 0 0} 0 2 8 27 {0 0 0} 0 3 11 9 {-1 0 0} 0 4 54 63 {0 0 0} 0 5 46 44 {0 0 0} 0 6 45 47 {-1 0 0} 0 7 32 50 {0 0 0} 0 8 32 49 {0 0 0} 0 9 13 6 {0 0 0} 0 10 57 34 {1 0 0} 0 11 55 36 {0 1 0} 0 12 45 38 {0 0 0} 0 13 37 20 {0 0 0} 0 14 52 33 {0 0 0} 0 15 29 20 {0 0 0} 0 16 39 36 {0 1 0} 0 17 22 20 {0 0 0} 0 18 22 31 {-1 0 0} 0 19 17 6 {0 0 0} 0 20 19 21 {1 0 0} 0 21 1 14 {0 1 0} 0 22 22 23 {-1 1 0} 0 23 21 14 {0 0 0} 0 24 6 2 {0 0 0} 0 25 25 2 {0 0 0} 0 26 13 14 {0 0 0} 0 27 60 38 {0 1 0} 0 28 57 59 {0 0 0} 0 29 42 41 {0 0 0} 0 30 19 27 {0 0 0} 0 31 44 38 {0 1 0} 0 32 47 31 {0 -1 0} 0 33 18 22 {0 0 0} 0 34 2 13 {0 0 0} 0 35 39 29 {0 0 0} 0 36 17 16 {0 0 0} 0 37 32 30 {0 0 0} 0 38 20 14 {0 1 0} 0 39 10 16 {0 0 0} 0 40 17 35 {0 0 0} 0 41 46 27 {-1 0 0} 0 42 32 48 {0 0 0} 0 43 24 30 {0 0 0} 0 44 46 62 {0 0 0} 0 45 7 21 {0 0 0} 0 46 7 5 {-1 0 0} 0 47 10 9 {0 0 0} 0 48 16 29 {0 0 0} 0 49 37 18 {0 0 0} 0 50 2 1 {0 0 0} 0 51 67 69 {0 0 0} 0 52 59 51 {0 0 0} 0 53 45 56 {0 0 0} 0 54 23 43 {0 0 0} 0 55 14 10 {0 -1 0} 0 56 36 32 {0 0 0} 0 57 36 51 {0 0 0} 0 58 5 28 {0 0 0} 0 59 21 32 {0 0 0} 0 60 57 58 {0 0 0} 0 61 4 23 {0 0 0} 0 62 0 9 {0 0 0} 0 63 60 56 {0 1 0} 0 64 56 34 {0 0 0} 0 65 42 40 {0 0 0} 0 66 34 21 {0 0 0} 0 67 26 21 {0 0 0} 0 68 50 54 {-1 0 0} 0 69 8 3 {1 0 0} 0 70 47 28 {0 0 0} 0 71 33 34 {0 0 0} 0 72 4 9 {0 0 0} 0 73 18 40 {0 0 0} 0 74 45 43 {-1 0 0} 0 75 62 61 {0 0 0} 0 76 16 0 {0 0 0} 0 77 46 42 {0 0 0} 0 78 24 28 {0 0 0} 0 79 7 3 {0 -1 0} 0 80 58 56 {1 0 0} 0 81 8 9 {0 0 0} 0 82 10 8 {0 0 0} 0 83 53 55 {0 0 0} 0 84 27 9 {0 0 0} 0 85 2 0 {0 0 0} 0 86 45 22 {0 -1 0} 0 87 4 15 {1 0 0} 0 88 52 50 {0 0 0} 0 89 37 55 {0 0 0} 0 90 30 36 {0 0 0} 0 91 8 12 {0 1 0} 0 92 17 4 {0 0 0} 0 93 34 35 {-1 0 0} 0 94 28 12 {0 0 0} 0 95 15 9 {-1 0 0} 0 96 51 55 {0 -1 0} 0 97 36 49 {0 0 0} 0 98 21 23 {-1 0 0} 0 99 6 0 {0 0 0} 0 100 45 62 {0 -1 0} 0 101 31 28 {0 1 0} 0 102 13 12 {0 0 0} 0 103 49 38 {0 0 0} 0 104 72 71 {0 0 0} 0 105 35 63 {0 0 0} 0 106 34 38 {0 0 0} 0 107 58 53 {0 -1 0} 0 108 48 52 {0 0 0} 0 109 18 20 {0 0 0} 0 110 2 11 {0 0 0} 0 111 39 27 {0 0 0} 0 112 23 34 {1 0 0} 0 113 62 60 {0 0 0} 0 114 7 1 {0 -1 0} 0 115 16 27 {0 0 0} 0 116 53 54 {0 0 0} 0 117 37 16 {0 0 0} 0 118 0 18 {0 0 0} 0 119 7 22 {0 -1 0} 0 120 59 48 {0 0 0} 0 121 57 50 {1 0 0} 0 122 37 35 {0 0 0} 0 123 58 43 {0 0 0} 0 124 51 53 {0 -1 0} 0 125 14 7 {0 0 0} 0 126 28 30 {0 0 0} 0 127 21 30 {0 0 0} 0 128 13 11 {0 0 0} 0 129 35 43 {0 0 0} 0 130 22 3 {0 0 0} 0 131 5 3 {1 -1 0} 0 132 13 30 {0 0 0} 0 133 72 70 {0 0 0} 0 134 54 33 {1 0 0} 0 135 50 56 {0 0 0} 0 136 49 56 {0 0 0} 0 137 54 52 {1 0 0} 0 138 36 37 {0 -1 0} 0 139 48 51 {0 0 0} 0 140 41 32 {0 0 0} 0 141 53 46 {1 0 0} 0 142 41 51 {0 0 0} 0 143 33 32 {0 0 0} 0 144 54 39 {0 0 0} 0 145 32 26 {0 0 0} 0 146 38 21 {0 0 0} 0 147 24 26 {0 0 0} 0 148 20 30 {0 1 0} 0 149 45 34 {0 0 0} 0 150 0 17 {0 0 0} 0 151 6 12 {0 0 0} 0 152 15 21 {0 0 0} 0 153 14 15 {0 0 0} 0 154 46 45 {0 1 0} 0 155 46 39 {-1 0 0} 0 156 36 47 {0 0 0} 0 157 33 27 {-1 0 0} 0 158 3 2 {0 0 0} 0 159 4 19 {0 0 0} 0 160 19 23 {0 0 0} 0 161 22 21 {0 1 0} 0 162 48 50 {0 0 0} 0 163 48 49 {0 0 0} 0 164 18 17 {0 0 0} 0 165 4 6 {0 0 0} 0 166 55 63 {0 0 0} 0 167 33 50 {0 0 0} 0 168 40 44 {0 0 0} 0 169 54 57 {0 0 0} 0 170 40 63 {0 0 0} 0 171 24 25 {0 0 0} 0 172 1 22 {0 0 0} 0 173 61 52 {0 0 0} 0 174 25 27 {-1 0 0} 0 175 43 34 {1 0 0} 0 176 55 49 {0 1 0} 0 177 30 14 {0 0 0} 0 178 52 46 {0 0 0} 0 179 19 15 {1 0 0} 0 180 19 34 {1 0 0} 0 181 58 59 {0 0 0} 0 182 57 35 {0 0 0} 0 183 47 46 {1 -1 0} 0 184 43 41 {0 0 0} 0 185 3 1 {0 0 0} 0 186 43 59 {0 0 0} 0 187 37 38 {0 1 0} 0 188 41 30 {0 0 0} 0 189 22 38 {0 1 0} 0 190 18 16 {0 0 0} 0 191 45 31 {-1 -1 0} 0 192 41 48 {0 0 0} 0 193 25 11 {0 0 0} 0 194 4 5 {0 0 0} 0 195 47 43 {0 0 0} 0 196 40 24 {0 0 0} 0 197 23 5 {0 0 0} 0 198 40 43 {0 0 0} 0 199 19 9 {0 0 0} 0 200 10 29 {0 0 0} 0 201 7 15 {0 0 0} 0 202 38 56 {0 0 0} 0 203 35 33 {1 0 0} 0 204 6 28 {0 0 0} 0 205 19 33 {1 0 0} 0 206 51 58 {0 0 0} 0 207 50 34 {0 0 0} 0 208 35 39 {0 0 0} 0 209 35 40 {0 0 0} 0 210 0 4 {0 0 0} 0 211 13 26 {0 0 0} 0 212 26 15 {0 0 0} 0 213 41 28 {0 0 0} 0 214 63 61 {0 0 0} 0 215 41 47 {0 0 0} 0 216 11 15 {0 0 0} 0 217 53 62 {1 0 0} 0 218 17 28 {0 0 0} 0 219 54 55 {0 0 0} 0 220 40 61 {0 0 0} 0 221 32 42 {0 0 0} 0 222 1 20 {0 0 0} 0 223 38 36 {0 0 0} 0 224 24 42 {0 0 0} 0 225 23 17 {0 0 0} 0 226 60 44 {0 0 0} 0 227 30 12 {0 0 0} 0 228 60 63 {0 0 0} 0 229 59 63 {0 0 0} 0 230 44 25 {0 0 0} 0 231 29 31 {0 0 0} 0 232 39 47 {0 1 0} 0 233 14 12 {0 0 0} 0 234 35 19 {0 0 0} 0 235 31 23 {0 1 0} 0 236 31 5 {0 1 0} 0 237 43 57 {0 0 0} 0 238 60 49 {0 1 0} 0 239 42 33 {0 0 0} 0 240 12 29 {0 -1 0} 0 241 42 52 {0 0 0} 0 242 29 36 {0 1 0} 0 243 3 11 {0 0 0} 0 244 26 33 {0 0 0} 0 245 55 60 {0 0 0} 0 246 33 39 {-1 0 0} 0 247 33 46 {0 0 0} 0 248 2 24 {0 0 0} 0 249 54 35 {0 0 0} 0 250 40 41 {0 0 0} 0 251 40 59 {0 0 0} 0 252 1 18 {0 0 0} 0 253 61 48 {0 0 0} 0 254 24 41 {0 0 0} 0 255 46 31 {-1 0 0} 0 256 52 62 {0 0 0} 0 257 47 53 {0 -1 0} 0 258 28 43 {0 0 0} 0 259 13 24 {0 0 0} 0 260 49 51 {0 0 0} 0 261 8 11 {1 0 0} 0 262 18 2 {0 0 0} 0 263 34 32 {0 0 0} 0 264 30 29 {0 -1 0} 0 265 55 39 {0 0 0} 0 266 25 26 {0 0 0} 0 267 47 58 {0 0 0} 0 268 10 1 {0 0 0} 0 269 5 6 {0 0 0} 0 270 16 39 {0 0 0} 0 271 62 58 {-1 1 0} 0 272 27 11 {1 0 0} 0 273 24 6 {0 0 0} 0 274 60 61 {0 0 0} 0 275 59 61 {0 0 0} 0 276 44 42 {0 0 0} 0 277 44 61 {0 0 0} 0 278 43 17 {0 0 0} 0 279 28 23 {0 0 0} 0 280 26 19 {-1 0 0} 0 281 65 68 {0 0 0} 0 282 0 1 {0 0 0} 0 283 50 49 {0 0 0} 0 284 19 17 {0 0 0} 0 285 47 29 {0 -1 0} 0 286 63 57 {0 0 0} 0 287 45 44 {0 -1 0} 0 288 23 45 {1 0 0} 0 289 32 38 {0 0 0} 0 290 16 9 {0 0 0} 0 291 7 4 {-1 0 0} 0 292 10 0 {0 0 0} 0 293 16 20 {0 0 0} 0 294 16 19 {0 0 0} 0 295 59 41 {0 0 0} 0 296 44 22 {0 0 0} 0 297 29 27 {0 0 0} 0 298 10 12 {0 1 0} 0 299 36 41 {0 0 0} 0 300 35 16 {0 0 0} 0 301 42 48 {0 0 0} 0 302 26 11 {0 0 0} 0 303 63 37 {0 0 0} 0 304 26 30 {0 0 0} 0 305 31 25 {1 0 0} 0 306 40 37 {0 0 0} 0 307 39 37 {0 0 0} 0 308 17 24 {0 0 0} 0 309 24 18 {0 0 0} 0 310 36 20 {0 -1 0} 0 311 7 23 {-1 0 0} 0 312 15 13 {0 0 0} 0 313 62 56 {0 1 0} 0 314 8 5 {0 1 0} 0 315 3 25 {0 0 0} 0 316 29 8 {0 0 0} 0 317 40 17 {0 0 0} 0 318 25 42 {0 0 0} 0 319 3 31 {-1 0 0} 0 320 20 21 {0 1 0} 0 321 58 45 {1 0 0} 0 322 37 44 {0 0 0} 0 323 27 26 {1 0 0} 0 324 22 25 {0 0 0} 0 325 52 53 {-1 0 0} 0 326 20 38 {0 1 0} 0 327 60 37 {0 0 0} 0 328 44 18 {0 0 0} 0 329 66 69 {0 0 0} 0 330 42 26 {0 0 0} 0 331 12 5 {0 0 0} 0 332 39 53 {0 0 0} 0 333 8 31 {0 0 0} 0 334 61 42 {0 0 0} 0 335 57 56 {1 0 0} 0 336 27 31 {0 0 0} 0 337 29 28 {0 1 0} 0 338 18 25 {0 0 0} 0 339 10 20 {0 0 0} 0 340 47 51 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end} initialimage5 {@Title neb0_image09 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Occupancy double 1.0 Site int 1 WyckoffPosition int -1 @end @data 78 {} {0.657581828997 0.660521861444 0.00279483599054} Pt1 1.0 1 1 78 {} {0.407581828997 0.910521861444 0.00279483599054} Pt2 1.0 2 1 78 {} {0.407581828997 0.660521861444 0.00279483599054} Pt3 1.0 3 1 78 {} {0.157581828997 0.910521861444 0.00279483599054} Pt4 1.0 4 1 78 {} {0.907581828997 0.410521861444 0.00279483599054} Pt5 1.0 5 1 78 {} {0.907581828997 0.160521861444 0.00279483599054} Pt6 1.0 6 1 78 {} {0.657581828997 0.410521861444 0.00279483599054} Pt7 1.0 7 1 78 {} {0.157581828997 0.160521861444 0.00279483599054} Pt8 1.0 8 1 78 {} {0.907581828997 0.910521861444 0.00279483599054} Pt9 1.0 9 1 78 {} {0.907581828997 0.660521861444 0.00279483599054} Pt10 1.0 10 1 78 {} {0.657581828997 0.910521861444 0.00279483599054} Pt11 1.0 11 1 78 {} {0.157581828997 0.660521861444 0.00279483599054} Pt12 1.0 12 1 78 {} {0.657581828997 0.160521861444 0.00279483599054} Pt13 1.0 13 1 78 {} {0.407581828997 0.410521861444 0.00279483599054} Pt14 1.0 14 1 78 {} {0.407581828997 0.160521861444 0.00279483599054} Pt15 1.0 15 1 78 {} {0.157581828997 0.410521861444 0.00279483599054} Pt16 1.0 16 1 78 {} {0.740914283543 0.743854315989 0.0806917429315} Pt17 1.0 17 1 78 {} {0.740914283543 0.493854315989 0.0806917429315} Pt18 1.0 18 1 78 {} {0.490914283543 0.743854315989 0.0806917429315} Pt19 1.0 19 1 78 {} {-0.00908571645719 0.493854315989 0.0806917429315} Pt20 1.0 20 1 78 {} {0.490914283543 -0.00614568401093 0.0806917429315} Pt21 1.0 21 1 78 {} {0.240914283543 0.243854315989 0.0806917429315} Pt22 1.0 22 1 78 {} {0.240914283543 -0.00614568401093 0.0806917429315} Pt23 1.0 23 1 78 {} {-0.00908571645719 0.243854315989 0.0806917429315} Pt24 1.0 24 1 78 {} {0.490914283543 0.493854315989 0.0806917429315} Pt25 1.0 25 1 78 {} {0.240914283543 0.743854315989 0.0806917429315} Pt26 1.0 26 1 78 {} {0.240914283543 0.493854315989 0.0806917429315} Pt27 1.0 27 1 78 {} {-0.00908571645719 0.743854315989 0.0806917429315} Pt28 1.0 28 1 78 {} {0.740914283543 0.243854315989 0.0806917429315} Pt29 1.0 29 1 78 {} {0.740914283543 -0.00614568401093 0.0806917429315} Pt30 1.0 30 1 78 {} {0.490914283543 0.243854315989 0.0806917429315} Pt31 1.0 31 1 78 {} {-0.00908571645719 -0.00614568401093 0.0806917429315} Pt32 1.0 32 1 78 {} {0.324946738088 0.326702588716 0.158881514912} Pt33 1.0 33 1 78 {} {0.0749509199064 0.576715134171 0.15902859664} Pt34 1.0 34 1 78 {} {0.0745066471792 0.326468497807 0.158277606995} Pt35 1.0 35 1 78 {} {0.82453455627 0.575949406898 0.158245940067} Pt36 1.0 36 1 78 {} {0.57458455627 0.0765985887163 0.158400163088} Pt37 1.0 37 1 78 {} {0.574421738088 0.826220315989 0.158398359731} Pt38 1.0 38 1 78 {} {0.324305283543 0.0765055887163 0.158337839098} Pt39 1.0 39 1 78 {} {0.824215919906 0.826584134171 0.158354141439} Pt40 1.0 40 1 78 {} {0.574509374452 0.576134134171 0.158364817305} Pt41 1.0 41 1 78 {} {0.574054192634 0.327027861444 0.15856765881} Pt42 1.0 42 1 78 {} {0.323970374452 0.576540952353 0.159233385772} Pt43 1.0 43 1 78 {} {0.824521374452 0.326106679625 0.158420793482} Pt44 1.0 44 1 78 {} {0.324409374452 