job.id 685 job.name {Pt64SO5H6 (P1) ~ M653-VERSTEL-neb0_image00.cif -- File C:/Users/LAMM-Vasp/Desktop/M653-VERSTEL-neb0} job.description { } job.status pending job.submitted {2024-11-01 07:10:41} 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 ::system1978 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 M653-VERSTEL-neb0_image03.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 {} {0.66319 0.66068 0.00077} Pt1 1.0 1 -1 78 {} {0.41319 0.91068 0.00077} Pt2 1.0 1 -1 78 {} {0.41319 0.66068 0.00077} Pt3 1.0 1 -1 78 {} {0.16319 0.91068 0.00077} Pt4 1.0 1 -1 78 {} {0.91319 0.41068 0.00077} Pt5 1.0 1 -1 78 {} {0.91319 0.16068 0.00077} Pt6 1.0 1 -1 78 {} {0.66319 0.41068 0.00077} Pt7 1.0 1 -1 78 {} {0.16319 0.16068 0.00077} Pt8 1.0 1 -1 78 {} {0.91319 0.91068 0.00077} Pt9 1.0 1 -1 78 {} {0.91319 0.66068 0.00077} Pt10 1.0 1 -1 78 {} {0.66319 0.91068 0.00077} Pt11 1.0 1 -1 78 {} {0.16319 0.66068 0.00077} Pt12 1.0 1 -1 78 {} {0.66319 0.16068 0.00077} Pt13 1.0 1 -1 78 {} {0.41319 0.41068 0.00077} Pt14 1.0 1 -1 78 {} {0.41319 0.16068 0.00077} Pt15 1.0 1 -1 78 {} {0.16319 0.41068 0.00077} Pt16 1.0 1 -1 78 {} {0.74652 0.74401 0.07867} Pt17 1.0 1 -1 78 {} {0.74652 0.49401 0.07867} Pt18 1.0 1 -1 78 {} {0.49652 0.74401 0.07867} Pt19 1.0 1 -1 78 {} {-0.00348 0.49401 0.07867} Pt20 1.0 1 -1 78 {} {0.49652 -0.00599 0.07867} Pt21 1.0 1 -1 78 {} {0.24652 0.24401 0.07867} Pt22 1.0 1 -1 78 {} {0.24652 -0.00599 0.07867} Pt23 1.0 1 -1 78 {} {-0.00348 0.24401 0.07867} Pt24 1.0 1 -1 78 {} {0.49652 0.49401 0.07867} Pt25 1.0 1 -1 78 {} {0.24652 0.74401 0.07867} Pt26 1.0 1 -1 78 {} {0.24652 0.49401 0.07867} Pt27 1.0 1 -1 78 {} {-0.00348 0.74401 0.07867} Pt28 1.0 1 -1 78 {} {0.74652 0.24401 0.07867} Pt29 1.0 1 -1 78 {} {0.74652 -0.00599 0.07867} Pt30 1.0 1 -1 78 {} {0.49652 0.24401 0.07867} Pt31 1.0 1 -1 78 {} {-0.00348 -0.00599 0.07867} Pt32 1.0 1 -1 78 {} {0.33034 0.32658 0.1565} Pt33 1.0 1 -1 78 {} {0.08044 0.57693 0.15706} Pt34 1.0 1 -1 78 {} {0.07981 0.32591 0.15646} Pt35 1.0 1 -1 78 {} {0.83028 0.57609 0.15604} Pt36 1.0 1 -1 78 {} {0.57985 0.07662 0.15633} Pt37 1.0 1 -1 78 {} {0.57999 0.82644 0.15624} Pt38 1.0 1 -1 78 {} {0.32884 0.07699 0.15662} Pt39 1.0 1 -1 78 {} {0.82999 0.82703 0.15683} Pt40 1.0 1 -1 78 {} {0.57995 0.57632 0.15627} Pt41 1.0 1 -1 78 {} {0.58006 0.32668 0.15632} Pt42 1.0 1 -1 78 {} {0.32886 0.57714 0.15715} Pt43 1.0 1 -1 78 {} {0.82985 0.32623 0.15635} Pt44 1.0 1 -1 78 {} {0.32968 0.82646 0.15626} Pt45 1.0 1 -1 78 {} {0.07983 0.07709 0.15651} Pt46 1.0 1 -1 78 {} {0.0793 0.82621 0.15748} Pt47 1.0 1 -1 78 {} {0.83061 0.0761 0.15648} Pt48 1.0 1 -1 78 {} {0.41533 0.40661 0.2359} Pt49 1.0 1 -1 78 {} {0.41371 