job.id 593 job.name {Pt64SO4H4 (P1) ~ M564-neb0_image02_iter63_CONTCAR.cif -- File D:/Documents/Theuns/Medea-berekeninge} job.description { } job.status pending job.submitted {2024-09-27 07:05:19} 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 ::system836 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 M564-neb1_max1_image03_iter9_CONTCAR.cif @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 {} {0.660792 0.663079 0.000689} Pt1 1.0 1 -1 78 {} {0.411023 0.913069 0.000518} Pt2 1.0 1 -1 78 {} {0.410997 0.663149 0.000706} Pt3 1.0 1 -1 78 {} {0.160801 0.913131 0.000897} Pt4 1.0 1 -1 78 {} {0.910777 0.412944 0.000732} Pt5 1.0 1 -1 78 {} {0.911157 0.16274 0.001041} Pt6 1.0 1 -1 78 {} {0.66107 0.412933 0.000799} Pt7 1.0 1 -1 78 {} {0.161066 0.163016 0.00074} Pt8 1.0 1 -1 78 {} {0.910826 0.913053 0.001035} Pt9 1.0 1 -1 78 {} {0.910556 0.663204 0.000572} Pt10 1.0 1 -1 78 {} {0.660791 0.912979 0.00075} Pt11 1.0 1 -1 78 {} {0.160791 0.663133 0.000563} Pt12 1.0 1 -1 78 {} {0.661056 0.162698 0.000911} Pt13 1.0 1 -1 78 {} {0.411183 0.4128 0.000694} Pt14 1.0 1 -1 78 {} {0.411052 0.162828 0.00091} Pt15 1.0 1 -1 78 {} {0.160974 0.412834 0.000623} Pt16 1.0 1 -1 78 {} {0.744399 0.745891 0.079779} Pt17 1.0 1 -1 78 {} {0.744785 0.495559 0.079779} Pt18 1.0 1 -1 78 {} {0.494528 0.74619 0.079654} Pt19 1.0 1 -1 78 {} {0.994434 0.495805 0.079432} Pt20 1.0 1 -1 78 {} {0.494648 0.995771 0.079954} Pt21 1.0 1 -1 78 {} {0.244892 0.246041 0.079941} Pt22 1.0 1 -1 78 {} {0.244664 0.996339 0.079661} Pt23 1.0 1 -1 78 {} {0.995118 0.245578 0.079924} Pt24 1.0 1 -1 78 {} {0.494727 0.495748 0.079555} Pt25 1.0 1 -1 78 {} {0.24433 0.745902 0.079574} Pt26 1.0 1 -1 78 {} {0.244629 0.495603 0.079394} Pt27 1.0 1 -1 78 {} {0.994527 0.745687 0.079704} Pt28 1.0 1 -1 78 {} {0.744987 0.24534 0.079886} Pt29 1.0 1 -1 78 {} {0.744393 0.995774 0.080071} Pt30 1.0 1 -1 78 {} {0.494629 0.245736 0.079937} Pt31 1.0 1 -1 78 {} {0.994861 0.995315 0.080308} Pt32 1.0 1 -1 78 {} {0.328506 0.328503 0.157567} Pt33 1.0 1 -1 78 {} {0.077818 0.578371 0.156727} Pt34 1.0 1 -1 78 {} {0.077985 0.32838 0.157484} Pt35 1.0 1 -1 78 {} {0.827974 0.57816 0.157299} Pt36 1.0 1 -1 78 {} {0.578089 0.07875 0.157903} Pt37 1.0 1 -1 78 {} {0.577998 0.828774 0.157709} Pt38 1.0 1 -1 78 {} {0.327887 0.079131 0.157761} Pt39 1.0 1 -1 78 {} {0.827743 0.829353 0.157526} Pt40 1.0 1 -1 78 {} {0.578809 0.578459 0.15712} Pt41 1.0 1 -1 78 {} {0.579365 0.328139 0.157255} Pt42 1.0 1 -1 78 {} {0.328184 0.57886 0.156694} Pt43 1.0 1 -1 78 {} {0.829167 0.327497 0.15757} Pt44 1.0 1 -1 78 {} {0.327135 0.830545 0.156978} Pt45 1.0 1 -1 78 {} {0.078004 0.078786 0.157905} Pt46 1.0 1 -1 78 {} {0.078216 0.828477 0.157891} Pt47 1.0 1 -1 78 {} {0.828478 0.078402 0.158008} Pt48 1.0 1 -1 78 {} {0.412401 0.41034 0.235332} Pt49 1.0 1 -1 78 {} {0.411644 0.160651 0.237072} Pt50 1.0 1 -1 78 {} {0.15983 0.410803 0.235664} Pt51 1.0 1 -1 78 {} {0.661942 0.161105 0.237055} Pt52 1.0 1 -1 78 {} {0.161303 0.661848 0.235498} Pt53 1.0 1 -1 78 {} {0.910981 0.91184 0.237232} Pt54 1.0 1 -1 78 {} {0.909504 0.662448 0.235516} Pt55 1.0 1 -1 78 {} {0.661205 0.911849 0.237076} Pt56 1.0 1 -1 78 {} {0.161215 0.161083 0.237074} Pt57 1.0 1 -1 78 {} {0.910963 0.411443 0.236791} Pt58 1.0 1 -1 78 {} {0.911584 0.161275 0.237306} Pt59 1.0 1 -1 78 {} {0.663028 0.41126 0.236338} Pt60 1.0 1 -1 78 {} {0.411346 0.912367 0.2369} Pt61 1.0 1 -1 78 {} {0.411905 0.664278 0.234667} Pt62 1.0 1 -1 78 {} {0.161443 0.912328 0.237033} Pt63 1.0 1 -1 78 {} {0.661499 0.662026 0.23684} Pt64 1.0 1 -1 1 {} {0.553925 0.387959 0.324126} H1 1.0 1 -1 1 {} {0.453847 0.564334 0.299006} H2 1.0 1 -1 1 {} {0.249985 0.503559 0.329067} H3 1.0 1 -1 1 {} {0.103059 0.643478 0.328175} H4 1.0 1 -1 8 {} {0.438832 0.512926 0.328425} O1 1.0 1 -1 8 {} {0.150347 0.544286 0.318204} O2 1.0 1 -1 8 {} {0.61033 0.354873 0.371657} O3 1.0 1 -1 8 {} {0.320148 0.492522 0.393442} O4 1.0 1 -1 16 {} {0.473078 0.446982 0.402155} S1 1.0 1 -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} {11.086899 11.086899 29.052412 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.5434495 9.60153618319 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520750003396 0.104150000679 0} {0 0 0.0344205500046}} @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 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 7 5 0 0 21 7 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 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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 