0.82635822508 0.158357026807} Pt45 1.0 45 1 78 {} {0.0741365562701 0.07643922508 0.158275082304} Pt46 1.0 46 1 78 {} {0.0748052835428 0.825742770535 0.158855185917} Pt47 1.0 47 1 78 {} {0.824472374452 0.0768495887163 0.158217230636} Pt48 1.0 48 1 78 {} {0.410409919906 0.407217679625 0.238486921491} Pt49 1.0 49 1 78 {} {0.408600738088 0.157506043262 0.237635520969} Pt50 1.0 50 1 78 {} {0.157701738088 0.407124588716 0.23755206163} Pt51 1.0 51 1 78 {} {0.658602374452 0.158066497807 0.237731459513} Pt52 1.0 52 1 78 {} {0.156655647179 0.660191861444 0.23881383389} Pt53 1.0 53 1 78 {} {0.906044919906 0.910758952353 0.237351384168} Pt54 1.0 54 1 78 {} {0.905511828997 0.659379952353 0.237237195657} Pt55 1.0 55 1 78 {} {0.657440101725 0.909010043262 0.237727492132} Pt56 1.0 56 1 78 {} {0.158148828997 0.158247861444 0.23762296961} Pt57 1.0 57 1 78 {} {0.907788192634 0.408457679625 0.237654131604} Pt58 1.0 58 1 78 {} {0.908311283543 0.158796497807 0.237862022501} Pt59 1.0 59 1 78 {} {0.659367738088 0.408585588716 0.23807705469} Pt60 1.0 60 1 78 {} {0.408239192634 0.908693043262 0.23774054843} Pt61 1.0 61 1 78 {} {0.410204919906 0.659337043262 0.237931632047} Pt62 1.0 62 1 78 {} {0.158598192634 0.910052497807 0.237592024016} Pt63 1.0 63 1 78 {} {0.658164192634 0.658708134171 0.23784535949} Pt64 1.0 64 1 1 {} {0.627660374452 0.335595043262 0.313313578361} H1 1.0 65 1 1 {} {0.462930101725 0.587811952353 0.31330405672} H2 1.0 66 1 1 {} {0.240856738088 0.545092043262 0.324310660729} H3 1.0 67 1 1 {} {0.151667192634 0.69426522508 0.324122823166} H4 1.0 68 1 8 {} {0.462210374452 0.564321315989 0.345511997758} O1 1.0 69 1 8 {} {0.153433010816 0.615575952353 0.316241868218} O2 1.0 70 1 8 {} {0.627192688828 0.356527674502 0.355231696379} O3 1.0 71 1 8 {} {0.376238779737 0.454602129048 0.347765945937} O4 1.0 72 1 16 {} {0.476902052465 0.449431583593 0.369116528963} S 1.0 73 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} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515694 0 0} {-0.0520749964592 0.104150003222 0} {0 0 0.0344205484967}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 27 8 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 49 32 0 0 50 32 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 52 33 0 0 29 20 0 0 39 36 0 0 22 20 0 0 31 22 0 0 17 6 0 0 21 19 0 0 14 1 0 0 23 22 0 0 21 14 0 0 6 2 0 0 25 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 42 41 0 0 27 19 0 0 44 38 0 0 47 31 0 0 22 18 0 0 13 2 0 0 39 29 0 0 17 16 0 0 32 30 0 0 20 14 0 0 16 10 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 62 46 0 0 21 7 0 0 7 5 0 0 10 9 0 0 29 16 0 0 37 18 0 0 2 1 0 0 69 67 0 0 59 51 0 0 56 45 0 0 43 23 0 0 14 10 0 0 36 32 0 0 51 36 0 0 28 5 0 0 32 21 0 0 58 57 0 0 23 4 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 26 21 0 0 54 50 0 0 8 3 0 0 47 28 0 0 34 33 0 0 9 4 0 0 40 18 0 0 45 43 0 0 62 61 0 0 16 0 0 0 46 42 0 0 28 24 0 0 7 3 0 0 58 56 0 0 9 8 0 0 10 8 0 0 55 53 0 0 27 9 0 0 2 0 0 0 45 22 0 0 15 4 0 0 52 50 0 0 55 37 0 0 36 30 0 0 12 8 0 0 17 4 0 0 35 34 0 0 28 12 0 0 15 9 0 0 55 51 0 0 49 36 0 0 23 21 0 0 6 0 0 0 62 45 0 0 31 28 0 0 13 12 0 0 49 38 0 0 72 71 0 2 63 35 0 0 38 34 0 0 58 53 0 0 52 48 0 0 20 18 0 0 11 2 0 0 39 27 0 0 34 23 0 0 62 60 0 0 7 1 0 0 27 16 0 0 54 53 0 0 37 16 0 0 18 0 0 0 22 7 0 0 59 48 0 0 57 50 0 0 37 35 0 0 58 43 0 0 53 51 0 0 14 7 0 0 30 28 0 0 30 21 0 0 13 11 0 0 43 35 0 0 22 3 0 0 5 3 0 0 30 13 0 0 72 70 0 2 54 33 0 0 56 50 0 0 56 49 0 0 54 52 0 0 37 36 0 0 51 48 0 0 41 32 0 0 53 46 0 0 51 41 0 0 33 32 0 0 54 39 0 0 32 26 0 0 38 21 0 0 26 24 0 0 30 20 0 0 72 68 0 0 45 34 0 0 17 0 0 0 12 6 0 0 21 15 0 0 15 14 0 0 46 45 0 0 46 39 0 0 47 36 0 0 33 27 0 0 3 2 0 0 19 4 0 0 23 19 0 0 22 21 0 0 50 48 0 0 49 48 0 0 18 17 0 0 6 4 0 0 63 55 0 0 50 33 0 0 44 40 0 0 57 54 0 0 63 40 0 0 25 24 0 0 22 1 0 0 61 52 0 0 27 25 0 0 43 34 0 0 55 49 0 0 30 14 0 0 52 46 0 0 19 15 0 0 34 19 0 0 59 58 0 0 57 35 0 0 47 46 0 0 43 41 0 0 3 1 0 0 59 43 0 0 38 37 0 0 41 30 0 0 38 22 0 0 18 16 0 0 45 31 0 0 48 41 0 0 25 11 0 0 5 4 0 0 47 43 0 0 40 24 0 0 23 5 0 0 43 40 0 0 19 9 0 0 29 10 0 0 15 7 0 0 56 38 0 0 35 33 0 0 28 6 0 0 33 19 0 0 58 51 0 0 50 34 0 0 39 35 0 0 40 35 0 0 4 0 0 0 26 13 0 0 26 15 0 0 41 28 0 0 63 61 0 0 47 41 0 0 15 11 0 0 62 53 0 0 28 17 0 0 55 54 0 0 61 40 0 0 42 32 0 0 20 1 0 0 38 36 0 0 42 24 0 0 23 17 0 0 60 44 0 0 30 12 0 0 63 60 0 0 63 59 0 0 44 25 0 0 31 29 0 0 47 39 0 0 14 12 0 0 35 19 0 0 31 23 0 0 31 5 0 0 57 43 0 0 60 49 0 0 42 33 0 0 29 12 0 0 52 42 0 0 36 29 0 0 11 3 0 0 33 26 0 0 60 55 0 0 39 33 0 0 46 33 0 0 24 2 0 0 54 35 0 0 41 40 0 0 59 40 0 0 18 1 0 0 61 48 0 0 41 24 0 0 46 31 0 0 62 52 0 0 53 47 0 0 43 28 0 0 24 13 0 0 51 49 0 0 11 8 0 0 18 2 0 0 34 32 0 0 30 29 0 0 55 39 0 0 26 25 0 0 58 47 0 0 10 1 0 0 6 5 0 0 39 16 0 0 62 58 0 0 27 11 0 0 24 6 0 0 61 60 0 0 61 59 0 0 44 42 0 0 61 44 0 0 43 17 0 0 28 23 0 0 26 19 0 0 68 65 0 0 1 0 0 0 50 49 0 0 19 17 0 0 47 29 0 0 63 57 0 0 45 44 0 0 45 23 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 19 16 0 0 20 16 0 0 59 41 0 0 44 22 0 0 29 27 0 0 12 10 0 0 41 36 0 0 35 16 0 0 48 42 0 0 26 11 0 0 63 37 0 0 30 26 0 0 31 25 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 36 20 0 0 23 7 0 0 15 13 0 0 62 56 0 0 8 5 0 0 25 3 0 0 29 8 0 0 40 17 0 0 42 25 0 0 31 3 0 0 21 20 0 0 58 45 0 0 44 37 0 0 27 26 0 0 25 22 0 0 53 52 0 0 38 20 0 0 60 37 0 0 44 18 0 0 69 66 0 0 42 26 0 0 12 5 0 0 53 39 0 0 31 8 0 0 61 42 0 0 57 56 0 0 31 27 0 0 29 28 0 0 25 18 0 0 20 10 0 0 51 47 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 62 44 {0 0 0} 0 1 46 25 {0 0 0} 0 2 8 27 {0 0 0} 0 3 11 9 {-1 0 0} 0 4 54 63 {0 0 0} 0 5 46 44 {0 0 0} 0 6 45 47 {-1 0 0} 0 7 32 49 {0 0 0} 0 8 32 50 {0 0 0} 0 9 13 6 {0 0 0} 0 10 57 34 {1 0 0} 0 11 55 36 {0 1 0} 0 12 45 38 {0 0 0} 0 13 37 20 {0 0 0} 0 14 52 33 {0 0 0} 0 15 29 20 {0 0 0} 0 16 39 36 {0 1 0} 0 17 22 20 {0 0 0} 0 18 22 31 {-1 0 0} 0 19 17 6 {0 0 0} 0 20 19 21 {1 0 0} 0 21 1 14 {0 1 0} 0 22 22 23 {-1 1 0} 0 23 21 14 {0 0 0} 0 24 6 2 {0 0 0} 0 25 25 2 {0 0 0} 0 26 13 14 {0 0 0} 0 27 60 38 {0 1 0} 0 28 57 59 {0 0 0} 0 29 42 41 {0 0 0} 0 30 19 27 {0 0 0} 0 31 44 38 {0 1 0} 0 32 47 31 {0 -1 0} 0 33 18 22 {0 0 0} 0 34 2 13 {0 0 0} 0 35 39 29 {0 0 0} 0 36 17 16 {0 0 0} 0 37 32 30 {0 0 0} 0 38 20 14 {0 1 0} 0 39 10 16 {0 0 0} 0 40 17 35 {0 0 0} 0 41 46 27 {-1 0 0} 0 42 32 48 {0 0 0} 0 43 24 30 {0 0 0} 0 44 46 62 {0 0 0} 0 45 7 21 {0 0 0} 0 46 7 5 {-1 0 0} 0 47 10 9 {0 0 0} 0 48 16 29 {0 0 0} 0 49 37 18 {0 0 0} 0 50 2 1 {0 0 0} 0 51 67 69 {0 0 0} 0 52 59 51 {0 0 0} 0 53 45 56 {0 0 0} 0 54 23 43 {0 0 0} 0 55 14 10 {0 -1 0} 0 56 36 32 {0 0 0} 0 57 36 51 {0 0 0} 0 58 5 28 {0 0 0} 0 59 21 32 {0 0 0} 0 60 57 58 {0 0 0} 0 61 4 23 {0 0 0} 0 62 0 9 {0 0 0} 0 63 60 56 {0 1 0} 0 64 56 34 {0 0 0} 0 65 42 40 {0 0 0} 0 66 34 21 {0 0 0} 0 67 26 21 {0 0 0} 0 68 50 54 {-1 0 0} 0 69 8 3 {1 0 0} 0 70 47 28 {0 0 0} 0 71 33 34 {0 0 0} 0 72 4 9 {0 0 0} 0 73 18 40 {0 0 0} 0 74 45 43 {-1 0 0} 0 75 62 61 {0 0 0} 0 76 16 0 {0 0 0} 0 77 46 42 {0 0 0} 0 78 24 28 {0 0 0} 0 79 7 3 {0 -1 0} 0 80 58 56 {1 0 0} 0 81 8 9 {0 0 0} 0 82 10 8 {0 0 0} 0 83 53 55 {0 0 0} 0 84 27 9 {0 0 0} 0 85 2 0 {0 0 0} 0 86 45 22 {0 -1 0} 0 87 4 15 {1 0 0} 0 88 52 50 {0 0 0} 0 89 37 55 {0 0 0} 0 90 30 36 {0 0 0} 0 91 8 12 {0 1 0} 0 92 17 4 {0 0 0} 0 93 34 35 {-1 0 0} 0 94 28 12 {0 0 0} 0 95 15 9 {-1 0 0} 0 96 51 55 {0 -1 0} 0 97 36 49 {0 0 0} 0 98 21 23 {-1 0 0} 0 99 6 0 {0 0 0} 0 100 45 62 {0 -1 0} 0 101 31 28 {0 1 0} 0 102 13 12 {0 0 0} 0 103 49 38 {0 0 0} 0 104 72 71 {0 0 0} 0 105 35 63 {0 0 0} 0 106 34 38 {0 0 0} 0 107 58 53 {0 -1 0} 0 108 48 52 {0 0 0} 0 109 18 20 {0 0 0} 0 110 2 11 {0 0 0} 0 111 39 27 {0 0 0} 0 112 23 34 {1 0 0} 0 113 62 60 {0 0 0} 0 114 7 1 {0 -1 0} 0 115 16 27 {0 0 0} 0 116 53 54 {0 0 0} 0 117 37 16 {0 0 0} 0 118 0 18 {0 0 0} 0 119 7 22 {0 -1 0} 0 120 59 48 {0 0 0} 0 121 57 50 {1 0 0} 0 122 37 35 {0 0 0} 0 123 58 43 {0 0 0} 0 124 51 53 {0 -1 0} 0 125 14 7 {0 0 0} 0 126 28 30 {0 0 0} 0 127 21 30 {0 0 0} 0 128 13 11 {0 0 0} 0 129 35 43 {0 0 0} 0 130 22 3 {0 0 0} 0 131 5 3 {1 -1 0} 0 132 13 30 {0 0 0} 0 133 72 70 {0 0 0} 0 134 54 33 {1 0 0} 0 135 50 56 {0 0 0} 0 136 49 56 {0 0 0} 0 137 54 52 {1 0 0} 0 138 36 37 {0 -1 0} 0 139 48 51 {0 0 0} 0 140 41 32 {0 0 0} 0 141 53 46 {1 0 0} 0 142 41 51 {0 0 0} 0 143 33 32 {0 0 0} 0 144 54 39 {0 0 0} 0 145 32 26 {0 0 0} 0 146 38 21 {0 0 0} 0 147 24 26 {0 0 0} 0 148 20 30 {0 1 0} 0 149 68 72 {0 0 0} 0 150 45 34 {0 0 0} 0 151 0 17 {0 0 0} 0 152 6 12 {0 0 0} 0 153 15 21 {0 0 0} 0 154 14 15 {0 0 0} 0 155 46 45 {0 1 0} 0 156 46 39 {-1 0 0} 0 157 36 47 {0 0 0} 0 158 33 27 {-1 0 0} 0 159 3 2 {0 0 0} 0 160 4 19 {0 0 0} 0 161 19 23 {0 0 0} 0 162 22 21 {0 1 0} 0 163 48 50 {0 0 0} 0 164 48 49 {0 0 0} 0 165 18 17 {0 0 0} 0 166 4 6 {0 0 0} 0 167 55 63 {0 0 0} 0 168 33 50 {0 0 0} 0 169 40 44 {0 0 0} 0 170 54 57 {0 0 0} 0 171 40 63 {0 0 0} 0 172 24 25 {0 0 0} 0 173 1 22 {0 0 0} 0 174 61 52 {0 0 0} 0 175 25 27 {-1 0 0} 0 176 43 34 {1 0 0} 0 177 55 49 {0 1 0} 0 178 30 14 {0 0 0} 0 179 52 46 {0 0 0} 0 180 19 15 {1 0 0} 0 181 19 34 {1 0 0} 0 182 58 59 {0 0 0} 0 183 57 35 {0 0 0} 0 184 47 46 {1 -1 0} 0 185 43 41 {0 0 0} 0 186 3 1 {0 0 0} 0 187 43 59 {0 0 0} 0 188 37 38 {0 1 0} 0 189 41 30 {0 0 0} 0 190 22 38 {0 1 0} 0 191 18 16 {0 0 0} 0 192 45 31 {-1 -1 0} 0 193 41 48 {0 0 0} 0 194 25 11 {0 0 0} 0 195 4 5 {0 0 0} 0 196 47 43 {0 0 0} 0 197 40 24 {0 0 0} 0 198 23 5 {0 0 0} 0 199 40 43 {0 0 0} 0 200 19 9 {0 0 0} 0 201 10 29 {0 0 0} 0 202 7 15 {0 0 0} 0 203 38 56 {0 0 0} 0 204 35 33 {1 0 0} 0 205 6 28 {0 0 0} 0 206 19 33 {1 0 0} 0 207 51 58 {0 0 0} 0 208 50 34 {0 0 0} 0 209 35 39 {0 0 0} 0 210 35 40 {0 0 0} 0 211 0 4 {0 0 0} 0 212 13 26 {0 0 0} 0 213 26 15 {0 0 0} 0 214 41 28 {0 0 0} 0 215 63 61 {0 0 0} 0 216 41 47 {0 0 0} 0 217 11 15 {0 0 0} 0 218 53 62 {1 0 0} 0 219 17 28 {0 0 0} 0 220 54 55 {0 0 0} 0 221 40 61 {0 0 0} 0 222 32 42 {0 0 0} 