0.15801 0.23552} Pt50 1.0 1 -1 78 {} {0.16284 0.40726 0.23498} Pt51 1.0 1 -1 78 {} {0.66304 0.15898 0.23562} Pt52 1.0 1 -1 78 {} {0.16245 0.65893 0.23731} Pt53 1.0 1 -1 78 {} {0.91053 0.91126 0.23762} Pt54 1.0 1 -1 78 {} {0.91042 0.65892 0.23523} Pt55 1.0 1 -1 78 {} {0.66218 0.90895 0.23565} Pt56 1.0 1 -1 78 {} {0.16313 0.1589 0.23777} Pt57 1.0 1 -1 78 {} {0.91265 0.40912 0.23558} Pt58 1.0 1 -1 78 {} {0.91276 0.15969 0.23561} Pt59 1.0 1 -1 78 {} {0.66411 0.40856 0.23596} Pt60 1.0 1 -1 78 {} {0.41387 0.90899 0.23549} Pt61 1.0 1 -1 78 {} {0.41559 0.65943 0.23551} Pt62 1.0 1 -1 78 {} {0.16355 0.91043 0.23511} Pt63 1.0 1 -1 78 {} {0.66345 0.6588 0.23596} Pt64 1.0 1 -1 8 {} {0.49742 0.5856 0.37547} O1 1.0 1 -1 8 {} {0.61941 0.37466 0.34264} O2 1.0 1 -1 8 {} {0.40286 0.54293 0.32805} O3 1.0 1 -1 8 {} {0.1617 0.65877 0.31397} O4 1.0 1 -1 8 {} {0.6603 0.53818 0.36514} O5 1.0 1 -1 16 {} {0.51285 0.50828 0.35779} S1 1.0 1 -1 1 {} {0.68906 0.76704 0.30141} H1 1.0 1 -1 1 {} {0.63026 0.36885 0.30777} H2 1.0 1 -1 1 {} {0.1305 0.74266 0.32199} H3 1.0 1 -1 1 {} {0.2493 0.61512 0.32244} H4 1.0 1 -1 1 {} {0.70414 0.5007 0.34369} H5 1.0 1 -1 1 {} {0.92372 0.34866 0.32893} H6 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} {11.0869 11.0869 29.05241 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0869 0 0} {5.54345 9.60153704922 0} {0 0 29.05241}} {{0.0901965382569 0 0} {-0.0520749956426 0.104149991285 0} {0 0 0.0344205523741}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 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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 39 {-1 0 0} 0 248 33 46 {0 0 0} 0 249 2 24 {0 0 0} 0 250 54 35 {0 0 0} 0 251 40 41 {0 0 0} 0 252 40 59 {0 0 0} 0 253 1 18 {0 0 0} 0 254 61 48 {0 0 0} 0 255 24 41 {0 0 0} 0 256 46 31 {-1 0 0} 0 257 52 62 {0 0 0} 0 258 47 53 {0 -1 0} 0 259 28 43 {0 0 0} 0 260 65 69 {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 0 1 {0 0 0} 0 284 50 49 {0 0 0} 0 285 19 17 {0 0 0} 0 286 47 29 {0 -1 0} 0 287 63 57 {0 0 0} 0 288 45 44 {0 -1 0} 0 289 23 45 {1 0 0} 0 290 32 38 {0 0 0} 0 291 16 9 {0 0 0} 0 292 7 4 {-1 0 0} 0 293 10 0 {0 0 0} 0 294 16 19 {0 0 0} 0 295 16 20 {0 0 0} 0 296 59 41 {0 0 0} 0 297 44 22 {0 0 0} 0 298 29 27 {0 0 0} 0 299 10 12 {0 1 0} 0 300 36 41 {0 0 0} 0 301 73 67 {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} initialimage4 {@Title M653-VERSTEL-neb0_image04.