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 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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 5 {0 1 0} 0 236 31 23 {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} initialimage4 {@Title M564-neb1_max1_image04_iter9_CONTCAR.cif @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 {} {0.660741 0.663055 0.000707} Pt1 1.0 1 -1 78 {} {0.41097 0.913073 0.00054} Pt2 1.0 1 -1 78 {} {0.410944 0.663141 0.000759} Pt3 1.0 1 -1 78 {} {0.160769 0.913103 0.000968} Pt4 1.0 1 -1 78 {} {0.910698 0.412929 0.000742} Pt5 1.0 1 -1 78 {} {0.911093 0.162722 0.001064} Pt6 1.0 1 -1 78 {} {0.661008 0.412934 0.00084} Pt7 1.0 1 -1 78 {} {0.160997 0.162966 0.000708} Pt8 1.0 1 -1 78 {} {0.910798 0.913045 0.00111} Pt9 1.0 1 -1 78 {} {0.910509 0.663209 0.000598} Pt10 1.0 1 -1 78 {} {0.66072 0.912993 0.00078} Pt11 1.0 1 -1 78 {} {0.160766 0.663126 0.000624} Pt12 1.0 1 -1 78 {} {0.660998 0.162719 0.000935} Pt13 1.0 1 -1 78 {} {0.41114 0.412808 0.000743} Pt14 1.0 1 -1 78 {} {0.411018 0.162807 0.000891} Pt15 1.0 1 -1 78 {} {0.160915 0.412844 0.0006} Pt16 1.0 1 -1 78 {} {0.744334 0.745853 0.079787} Pt17 1.0 1 -1 78 {} {0.744686 0.495495 0.079829} Pt18 1.0 1 -1 78 {} {0.494448 0.746155 0.07969} Pt19 1.0 1 -1 78 {} {0.994346 0.495748 0.079406} Pt20 1.0 1 -1 78 {} {0.49457 0.995735 0.079971} Pt21 1.0 1 -1 78 {} {0.244756 0.245888 0.079844} Pt22 1.0 1 -1 78 {} {0.244626 0.996222 0.079696} Pt23 1.0 1 -1 78 {} {0.995003 0.245415 0.079909} Pt24 1.0 1 -1 78 {} {0.494642 0.495729 0.079637} Pt25 1.0 1 -1 78 {} {0.244285 0.745817 0.079687} Pt26 1.0 1 -1 78 {} {0.244561 0.495545 0.079421} Pt27 1.0 1 -1 78 {} {0.994524 0.745621 0.079783} Pt28 1.0 1 -1 78 {} {0.744968 0.245245 0.079935} Pt29 1.0 1 -1 78 {} {0.744361 0.995707 0.080105} Pt30 1.0 1 -1 78 {} {0.494606 0.245652 0.079942} Pt31 1.0 1 -1 78 {} {0.994889 0.995096 0.0804} Pt32 1.0 1 -1 78 {} {0.328487 0.328251 0.157472} Pt33 1.0 1 -1 78 {} {0.077793 0.578189 0.156743} Pt34 1.0 1 -1 78 {} {0.077758 0.328178 0.157361} Pt35 1.0 1 -1 78 {} {0.827892 0.578038 0.157287} Pt36 1.0 1 -1 78 {} {0.578113 0.078661 0.157909} Pt37 1.0 1 -1 78 {} {0.577965 0.828632 0.157722} Pt38 1.0 1 -1 78 {} {0.327824 0.078977 0.157738} Pt39 1.0 1 -1 78 {} {0.827702 0.829223 0.157564} Pt40 1.0 1 -1 78 {} {0.578689 0.5783 0.157221} Pt41 1.0 1 -1 78 {} {0.579341 0.328031 0.157338} Pt42 1.0 1 -1 78 {} {0.32808 0.578612 0.156844} Pt43 1.0 1 -1 78 {} {0.828917 0.327437 0.157659} Pt44 1.0 1 -1 78 {} {0.327199 0.830223 0.157088} Pt45 1.0 1 -1 78 {} {0.077924 0.078528 0.157923} Pt46 1.0 1 -1 78 {} {0.078367 0.827974 0.158121} Pt47 1.0 1 -1 78 {} {0.828474 0.078207 0.158061} Pt48 1.0 1 -1 78 {} {0.412715 0.409846 0.235503} Pt49 1.0 1 -1 78 {} {0.411651 0.160478 0.237023} Pt50 1.0 1 -1 78 {} {0.160058 0.410039 0.235416} Pt51 1.0 1 -1 78 {} {0.661914 0.160905 0.237145} Pt52 1.0 1 -1 78 {} {0.161459 0.661012 0.235888} Pt53 1.0 1 -1 78 {} {0.910933 0.911595 0.237286} Pt54 1.0 1 -1 78 {} {0.909438 0.66212 0.235483} Pt55 1.0 1 -1 78 {} {0.661147 0.911662 0.237074} Pt56 1.0 1 -1 78 {} {0.161168 0.160803 0.237017} Pt57 1.0 1 -1 78 {} {0.910845 0.411212 0.236768} Pt58 1.0 1 -1 78 {} {0.91149 0.161097 0.237334} Pt59 1.0 1 -1 78 {} {0.662643 0.411065 0.236684} Pt60 1.0 1 -1 78 {} {0.411332 0.912038 0.236903} Pt61 1.0 1 -1 78 {} {0.411938 0.663559 0.234955} Pt62 1.0 1 -1 78 {} {0.161464 0.91202 0.237099} Pt63 1.0 1 -1 78 {} {0.661405 0.661787 0.236848} Pt64 1.0 1 -1 1 {} {0.566412 0.373848 0.326967} H1 1.0 1 -1 1 {} {0.45714 0.558674 0.299613} H2 1.0 1 -1 1 {} {0.24813 0.50462 0.33005} H3 1.0 1 -1 1 {} {0.102921 0.645993 0.329354} H4 1.0 1 -1 8 {} {0.428533 0.53722 0.333389} O1 1.0 1 -1 8 {} {0.150663 0.549701 0.316954} O2 1.0 1 -1 8 {} {0.608018 0.348432 0.367796} O3 1.0 1 -1 8 {} {0.325898 0.479014 0.392244} O4 1.0 1 -1 16 {} {0.468637 0.463724 0.395287} S1 1.0 1 -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} {11.086899 11.086899 29.052412 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.5434495 9.60153618319 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520750003396 0.104150000679 0} {0 0 0.0344205500046}} @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 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 7 5 0 0 21 7 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 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 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 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 