0 223 1 20 {0 0 0} 0 224 38 36 {0 0 0} 0 225 24 42 {0 0 0} 0 226 23 17 {0 0 0} 0 227 60 44 {0 0 0} 0 228 30 12 {0 0 0} 0 229 60 63 {0 0 0} 0 230 59 63 {0 0 0} 0 231 44 25 {0 0 0} 0 232 29 31 {0 0 0} 0 233 39 47 {0 1 0} 0 234 14 12 {0 0 0} 0 235 35 19 {0 0 0} 0 236 31 23 {0 1 0} 0 237 31 5 {0 1 0} 0 238 43 57 {0 0 0} 0 239 60 49 {0 1 0} 0 240 42 33 {0 0 0} 0 241 12 29 {0 -1 0} 0 242 42 52 {0 0 0} 0 243 29 36 {0 1 0} 0 244 3 11 {0 0 0} 0 245 26 33 {0 0 0} 0 246 55 60 {0 0 0} 0 247 33 39 {-1 0 0} 0 248 33 46 {0 0 0} 0 249 2 24 {0 0 0} 0 250 54 35 {0 0 0} 0 251 40 41 {0 0 0} 0 252 40 59 {0 0 0} 0 253 1 18 {0 0 0} 0 254 61 48 {0 0 0} 0 255 24 41 {0 0 0} 0 256 46 31 {-1 0 0} 0 257 52 62 {0 0 0} 0 258 47 53 {0 -1 0} 0 259 28 43 {0 0 0} 0 260 13 24 {0 0 0} 0 261 49 51 {0 0 0} 0 262 8 11 {1 0 0} 0 263 18 2 {0 0 0} 0 264 34 32 {0 0 0} 0 265 30 29 {0 -1 0} 0 266 55 39 {0 0 0} 0 267 25 26 {0 0 0} 0 268 47 58 {0 0 0} 0 269 10 1 {0 0 0} 0 270 5 6 {0 0 0} 0 271 16 39 {0 0 0} 0 272 62 58 {-1 1 0} 0 273 27 11 {1 0 0} 0 274 24 6 {0 0 0} 0 275 60 61 {0 0 0} 0 276 59 61 {0 0 0} 0 277 44 42 {0 0 0} 0 278 44 61 {0 0 0} 0 279 43 17 {0 0 0} 0 280 28 23 {0 0 0} 0 281 26 19 {-1 0 0} 0 282 65 68 {0 0 0} 0 283 0 1 {0 0 0} 0 284 50 49 {0 0 0} 0 285 19 17 {0 0 0} 0 286 47 29 {0 -1 0} 0 287 63 57 {0 0 0} 0 288 45 44 {0 -1 0} 0 289 23 45 {1 0 0} 0 290 32 38 {0 0 0} 0 291 16 9 {0 0 0} 0 292 7 4 {-1 0 0} 0 293 10 0 {0 0 0} 0 294 16 19 {0 0 0} 0 295 16 20 {0 0 0} 0 296 59 41 {0 0 0} 0 297 44 22 {0 0 0} 0 298 29 27 {0 0 0} 0 299 10 12 {0 1 0} 0 300 36 41 {0 0 0} 0 301 35 16 {0 0 0} 0 302 42 48 {0 0 0} 0 303 26 11 {0 0 0} 0 304 63 37 {0 0 0} 0 305 26 30 {0 0 0} 0 306 31 25 {1 0 0} 0 307 40 37 {0 0 0} 0 308 39 37 {0 0 0} 0 309 17 24 {0 0 0} 0 310 24 18 {0 0 0} 0 311 36 20 {0 -1 0} 0 312 7 23 {-1 0 0} 0 313 15 13 {0 0 0} 0 314 62 56 {0 1 0} 0 315 8 5 {0 1 0} 0 316 3 25 {0 0 0} 0 317 29 8 {0 0 0} 0 318 40 17 {0 0 0} 0 319 25 42 {0 0 0} 0 320 3 31 {-1 0 0} 0 321 20 21 {0 1 0} 0 322 58 45 {1 0 0} 0 323 37 44 {0 0 0} 0 324 27 26 {1 0 0} 0 325 22 25 {0 0 0} 0 326 52 53 {-1 0 0} 0 327 20 38 {0 1 0} 0 328 60 37 {0 0 0} 0 329 44 18 {0 0 0} 0 330 66 69 {0 0 0} 0 331 42 26 {0 0 0} 0 332 12 5 {0 0 0} 0 333 39 53 {0 0 0} 0 334 8 31 {0 0 0} 0 335 61 42 {0 0 0} 0 336 57 56 {1 0 0} 0 337 27 31 {0 0 0} 0 338 29 28 {0 1 0} 0 339 18 25 {0 0 0} 0 340 10 20 {0 0 0} 0 341 47 51 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end} initialimage2 {@Title neb0_image04 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Occupancy double 1.0 Site int 1 WyckoffPosition int -1 @end @data 78 {} {0.662630812888 0.663937493975 0.00124214932913} Pt1 1.0 1 1 78 {} {0.412630812888 0.913937493975 0.00124214932913} Pt2 1.0 2 1 78 {} {0.412630812888 0.663937493975 0.00124214932913} Pt3 1.0 3 1 78 {} {0.162630812888 0.913937493975 0.00124214932913} Pt4 1.0 4 1 78 {} {0.912630812888 0.413937493975 0.00124214932913} Pt5 1.0 5 1 78 {} {0.912630812888 0.163937493975 0.00124214932913} Pt6 1.0 6 1 78 {} {0.662630812888 0.413937493975 0.00124214932913} Pt7 1.0 7 1 78 {} {0.162630812888 0.163937493975 0.00124214932913} Pt8 1.0 8 1 78 {} {0.912630812888 0.913937493975 0.00124214932913} Pt9 1.0 9 1 78 {} {0.912630812888 0.663937493975 0.00124214932913} Pt10 1.0 10 1 78 {} {0.662630812888 0.913937493975 0.00124214932913} Pt11 1.0 11 1 78 {} {0.162630812888 0.663937493975 0.00124214932913} Pt12 1.0 12 1 78 {} {0.662630812888 0.163937493975 0.00124214932913} Pt13 1.0 13 1 78 {} {0.412630812888 0.413937493975 0.00124214932913} Pt14 1.0 14 1 78 {} {0.412630812888 0.163937493975 0.00124214932913} Pt15 1.0 15 1 78 {} {0.162630812888 0.413937493975 0.00124214932913} Pt16 1.0 16 1 78 {} {0.745961903797 0.747268584884 0.0791383336587} Pt17 1.0 17 1 78 {} {0.745961903797 0.497268584884 0.0791383336587} Pt18 1.0 18 1 78 {} {0.495961903797 0.747268584884 0.0791383336587} Pt19 1.0 19 1 78 {} {-0.0040380962032 0.497268584884 0.0791383336587} Pt20 1.0 20 1 78 {} {0.495961903797 -0.00273141511597 0.0791383336587} Pt21 1.0 21 1 78 {} {0.245961903797 0.247268584884 0.0791383336587} Pt22 1.0 22 1 78 {} {0.245961903797 -0.00273141511597 0.0791383336587} Pt23 1.0 23 1 78 {} {-0.0040380962032 0.247268584884 0.0791383336587} Pt24 1.0 24 1 78 {} {0.495961903797 0.497268584884 0.0791383336587} Pt25 1.0 25 1 78 {} {0.245961903797 0.747268584884 0.0791383336587} Pt26 1.0 26 1 78 {} {0.245961903797 0.497268584884 0.0791383336587} Pt27 1.0 27 1 78 {} {-0.0040380962032 0.747268584884 0.0791383336587} Pt28 1.0 28 1 78 {} {0.745961903797 0.247268584884 0.0791383336587} Pt29 1.0 29 1 78 {} {0.745961903797 -0.00273141511597 0.0791383336587} Pt30 1.0 30 1 78 {} {0.495961903797 0.247268584884 0.0791383336587} Pt31 1.0 31 1 78 {} {-0.0040380962032 -0.00273141511597 0.0791383336587} Pt32 1.0 32 1 78 {} {0.329192994706 0.330240039429 0.157345416584} Pt33 1.0 33 1 78 {} {0.0800726310695 0.57967894852 0.157520991336} Pt34 1.0 34 1 78 {} {0.0800251765241 0.330358221248 0.157350321702} Pt35 1.0 35 1 78 {} {0.829565358342 0.579816403066 0.15682489587} Pt36 1.0 36 1 78 {} {0.579865358342 0.0801160394295 0.156765601524} Pt37 1.0 37 1 78 {} {0.579742994706 0.829864584884 0.156848555904} Pt38 1.0 38 1 78 {} {0.329657903797 0.0797580394295 0.156817249642} Pt39 1.0 39 1 78 {} {0.82966263107 0.83009294852 0.156727514643} Pt40 1.0 40 1 78 {} {0.579709721979 0.57969294852 0.156899771217} Pt41 1.0 41 1 78 {} {0.579874085615 0.329873493975 0.156721022565} Pt42 1.0 42 1 78 {} {0.329425721979 0.580279312157 0.157144739125} Pt43 1.0 43 1 78 {} {0.829881721979 0.329691857611 0.156770362385} Pt44 1.0 44 1 78 {} {0.329559721979 0.829914766702 0.156856634939} Pt45 1.0 45 1 78 {} {0.0793273583423 0.0801007667022 0.156696785453} Pt46 1.0 46 1 78 {} {0.0795079037968 0.829885675793 0.156906119039} Pt47 1.0 47 1 78 {} {0.829687721979 0.0801220394295 0.156887075587} Pt48 1.0 48 1 78 {} {0.41572663107 0.411607857611 0.235657094189} Pt49 1.0 49 1 78 {} {0.414766994706 0.160547130339 0.235904658899} Pt50 1.0 50 1 78 {} {0.163322994706 0.411322039429 0.237264966466} Pt51 1.0 51 1 78 {} {0.663917721979 0.161946221248 0.23633962839} Pt52 1.0 52 1 78 {} {0.162769176524 0.664257493975 0.236388679696} Pt53 1.0 53 1 78 {} {0.91243663107 0.913437312157 0.236042868104} Pt54 1.0 54 1 78 {} {0.911210812888 0.663663312157 0.235855463337} Pt55 1.0 55 1 78 {} {0.663262267433 0.912471130339 0.236157128753} Pt56 1.0 56 1 78 {} {0.163582812888 0.160943493975 0.235951978962} Pt57 1.0 57 1 78 {} {0.912078085615 0.412447857611 0.236045176406} Pt58 1.0 58 1 78 {} {0.913443903797 0.162426221248 0.236261002067} Pt59 1.0 59 1 78 {} {0.664168994706 0.412338039429 0.236400653967} Pt60 1.0 60 1 78 {} {0.413684085615 0.912019130339 0.236184972572} Pt61 1.0 61 1 78 {} {0.41449663107 0.662833130339 0.236494717018} Pt62 1.0 62 1 78 {} {0.163638085615 0.912962221248 0.236083696091} Pt63 1.0 63 1 78 {} {0.663184085615 0.66253694852 0.236280045507} Pt64 1.0 64 1 1 {} {0.542665721979 0.345281130339 0.322975597655} H1 1.0 65 1 1 {} {0.425902267433 0.544055312157 0.316253263208} H2 1.0 66 1 1 {} {0.247202994706 0.481863130339 0.323741519256} H3 1.0 67 1 1 {} {0.115202085615 0.592556766702 0.322282676306} H4 1.0 68 1 8 {} {0.422915721979 0.495670584884 0.341936661294} O1 1.0 69 1 8 {} {0.162142449251 0.508089312157 0.314865544679} O2 1.0 70 1 8 {} {0.573793822295 0.416410339681 0.382247876811} O3 1.0 71 1 8 {} {0.325997640477 0.53059343059 0.393613492394} O4 1.0 72 1 16 {} {0.432409095023 0.465256521499 0.391381226475} S 1.0 73 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} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441735 0 0} {-0.0520749960055 0.104149996591 0} {0 0 0.0344205506508}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 27 8 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 50 32 0 0 49 32 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 52 33 0 0 29 20 0 0 39 36 0 0 31 22 0 0 22 20 0 0 17 6 0 0 21 19 0 0 14 1 0 0 23 22 0 0 21 14 0 0 6 2 0 0 25 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 42 41 0 0 27 19 0 0 44 38 0 0 47 31 0 0 22 18 0 0 13 2 0 0 39 29 0 0 17 16 0 0 32 30 0 0 20 14 0 0 16 10 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 62 46 0 0 21 7 0 0 7 5 0 0 10 9 0 0 29 16 0 0 37 18 0 0 2 1 0 0 69 67 0 0 59 51 0 0 56 45 0 0 43 23 0 0 14 10 0 0 36 32 0 0 51 36 0 0 28 5 0 0 32 21 0 0 58 57 0 0 23 4 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 26 21 0 0 54 50 0 0 8 3 0 0 47 28 0 0 34 33 0 0 9 4 0 0 40 18 0 0 45 43 0 0 62 61 0 0 16 0 0 0 46 42 0 0 28 24 0 0 7 3 0 0 58 56 0 0 9 8 0 0 10 8 0 0 55 53 0 0 27 9 0 0 2 0 0 0 45 22 0 0 15 4 0 0 52 50 0 0 55 37 0 0 36 30 0 0 12 8 0 0 17 4 0 0 35 34 0 0 28 12 0 0 15 9 0 0 55 51 0 0 49 36 0 0 23 21 0 0 6 0 0 0 62 45 0 0 31 28 0 0 13 12 0 0 49 38 0 0 72 71 0 2 63 35 0 0 38 34 0 0 58 53 0 0 52 48 0 0 20 18 0 0 11 2 0 0 39 27 0 0 34 23 0 0 62 60 0 0 7 1 0 0 27 16 0 0 54 53 0 0 37 16 0 0 18 0 0 0 22 7 0 0 59 48 0 0 57 50 0 0 37 35 0 0 58 43 0 0 53 51 0 0 14 7 0 0 30 28 0 0 30 21 0 0 13 11 0 0 43 35 0 0 22 3 0 0 5 3 0 0 30 13 0 0 72 70 0 2 54 33 0 0 56 50 0 0 56 49 0 0 54 52 0 0 37 36 0 0 51 48 0 0 41 32 0 0 53 46 0 0 51 41 0 0 33 32 0 0 54 39 0 0 32 26 0 0 38 21 0 0 26 24 0 0 30 20 0 0 72 68 0 0 45 34 0 0 17 0 0 0 12 6 0 0 21 15 0 0 15 14 0 0 46 45 0 0 46 39 0 0 47 36 0 0 33 27 0 0 3 2 0 0 19 4 0 0 23 19 0 0 22 21 0 0 50 48 0 0 49 48 0 0 18 17 0 0 6 4 0 0 63 55 0 0 50 33 0 0 44 40 0 0 57 54 0 0 63 40 0 0 25 24 0 0 22 1 0 0 61 52 0 0 27 25 0 0 43 34 0 0 55 49 0 0 30 14 0 0 52 46 0 0 19 15 0 0 34 19 0 0 59 58 0 0 57 35 0 0 47 46 0 0 43 41 0 0 3 1 0 0 59 43 0 0 38 37 0 0 41 30 0 0 38 22 0 0 18 16 0 0 45 31 0 0 48 41 0 0 25 11 0 0 5 4 0 0 47 43 0 0 40 24 0 0 23 5 0 0 43 40 0 0 19 9 0 0 29 10 0 0 15 7 0 0 56 38 0 0 35 33 0 0 28 6 0 0 33 19 0 0 58 51 0 0 50 34 0 0 39 35 0 0 40 35 0 0 4 0 0 0 26 13 0 0 26 15 0 0 41 28 0 0 63 61 0 0 47 41 0 0 15 11 0 0 62 53 