5 {-1 0 0} 0 46 7 21 {0 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 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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 5 {0 1 0} 0 236 31 23 {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} initialimage1 {@Title M564-neb1_max1_image01_iter9_CONTCAR.cif @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 {} {0.660945 0.66315 0.000636} Pt1 1.0 1 -1 78 {} {0.411154 0.913081 0.000449} Pt2 1.0 1 -1 78 {} {0.411139 0.663174 0.000565} Pt3 1.0 1 -1 78 {} {0.160884 0.913218 0.000694} Pt4 1.0 1 -1 78 {} {0.911012 0.412965 0.000703} Pt5 1.0 1 -1 78 {} {0.91134 0.162791 0.000976} Pt6 1.0 1 -1 78 {} {0.661248 0.412931 0.000685} Pt7 1.0 1 -1 78 {} {0.161256 0.163159 0.000815} Pt8 1.0 1 -1 78 {} {0.910909 0.913082 0.000818} Pt9 1.0 1 -1 78 {} {0.91068 0.663189 0.000499} Pt10 1.0 1 -1 78 {} {0.660991 0.912933 0.00067} Pt11 1.0 1 -1 78 {} {0.160848 0.663162 0.000392} Pt12 1.0 1 -1 78 {} {0.661225 0.162629 0.00084} Pt13 1.0 1 -1 78 {} {0.411299 0.41278 0.000553} Pt14 1.0 1 -1 78 {} {0.411151 0.162886 0.000967} Pt15 1.0 1 -1 78 {} {0.161129 0.412809 0.000693} Pt16 1.0 1 -1 78 {} {0.744575 0.745992 0.079757} Pt17 1.0 1 -1 78 {} {0.745064 0.495749 0.079642} Pt18 1.0 1 -1 78 {} {0.494735 0.74632 0.079552} Pt19 1.0 1 -1 78 {} {0.994679 0.49596 0.079504} Pt20 1.0 1 -1 78 {} {0.494853 0.995876 0.079903} Pt21 1.0 1 -1 78 {} {0.24527 0.246449 0.080225} Pt22 1.0 1 -1 78 {} {0.244763 0.996704 0.079547} Pt23 1.0 1 -1 78 {} {0.995467 0.245995 0.079952} Pt24 1.0 1 -1 78 {} {0.494992 0.495788 0.07933} Pt25 1.0 1 -1 78 {} {0.244439 0.746167 0.079253} Pt26 1.0 1 -1 78 {} {0.244858 0.495758 0.079325} Pt27 1.0 1 -1 78 {} {0.994532 0.745878 0.079483} Pt28 1.0 1 -1 78 {} {0.745069 0.245582 0.079741} Pt29 1.0 1 -1 78 {} {0.744474 0.995958 0.079975} Pt30 1.0 1 -1 78 {} {0.494689 0.245991 0.079925} Pt31 1.0 1 -1 78 {} {0.994778 0.995934 0.080044} Pt32 1.0 1 -1 78 {} {0.328673 0.329326 0.157914} Pt33 1.0 1 -1 78 {} {0.077889 0.578868 0.156695} Pt34 1.0 1 -1 78 {} {0.078603 0.32895 0.15781} Pt35 1.0 1 -1 78 {} {0.828223 0.578477 0.157327} Pt36 1.0 1 -1 78 {} {0.578028 0.079 0.157883} Pt37 1.0 1 -1 78 {} {0.578089 0.829157 0.157666} Pt38 1.0 1 -1 78 {} {0.32806 0.079564 0.15782} Pt39 1.0 1 -1 78 {} {0.827883 0.829722 0.157414} Pt40 1.0 1 -1 78 {} {0.5791 0.578909 0.156866} Pt41 1.0 1 -1 78 {} {0.579448 0.32841 0.156985} Pt42 1.0 1 -1 78 {} {0.328455 0.579605 0.156289} Pt43 1.0 1 -1 78 {} {0.829909 0.327628 0.157303} Pt44 1.0 1 -1 78 {} {0.326913 0.831449 0.156665} Pt45 1.0 1 -1 78 {} {0.078233 0.079512 0.157854} Pt46 1.0 1 -1 78 {} {0.077811 0.829859 0.157255} Pt47 1.0 1 -1 78 {} {0.828498 0.078958 0.157849} Pt48 1.0 1 -1 78 {} {0.411636 0.411756 0.235018} Pt49 1.0 1 -1 78 {} {0.411622 0.161071 0.237214} Pt50 1.0 1 -1 78 {} {0.15911 0.412794 0.236362} Pt51 1.0 1 -1 78 {} {0.662102 0.161524 0.236769} Pt52 1.0 1 -1 78 {} {0.160806 0.66419 0.234549} Pt53 1.0 1 -1 78 {} {0.911089 0.912559 0.237072} Pt54 1.0 1 -1 78 {} {0.909693 0.66335 0.235621} Pt55 1.0 1 -1 78 {} {0.661371 0.912375 0.237079} Pt56 1.0 1 -1 78 {} {0.161355 0.161878 0.237241} Pt57 1.0 1 -1 78 {} {0.911283 0.412091 0.236853} Pt58 1.0 1 -1 78 {} {0.911835 0.161799 0.23723} Pt59 1.0 1 -1 78 {} {0.664238 0.41194 0.235354} Pt60 1.0 1 -1 78 {} {0.411393 0.913243 0.236887} Pt61 1.0 1 -1 78 {} {0.412036 0.666142 0.23417} Pt62 1.0 1 -1 78 {} {0.16142 0.913196 0.236833} Pt63 1.0 1 -1 78 {} {0.661756 0.662694 0.236823} Pt64 1.0 1 -1 1 {} {0.542062 0.399979 0.319912} H1 1.0 1 -1 1 {} {0.449968 0.56224 0.302931} H2 1.0 1 -1 1 {} {0.252522 0.500184 0.326305} H3 1.0 1 -1 1 {} {0.103915 0.634217 0.324767} H4 1.0 1 -1 8 {} {0.44727 0.477652 0.318984} O1 1.0 1 -1 8 {} {0.152052 0.531533 0.322125} O2 1.0 1 -1 8 {} {0.598579 0.387949 0.380696} O3 1.0 1 -1 8 {} {0.326599 0.522319 0.399296} O4 1.0 1 -1 16 {} {0.472194 0.406211 0.405981} S1 1.0 1 -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} {11.086899 11.086899 29.052412 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.5434495 9.60153618319 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520750003396 0.104150000679 0} {0 0 0.0344205500046}} @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 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 7 5 0 0 21 7 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 39 0 0 46 45 0 0 47 36 0 0 33 27 0 0 3 2 0 0 19 4 0 0 23 19 0 0 68 64 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 