0 0 28 17 0 0 55 54 0 0 61 40 0 0 42 32 0 0 20 1 0 0 38 36 0 0 42 24 0 0 23 17 0 0 60 44 0 0 30 12 0 0 63 60 0 0 63 59 0 0 44 25 0 0 31 29 0 0 47 39 0 0 14 12 0 0 35 19 0 0 31 23 0 0 31 5 0 0 57 43 0 0 60 49 0 0 42 33 0 0 29 12 0 0 52 42 0 0 36 29 0 0 11 3 0 0 33 26 0 0 60 55 0 0 39 33 0 0 46 33 0 0 24 2 0 0 54 35 0 0 41 40 0 0 59 40 0 0 18 1 0 0 61 48 0 0 41 24 0 0 46 31 0 0 62 52 0 0 53 47 0 0 43 28 0 0 24 13 0 0 51 49 0 0 11 8 0 0 18 2 0 0 34 32 0 0 30 29 0 0 55 39 0 0 26 25 0 0 58 47 0 0 10 1 0 0 6 5 0 0 39 16 0 0 62 58 0 0 27 11 0 0 24 6 0 0 61 60 0 0 61 59 0 0 44 42 0 0 61 44 0 0 43 17 0 0 28 23 0 0 26 19 0 0 68 65 0 0 1 0 0 0 50 49 0 0 19 17 0 0 47 29 0 0 63 57 0 0 45 44 0 0 45 23 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 20 16 0 0 19 16 0 0 59 41 0 0 44 22 0 0 29 27 0 0 12 10 0 0 41 36 0 0 35 16 0 0 48 42 0 0 26 11 0 0 63 37 0 0 30 26 0 0 31 25 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 36 20 0 0 23 7 0 0 15 13 0 0 62 56 0 0 8 5 0 0 25 3 0 0 29 8 0 0 40 17 0 0 42 25 0 0 31 3 0 0 21 20 0 0 58 45 0 0 44 37 0 0 27 26 0 0 25 22 0 0 53 52 0 0 38 20 0 0 60 37 0 0 44 18 0 0 69 66 0 0 42 26 0 0 12 5 0 0 53 39 0 0 31 8 0 0 61 42 0 0 57 56 0 0 31 27 0 0 29 28 0 0 25 18 0 0 20 10 0 0 51 47 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 62 44 {0 0 0} 0 1 46 25 {0 0 0} 0 2 8 27 {0 0 0} 0 3 11 9 {-1 0 0} 0 4 54 63 {0 0 0} 0 5 46 44 {0 0 0} 0 6 45 47 {-1 0 0} 0 7 32 50 {0 0 0} 0 8 32 49 {0 0 0} 0 9 13 6 {0 0 0} 0 10 57 34 {1 0 0} 0 11 55 36 {0 1 0} 0 12 45 38 {0 0 0} 0 13 37 20 {0 0 0} 0 14 52 33 {0 0 0} 0 15 29 20 {0 0 0} 0 16 39 36 {0 1 0} 0 17 22 31 {-1 0 0} 0 18 22 20 {0 0 0} 0 19 17 6 {0 0 0} 0 20 19 21 {1 0 0} 0 21 1 14 {0 1 0} 0 22 22 23 {-1 1 0} 0 23 21 14 {0 0 0} 0 24 6 2 {0 0 0} 0 25 25 2 {0 0 0} 0 26 13 14 {0 0 0} 0 27 60 38 {0 1 0} 0 28 57 59 {0 0 0} 0 29 42 41 {0 0 0} 0 30 19 27 {0 0 0} 0 31 44 38 {0 1 0} 0 32 47 31 {0 -1 0} 0 33 18 22 {0 0 0} 0 34 2 13 {0 0 0} 0 35 39 29 {0 0 0} 0 36 17 16 {0 0 0} 0 37 32 30 {0 0 0} 0 38 20 14 {0 1 0} 0 39 10 16 {0 0 0} 0 40 17 35 {0 0 0} 0 41 46 27 {-1 0 0} 0 42 32 48 {0 0 0} 0 43 24 30 {0 0 0} 0 44 46 62 {0 0 0} 0 45 7 21 {0 0 0} 0 46 7 5 {-1 0 0} 0 47 10 9 {0 0 0} 0 48 16 29 {0 0 0} 0 49 37 18 {0 0 0} 0 50 2 1 {0 0 0} 0 51 67 69 {0 0 0} 0 52 59 51 {0 0 0} 0 53 45 56 {0 0 0} 0 54 23 43 {0 0 0} 0 55 14 10 {0 -1 0} 0 56 36 32 {0 0 0} 0 57 36 51 {0 0 0} 0 58 5 28 {0 0 0} 0 59 21 32 {0 0 0} 0 60 57 58 {0 0 0} 0 61 4 23 {0 0 0} 0 62 0 9 {0 0 0} 0 63 60 56 {0 1 0} 0 64 56 34 {0 0 0} 0 65 42 40 {0 0 0} 0 66 34 21 {0 0 0} 0 67 26 21 {0 0 0} 0 68 50 54 {-1 0 0} 0 69 8 3 {1 0 0} 0 70 47 28 {0 0 0} 0 71 33 34 {0 0 0} 0 72 4 9 {0 0 0} 0 73 18 40 {0 0 0} 0 74 45 43 {-1 0 0} 0 75 62 61 {0 0 0} 0 76 16 0 {0 0 0} 0 77 46 42 {0 0 0} 0 78 24 28 {0 0 0} 0 79 7 3 {0 -1 0} 0 80 58 56 {1 0 0} 0 81 8 9 {0 0 0} 0 82 10 8 {0 0 0} 0 83 53 55 {0 0 0} 0 84 27 9 {0 0 0} 0 85 2 0 {0 0 0} 0 86 45 22 {0 -1 0} 0 87 4 15 {1 0 0} 0 88 52 50 {0 0 0} 0 89 37 55 {0 0 0} 0 90 30 36 {0 0 0} 0 91 8 12 {0 1 0} 0 92 17 4 {0 0 0} 0 93 34 35 {-1 0 0} 0 94 28 12 {0 0 0} 0 95 15 9 {-1 0 0} 0 96 51 55 {0 -1 0} 0 97 36 49 {0 0 0} 0 98 21 23 {-1 0 0} 0 99 6 0 {0 0 0} 0 100 45 62 {0 -1 0} 0 101 31 28 {0 1 0} 0 102 13 12 {0 0 0} 0 103 49 38 {0 0 0} 0 104 72 71 {0 0 0} 0 105 35 63 {0 0 0} 0 106 34 38 {0 0 0} 0 107 58 53 {0 -1 0} 0 108 48 52 {0 0 0} 0 109 18 20 {0 0 0} 0 110 2 11 {0 0 0} 0 111 39 27 {0 0 0} 0 112 23 34 {1 0 0} 0 113 62 60 {0 0 0} 0 114 7 1 {0 -1 0} 0 115 16 27 {0 0 0} 0 116 53 54 {0 0 0} 0 117 37 16 {0 0 0} 0 118 0 18 {0 0 0} 0 119 7 22 {0 -1 0} 0 120 59 48 {0 0 0} 0 121 57 50 {1 0 0} 0 122 37 35 {0 0 0} 0 123 58 43 {0 0 0} 0 124 51 53 {0 -1 0} 0 125 14 7 {0 0 0} 0 126 28 30 {0 0 0} 0 127 21 30 {0 0 0} 0 128 13 11 {0 0 0} 0 129 35 43 {0 0 0} 0 130 22 3 {0 0 0} 0 131 5 3 {1 -1 0} 0 132 13 30 {0 0 0} 0 133 72 70 {0 0 0} 0 134 54 33 {1 0 0} 0 135 50 56 {0 0 0} 0 136 49 56 {0 0 0} 0 137 54 52 {1 0 0} 0 138 36 37 {0 -1 0} 0 139 48 51 {0 0 0} 0 140 41 32 {0 0 0} 0 141 53 46 {1 0 0} 0 142 41 51 {0 0 0} 0 143 33 32 {0 0 0} 0 144 54 39 {0 0 0} 0 145 32 26 {0 0 0} 0 146 38 21 {0 0 0} 0 147 24 26 {0 0 0} 0 148 20 30 {0 1 0} 0 149 68 72 {0 0 0} 0 150 45 34 {0 0 0} 0 151 0 17 {0 0 0} 0 152 6 12 {0 0 0} 0 153 15 21 {0 0 0} 0 154 14 15 {0 0 0} 0 155 46 45 {0 1 0} 0 156 46 39 {-1 0 0} 0 157 36 47 {0 0 0} 0 158 33 27 {-1 0 0} 0 159 3 2 {0 0 0} 0 160 4 19 {0 0 0} 0 161 19 23 {0 0 0} 0 162 22 21 {0 1 0} 0 163 48 50 {0 0 0} 0 164 48 49 {0 0 0} 0 165 18 17 {0 0 0} 0 166 4 6 {0 0 0} 0 167 55 63 {0 0 0} 0 168 33 50 {0 0 0} 0 169 40 44 {0 0 0} 0 170 54 57 {0 0 0} 0 171 40 63 {0 0 0} 0 172 24 25 {0 0 0} 0 173 1 22 {0 0 0} 0 174 61 52 {0 0 0} 0 175 25 27 {-1 0 0} 0 176 43 34 {1 0 0} 0 177 55 49 {0 1 0} 0 178 30 14 {0 0 0} 0 179 52 46 {0 0 0} 0 180 19 15 {1 0 0} 0 181 19 34 {1 0 0} 0 182 58 59 {0 0 0} 0 183 57 35 {0 0 0} 0 184 47 46 {1 -1 0} 0 185 43 41 {0 0 0} 0 186 3 1 {0 0 0} 0 187 43 59 {0 0 0} 0 188 37 38 {0 1 0} 0 189 41 30 {0 0 0} 0 190 22 38 {0 1 0} 0 191 18 16 {0 0 0} 0 192 45 31 {-1 -1 0} 0 193 41 48 {0 0 0} 0 194 25 11 {0 0 0} 0 195 4 5 {0 0 0} 0 196 47 43 {0 0 0} 0 197 40 24 {0 0 0} 0 198 23 5 {0 0 0} 0 199 40 43 {0 0 0} 0 200 19 9 {0 0 0} 0 201 10 29 {0 0 0} 0 202 7 15 {0 0 0} 0 203 38 56 {0 0 0} 0 204 35 33 {1 0 0} 0 205 6 28 {0 0 0} 0 206 19 33 {1 0 0} 0 207 51 58 {0 0 0} 0 208 50 34 {0 0 0} 0 209 35 39 {0 0 0} 0 210 35 40 {0 0 0} 0 211 0 4 {0 0 0} 0 212 13 26 {0 0 0} 0 213 26 15 {0 0 0} 0 214 41 28 {0 0 0} 0 215 63 61 {0 0 0} 0 216 41 47 {0 0 0} 0 217 11 15 {0 0 0} 0 218 53 62 {1 0 0} 0 219 17 28 {0 0 0} 0 220 54 55 {0 0 0} 0 221 40 61 {0 0 0} 0 222 32 42 {0 0 0} 0 223 1 20 {0 0 0} 0 224 38 36 {0 0 0} 0 225 24 42 {0 0 0} 0 226 23 17 {0 0 0} 0 227 60 44 {0 0 0} 0 228 30 12 {0 0 0} 0 229 60 63 {0 0 0} 0 230 59 63 {0 0 0} 0 231 44 25 {0 0 0} 0 232 29 31 {0 0 0} 0 233 39 47 {0 1 0} 0 234 14 12 {0 0 0} 0 235 35 19 {0 0 0} 0 236 31 23 {0 1 0} 0 237 31 5 {0 1 0} 0 238 43 57 {0 0 0} 0 239 60 49 {0 1 0} 0 240 42 33 {0 0 0} 0 241 12 29 {0 -1 0} 0 242 42 52 {0 0 0} 0 243 29 36 {0 1 0} 0 244 3 11 {0 0 0} 0 245 26 33 {0 0 0} 0 246 55 60 {0 0 0} 0 247 33 39 {-1 0 0} 0 248 33 46 {0 0 0} 0 249 2 24 {0 0 0} 0 250 54 35 {0 0 0} 0 251 40 41 {0 0 0} 0 252 40 59 {0 0 0} 0 253 1 18 {0 0 0} 0 254 61 48 {0 0 0} 0 255 24 41 {0 0 0} 0 256 46 31 {-1 0 0} 0 257 52 62 {0 0 0} 0 258 47 53 {0 -1 0} 0 259 28 43 {0 0 0} 0 260 13 24 {0 0 0} 0 261 49 51 {0 0 0} 0 262 8 11 {1 0 0} 0 263 18 2 {0 0 0} 0 264 34 32 {0 0 0} 0 265 30 29 {0 -1 0} 0 266 55 39 {0 0 0} 0 267 25 26 {0 0 0} 0 268 47 58 {0 0 0} 0 269 10 1 {0 0 0} 0 270 5 6 {0 0 0} 0 271 16 39 {0 0 0} 0 272 62 58 {-1 1 0} 0 273 27 11 {1 0 0} 0 274 24 6 {0 0 0} 0 275 60 61 {0 0 0} 0 276 59 61 {0 0 0} 0 277 44 42 {0 0 0} 0 278 44 61 {0 0 0} 0 279 43 17 {0 0 0} 0 280 28 23 {0 0 0} 0 281 26 19 {-1 0 0} 0 282 65 68 {0 0 0} 0 283 0 1 {0 0 0} 0 284 50 49 {0 0 0} 0 285 19 17 {0 0 0} 0 286 47 29 {0 -1 0} 0 287 63 57 {0 0 0} 0 288 45 44 {0 -1 0} 0 289 23 45 {1 0 0} 0 290 32 38 {0 0 0} 0 291 16 9 {0 0 0} 0 292 7 4 {-1 0 0} 0 293 10 0 {0 0 0} 0 294 16 20 {0 0 0} 0 295 16 19 {0 0 0} 0 296 59 41 {0 0 0} 0 297 44 22 {0 0 0} 0 298 29 27 {0 0 0} 0 299 10 12 {0 1 0} 0 300 36 41 {0 0 0} 0 301 35 16 {0 0 0} 0 302 42 48 {0 0 0} 0 303 26 11 {0 0 0} 0 304 63 37 {0 0 0} 0 305 26 30 {0 0 0} 0 306 31 25 {1 0 0} 0 307 40 37 {0 0 0} 0 308 39 37 {0 0 0} 0 309 17 24 {0 0 0} 0 310 24 18 {0 0 0} 0 311 36 20 {0 -1 0} 0 312 7 23 {-1 0 0} 0 313 15 13 {0 0 0} 0 314 62 56 {0 1 0} 0 315 8 5 {0 1 0} 0 316 3 25 {0 0 0} 0 317 29 8 {0 0 0} 0 318 40 17 {0 0 0} 0 319 25 42 {0 0 0} 0 320 3 31 {-1 0 0} 0 321 20 21 {0 1 0} 0 322 58 45 {1 0 0} 0 323 37 44 {0 0 0} 0 324 27 26 {1 0 0} 0 325 22 25 {0 0 0} 0 326 52 53 {-1 0 0} 0 327 20 38 {0 1 0} 0 328 60 37 {0 0 0} 0 329 44 18 {0 0 0} 0 330 66 69 {0 0 0} 0 331 42 26 {0 0 0} 0 332 12 5 {0 0 0} 0 333 39 53 {0 0 0} 0 334 8 31 {0 0 0} 0 335 61 42 {0 0 0} 0 336 57 56 {1 0 0} 0 337 27 31 {0 0 0} 0 338 29 28 {0 1 0} 0 339 18 25 {0 0 0} 0 340 10 20 {0 0 0} 0 341 47 51 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end}} interpolation_range {full range} lower_finalarea_image 0.8 mapReactionPath 1 max_stepnumber 200 max_stepnumber_dimer 100 maximum_number_rotations 1 maximum_rotation_force 1.0 menu .transitionstatesearch minimum_rotation 0.01 minimum_rotation_force 0.01 number_of_images 5 number_of_images_transitionstatesearch 5 number_of_random_directions 1 number_of_refinements 2 optimize_transitionstate 1 quickmin_damping 0.4 quickmin_damping_dimer 0.4 refineTS 1 refineTS_RMMDIIS 1 refineTSmethod {Elastic Band Methods} refine_transitionstate {all identified saddle points} relaxalgo RMM-DIIS search_transitionstate {for the highest saddle point only} shift_dimer 0 spring_constant 5 starting_image 0.0 step_size 0.01 step_size_max 0.1 summary {Pt64SO4H4 (P1) ~ neb0_image00 (TSS)} tangent_estimation improved task {Map out the minimum energy path by elastic band methods} theOtherGUI 1 transitionstate_search_method {Elastic Band Methods} translation_criterion 0.5 upper_initialarea_image 0.2 use_wavecars 0} data.vaspoptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {3 3 1} ActualKSpacings {0.218 0.218 0.216} BandStructure/_description_ {} BandStructure/_name_ {} BandStructure/_protocol_id_ 0 BandStructure/_protocol_pid_ 0 BandStructure/_protocol_type_ BandStructure BandStructure/_version_ 2.1 BandStructure/explicitpath 0 BandStructure/labels {} BandStructure/maxpoints 40 BandStructure/module VASP BandStructure/npertask 40 BandStructure/npoints {} BandStructure/symmetrypoints {} BandStructure/vertices {} DDH-DSH_decay 1.26 DDH-DSH_longrange 0.1 DimerVASP 0 Efield_direction x-axis ElPhonmode 0 FFTcharges 0 GWRcalc {quasiparticle shifts} GWRmode 0 GW_ismear Gaussian GW_metals 0 GW_mporder 1 GW_sigma 0.2 GW_sigmaGauss 0.05 GWalgorithm {eigenvalues for G (GW0)} GWcalc {quasiparticle shifts} GWmode 0 Gshift 1 HF_Gshift 1 HF_amix 0.2 HF_bstr_kmesh {as for non-local exchange} HF_kInputmode {set spacing between k-points} HF_kPointMode 0 HF_kSpacing 0.5 HF_nk1_base 2 HF_nk2_base 2 HF_nk3_base 1 HF_nkodd 0 HF_nkx 4 HF_nky 4 HF_nkz 4 HF_timestep 0.4 HF_timestep_initial 0.4 MLFF_Task_MD {Create forcefield by on-the-fly learning} MP2mode 0 NEBinVASP 0 TDHFmode 0 TimeEv_nbands_occ {} TimeEv_nbands_unocc {} TimeEvmode 0 TimeStep_definition {via complex shift} _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ VASP _version_ 2.4 acfdt-rpa_metals 0 addgrid 1 algo {Fast (Davidson and RMM-DIIS)} algoHF {Damped molecular dynamics} amix 0.2 apaco {} applyMLFF_ElPhon 0 applyMLFF_MT 0 applyMLFF_OPT 0 applyMLFF_SP 0 apply_localization immediately apply_solvation 0 backgroundCharge 0 bandstructure 0 cshift 0.1 cshiftGW {} cshiftTimeEv {} default_encut 400.000 delayeach 0 description {} displacement 0.015 displacement_number 1 dos 0 dos_Gshift 1 dos_ismear {Tetrahedron method} dos_kInputmode {set mesh parameters explicitly} dos_kSpacing 0.25 dos_mporder 1 dos_nkodd 0 dos_nkx 3 dos_nkxmult 2 dos_nky 3 dos_nkymult 2 dos_nkz 1 dos_nkzmult 2 dos_projection {automatic choice} dos_sigma 0.2 dos_sigmaGauss 0.05 ediff 1.0e-05 ediffg -0.02 efield 0 efield_dir none elastic 0 elements_sites elements elphon_calculation {Single configuration (Zacharias-Giustino)} elphon_nstruct 100 elphon_temperature 0.0 emax {} emin {} enaug {} encut {} encutGW {} encut_nmr {} engine standard explicitKPoints 0 extrainput {GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE.} file_return Normal fixcharg 0 functional {Density functional} gwr_nomega 16 gwr_sigma 0.1 gwr_tempmode {T = 0K (systems with band gap)} hybrid_functional HSE06 ibrion -1 icharg {Atomic charge densities} images 3 increase_encut 0 indepParticleApprox_TimeEv 0 initialDimerDir {} iniwav {Random numbers} involveMLFF_MD 0 isif {} ismear Methfessel-Paxton ispin 0 istart 0 isym {} iwave {from scratch} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set mesh parameters explicitly} kSpacing 0.5 kblock {} kpoints {} lEoF 0 l_parameter {} laechg 0 lcharg 0 ldapu {Standard LDA or GGA} lefg 0 lelf 0 lepsilon 0 lhyperfine 0 lmaxHF {lmax = 4} lmaxaeGW {full shape up to lmax = 4} lmaxmp2 {up to lmax = 2} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Reciprocal space} lscalapack 0 lsol 0 lspectral 1 ltmp2_nomega 6 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism Spin-polarized maxbandpoints 40 maxmem {} meta-GGA revTPSS modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 3 nkxmult 1 nky 3 nkymult 1 nkz 1 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 1 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 1 H 78 Pt 16 S}} potim {} prec Accurate precision Accurate precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 response 0 response_ismear {Tetrahedron with Bloechl corrections} response_kmesh {as for DOS and optics} response_mporder 1 response_sigma 0.2 response_sigmaGauss 0.05 restart_MLFF {} restart_MLFF_prefix {} restart_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} rpar_calculation {single point energy (all systems)} rpar_convergence 0.02 rpar_mintrjfrequency 1 rpar_nomega 12 rpar_nsteps 100 rpar_sigma 0.1 rpar_tempmode {T = 0K (systems with band gap)} scissors {} sigma 0.2 sigmaGauss 0.05 sltmp2_estop {} sltmp2_nstorb {} smass {} smass_real {} solvation_energy 0 solvent_dielectric 78.4 spinaxis_x {} spinaxis_y {} spinaxis_z {} spininterpol Vosko-Wilk-Nusair spring -5 summary {} tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.5396182664135749 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals {DFT-D3 BJ-damping} van_der_Waals_functional optB86b-vdW vibrations 0 voskown {} weights {} workfunction 0} data.vaspDimeroptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {2 2 1} ActualKSpacings {0.327 0.327 0.216} BandStructure/_description_ {} BandStructure/_name_ {} BandStructure/_protocol_id_ 0 BandStructure/_protocol_pid_ 0 BandStructure/_protocol_type_ BandStructure BandStructure/_version_ 2.1 BandStructure/explicitpath 0 BandStructure/labels {} BandStructure/maxpoints 40 BandStructure/module VASP BandStructure/npertask 40 BandStructure/npoints {} BandStructure/symmetrypoints {} BandStructure/vertices {} DDH-DSH_decay 1.26 DDH-DSH_longrange 0.1 DimerVASP 0 Efield_direction x-axis ElPhonmode 0 FFTcharges 0 GWRcalc {quasiparticle shifts} GWRmode 0 GW_ismear Gaussian GW_metals 0 GW_mporder 1 GW_sigma 0.2 GW_sigmaGauss 0.05 GWalgorithm {eigenvalues for G (GW0)} GWcalc {quasiparticle shifts} GWmode 0 Gshift 1 HF_Gshift 1 HF_amix 0.2 HF_bstr_kmesh {as for non-local exchange} HF_kInputmode {set spacing between k-points} HF_kPointMode 0 HF_kSpacing 0.5 HF_nk1_base 2 HF_nk2_base 2 HF_nk3_base 1 HF_nkodd 0 HF_nkx 4 HF_nky 4 HF_nkz 4 HF_timestep 0.4 HF_timestep_initial 0.4 MLFF_Task_MD {Create forcefield by on-the-fly learning} MP2mode 0 NEBinVASP 0 TDHFmode 0 TimeEv_nbands_occ {} TimeEv_nbands_unocc {} TimeEvmode 0 TimeStep_definition {via complex shift} _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ VASP _version_ 2.4 acfdt-rpa_metals 0 addgrid 0 algo {Normal (blocked Davidson)} algoHF {Damped molecular dynamics} amix 0.2 apaco {} applyMLFF_ElPhon 0 applyMLFF_MT 0 applyMLFF_OPT 0 applyMLFF_SP 0 apply_localization immediately apply_solvation 0 backgroundCharge 0 bandstructure 0 cshift 0.1 cshiftGW {} cshiftTimeEv {} default_encut 400.000 delayeach 0 description {} displacement 0.015 displacement_number 1 dos 0 dos_Gshift 1 dos_ismear {Tetrahedron method} dos_kInputmode {set spacing between k-points} dos_kSpacing 0.25 dos_mporder 1 dos_nkodd 0 dos_nkx 9 dos_nkxmult 2 dos_nky 9 dos_nkymult 2 dos_nkz 9 dos_nkzmult 2 dos_projection {automatic choice} dos_sigma 0.2 dos_sigmaGauss 0.05 ediff 1.0e-05 ediffg -0.02 efield 0 efield_dir none elastic 0 elements_sites elements elphon_calculation {Single configuration (Zacharias-Giustino)} elphon_nstruct 100 elphon_temperature 0.0 emax {} emin {} enaug {} encut {} encutGW {} encut_nmr {} engine standard explicitKPoints 0 extrainput {} file_return Normal fixcharg 0 functional {Density functional} gwr_nomega 16 gwr_sigma 0.1 gwr_tempmode {T = 0K (systems with band gap)} hybrid_functional HSE06 ibrion -1 icharg {Atomic charge densities} images 3 increase_encut 0 indepParticleApprox_TimeEv 0 initialDimerDir {} iniwav {Random numbers} involveMLFF_MD 0 isif {} ismear Methfessel-Paxton ispin 0 istart 0 isym {} iwave {from scratch} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set spacing between k-points} kSpacing 0.5 kblock {} kpoints {} lEoF 0 l_parameter {} laechg 0 lcharg 0 ldapu {Standard LDA or GGA} lefg 0 lelf 0 lepsilon 0 lhyperfine 0 lmaxHF {lmax = 4} lmaxaeGW {full shape up to lmax = 4} lmaxmp2 {up to lmax = 2} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Real space} lscalapack 0 lsol 0 lspectral 1 ltmp2_nomega 6 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism {Defined by model} maxbandpoints 40 maxmem {} meta-GGA revTPSS modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 4 nkxmult 1 nky 4 nkymult 1 nkz 4 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 0 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 1 H 78 Pt 16 S}} potim {} prec Normal precision Normal precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 response 0 response_ismear {Tetrahedron with Bloechl corrections} response_kmesh {as for DOS and optics} response_mporder 1 response_sigma 0.2 response_sigmaGauss 0.05 restart_MLFF {} restart_MLFF_prefix {} restart_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} rpar_calculation {single point energy (all systems)} rpar_convergence 0.02 rpar_mintrjfrequency 1 rpar_nomega 12 rpar_nsteps 100 rpar_sigma 0.1 rpar_tempmode {T = 0K (systems with band gap)} scissors {} sigma 0.2 sigmaGauss 0.05 sltmp2_estop {} sltmp2_nstorb {} smass {} smass_real {} solvation_energy 0 solvent_dielectric 78.4 spinaxis_x {} spinaxis_y {} spinaxis_z {} spininterpol Vosko-Wilk-Nusair spring -5 summary {} tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.8 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals None van_der_Waals_functional optB86b-vdW vibrations 0 voskown {} weights {} workfunction 0} data.simulationoptions {_description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ Simulation _version_ 2.0 a 1 alpha 1 averagefrequency 40.0 b 1 beta 1 c 1 calculation {Single Point} convergence 0.02 eachstep 0 econvergence 1.0e-03 endtemperature {} ensemble {micro canonical (nVE)} gamma 1 mintrjfile trajectory.data mintrjfrequency 1 nosemass {} nsteps 100 paircorrdistance 16.0 paircorrslots 256 pmass {} relaxalgo {Conjugate Gradient} relaxatompos 1 relaxatoms 1 relaxcell 0 relaxvolume 0 restart_md {} restart_md_prefix {} strain 0.01 strains 0.005 temperature 298.0 time 120.0 timestep 4.0 trjfile trajectory.data trjfrequency 1 use_wavecars 0 version 6 yinatoms {} yinyang 0} data.simulationDimeroptions {_description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ Simulation _version_ 2.0 a 1 alpha 1 averagefrequency 40.0 b 1 beta 1 c 1 calculation {Single Point} convergence 0.02 eachstep 0 econvergence 1.0e-03 endtemperature {} ensemble {micro canonical (nVE)} gamma 1 mintrjfile trajectory.data mintrjfrequency 1 nosemass {} nsteps 100 paircorrdistance 16.0 paircorrslots 256 pmass {} relaxalgo {Conjugate Gradient} relaxatompos 1 relaxatoms 1 relaxcell 0 relaxvolume 0 restart_md {} restart_md_prefix {} strain 0.01 strains 0.005 temperature 298.0 time 120.0 timestep 4.0 trjfile trajectory.data trjfrequency 1 use_wavecars 0 version 6 yinatoms {} yinyang 0} data.system {@Title neb0_image00 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Occupancy double 1.0 Site int 1 WyckoffPosition int -1 @end @data 78 {} {0.66667 0.66667 0} Pt1 1.0 1 1 78 {} {0.41667 0.91667 0} Pt2 1.0 2 1 78 {} {0.41667 0.66667 0} Pt3 1.0 3 1 78 {} {0.16667 0.91667 0} Pt4 