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 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 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 5 {-1 0 0} 0 46 7 21 {0 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 39 {-1 0 0} 0 155 46 45 {0 1 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 64 68 {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 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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 5 {0 1 0} 0 237 31 23 {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 46 {0 0 0} 0 248 33 39 {-1 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} initialimage5 {@Title M564-neb1_max1_image05_iter9_CONTCAR.cif @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 {} {0.660662 0.663022 0.000731} Pt1 1.0 1 -1 78 {} {0.410894 0.91307 0.000576} Pt2 1.0 1 -1 78 {} {0.410873 0.663125 0.000835} Pt3 1.0 1 -1 78 {} {0.160721 0.913062 0.00107} Pt4 1.0 1 -1 78 {} {0.910582 0.412907 0.000751} Pt5 1.0 1 -1 78 {} {0.911 0.162694 0.001094} Pt6 1.0 1 -1 78 {} {0.66092 0.412934 0.000897} Pt7 1.0 1 -1 78 {} {0.160895 0.162895 0.000662} Pt8 1.0 1 -1 78 {} {0.910755 0.913034 0.001217} Pt9 1.0 1 -1 78 {} {0.910438 0.66322 0.000636} Pt10 1.0 1 -1 78 {} {0.660619 0.913011 0.00082} Pt11 1.0 1 -1 78 {} {0.160726 0.66312 0.00071} Pt12 1.0 1 -1 78 {} {0.660916 0.162746 0.000969} Pt13 1.0 1 -1 78 {} {0.411085 0.412819 0.00081} Pt14 1.0 1 -1 78 {} {0.410965 0.162778 0.000867} Pt15 1.0 1 -1 78 {} {0.160827 0.412854 0.000565} Pt16 1.0 1 -1 78 {} {0.744246 0.745793 0.079801} Pt17 1.0 1 -1 78 {} {0.74456 0.495394 0.079892} Pt18 1.0 1 -1 78 {} {0.49435 0.746086 0.079743} Pt19 1.0 1 -1 78 {} {0.994223 0.495661 0.079366} Pt20 1.0 1 -1 78 {} {0.49447 0.995683 0.079995} Pt21 1.0 1 -1 78 {} {0.244561 0.245698 0.07971} Pt22 1.0 1 -1 78 {} {0.244564 0.996046 0.079746} Pt23 1.0 1 -1 78 {} {0.994816 0.245193 0.079891} Pt24 1.0 1 -1 78 {} {0.49451 0.495694 0.079754} Pt25 1.0 1 -1 78 {} {0.244217 0.745683 0.079854} Pt26 1.0 1 -1 78 {} {0.244455 0.49546 0.079457} Pt27 1.0 1 -1 78 {} {0.994519 0.745522 0.079898} Pt28 1.0 1 -1 78 {} {0.744929 0.245117 0.080004} Pt29 1.0 1 -1 78 {} {0.744317 0.995608 0.080154} Pt30 1.0 1 -1 78 {} {0.494576 0.245538 0.079951} Pt31 1.0 1 -1 78 {} {0.994921 0.994792 0.08053} Pt32 1.0 1 -1 78 {} {0.328473 0.32787 0.157339} Pt33 1.0 1 -1 78 {} {0.077759 0.577925 0.156771} Pt34 1.0 1 -1 78 {} {0.077434 0.327889 0.157186} Pt35 1.0 1 -1 78 {} {0.827769 0.577869 0.15727} Pt36 1.0 1 -1 78 {} {0.578139 0.078525 0.157915} Pt37 1.0 1 -1 78 {} {0.577913 0.828437 0.15774} Pt38 1.0 1 -1 78 {} {0.327729 0.078753 0.157707} Pt39 1.0 1 -1 78 {} {0.827635 0.829041 0.157619} Pt40 1.0 1 -1 78 {} {0.578538 0.578067 0.157346} Pt41 1.0 1 -1 78 {} {0.579297 0.327885 0.157455} Pt42 1.0 1 -1 78 {} {0.327933 0.578258 0.157048} Pt43 1.0 1 -1 78 {} {0.828576 0.327338 0.157779} Pt44 1.0 1 -1 78 {} {0.327269 0.829806 0.15724} Pt45 1.0 1 -1 78 {} {0.077814 0.07815 0.15795} Pt46 1.0 1 -1 78 {} {0.078581 0.827262 0.158446} Pt47 1.0 1 -1 78 {} {0.828479 0.077921 0.158135} Pt48 1.0 1 -1 78 {} {0.413038 0.409232 0.235677} Pt49 1.0 1 -1 78 {} {0.411675 0.160209 0.236956} Pt50 1.0 1 -1 78 {} {0.16037 0.408985 0.235079} Pt51 1.0 1 -1 78 {} {0.661894 0.160596 0.237232} Pt52 1.0 1 -1 78 {} {0.161693 0.659904 0.236399} Pt53 1.0 1 -1 78 {} {0.910866 0.911242 0.237366} Pt54 1.0 1 -1 78 {} {0.909356 0.661646 0.23544} Pt55 1.0 1 -1 78 {} {0.661065 0.911391 0.237074} Pt56 1.0 1 -1 78 {} {0.161101 0.160396 0.236935} Pt57 1.0 1 -1 78 {} {0.91068 0.41088 0.236737} Pt58 1.0 1 -1 78 {} {0.911351 0.160835 0.237378} Pt59 1.0 1 -1 78 {} {0.662223 0.410828 0.237026} Pt60 1.0 1 -1 78 {} {0.411303 0.911553 0.236907} Pt61 1.0 1 -1 78 {} {0.41197 0.662681 0.235204} Pt62 1.0 1 -1 78 {} {0.161514 0.91156 0.237201} Pt63 1.0 1 -1 78 {} {0.661243 0.66143 0.236864} Pt64 1.0 1 -1 1 {} {0.576385 0.361876 0.329173} H1 1.0 1 -1 1 {} {0.458304 0.550784 0.302333} H2 1.0 1 -1 1 {} {0.244885 0.506316 0.331172} H3 1.0 1 -1 1 {} {0.102818 0.649211 0.330796} H4 1.0 1 -1 8 {} {0.426154 0.562399 0.337953} O1 1.0 1 -1 8 {} {0.15157 0.557429 0.315726} O2 1.0 1 -1 8 {} {0.602244 0.347437 0.363624} O3 1.0 1 -1 8 {} {0.333301 0.466449 0.389676} O4 1.0 1 -1 16 {} {0.464708 0.473793 0.387954} S1 1.0 1 -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} {11.086899 11.086899 29.052412 90 90 60.000004} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.54344882969 9.6015365702 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520749919437 0.104149996481 0} {0 0 0.0344205500046}} @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 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 7 5 0 0 21 7 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 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 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 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 5 {-1 0 0} 0 46 7 21 {0 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 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0} 0 227 23 17 {0 0 0} 0 228 60 44 {0 0 0} 0 229 30 12 {0 0 0} 0 230 60 63 {0 0 0} 0 231 59 63 {0 0 0} 0 232 44 25 {0 0 0} 0 233 29 31 {0 0 0} 0 234 39 47 {0 1 0} 0 235 14 12 {0 0 0} 0 236 35 19 {0 0 0} 0 237 31 5 {0 1 0} 0 238 31 23 {0 1 0} 0 239 43 57 {0 0 0} 0 240 60 49 {0 1 0} 0 241 42 33 {0 0 0} 0 242 12 29 {0 -1 0} 0 243 42 52 {0 0 0} 0 244 29 36 {0 1 0} 0 245 3 11 {0 0 0} 0 246 26 33 {0 0 0} 0 247 55 60 {0 0 0} 0 248 33 39 {-1 0 0} 0 249 33 46 {0 0 0} 0 250 2 24 {0 0 0} 0 251 54 35 {0 0 0} 0 252 40 41 {0 0 0} 0 253 40 59 {0 0 0} 0 254 1 18 {0 0 0} 0 255 61 48 {0 0 0} 0 256 24 41 {0 0 0} 0 257 46 31 {-1 0 0} 0 258 52 62 {0 0 0} 0 259 47 53 {0 -1 0} 0 260 28 43 {0 0 0} 0 261 13 24 {0 0 0} 0 262 49 51 {0 0 0} 0 263 8 11 {1 0 0} 0 264 18 2 {0 0 0} 0 265 34 32 {0 0 0} 0 266 30 29 {0 -1 0} 0 267 55 39 {0 0 0} 0 268 25 26 {0 0 0} 0 269 47 58 {0 0 0} 0 270 10 1 {0 0 0} 0 271 5 6 {0 0 0} 0 272 16 39 {0 0 0} 0 273 62 58 {-1 1 0} 0 274 27 11 {1 0 0} 0 275 24 6 {0 0 0} 0 276 60 61 {0 0 0} 0 277 59 61 {0 0 0} 0 278 44 42 {0 0 0} 0 279 44 61 {0 0 0} 0 280 43 17 {0 0 0} 0 281 28 23 {0 0 0} 0 282 26 19 {-1 0 0} 0 283 65 68 {0 0 0} 0 284 0 1 {0 0 0} 0 285 50 49 {0 0 0} 0 286 19 17 {0 0 0} 0 287 47 29 {0 -1 0} 0 288 63 57 {0 0 0} 0 289 45 44 {0 -1 0} 0 290 23 45 {1 0 0} 0 291 32 38 {0 0 0} 0 292 16 9 {0 0 0} 0 293 7 4 {-1 0 0} 0 294 10 0 {0 0 0} 0 295 16 20 {0 0 0} 0 296 16 19 {0 0 0} 0 297 59 41 {0 0 0} 0 298 44 22 {0 0 0} 0 299 29 27 {0 0 0} 0 300 10 12 {0 1 0} 0 301 36 41 {0 0 0} 0 302 35 16 {0 0 0} 0 303 42 48 {0 0 0} 0 304 26 11 {0 0 0} 0 305 63 37 {0 0 0} 0 306 26 30 {0 0 0} 0 307 31 25 {1 0 0} 0 308 40 37 {0 0 0} 0 309 39 37 {0 0 0} 0 310 17 24 {0 0 0} 0 311 24 18 {0 0 0} 0 312 36 20 {0 -1 0} 0 313 7 23 {-1 0 0} 0 314 15 13 {0 0 0} 0 315 62 56 {0 1 0} 0 316 8 5 {0 1 0} 0 317 3 25 {0 0 0} 0 318 29 8 {0 0 0} 0 319 40 17 {0 0 0} 0 320 25 42 {0 0 0} 0 321 3 31 {-1 0 0} 0 322 20 21 {0 1 0} 0 323 58 45 {1 0 0} 0 324 37 44 {0 0 0} 0 325 27 26 {1 0 0} 0 326 22 25 {0 0 0} 0 327 52 53 {-1 0 0} 0 328 20 38 {0 1 0} 0 329 60 37 {0 0 0} 0 330 44 18 {0 0 0} 0 331 66 69 {0 0 0} 0 332 42 26 {0 0 0} 0 333 12 5 {0 0 0} 0 334 39 53 {0 0 0} 0 335 8 31 {0 0 0} 0 336 61 42 {0 0 0} 0 337 57 56 {1 0 0} 0 338 27 31 {0 0 0} 0 339 29 28 {0 1 0} 0 340 18 25 {0 0 0} 0 341 10 20 {0 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} initialimage2 {@Title M564-neb1_max1_image02_iter9_CONTCAR.cif @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 {} {0.66085 0.663108 0.000668} Pt1 1.0 1 -1 78 {} {0.411074 0.91307 0.000492} Pt2 1.0 1 -1 78 {} {0.411052 0.663157 0.000652} Pt3 1.0 1 -1 78 {} {0.160833 0.913162 0.00082} Pt4 1.0 1 -1 78 {} {0.910866 0.412952 0.00072} Pt5 1.0 1 -1 78 {} {0.911225 0.16276 0.001016} Pt6 1.0 1 -1 78 {} {0.661137 0.412932 0.000756} Pt7 1.0 1 -1 78 {} {0.161138 0.163074 0.000772} Pt8 1.0 1 -1 78 {} {0.910858 0.913064 0.000953} Pt9 1.0 1 -1 78 {} {0.910601 0.6632 0.000544} Pt10 1.0 1 -1 78 {} {0.660868 0.912959 0.000719} Pt11 1.0 1 -1 78 {} {0.160813 0.663143 0.000499} Pt12 1.0 1 -1 78 {} {0.661119 0.162672 0.000885} Pt13 1.0 1 -1 78 {} {0.411228 0.412792 0.00064} Pt14 1.0 1 -1 78 {} {0.411087 0.162852 0.000933} Pt15 1.0 1 -1 78 {} {0.161033 0.412823 0.000649} Pt16 1.0 1 -1 78 {} {0.744467 0.745928 0.079772} Pt17 1.0 1 -1 78 {} {0.744896 0.49563 0.079724} Pt18 1.0 1 -1 78 {} {0.494612 0.746235 0.079616} Pt19 1.0 1 -1 78 {} {0.994527 0.495862 0.079459} Pt20 1.0 1 -1 78 {} {0.494729 0.995809 0.079934} Pt21 1.0 1 -1 78 {} {0.24504 0.246205 0.08005} Pt22 1.0 1 -1 78 {} {0.2447 0.996475 0.079616} Pt23 1.0 1 -1 78 {} {0.995241 0.245743 0.079936} Pt24 1.0 1 -1 78 {} {0.494824 0.495762 0.079468} Pt25 1.0 1 -1 78 {} {0.244371 0.746001 0.079455} Pt26 1.0 1 -1 78 {} {0.244713 0.495663 0.079366} Pt27 1.0 1 -1 78 {} {0.994527 0.745761 0.07962} Pt28 1.0 1 -1 78 {} {0.745013 0.245436 0.079833} Pt29 1.0 1 -1 78 {} {0.744425 0.995842 0.080035} Pt30 1.0 1 -1 78 {} {0.494654 0.245835 0.079932} Pt31 1.0 1 -1 78 {} {0.994829 0.995551 0.080207} Pt32 1.0 1 -1 78 {} {0.328563 0.328796 0.157686} Pt33 1.0 1 -1 78 {} {0.077845 0.57856 0.156715} Pt34 1.0 1 -1 78 {} {0.078223 0.328596 0.157611} Pt35 1.0 1 -1 78 {} {0.828064 0.578284 0.15731} Pt36 1.0 1 -1 78 {} {0.578066 0.078842 0.157896} Pt37 1.0 1 -1 78 {} {0.57803 0.828924 0.157692} Pt38 1.0 1 -1 78 {} {0.327954 0.079295 0.157785} Pt39 1.0 1 -1 78 {} {0.827793 0.829496 0.157484} Pt40 1.0 1 -1 78 {} {0.578929 0.578626 0.15702} Pt41 1.0 1 -1 78 {} {0.579381 0.328248 0.157153} Pt42 1.0 1 -1 78 {} {0.328293 0.579136 0.156534} Pt43 1.0 1 -1 78 {} {0.829455 0.327542 0.157468} Pt44 1.0 1 -1 78 {} {0.327044 0.830906 0.156859} Pt45 1.0 1 -1 78 {} {0.078092 0.07906 0.157885} Pt46 1.0 1 -1 78 {} {0.078057 0.829011 0.157646} Pt47 1.0 1 -1 78 {} {0.828485 0.078611 0.157948} Pt48 1.0 1 -1 78 {} {0.412047 0.410964 0.235203} Pt49 1.0 1 -1 78 {} {0.411639 0.160814 0.237128} Pt50 1.0 1 -1 78 {} {0.159559 0.41159 0.235931} Pt51 1.0 1 -1 78 {} {0.661996 0.161279 0.236946} Pt52 1.0 1 -1 78 {} {0.161116 0.66277 0.235105} Pt53 1.0 1 -1 78 {} {0.91103 0.912105 0.237171} Pt54 1.0 1 -1 78 {} {0.909579 0.662791 0.235555} Pt55 1.0 1 -1 78 {} {0.661268 0.912049 0.237077} Pt56 1.0 1 -1 78 {} {0.161267 0.161383 0.237137} Pt57 1.0 1 -1 78 {} {0.911084 0.411691 0.236813} Pt58 1.0 1 -1 78 {} {0.911681 0.161473 0.237277} Pt59 1.0 1 -1 78 {} {0.663483 0.41153 0.235939} Pt60 1.0 1 -1 78 {} {0.411361 0.912699 0.236895} Pt61 1.0 1 -1 78 {} {0.411967 0.664961 0.234472} Pt62 1.0 1 -1 78 {} {0.161439 0.912648 0.236958} Pt63 1.0 1 -1 78 {} {0.661593 0.662278 0.236834} Pt64 1.0 1 -1 1 {} {0.545291 0.396684 0.321878} H1 1.0 1 -1 1 {} {0.452431 0.565253 0.300466} H2 1.0 1 -1 1 {} {0.251316 0.502356 0.327939} H3 1.0 1 -1 1 {} {0.103348 0.640286 0.326845} H4 1.0 1 -1 8 {} {0.445521 0.493406 0.324431} O1 1.0 1 -1 8 {} {0.150724 0.53892 0.31981} O2 1.0 1 -1 8 {} {0.607171 0.370857 0.375012} O3 1.0 1 -1 8 {} {0.320126 0.509228 0.394957} O4 1.0 1 -1 16 {} {0.474502 0.422915 0.40557} S1 1.0 1 -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} {11.086899 11.086899 29.052412 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.5434495 9.60153618319 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520750003396 0.104150000679 0} {0 0 0.0344205500046}} @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 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 7 5 0 0 21 7 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 68 64 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 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 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 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 5 {-1 0 0} 0 46 7 21 {0 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 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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 100 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 1 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) ~ M564-neb0_image02_iter63_CONTCAR.cif -- File D:/Documents/Theuns/Medea-berekeninge/Mufasa-berekeninge/Job-M564/M564-neb0_image02_iter63_CONTCAR.cif (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 0.05 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 0.05 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 1.5396182155463751 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 M564-neb0_image02_iter63_CONTCAR.cif @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 {} {0.661062 0.663218 0.000609} Pt1 1.0 1 1 78 {} {0.411252 0.91311 0.000393} Pt2 1.0 1 1 78 {} {0.411272 0.663219 0.00049} Pt3 1.0 1 1 78 {} {0.160958 0.913314 0.000549} Pt4 1.0 1 1 78 {} {0.911179 0.413015 0.000705} Pt5 1.0 1 1 78 {} {0.911504 0.162853 0.00094} Pt6 1.0 1 1 78 {} {0.661394 0.412954 0.000625} Pt7 1.0 1 1 78 {} {0.161427 0.163261 0.000883} Pt8 1.0 1 1 78 {} {0.910963 0.913114 0.000649} Pt9 1.0 1 1 78 {} {0.91079 0.663174 0.00045} Pt10 1.0 1 1 78 {} {0.661144 0.912926 0.000603} Pt11 1.0 1 1 78 {} {0.160894 0.663202 0.00027} Pt12 1.0 1 1 78 {} {0.661363 0.162577 0.000794} Pt13 1.0 1 1 78 {} {0.411403 0.412775 0.000456} Pt14 1.0 1 1 78 {} {0.411233 0.162946 0.001011} Pt15 1.0 1 1 78 {} {0.16126 0.412798 0.000776} Pt16 1.0 1 1 78 {} {0.744714 0.746089 0.07973} Pt17 1.0 1 1 78 {} {0.745287 0.495908 0.079562} Pt18 1.0 1 1 78 {} {0.494926 0.746408 0.079485} Pt19 1.0 1 1 78 {} {0.994848 0.49609 0.079558} Pt20 1.0 1 1 78 {} {0.495039 