1.0 4 1 78 {} {0.91667 0.41667 0} Pt5 1.0 5 1 78 {} {0.91667 0.16667 0} Pt6 1.0 6 1 78 {} {0.66667 0.41667 0} Pt7 1.0 7 1 78 {} {0.16667 0.16667 0} Pt8 1.0 8 1 78 {} {0.91667 0.91667 0} Pt9 1.0 9 1 78 {} {0.91667 0.66667 0} Pt10 1.0 10 1 78 {} {0.66667 0.91667 0} Pt11 1.0 11 1 78 {} {0.16667 0.66667 0} Pt12 1.0 12 1 78 {} {0.66667 0.16667 0} Pt13 1.0 13 1 78 {} {0.41667 0.41667 0} Pt14 1.0 14 1 78 {} {0.41667 0.16667 0} Pt15 1.0 15 1 78 {} {0.16667 0.41667 0} Pt16 1.0 16 1 78 {} {0.75 0.75 0.0778956062406} Pt17 1.0 17 1 78 {} {0.75 0.5 0.0778956062406} Pt18 1.0 18 1 78 {} {0.5 0.75 0.0778956062406} Pt19 1.0 19 1 78 {} {0 0.5 0.0778956062406} Pt20 1.0 20 1 78 {} {0.5 0 0.0778956062406} Pt21 1.0 21 1 78 {} {0.25 0.25 0.0778956062406} Pt22 1.0 22 1 78 {} {0.25 0 0.0778956062406} Pt23 1.0 23 1 78 {} {0 0.25 0.0778956062406} Pt24 1.0 24 1 78 {} {0.5 0.5 0.0778956062406} Pt25 1.0 25 1 78 {} {0.25 0.75 0.0778956062406} Pt26 1.0 26 1 78 {} {0.25 0.5 0.0778956062406} Pt27 1.0 27 1 78 {} {0 0.75 0.0778956062406} Pt28 1.0 28 1 78 {} {0.75 0.25 0.0778956062406} Pt29 1.0 29 1 78 {} {0.75 0 0.0778956062406} Pt30 1.0 30 1 78 {} {0.5 0.25 0.0778956062406} Pt31 1.0 31 1 78 {} {0 0 0.0778956062406} Pt32 1.0 32 1 78 {} {0.33259 0.33307 0.156116537922} Pt33 1.0 33 1 78 {} {0.08417 0.58205 0.156314907094} Pt34 1.0 34 1 78 {} {0.08444 0.33347 0.156608493467} Pt35 1.0 35 1 78 {} {0.83359 0.58291 0.155688060512} Pt36 1.0 36 1 78 {} {0.58409 0.08293 0.155457952273} Pt37 1.0 37 1 78 {} {0.584 0.83278 0.155608712843} Pt38 1.0 38 1 78 {} {0.33394 0.08236 0.155600778077} Pt39 1.0 39 1 78 {} {0.83402 0.8329 0.155426213206} Pt40 1.0 40 1 78 {} {0.58387 0.58254 0.155727734346} Pt41 1.0 41 1 78 {} {0.58453 0.33215 0.155243713568} Pt42 1.0 42 1 78 {} {0.33379 0.58327 0.155473821807} Pt43 1.0 43 1 78 {} {0.83417 0.33256 0.155450017506} Pt44 1.0 44 1 78 {} {0.33368 0.83276 0.155656321445} Pt45 1.0 45 1 78 {} {0.08348 0.08303 0.155434147973} Pt46 1.0 46 1 78 {} {0.08327 0.8332 0.155346865537} Pt47 1.0 47 1 78 {} {0.83386 0.08274 0.155822951549} Pt48 1.0 48 1 78 {} {0.41998 0.41512 0.233393232348} Pt49 1.0 49 1 78 {} {0.4197 0.16298 0.234519969242} Pt50 1.0 50 1 78 {} {0.16782 0.41468 0.237035290336} Pt51 1.0 51 1 78 {} {0.66817 0.16505 0.235226163492} Pt52 1.0 52 1 78 {} {0.16766 0.66751 0.23444855634} Pt53 1.0 53 1 78 {} {0.91755 0.91558 0.234996055253} Pt54 1.0 54 1 78 {} {0.91577 0.66709 0.234750077481} Pt55 1.0 55 1 78 {} {0.66792 0.91524 0.234900838051} Pt56 1.0 56 1 78 {} {0.16793 0.1631 0.234615186444} Pt57 1.0 57 1 78 {} {0.91551 0.41564 0.234758012248} Pt58 1.0 58 1 78 {} {0.91755 0.16533 0.23498018572} Pt59 1.0 59 1 78 {} {0.66801 0.41534 0.235059533388} Pt60 1.0 60 1 78 {} {0.41804 0.91468 0.234940511885} Pt61 1.0 61 1 78 {} {0.41793 0.66563 0.235345184995} Pt62 1.0 62 1 78 {} {0.16767 0.91529 0.23487703375} Pt63 1.0 63 1 78 {} {0.6672 0.6656 0.235027794321} Pt64 1.0 64 1 1 {} {0.47467 0.35303 0.330705213089} H1 1.0 65 1 1 {} {0.39628 0.50905 0.318612628398} H2 1.0 66 1 1 {} {0.25228 0.43128 0.323286206077} H3 1.0 67 1 1 {} {0.08603 0.51119 0.320810558818} H4 1.0 68 1 8 {} {0.39148 0.44075 0.339076392124} O1 1.0 69 1 8 {} {0.16911 0.4221 0.313764485848} O2 1.0 70 1 8 {} {0.531074729069 0.464316471823 0.403860821157} O3 1.0 71 1 8 {} {0.285804729069 0.591386471823 0.430291529559} O4 1.0 72 1 16 {} {0.396814729069 0.477916471823 0.409192984485} S 1.0 73 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} {11.0869 11.0869 29.05241 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0869 0 0} {5.54345 9.60153704922 0} {0 0 29.05241}} {{0.0901965382569 0 0} {-0.0520749956426 0.104149991285 0} {0 0 0.0344205523741}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 50 32 0 0 49 32 0 0 29 10 0 0 13 6 0 0 23 5 0 0 22 7 0 0 57 34 0 0 55 36 0 0 45 38 0 0 52 33 0 0 30 20 0 0 29 20 0 0 22 3 0 0 39 36 0 0 22 20 0 0 17 6 0 0 46 31 0 0 38 22 0 0 14 1 0 0 20 14 0 0 21 14 0 0 6 2 0 0 25 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 42 41 0 0 46 27 0 0 27 19 0 0 44 38 0 0 47 29 0 0 13 2 0 0 17 16 0 0 32 30 0 0 31 8 0 0 31 29 0 0 16 10 0 0 35 17 0 0 48 32 0 0 30 24 0 0 62 46 0 0 21 7 0 0 7 5 0 0 10 9 0 0 37 18 0 0 35 19 0 0 22 1 0 0 2 1 0 0 69 67 0 0 59 51 0 0 56 45 0 0 25 22 0 0 14 10 0 0 36 32 0 0 51 36 0 0 28 5 0 0 32 21 0 0 58 57 0 0 27 26 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 26 19 0 0 26 21 0 0 54 50 0 0 8 3 0 0 47 28 0 0 34 33 0 0 9 4 0 0 40 18 0 0 45 43 0 0 62 61 0 0 16 0 0 0 46 42 0 0 28 24 0 0 7 3 0 0 58 56 0 0 31 23 0 0 9 8 0 0 10 8 0 0 55 53 0 0 2 0 0 0 31 27 0 0 15 4 0 0 52 50 0 0 55 37 0 0 36 30 0 0 36 29 0 0 12 8 0 0 17 4 0 0 35 34 0 0 28 12 0 0 15 9 0 0 55 51 0 0 49 36 0 0 6 0 0 0 62 45 0 0 13 12 0 0 49 38 0 0 27 25 0 0 72 71 0 2 63 35 0 0 34 19 0 0 38 34 0 0 58 53 0 0 52 48 0 0 11 2 0 0 62 60 0 0 7 1 0 0 31 22 0 0 28 23 0 0 54 53 0 0 37 16 0 0 31 25 0 0 23 22 0 0 18 0 0 0 59 48 0 0 57 50 0 0 37 35 0 0 58 43 0 0 53 51 0 0 29 8 0 0 20 10 0 0 14 7 0 0 30 28 0 0 29 28 0 0 30 21 0 0 13 11 0 0 43 35 0 0 5 3 0 0 30 13 0 0 72 70 0 2 54 33 0 0 56 50 0 0 56 49 0 0 19 17 0 0 54 52 0 0 37 36 0 0 51 48 0 0 41 32 0 0 19 16 0 0 53 46 0 0 51 41 0 0 33 32 0 0 29 27 0 0 23 7 0 0 54 39 0 0 32 26 0 0 38 21 0 0 26 24 0 0 31 5 0 0 45 34 0 0 23 21 0 0 17 0 0 0 12 6 0 0 21 15 0 0 15 14 0 0 46 45 0 0 46 39 0 0 47 36 0 0 3 2 0 0 23 19 0 0 68 64 0 0 27 9 0 0 50 48 0 0 49 48 0 0 18 17 0 0 19 9 0 0 6 4 0 0 63 55 0 0 50 33 0 0 44 40 0 0 57 54 0 0 63 40 0 0 38 20 0 0 31 3 0 0 25 24 0 0 61 52 0 0 43 34 0 0 55 49 0 0 30 14 0 0 19 15 0 0 52 46 0 0 59 58 0 0 57 35 0 0 47 46 0 0 43 41 0 0 3 1 0 0 59 43 0 0 37 20 0 0 38 37 0 0 23 17 0 0 41 30 0 0 18 16 0 0 48 41 0 0 25 11 0 0 5 4 0 0 47 43 0 0 40 24 0 0 43 40 0 0 15 7 0 0 56 38 0 0 22 18 0 0 35 33 0 0 39 29 0 0 28 6 0 0 58 51 0 0 29 16 0 0 50 34 0 0 39 35 0 0 40 35 0 0 4 0 0 0 26 13 0 0 21 20 0 0 21 19 0 0 26 15 0 0 41 28 0 0 63 61 0 0 47 41 0 0 15 11 0 0 62 53 0 0 28 17 0 0 55 54 0 0 61 40 0 0 42 32 0 0 38 36 0 0 42 24 0 0 45 31 0 0 60 44 0 0 30 12 0 0 29 12 0 0 63 60 0 0 63 59 0 0 44 25 0 0 47 39 0 0 14 12 0 0 57 43 0 0 60 49 0 0 42 33 0 0 52 42 0 0 11 3 0 0 33 26 0 0 33 27 0 0 60 55 0 0 46 33 0 0 39 33 0 0 24 2 0 0 54 35 0 0 41 40 0 0 59 40 0 0 18 1 0 0 61 48 0 0 41 24 0 0 20 18 0 0 30 29 0 0 62 52 0 0 53 47 0 0 43 28 0 0 20 1 0 0 24 13 0 0 51 49 0 0 11 8 0 0 18 2 0 0 69 50 0 0 34 32 0 0 55 39 0 0 26 25 0 0 58 47 0 0 10 1 0 0 6 5 0 0 39 16 0 0 62 58 0 0 24 6 0 0 34 23 0 0 61 60 0 0 61 59 0 0 44 42 0 0 61 44 0 0 43 17 0 0 68 65 0 0 1 0 0 0 50 49 0 0 36 20 0 0 63 57 0 0 45 44 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 59 41 0 0 31 28 0 0 12 10 0 0 41 36 0 0 35 16 0 0 22 21 0 0 47 31 0 0 48 42 0 0 26 11 0 0 27 8 0 0 63 37 0 0 39 27 0 0 30 26 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 15 13 0 0 62 56 0 0 45 22 0 0 8 5 0 0 44 22 0 0 25 3 0 0 40 17 0 0 42 25 0 0 27 16 0 0 58 45 0 0 44 37 0 0 23 4 0 0 20 16 0 0 33 19 0 0 27 11 0 0 53 52 0 0 60 37 0 0 44 18 0 0 43 23 0 0 69 66 0 0 42 26 0 0 12 5 0 0 53 39 0 0 61 42 0 0 45 23 0 0 57 56 0 0 25 18 0 0 19 4 0 0 51 47 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 62 44 {0 0 0} 0 1 46 25 {0 0 0} 0 2 11 9 {-1 0 0} 0 3 54 63 {0 0 0} 0 4 46 44 {0 0 0} 0 5 45 47 {-1 0 0} 0 6 32 50 {0 0 0} 0 7 32 49 {0 0 0} 0 8 29 10 {0 -1 0} 0 9 13 6 {0 0 0} 0 10 5 23 {1 0 0} 0 11 7 22 {0 0 0} 0 12 57 34 {1 0 0} 0 13 55 36 {0 1 0} 0 14 45 38 {0 0 0} 0 15 52 33 {0 0 0} 0 16 30 20 {0 0 0} 0 17 29 20 {0 0 0} 0 18 22 3 {0 -1 0} 0 19 39 36 {0 1 0} 0 20 22 20 {0 0 0} 0 21 17 6 {0 0 0} 0 22 46 31 {0 1 0} 0 23 22 38 {0 0 0} 0 24 1 14 {0 1 0} 0 25 14 20 {0 0 0} 0 26 21 14 {0 0 0} 0 27 6 2 {0 0 0} 0 28 25 2 {0 0 0} 0 29 13 14 {0 0 0} 0 30 60 38 {0 1 0} 0 31 57 59 {0 0 0} 0 32 42 41 {0 0 0} 0 33 27 46 {0 0 0} 0 34 19 27 {0 0 0} 0 35 44 38 {0 1 0} 0 36 47 29 {0 0 0} 0 37 2 13 {0 0 0} 0 38 17 16 {0 0 0} 0 39 32 30 {0 0 0} 0 40 31 8 {-1 -1 0} 0 41 29 31 {1 0 0} 0 42 10 16 {0 0 0} 0 43 17 35 {0 0 0} 0 44 32 48 {0 0 0} 0 45 24 30 {0 0 0} 0 46 46 62 {0 0 0} 0 47 7 21 {0 0 0} 0 48 7 5 {-1 0 0} 0 49 10 9 {0 0 0} 0 50 37 18 {0 0 0} 0 51 35 19 {1 0 0} 0 52 22 1 {0 -1 0} 0 53 2 1 {0 0 0} 0 54 67 69 {0 0 0} 0 55 59 51 {0 0 0} 0 56 45 56 {0 0 0} 0 57 25 22 {0 1 0} 0 58 14 10 {0 -1 0} 0 59 36 32 {0 0 0} 0 60 36 51 {0 0 0} 0 61 5 28 {0 0 0} 0 62 21 32 {0 0 0} 0 63 57 58 {0 0 0} 0 64 27 26 {0 0 0} 0 65 0 9 {0 0 0} 0 66 60 56 {0 1 0} 0 67 56 34 {0 0 0} 0 68 42 40 {0 0 0} 0 69 34 21 {0 0 0} 0 70 19 26 {0 0 0} 0 71 26 21 {0 0 0} 0 72 50 54 {-1 0 0} 0 73 8 3 {1 0 0} 0 74 47 28 {0 0 0} 0 75 33 34 {0 0 0} 0 76 4 9 {0 0 0} 0 77 18 40 {0 0 0} 0 78 45 43 {-1 0 0} 0 79 62 61 {0 0 0} 0 80 16 0 {0 0 0} 0 81 46 42 {0 0 0} 0 82 24 28 {0 0 0} 0 83 7 3 {0 -1 0} 0 84 58 56 {1 0 0} 0 85 31 23 {0 0 0} 0 86 8 9 {0 0 0} 0 87 10 8 {0 0 0} 0 88 53 55 {0 0 0} 0 89 2 0 {0 0 0} 0 90 31 27 {0 -1 0} 0 91 4 15 {1 0 0} 0 92 52 50 {0 0 0} 0 93 37 55 {0 0 0} 0 94 30 36 {0 0 0} 0 95 29 36 {0 0 0} 0 96 8 12 {0 1 0} 0 97 17 4 {0 0 0} 0 98 34 35 {-1 0 0} 0 99 28 12 {0 0 0} 0 100 15 9 {-1 0 0} 0 101 51 55 {0 -1 0} 0 102 36 49 {0 0 0} 0 103 6 0 {0 0 0} 0 104 45 62 {0 -1 0} 0 105 13 12 {0 0 0} 0 106 49 38 {0 0 0} 0 107 27 25 {0 0 0} 0 108 72 71 {0 0 0} 0 109 35 63 {0 0 0} 0 110 34 19 {0 0 0} 0 111 34 38 {0 0 0} 0 112 58 53 {0 -1 0} 0 113 48 52 {0 0 0} 0 114 2 11 {0 0 0} 0 115 62 60 {0 0 0} 0 116 7 1 {0 -1 0} 0 117 31 22 {0 0 0} 0 118 28 23 {1 0 0} 0 119 53 54 {0 0 0} 0 120 37 16 {0 0 0} 0 121 31 25 {0 -1 0} 0 122 23 22 {0 0 0} 0 123 0 18 {0 0 0} 0 124 59 48 {0 0 0} 0 125 57 50 {1 0 0} 0 126 37 35 {0 0 0} 0 127 58 43 {0 0 0} 0 128 51 53 {0 -1 0} 0 129 8 29 {0 1 0} 0 130 10 20 {0 1 0} 0 131 14 7 {0 0 0} 0 132 28 30 {0 0 0} 0 133 28 29 {0 0 0} 0 134 21 30 {0 0 0} 0 135 13 11 {0 0 0} 0 136 35 43 {0 0 0} 0 137 5 3 {1 -1 0} 0 138 13 30 {0 0 0} 0 139 72 70 {0 0 0} 0 140 54 33 {1 0 0} 0 141 50 56 {0 0 0} 0 142 49 56 {0 0 0} 0 143 19 17 {-1 0 0} 0 144 54 52 {1 0 0} 0 145 36 37 {0 -1 0} 0 146 48 51 {0 0 0} 0 147 41 32 {0 0 0} 0 148 16 19 {1 0 0} 0 149 53 46 {1 0 0} 0 150 41 51 {0 0 0} 0 151 33 32 {0 0 0} 0 152 29 27 {1 -1 0} 0 153 23 7 {0 0 0} 0 154 54 39 {0 0 0} 0 155 32 26 {0 0 0} 0 156 38 21 {0 0 0} 0 157 24 26 {0 0 0} 0 158 31 5 {-1 0 0} 0 159 45 34 {0 0 0} 0 160 23 21 {0 0 0} 0 161 0 17 {0 0 0} 0 162 6 12 {0 0 0} 0 163 15 21 {0 0 0} 0 164 14 15 {0 0 0} 0 165 46 45 {0 1 0} 0 166 46 39 {-1 0 0} 0 167 36 47 {0 0 0} 0 168 3 2 {0 0 0} 0 169 19 23 {0 0 0} 0 170 64 68 {0 0 0} 0 171 27 9 {-1 0 0} 0 172 48 50 {0 0 0} 0 173 48 49 {0 0 0} 0 174 18 17 {0 0 0} 0 175 19 9 {-1 0 0} 0 176 4 6 {0 0 0} 0 177 55 63 {0 0 0} 0 178 33 50 {0 0 0} 0 179 40 44 {0 0 0} 0 180 54 57 {0 0 0} 0 181 40 63 {0 0 0} 0 182 38 20 {0 0 0} 0 183 31 3 {0 -1 0} 0 184 24 25 {0 0 0} 0 185 61 52 {0 0 0} 0 186 43 34 {1 0 0} 0 187 55 49 {0 1 0} 0 188 30 14 {0 0 0} 0 189 15 19 {0 0 0} 0 190 52 46 {0 0 0} 0 191 58 59 {0 0 0} 0 192 57 35 {0 0 0} 0 193 47 46 {1 -1 0} 0 194 43 41 {0 0 0} 0 195 3 1 {0 0 0} 0 196 43 59 {0 0 0} 0 197 37 20 {0 1 0} 0 198 37 38 {0 1 0} 0 199 17 23 {1 0 0} 0 200 41 30 {0 0 0} 0 201 18 16 {0 0 0} 0 202 41 48 {0 0 0} 0 203 25 11 {0 0 0} 0 204 4 5 {0 0 0} 0 205 47 43 {0 0 0} 0 206 40 24 {0 0 0} 0 207 40 43 {0 0 0} 0 208 7 15 {0 0 0} 0 209 38 56 {0 0 0} 0 210 18 22 {0 1 0} 0 211 35 33 {1 0 0} 0 212 39 29 {0 1 0} 0 213 6 28 {0 0 0} 0 214 51 58 {0 0 0} 0 215 16 29 {0 1 0} 0 216 50 34 {0 0 0} 0 217 35 39 {0 0 0} 0 218 35 40 {0 0 0} 0 219 0 4 {0 0 0} 0 220 13 26 {0 0 0} 0 221 20 21 {0 0 0} 0 222 19 21 {0 0 0} 0 223 26 15 {0 0 0} 0 224 41 28 {0 0 0} 0 225 63 61 {0 0 0} 0 226 41 47 {0 0 0} 0 227 11 15 {0 0 0} 0 228 53 62 {1 0 0} 0 229 17 28 {0 0 0} 0 230 54 55 {0 0 0} 0 231 40 61 {0 0 0} 0 232 32 42 {0 0 0} 0 233 38 36 {0 0 0} 0 234 24 42 {0 0 0} 0 235 45 31 {0 0 0} 0 236 60 44 {0 0 0} 0 237 30 12 {0 0 0} 0 238 29 12 {0 0 0} 0 239 60 63 {0 0 0} 0 240 59 63 {0 0 0} 0 241 44 25 {0 0 0} 0 242 39 47 {0 1 0} 0 243 14 12 {0 0 0} 0 244 43 57 {0 0 0} 0 245 60 49 {0 1 0} 0 246 42 33 {0 0 0} 0 247 42 52 {0 0 0} 0 248 3 11 {0 0 0} 0 249 26 33 {0 0 0} 0 250 33 27 {0 0 0} 0 251 55 60 {0 0 0} 0 252 33 46 {0 0 0} 0 253 33 39 {-1 0 0} 0 254 2 24 {0 0 0} 0 255 54 35 {0 0 0} 0 256 40 41 {0 0 0} 0 257 40 59 {0 0 0} 0 258 1 18 {0 0 0} 0 259 61 48 {0 0 0} 0 260 24 41 {0 0 0} 0 261 18 20 {0 1 0} 0 262 30 29 {0 0 0} 0 263 52 62 {0 0 0} 0 264 47 53 {0 -1 0} 0 265 28 43 {0 0 0} 0 266 20 1 {0 -1 0} 0 267 13 24 {0 0 0} 0 268 49 51 {0 0 0} 0 269 8 11 {1 0 0} 0 270 18 2 {0 0 0} 0 271 50 69 {0 0 0} 0 272 34 32 {0 0 0} 0 273 55 39 {0 0 0} 0 274 25 26 {0 0 0} 0 275 47 58 {0 0 0} 0 276 10 1 {0 0 0} 0 277 5 6 {0 0 0} 0 278 16 39 {0 0 0} 0 279 62 58 {-1 1 0} 0 280 24 6 {0 0 0} 0 281 23 34 {0 0 0} 0 282 60 61 {0 0 0} 0 283 59 61 {0 0 0} 0 284 44 42 {0 0 0} 0 285 44 61 {0 0 0} 0 286 43 17 {0 0 0} 0 287 65 68 {0 0 0} 0 288 0 1 {0 0 0} 0 289 50 49 {0 0 0} 0 290 20 36 {0 0 0} 0 291 63 57 {0 0 0} 0 292 45 44 {0 -1 0} 0 293 32 38 {0 0 0} 0 294 16 9 {0 0 0} 0 295 7 4 {-1 0 0} 0 296 10 0 {0 0 0} 0 297 59 41 {0 0 0} 0 298 31 28 {-1 0 0} 0 299 10 12 {0 1 0} 0 300 36 41 {0 0 0} 0 301 35 16 {0 0 0} 0 302 21 22 {0 0 0} 0 303 47 31 {1 0 0} 0 304 42 48 {0 0 0} 0 305 26 11 {0 0 0} 0 306 8 27 {1 0 0} 0 307 63 37 {0 0 0} 0 308 27 39 {-1 0 0} 0 309 26 30 {0 0 0} 0 310 40 37 {0 0 0} 0 311 39 37 {0 0 0} 0 312 17 24 {0 0 0} 0 313 24 18 {0 0 0} 0 314 15 13 {0 0 0} 0 315 62 56 {0 1 0} 0 316 22 45 {0 0 0} 0 317 8 5 {0 1 0} 0 318 22 44 {0 -1 0} 0 319 3 25 {0 0 0} 0 320 40 17 {0 0 0} 0 321 25 42 {0 0 0} 0 322 27 16 {-1 0 0} 0 323 58 45 {1 0 0} 0 324 37 44 {0 0 0} 0 325 4 23 {1 0 0} 0 326 20 16 {0 -1 0} 0 327 19 33 {0 0 0} 0 328 11 27 {0 0 0} 0 329 52 53 {-1 0 0} 0 330 60 37 {0 0 0} 0 331 44 18 {0 0 0} 0 332 23 43 {-1 0 0} 0 333 66 69 {0 0 0} 0 334 42 26 {0 0 0} 0 335 12 5 {0 0 0} 0 336 39 53 {0 0 0} 0 337 61 42 {0 0 0} 0 338 45 23 {0 0 0} 0 339 57 56 {1 0 0} 0 340 18 25 {0 0 0} 0 341 4 19 {1 0 0} 0 342 47 51 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end} data.finalsystem {@Title neb0_image11 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Occupancy double 1.0 Site int 1 WyckoffPosition int -1 @end @data 78 {} {0.655562235441 0.659155608431 0.0034159106551} Pt1 1.0 1 1 78 {} {0.405562235441 0.909155608431 0.0034159106551} Pt2 1.0 2 1 78 {} {0.405562235441 0.659155608431 0.0034159106551} Pt3 1.0 3 1 78 {} {0.155562235441 0.909155608431 0.0034159106551} Pt4 1.0 4 1 78 {} {0.905562235441 0.409155608431 0.0034159106551} Pt5 1.0 5 1 78 {} {0.905562235441 0.159155608431 0.0034159106551} Pt6 1.0 6 1 78 {} {0.655562235441 0.409155608431 0.0034159106551} Pt7 1.0 7 1 78 {} {0.155562235441 0.159155608431 0.0034159106551} Pt8 1.0 8 1 78 {} {0.905562235441 0.909155608431 0.0034159106551} Pt9 1.0 9 1 78 {} {0.905562235441 0.659155608431 0.0034159106551} Pt10 1.0 10 1 78 {} {0.655562235441 0.909155608431 0.0034159106551} Pt11 1.0 11 1 78 {} {0.155562235441 0.659155608431 0.0034159106551} Pt12 1.0 12 1 78 {} {0.655562235441 0.159155608431 0.0034159106551} Pt13 1.0 13 1 78 {} {0.405562235441 0.409155608431 0.0034159106551} Pt14 1.0 14 1 78 {} {0.405562235441 0.159155608431 0.0034159106551} Pt15 1.0 15 1 78 {} {0.155562235441 0.409155608431 0.0034159106551} Pt16 1.0 16 1 78 {} {0.738895235441 0.742488608431 0.0813131066405} Pt17 1.0 17 1 78 {} {0.738895235441 0.492488608431 0.0813131066405} Pt18 1.0 18 1 78 {} {0.488895235441 0.742488608431 0.0813131066405} Pt19 1.0 19 1 78 {} {-0.0111047645588 0.492488608431 0.0813131066405} Pt20 1.0 20 1 78 {} {0.488895235441 -0.00751139156892 0.0813131066405} Pt21 1.0 21 1 78 {} {0.238895235441 0.242488608431 0.0813131066405} Pt22 1.0 22 1 78 {} {0.238895235441 -0.00751139156892 0.0813131066405} Pt23 1.0 23 1 78 {} {-0.0111047645588 0.242488608431 0.0813131066405} Pt24 1.0 24 1 78 {} {0.488895235441 0.492488608431 0.0813131066405} Pt25 1.0 25 1 78 {} {0.238895235441 0.742488608431 0.0813131066405} Pt26 1.0 26 1 78 {} {0.238895235441 0.492488608431 0.0813131066405} Pt27 1.0 27 1 78 {} {-0.0111047645588 0.742488608431 0.0813131066405} Pt28 1.0 28 1 78 {} {0.738895235441 0.242488608431 0.0813131066405} Pt29 1.0 29 1 78 {} {0.738895235441 -0.00751139156892 0.0813131066405} Pt30 1.0 30 1 78 {} {0.488895235441 0.242488608431 0.0813131066405} Pt31 1.0 31 1 78 {} {-0.0111047645588 -0.00751139156892 0.0813131066405} Pt32 1.0 32 1 78 {} {0.323248235441 0.325287608431 0.159495954243} Pt33 1.0 33 1 78 {} {0.0729022354412 0.575529608431 0.159631638761} Pt34 1.0 34 1 78 {} {0.0722992354412 0.324912608431 0.158648521112} Pt35 1.0 35 1 78 {} {0.822522235441 0.574402608431 0.158814357746} Pt36 1.0 36 1 78 {} {0.572472235441 0.0751916084311 0.159053987713} Pt37 1.0 37 1 78 {} {0.572293235441 0.824762608431 0.159018281261} Pt38 1.0 38 1 78 {} {0.322164235441 0.0752046084311 0.15894607488} Pt39 1.0 39 1 78 {} {0.822037235441 0.825180608431 0.159004792157} Pt40 1.0 40 1 78 {} {0.572429235441 0.574710608431 0.15895083574} Pt41 1.0 41 1 78 {} {0.571726235441 0.325889608431 0.159306313308} Pt42 1.0 42 1 78 {} {0.321788235441 0.575045608431 0.160068844431} Pt43 1.0 43 1 78 {} {0.822377235441 0.324672608431 0.159080965922} Pt44 1.0 44 1 78 {} {0.322349235441 0.824935608431 0.158957183554} Pt45 1.0 45 1 78 {} {0.0720602354412 0.0749746084311 0.158906401044} Pt46 1.0 46 1 78 {} {0.0729242354412 0.824085608431 0.159634812668} Pt47 1.0 47 1 78 {} {0.822386235441 0.0755406084311 0.158749292655} Pt48 1.0 48 1 78 {} {0.408283235441 0.405461608431 0.239618852412} Pt49 1.0 49 1 78 {} {0.406134235441 0.156289608431 0.238327865798} Pt50 1.0 50 1 78 {} {0.155453235441 0.405445608431 0.237666899695} Pt51 1.0 51 1 78 {} {0.656476235441 0.156514608431 0.238288191962} Pt52 1.0 52 1 78 {} {0.154210235441 0.658565608431 0.239783895568} Pt53 1.0 53 1 78 {} {0.903488235441 0.909687608431 0.237874790594} Pt54 1.0 54 1 78 {} {0.903232235441 0.657666608431 0.237789888586} Pt55 1.0 55 1 78 {} {0.655111235441 0.907625608431 0.238355637483} Pt56 1.0 56 1 78 {} {0.155975235441 0.157169608431 0.238291365869} Pt57 1.0 57 1 78 {} {0.906072235441 0.406861608431 0.238297713683} Pt58 1.0 58 1 78 {} {0.906258235441 0.157344608431 0.238502430675} Pt59 1.0 59 1 78 {} {0.657447235441 0.407084608431 0.23874761498} Pt60 1.0 60 1 78 {} {0.406061235441 0.907362608431 0.238362778773} Pt61 1.0 61 1 78 {} {0.408488235441 0.657938608431 0.238506398059} Pt62 1.0 62 1 78 {} {0.156582235441 0.908888608431 0.238195355187} Pt63 1.0 63 1 78 {} {0.656156235441 0.657176608431 0.238471485083} Pt64 1.0 64 1 1 {} {0.661658235441 0.331720608431 0.309448770644} H1 1.0 65 1 1 {} {0.477741235441 0.605314608431 0.312124374124} H2 1.0 66 1 1 {} {0.238318235441 0.570383608431 0.324538317318} H3 1.0 67 1 1 {} {0.166253235441 0.734948608431 0.32485888191} H4 1.0 68 1 8 {} {0.477928235441 0.591781608431 0.346942132343} O1 1.0 69 1 8 {} {0.149949235441 0.658570608431 0.316792397634} O2 1.0 70 1 8 {} {0.648552235441 0.332574608431 0.344425224206} O3 1.0 71 1 8 {} {0.396335235441 0.424205608431 0.329426927354} O4 1.0 72 1 16 {} {0.494699235441 0.443101608431 0.360210649958} S 1.0 73 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} {11.086898 11.086898 29.052414 90 90 60.000004} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086898 0 0} {5.54344832969 9.60153570417 0} {0 0 29.052414}} {{0.0901965545277 0 0} {-0.0520749966407 0.104150005875 0} {0 0 0.034420547635}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 27 8 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 49 32 0 0 50 32 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 52 33 0 0 29 20 0 0 39 36 0 0 22 20 0 0 31 22 0 0 17 6 0 0 21 19 0 0 14 1 0 0 23 22 0 0 21 14 0 0 6 2 0 0 25 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 42 41 0 0 27 19 0 0 44 38 0 0 47 31 0 0 22 18 0 0 13 2 0 0 39 29 0 0 17 16 0 0 32 30 0 0 20 14 0 0 16 10 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 62 46 0 0 21 7 0 0 7 5 0 0 10 9 0 0 29 16 0 0 37 18 0 0 2 1 0 0 69 67 0 0 59 51 0 0 56 45 0 0 43 23 0 0 14 10 0 0 69 52 0 0 36 32 0 0 51 36 0 0 28 5 0 0 32 21 0 0 58 57 0 0 23 4 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 26 21 0 0 54 50 0 0 8 3 0 0 47 28 0 0 34 33 0 0 9 4 0 0 40 18 0 0 45 43 0 0 62 61 0 0 16 0 0 0 46 42 0 0 28 24 0 0 7 3 0 0 58 56 0 0 9 8 0 0 10 8 0 0 55 53 0 0 27 9 0 0 2 0 0 0 45 22 0 0 15 4 0 0 52 50 0 0 55 37 0 0 36 30 0 0 12 8 0 0 17 4 0 0 35 34 0 0 28 12 0 0 15 9 0 0 55 51 0 0 49 36 0 0 23 21 0 0 6 0 0 0 62 45 0 0 31 28 0 0 13 12 0 0 49 38 0 0 72 71 0 2 63 35 0 0 38 34 0 0 58 53 0 0 52 48 0 0 20 18 0 0 11 2 0 0 39 27 0 0 34 23 0 0 62 60 0 0 7 1 0 0 27 16 0 0 54 53 0 0 37 16 0 0 18 0 0 0 22 7 0 0 59 48 0 0 57 50 0 0 37 35 0 0 58 43 0 0 53 51 0 0 14 7 0 0 30 28 0 0 30 21 0 0 13 11 0 0 43 35 0 0 22 3 0 0 5 3 0 0 30 13 0 0 72 70 0 0 54 33 0 0 56 50 0 0 56 49 0 0 70 64 0 0 54 52 0 0 37 36 0 0 51 48 0 0 41 32 0 0 53 46 0 0 51 41 0 0 33 32 0 0 54 39 0 0 32 26 0 0 38 21 0 0 26 24 0 0 30 20 0 0 72 68 0 0 45 34 0 0 17 0 0 0 12 6 0 0 21 15 0 0 15 14 0 0 46 45 0 0 46 39 0 0 47 36 0 0 33 27 0 0 3 2 0 0 19 4 0 0 23 19 0 0 22 21 0 0 50 48 0 0 49 48 0 0 18 17 0 0 6 4 0 0 63 55 0 0 50 33 0 0 44 40 0 0 57 54 0 0 63 40 0 0 25 24 0 0 22 1 0 0 61 52 0 0 27 25 0 0 43 34 0 0 55 49 0 0 30 14 0 0 52 46 0 0 19 15 0 0 34 19 0 0 59 58 0 0 57 35 0 0 47 46 0 0 43 41 0 0 3 1 0 0 59 43 0 0 38 37 0 0 41 30 0 0 38 22 0 0 18 16 0 0 45 31 0 0 48 41 0 0 25 11 0 0 5 4 0 0 47 43 0 0 40 24 0 0 23 5 0 0 43 40 0 0 19 9 0 0 29 10 0 0 15 7 0 0 56 38 0 0 35 33 0 0 28 6 0 0 33 19 0 0 58 51 0 0 50 34 0 0 39 35 0 0 40 35 0 0 4 0 0 0 26 13 0 0 26 15 0 0 41 28 0 0 63 61 0 0 47 41 0 0 15 11 0 0 62 53 0 0 28 17 0 0 55 54 0 0 61 40 0 0 42 32 0 0 20 1 0 0 38 36 0 0 42 24 0 0 23 17 0 0 60 44 0 0 30 12 0 0 63 60 0 0 63 59 0 0 44 25 0 0 31 29 0 0 47 39 0 0 14 12 0 0 35 19 0 0 31 5 0 0 31 23 0 0 57 43 0 0 60 49 0 0 42 33 0 0 29 12 0 0 52 42 0 0 36 29 0 0 11 3 0 0 33 26 0 0 60 55 0 0 39 33 0 0 46 33 0 0 24 2 0 0 54 35 0 0 41 40 0 0 59 40 0 0 18 1 0 0 61 48 0 0 41 24 0 0 46 31 0 0 62 52 0 0 53 47 0 0 43 28 0 0 24 13 0 0 51 49 0 0 11 8 0 0 18 2 0 0 34 32 0 0 30 29 0 0 55 39 0 0 26 25 0 0 58 47 0 0 10 1 0 0 6 5 0 0 39 16 0 0 62 58 0 0 27 11 0 0 24 6 0 0 61 60 0 0 61 59 0 0 44 42 0 0 61 44 0 0 43 17 0 0 28 23 0 0 26 19 0 0 68 65 0 0 1 0 0 0 50 49 0 0 19 17 0 0 47 29 0 0 63 57 0 0 45 44 0 0 45 23 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 19 16 0 0 20 16 0 0 59 41 0 0 44 22 0 0 29 27 0 0 12 10 0 0 41 36 0 0 35 16 0 0 48 42 0 0 26 11 0 0 63 37 0 0 30 26 0 0 31 25 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 36 20 0 0 23 7 0 0 15 13 0 0 62 56 0 0 8 5 0 0 25 3 0 0 29 8 0 0 40 17 0 0 42 25 0 0 31 3 0 0 21 20 0 0 58 45 0 0 44 37 0 0 27 26 0 0 25 22 0 0 53 52 0 0 38 20 0 0 60 37 0 0 44 18 0 0 69 66 0 0 42 26 0 0 12 5 0 0 53 39 0 0 31 8 0 0 61 42 0 0 57 56 0 0 31 27 0 0 29 28 0 0 25 18 0 0 20 10 0 0 51 47 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 62 44 {0 0 0} 0 1 46 25 {0 0 0} 0 2 8 27 {0 0 0} 0 3 11 9 {-1 0 0} 0 4 54 63 {0 0 0} 0 5 46 44 {0 0 0} 0 6 45 47 {-1 0 0} 0 7 32 49 {0 0 0} 0 8 32 50 {0 0 0} 0 9 13 6 {0 0 0} 0 10 57 34 {1 0 0} 0 11 55 36 {0 1 0} 0 12 45 38 {0 0 0} 0 13 37 20 {0 0 0} 0 14 52 33 {0 0 0} 0 15 29 20 {0 0 0} 0 16 39 36 {0 1 0} 0 17 22 20 {0 0 0} 0 18 22 31 {-1 0 0} 0 19 17 6 {0 0 0} 0 20 19 21 {1 0 0} 0 21 1 14 {0 1 0} 0 22 22 23 {-1 1 0} 0 23 21 14 {0 0 0} 0 24 6 2 {0 0 0} 0 25 25 2 {0 0 0} 0 26 13 14 {0 0 0} 0 27 60 38 {0 1 0} 0 28 57 59 {0 0 0} 0 29 42 41 {0 0 0} 0 30 19 27 {0 0 0} 0 31 44 38 {0 1 0} 0 32 47 31 {0 -1 0} 0 33 18 22 {0 0 0} 0 34 2 13 {0 0 0} 0 35 39 29 {0 0 0} 0 36 17 16 {0 0 0} 0 37 32 30 {0 0 0} 0 38 20 14 {0 1 0} 0 39 10 16 {0 0 0} 0 40 17 35 {0 0 0} 0 41 46 27 {-1 0 0} 0 42 32 48 {0 0 0} 0 43 24 30 {0 0 0} 0 44 46 62 {0 0 0} 0 45 7 21 {0 0 0} 0 46 7 5 {-1 0 0} 0 47 10 9 {0 0 0} 0 48 16 29 {0 0 0} 0 49 37 18 {0 0 0} 0 50 2 1 {0 0 0} 0 51 67 69 {0 0 0} 0 52 59 51 {0 0 0} 0 53 45 56 {0 0 0} 0 54 23 43 {0 0 0} 0 55 14 10 {0 -1 0} 0 56 52 69 {0 0 0} 0 57 36 32 {0 0 0} 0 58 36 51 {0 0 0} 0 59 5 28 {0 0 0} 0 60 21 32 {0 0 0} 0 61 57 58 {0 0 0} 0 62 4 23 {0 0 0} 0 63 0 9 {0 0 0} 0 64 60 56 {0 1 0} 0 65 56 34 {0 0 0} 0 66 42 40 {0 0 0} 0 67 34 21 {0 0 0} 0 68 26 21 {0 0 0} 0 69 50 54 {-1 0 0} 0 70 8 3 {1 0 0} 0 71 47 28 {0 0 0} 0 72 33 34 {0 0 0} 0 73 4 9 {0 0 0} 0 74 18 40 {0 0 0} 0 75 45 43 {-1 0 0} 0 76 62 61 {0 0 0} 0 77 16 0 {0 0 0} 0 78 46 42 {0 0 0} 0 79 24 28 {0 0 0} 0 80 7 3 {0 -1 0} 0 81 58 56 {1 0 0} 0 82 8 9 {0 0 0} 0 83 10 8 {0 0 0} 0 84 53 55 {0 0 0} 0 85 27 9 {0 0 0} 0 86 2 0 {0 0 0} 0 87 45 22 {0 -1 0} 0 88 4 15 {1 0 0} 0 89 52 50 {0 0 0} 0 90 37 55 {0 0 0} 0 91 30 36 {0 0 0} 0 92 8 12 {0 1 0} 0 93 17 4 {0 0 0} 0 94 34 35 {-1 0 0} 0 95 28 12 {0 0 0} 0 96 15 9 {-1 0 0} 0 97 51 55 {0 -1 0} 0 98 36 49 {0 0 0} 0 99 21 23 {-1 0 0} 0 100 6 0 {0 0 0} 0 101 45 62 {0 -1 0} 0 102 31 28 {0 1 0} 0 103 13 12 {0 0 0} 0 104 49 38 {0 0 0} 0 105 72 71 {0 0 0} 0 106 35 63 {0 0 0} 0 107 34 38 {0 0 0} 0 108 58 53 {0 -1 0} 0 109 48 52 {0 0 0} 0 110 18 20 {0 0 0} 0 111 2 11 {0 0 0} 0 112 39 27 {0 0 0} 0 113 23 34 {1 0 0} 0 114 62 60 {0 0 0} 0 115 7 1 {0 -1 0} 0 116 16 27 {0 0 0} 0 117 53 54 {0 0 0} 0 118 37 16 {0 0 0} 0 119 0 18 {0 0 0} 0 120 7 22 {0 -1 0} 0 121 59 48 {0 0 0} 0 122 57 50 {1 0 0} 0 123 37 35 {0 0 0} 0 124 58 43 {0 0 0} 0 125 51 53 {0 -1 0} 0 126 14 7 {0 0 0} 0 127 28 30 {0 0 0} 0 128 21 30 {0 0 0} 0 129 13 11 {0 0 0} 0 130 35 43 {0 0 0} 0 131 22 3 {0 0 0} 0 132 5 3 {1 -1 0} 0 133 13 30 {0 0 0} 0 134 72 70 {0 0 0} 0 135 54 33 {1 0 0} 0 136 50 56 {0 0 0} 0 137 49 56 {0 0 0} 0 138 64 70 {0 0 0} 0 139 54 52 {1 0 0} 0 140 36 37 {0 -1 0} 0 141 48 51 {0 0 0} 0 142 41 32 {0 0 0} 0 143 53 46 {1 0 0} 0 144 41 51 {0 0 0} 0 145 33 32 {0 0 0} 0 146 54 39 {0 0 0} 0 147 32 26 {0 0 0} 0 148 38 21 {0 0 0} 0 149 24 26 {0 0 0} 0 150 20 30 {0 1 0} 0 151 68 72 {0 0 0} 0 152 45 34 {0 0 0} 0 153 0 17 {0 0 0} 0 154 6 12 {0 0 0} 0 155 15 21 {0 0 0} 0 156 14 15 {0 0 0} 0 157 46 45 {0 1 0} 0 158 46 39 {-1 0 0} 0 159 36 47 {0 0 0} 0 160 33 27 {-1 0 0} 0 161 3 2 {0 0 0} 0 162 4 19 {0 0 0} 0 163 19 23 {0 0 0} 0 164 22 21 {0 1 0} 0 165 48 50 {0 0 0} 0 166 48 49 {0 0 0} 0 167 18 17 {0 0 0} 0 168 4 6 {0 0 0} 0 169 55 63 {0 0 0} 0 170 33 50 {0 0 0} 0 171 40 44 {0 0 0} 0 172 54 57 {0 0 0} 0 173 40 63 {0 0 0} 0 174 24 25 {0 0 0} 0 175 1 22 {0 0 0} 0 176 61 52 {0 0 0} 0 177 25 27 {-1 0 0} 0 178 43 34 {1 0 0} 0 179 55 49 {0 1 0} 0 180 30 14 {0 0 0} 0 181 52 46 {0 0 0} 0 182 19 15 {1 0 0} 0 183 19 34 {1 0 0} 0 184 58 59 {0 0 0} 0 185 57 35 {0 0 0} 0 186 47 46 {1 -1 0} 0 187 43 41 {0 0 0} 0 188 3 1 {0 0 0} 0 189 43 59 {0 0 0} 0 190 37 38 {0 1 0} 0 191 41 30 {0 0 0} 0 192 22 38 {0 1 0} 0 193 18 16 {0 0 0} 0 194 45 31 {-1 -1 0} 0 195 41 48 {0 0 0} 0 196 25 11 {0 0 0} 0 197 4 5 {0 0 0} 0 198 47 43 {0 0 0} 0 199 40 24 {0 0 0} 0 200 23 5 {0 0 0} 0 201 40 43 {0 0 0} 0 202 19 9 {0 0 0} 0 203 10 29 {0 0 0} 0 204 7 15 {0 0 0} 0 205 38 56 {0 0 0} 0 206 35 33 {1 0 0} 0 207 6 28 {0 0 0} 0 208 19 33 {1 0 0} 0 209 51 58 {0 0 0} 0 210 50 34 {0 0 0} 0 211 35 39 {0 0 0} 0 212 35 40 {0 0 0} 0 213 0 4 {0 0 0} 0 214 13 26 {0 0 0} 0 215 26 15 {0 0 0} 0 216 41 28 {0 0 0} 0 217 63 61 {0 0 0} 0 218 41 47 {0 0 0} 0 219 11 15 {0 0 0} 0 220 53 62 {1 0 0} 0 221 17 28 {0 0 0} 0 222 54 55 {0 0 0} 0 223 40 61 {0 0 0} 0 224 32 42 {0 0 0} 0 225 1 20 {0 0 0} 0 226 38 36 {0 0 0} 0 227 24 42 {0 0 0} 0 228 23 17 {0 0 0} 0 229 60 44 {0 0 0} 0 230 30 12 {0 0 0} 0 231 60 63 {0 0 0} 0 232 59 63 {0 0 0} 0 233 44 25 {0 0 0} 0 234 29 31 {0 0 0} 0 235 39 47 {0 1 0} 0 236 14 12 {0 0 0} 0 237 35 19 {0 0 0} 0 238 31 5 {0 1 0} 0 239 31 23 {0 1 0} 0 240 43 57 {0 0 0} 0 241 60 49 {0 1 0} 0 242 42 33 {0 0 0} 0 243 12 29 {0 -1 0} 0 244 42 52 {0 0 0} 0 245 29 36 {0 1 0} 0 246 3 11 {0 0 0} 0 247 26 33 {0 0 0} 0 248 55 60 {0 0 0} 0 249 33 39 {-1 0 0} 0 250 33 46 {0 0 0} 0 251 2 24 {0 0 0} 0 252 54 35 {0 0 0} 0 253 40 41 {0 0 0} 0 254 40 59 {0 0 0} 0 255 1 18 {0 0 0} 0 256 61 48 {0 0 0} 0 257 24 41 {0 0 0} 0 258 46 31 {-1 0 0} 0 259 52 62 {0 0 0} 0 260 47 53 {0 -1 0} 0 261 28 43 {0 0 0} 0 262 13 24 {0 0 0} 0 263 49 51 {0 0 0} 0 264 8 11 {1 0 0} 0 265 18 2 {0 0 0} 0 266 34 32 {0 0 0} 0 267 30 29 {0 -1 0} 0 268 55 39 {0 0 0} 0 269 25 26 {0 0 0} 0 270 47 58 {0 0 0} 0 271 10 1 {0 0 0} 0 272 5 6 {0 0 0} 0 273 16 39 {0 0 0} 0 274 62 58 {-1 1 0} 0 275 27 11 {1 0 0} 0 276 24 6 {0 0 0} 0 277 60 61 {0 0 0} 0 278 59 61 {0 0 0} 0 279 44 42 {0 0 0} 0 280 44 61 {0 0 0} 0 281 43 17 {0 0 0} 0 282 28 23 {0 0 0} 0 283 26 19 {-1 0 0} 0 284 65 68 {0 0 0} 0 285 0 1 {0 0 0} 0 286 50 49 {0 0 0} 0 287 19 17 {0 0 0} 0 288 47 29 {0 -1 0} 0 289 63 57 {0 0 0} 0 290 45 44 {0 -1 0} 0 291 23 45 {1 0 0} 0 292 32 38 {0 0 0} 0 293 16 9 {0 0 0} 0 294 7 4 {-1 0 0} 0 295 10 0 {0 0 0} 0 296 16 19 {0 0 0} 0 297 16 20 {0 0 0} 0 298 59 41 {0 0 0} 0 299 44 22 {0 0 0} 0 300 29 27 {0 0 0} 0 301 10 12 {0 1 0} 0 302 36 41 {0 0 0} 0 303 35 16 {0 0 0} 0 304 42 48 {0 0 0} 0 305 26 11 {0 0 0} 0 306 63 37 {0 0 0} 0 307 26 30 {0 0 0} 0 308 31 25 {1 0 0} 0 309 40 37 {0 0 0} 0 310 39 37 {0 0 0} 0 311 17 24 {0 0 0} 0 312 24 18 {0 0 0} 0 313 36 20 {0 -1 0} 0 314 7 23 {-1 0 0} 0 315 15 13 {0 0 0} 0 316 62 56 {0 1 0} 0 317 8 5 {0 1 0} 0 318 3 25 {0 0 0} 0 319 29 8 {0 0 0} 0 320 40 17 {0 0 0} 0 321 25 42 {0 0 0} 0 322 3 31 {-1 0 0} 0 323 20 21 {0 1 0} 0 324 58 45 {1 0 0} 0 325 37 44 {0 0 0} 0 326 27 26 {1 0 0} 0 327 22 25 {0 0 0} 0 328 52 53 {-1 0 0} 0 329 20 38 {0 1 0} 0 330 60 37 {0 0 0} 0 331 44 18 {0 0 0} 0 332 66 69 {0 0 0} 0 333 42 26 {0 0 0} 0 334 12 5 {0 0 0} 0 335 39 53 {0 0 0} 0 336 8 31 {0 0 0} 0 337 61 42 {0 0 0} 0 338 57 56 {1 0 0} 0 339 27 31 {0 0 0} 0 340 29 28 {0 1 0} 0 341 18 25 {0 0 0} 0 342 10 20 {0 0 0} 0 343 47 51 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end} job.status running job.started {2024-09-16 07:22:14} job.pid 17151 job.status running job.status {held (running)}