0.995951 0.079852} Pt21 1.0 1 1 78 {} {0.245596 0.246713 0.080456} Pt22 1.0 1 1 78 {} {0.244861 0.996999 0.079454} Pt23 1.0 1 1 78 {} {0.99579 0.246313 0.079982} Pt24 1.0 1 1 78 {} {0.495236 0.495777 0.079179} Pt25 1.0 1 1 78 {} {0.244529 0.74636 0.078989} Pt26 1.0 1 1 78 {} {0.245079 0.495857 0.079258} Pt27 1.0 1 1 78 {} {0.994529 0.746029 0.079295} Pt28 1.0 1 1 78 {} {0.745138 0.245769 0.079636} Pt29 1.0 1 1 78 {} {0.744523 0.996107 0.079906} Pt30 1.0 1 1 78 {} {0.494751 0.246189 0.079928} Pt31 1.0 1 1 78 {} {0.994702 0.996454 0.079833} Pt32 1.0 1 1 78 {} {0.328806 0.329995 0.158247} Pt33 1.0 1 1 78 {} {0.077891 0.579264 0.156659} Pt34 1.0 1 1 78 {} {0.079065 0.329368 0.158077} Pt35 1.0 1 1 78 {} {0.828456 0.578701 0.157379} Pt36 1.0 1 1 78 {} {0.57798 0.079157 0.15789} Pt37 1.0 1 1 78 {} {0.578187 0.8294 0.157669} Pt38 1.0 1 1 78 {} {0.328212 0.079904 0.157886} Pt39 1.0 1 1 78 {} {0.827976 0.830044 0.157334} Pt40 1.0 1 1 78 {} {0.579352 0.579251 0.156719} Pt41 1.0 1 1 78 {} {0.579684 0.328509 0.156776} Pt42 1.0 1 1 78 {} {0.328618 0.580306 0.155939} Pt43 1.0 1 1 78 {} {0.830592 0.327651 0.157129} Pt44 1.0 1 1 78 {} {0.326722 0.832195 0.156437} Pt45 1.0 1 1 78 {} {0.078409 0.080128 0.157846} Pt46 1.0 1 1 78 {} {0.077457 0.83105 0.156748} Pt47 1.0 1 1 78 {} {0.828526 0.079398 0.157758} Pt48 1.0 1 1 78 {} {0.411075 0.412497 0.234566} Pt49 1.0 1 1 78 {} {0.411575 0.161371 0.237328} Pt50 1.0 1 1 78 {} {0.158378 0.414311 0.23687} Pt51 1.0 1 1 78 {} {0.66224 0.161744 0.236537} Pt52 1.0 1 1 78 {} {0.160277 0.666066 0.233794} Pt53 1.0 1 1 78 {} {0.911127 0.913156 0.23696} Pt54 1.0 1 1 78 {} {0.90981 0.664087 0.235683} Pt55 1.0 1 1 78 {} {0.661524 0.912764 0.237096} Pt56 1.0 1 1 78 {} {0.161457 0.162519 0.237401} Pt57 1.0 1 1 78 {} {0.911568 0.412566 0.236944} Pt58 1.0 1 1 78 {} {0.912084 0.162171 0.237198} Pt59 1.0 1 1 78 {} {0.665362 0.41239 0.234629} Pt60 1.0 1 1 78 {} {0.411445 0.91401 0.236917} Pt61 1.0 1 1 78 {} {0.412147 0.667775 0.233784} Pt62 1.0 1 1 78 {} {0.161356 0.913992 0.236706} Pt63 1.0 1 1 78 {} {0.662018 0.663229 0.23686} Pt64 1.0 1 1 1 {} {0.542957 0.400538 0.318613} H1 1.0 1 1 1 {} {0.445636 0.554696 0.304474} H2 1.0 1 1 1 {} {0.252876 0.497032 0.324257} H3 1.0 1 1 1 {} {0.105196 0.624796 0.322159} H4 1.0 1 1 8 {} {0.444391 0.467578 0.311437} O1 1.0 1 1 8 {} {0.154472 0.523103 0.324583} O2 1.0 1 1 8 {} {0.588675 0.400988 0.387523} O3 1.0 1 1 8 {} {0.335463 0.529912 0.404975} O4 1.0 1 1 16 {} {0.468481 0.401237 0.407689} S1 1.0 1 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} {11.086899 11.086899 29.052412 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.5434495 9.60153618319 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520750003396 0.104150000679 0} {0 0 0.0344205500046}} @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 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 7 5 0 0 21 7 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 39 0 0 46 45 0 0 47 36 0 0 33 27 0 0 3 2 0 0 19 4 0 0 23 19 0 0 68 64 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 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 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 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 5 {-1 0 0} 0 46 7 21 {0 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 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0} 0 154 46 39 {-1 0 0} 0 155 46 45 {0 1 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 64 68 {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 5 {0 1 0} 0 237 31 23 {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 46 {0 0 0} 0 248 33 39 {-1 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} data.finalsystem {@Title M564-neb0_image04_iter63_CONTCAR.cif @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 {} {0.660497 0.662969 0.000778} Pt1 1.0 1 -1 78 {} {0.410748 0.913056 0.000629} Pt2 1.0 1 -1 78 {} {0.410727 0.663119 0.000983} Pt3 1.0 1 -1 78 {} {0.160645 0.912972 0.001265} Pt4 1.0 1 -1 78 {} {0.910345 0.412885 0.000782} Pt5 1.0 1 -1 78 {} {0.910829 0.162635 0.001147} Pt6 1.0 1 -1 78 {} {0.660748 0.412943 0.00101} Pt7 1.0 1 -1 78 {} {0.160731 0.162755 0.000589} Pt8 1.0 1 -1 78 {} {0.910665 0.913009 0.001416} Pt9 1.0 1 -1 78 {} {0.910296 0.663247 0.000707} Pt10 1.0 1 -1 78 {} {0.660425 0.913037 0.000882} Pt11 1.0 1 -1 78 {} {0.160654 0.663117 0.000883} Pt12 1.0 1 -1 78 {} {0.660766 0.162795 0.001031} Pt13 1.0 1 -1 78 {} {0.41099 0.412829 0.000946} Pt14 1.0 1 -1 78 {} {0.41086 0.16271 0.000827} Pt15 1.0 1 -1 78 {} {0.160667 0.412868 0.000518} Pt16 1.0 1 -1 78 {} {0.744073 0.745714 0.079822} Pt17 1.0 1 -1 78 {} {0.744358 0.495211 0.080005} Pt18 1.0 1 -1 78 {} {0.494187 0.745968 0.079835} Pt19 1.0 1 -1 78 {} {0.993957 0.495494 0.07928} Pt20 1.0 1 -1 78 {} {0.494285 0.995619 0.08003} Pt21 1.0 1 -1 78 {} {0.244219 0.245362 0.079475} Pt22 1.0 1 -1 78 {} {0.244454 0.995778 0.079826} Pt23 1.0 1 -1 78 {} {0.99447 0.2448 0.079858} Pt24 1.0 1 -1 78 {} {0.494314 0.49561 0.079958} Pt25 1.0 1 -1 78 {} {0.244104 0.745438 0.080143} Pt26 1.0 1 -1 78 {} {0.244272 0.495258 0.079487} Pt27 1.0 1 -1 78 {} {0.994464 0.745388 0.080091} Pt28 1.0 1 -1 78 {} {0.744847 0.2449 0.080132} Pt29 1.0 1 -1 78 {} {0.744223 0.995438 0.080238} Pt30 1.0 1 -1 78 {} {0.494531 0.245334 0.079968} Pt31 1.0 1 -1 78 {} {0.994955 0.994275 0.08076} Pt32 1.0 1 -1 78 {} {0.328451 0.327125 0.1571} Pt33 1.0 1 -1 78 {} {0.077649 0.577462 0.156809} Pt34 1.0 1 -1 78 {} {0.076791 0.32735 0.156889} Pt35 1.0 1 -1 78 {} {0.827531 0.57759 0.157268} Pt36 1.0 1 -1 78 {} {0.578184 0.078307 0.157963} Pt37 1.0 1 -1 78 {} {0.57781 0.828119 0.157801} Pt38 1.0 1 -1 78 {} {0.327567 0.078384 0.157683} Pt39 1.0 1 -1 78 {} {0.827505 0.828767 0.157734} Pt40 1.0 1 -1 78 {} {0.578312 0.577676 0.157587} Pt41 1.0 1 -1 78 {} {0.579265 0.32761 0.157694} Pt42 1.0 1 -1 78 {} {0.327678 0.577624 0.157395} Pt43 1.0 1 -1 78 {} {0.828017 0.32713 0.158035} Pt44 1.0 1 -1 78 {} {0.327395 0.8291 0.157536} Pt45 1.0 1 -1 78 {} {0.077577 0.077527 0.15802} Pt46 1.0 1 -1 78 {} {0.078932 0.826052 0.159043} Pt47 1.0 1 -1 78 {} {0.828497 0.07741 0.158299} Pt48 1.0 1 -1 78 {} {0.413543 0.408088 0.235922} Pt49 1.0 1 -1 78 {} {0.411712 0.159711 0.236854} Pt50 1.0 1 -1 78 {} {0.160852 0.407243 0.234461} Pt51 1.0 1 -1 78 {} {0.661884 0.160037 0.237401} Pt52 1.0 1 -1 78 {} {0.162104 0.658018 0.237183} Pt53 1.0 1 -1 78 {} {0.910782 0.910588 0.237512} Pt54 1.0 1 -1 78 {} {0.90921 0.660828 0.235327} Pt55 1.0 1 -1 78 {} {0.660933 0.910917 0.237084} Pt56 1.0 1 -1 78 {} {0.160945 0.159703 0.236796} Pt57 1.0 1 -1 78 {} {0.910381 0.410315 0.23669} Pt58 1.0 1 -1 78 {} {0.91112 0.160377 0.23748} Pt59 1.0 1 -1 78 {} {0.661528 0.410363 0.237671} Pt60 1.0 1 -1 78 {} {0.411243 0.910805 0.236941} Pt61 1.0 1 -1 78 {} {0.411984 0.661154 0.235616} Pt62 1.0 1 -1 78 {} {0.161521 0.910796 0.237413} Pt63 1.0 1 -1 78 {} {0.660985 0.660857 0.236929} Pt64 1.0 1 -1 1 {} {0.583177 0.351956 0.327477} H1 1.0 1 -1 1 {} {0.455436 0.553164 0.305854} H2 1.0 1 -1 1 {} {0.239107 0.510013 0.332525} H3 1.0 1 -1 1 {} {0.103498 0.654281 0.332796} H4 1.0 1 -1 8 {} {0.431213 0.58586 0.340069} O1 1.0 1 -1 8 {} {0.153367 0.570045 0.314443} O2 1.0 1 -1 8 {} {0.597183 0.345001 0.362051} O3 1.0 1 -1 8 {} {0.345352 0.450084 0.383872} O4 1.0 1 -1 16 {} {0.459643 0.480347 0.383257} S1 1.0 1 -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} {11.086899 11.086899 29.052412 90 90 60.000004} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.54344882969 9.6015365702 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520749919437 0.104149996481 0} {0 0 0.0344205500046}} @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 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 7 5 0 0 21 7 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 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 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 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 5 {-1 0 0} 0 46 7 21 {0 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36 41 {0 0 0} 0 302 35 16 {0 0 0} 0 303 42 48 {0 0 0} 0 304 26 11 {0 0 0} 0 305 63 37 {0 0 0} 0 306 26 30 {0 0 0} 0 307 31 25 {1 0 0} 0 308 40 37 {0 0 0} 0 309 39 37 {0 0 0} 0 310 17 24 {0 0 0} 0 311 24 18 {0 0 0} 0 312 36 20 {0 -1 0} 0 313 7 23 {-1 0 0} 0 314 15 13 {0 0 0} 0 315 62 56 {0 1 0} 0 316 8 5 {0 1 0} 0 317 3 25 {0 0 0} 0 318 29 8 {0 0 0} 0 319 40 17 {0 0 0} 0 320 25 42 {0 0 0} 0 321 3 31 {-1 0 0} 0 322 20 21 {0 1 0} 0 323 58 45 {1 0 0} 0 324 37 44 {0 0 0} 0 325 27 26 {1 0 0} 0 326 22 25 {0 0 0} 0 327 52 53 {-1 0 0} 0 328 20 38 {0 1 0} 0 329 60 37 {0 0 0} 0 330 44 18 {0 0 0} 0 331 66 69 {0 0 0} 0 332 42 26 {0 0 0} 0 333 12 5 {0 0 0} 0 334 39 53 {0 0 0} 0 335 8 31 {0 0 0} 0 336 61 42 {0 0 0} 0 337 57 56 {1 0 0} 0 338 27 31 {0 0 0} 0 339 29 28 {0 1 0} 0 340 18 25 {0 0 0} 0 341 10 20 {0 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} job.status running job.started {2024-09-27 07:05:20} job.pid 10427 job.status running