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 {} {0.66203 0.65869 0.00103} Pt1 1.0 1 -1 78 {} {0.41203 0.90869 0.00103} Pt2 1.0 1 -1 78 {} {0.41203 0.65869 0.00103} Pt3 1.0 1 -1 78 {} {0.16203 0.90869 0.00103} Pt4 1.0 1 -1 78 {} {0.91203 0.40869 0.00103} Pt5 1.0 1 -1 78 {} {0.91203 0.15869 0.00103} Pt6 1.0 1 -1 78 {} {0.66203 0.40869 0.00103} Pt7 1.0 1 -1 78 {} {0.16203 0.15869 0.00103} Pt8 1.0 1 -1 78 {} {0.91203 0.90869 0.00103} Pt9 1.0 1 -1 78 {} {0.91203 0.65869 0.00103} Pt10 1.0 1 -1 78 {} {0.66203 0.90869 0.00103} Pt11 1.0 1 -1 78 {} {0.16203 0.65869 0.00103} Pt12 1.0 1 -1 78 {} {0.66203 0.15869 0.00103} Pt13 1.0 1 -1 78 {} {0.41203 0.40869 0.00103} Pt14 1.0 1 -1 78 {} {0.41203 0.15869 0.00103} Pt15 1.0 1 -1 78 {} {0.16203 0.40869 0.00103} Pt16 1.0 1 -1 78 {} {0.74536 0.74202 0.07892} Pt17 1.0 1 -1 78 {} {0.74536 0.49202 0.07892} Pt18 1.0 1 -1 78 {} {0.49536 0.74202 0.07892} Pt19 1.0 1 -1 78 {} {-0.00464 0.49202 0.07892} Pt20 1.0 1 -1 78 {} {0.49536 -0.00798 0.07892} Pt21 1.0 1 -1 78 {} {0.24536 0.24202 0.07892} Pt22 1.0 1 -1 78 {} {0.24536 -0.00798 0.07892} Pt23 1.0 1 -1 78 {} {-0.00464 0.24202 0.07892} Pt24 1.0 1 -1 78 {} {0.49536 0.49202 0.07892} Pt25 1.0 1 -1 78 {} {0.24536 0.74202 0.07892} Pt26 1.0 1 -1 78 {} {0.24536 0.49202 0.07892} Pt27 1.0 1 -1 78 {} {-0.00464 0.74202 0.07892} Pt28 1.0 1 -1 78 {} {0.74536 0.24202 0.07892} Pt29 1.0 1 -1 78 {} {0.74536 -0.00798 0.07892} Pt30 1.0 1 -1 78 {} {0.49536 0.24202 0.07892} Pt31 1.0 1 -1 78 {} {-0.00464 -0.00798 0.07892} Pt32 1.0 1 -1 78 {} {0.32901 0.32451 0.15663} Pt33 1.0 1 -1 78 {} {0.07925 0.57489 0.15734} Pt34 1.0 1 -1 78 {} {0.07861 0.32374 0.15687} Pt35 1.0 1 -1 78 {} {0.82916 0.57415 0.15626} Pt36 1.0 1 -1 78 {} {0.57861 0.0746 0.15657} Pt37 1.0 1 -1 78 {} {0.57886 0.82449 0.15645} Pt38 1.0 1 -1 78 {} {0.32737 0.07508 0.15698} Pt39 1.0 1 -1 78 {} {0.82894 0.82514 0.15725} Pt40 1.0 1 -1 78 {} {0.57876 0.57436 0.15652} Pt41 1.0 1 -1 78 {} {0.57914 0.32444 0.15647} Pt42 1.0 1 -1 78 {} {0.32752 0.57533 0.15732} Pt43 1.0 1 -1 78 {} {0.82864 0.32424 0.15658} Pt44 1.0 1 -1 78 {} {0.32843 0.82447 0.1565} Pt45 1.0 1 -1 78 {} {0.07872 0.07529 0.15686} Pt46 1.0 1 -1 78 {} {0.07772 0.82441 0.1579} Pt47 1.0 1 -1 78 {} {0.82966 0.07378 0.15687} Pt48 1.0 1 -1 78 {} {0.41398 0.40449 0.23579} Pt49 1.0 1 -1 78 {} {0.41253 0.15608 0.23572} Pt50 1.0 1 -1 78 {} {0.1616 0.40536 0.23523} Pt51 1.0 1 -1 78 {} {0.66153 0.1573 0.23587} Pt52 1.0 1 -1 78 {} {0.1615 0.65655 0.23762} Pt53 1.0 1 -1 78 {} {0.90918 0.90928 0.23867} Pt54 1.0 1 -1 78 {} {0.90912 0.65683 0.23552} Pt55 1.0 1 -1 78 {} {0.66084 0.90689 0.23588} Pt56 1.0 1 -1 78 {} {0.16181 0.15697 0.23874} Pt57 1.0 1 -1 78 {} {0.91114 0.40737 0.23581} Pt58 1.0 1 -1 78 {} {0.91123 0.15796 0.23578} Pt59 1.0 1 -1 78 {} {0.66263 0.40655 0.23617} Pt60 1.0 1 -1 78 {} {0.41277 0.90703 0.23567} Pt61 1.0 1 -1 78 {} {0.41426 0.65742 0.23565} Pt62 1.0 1 -1 78 {} {0.16217 0.90844 0.23523} Pt63 1.0 1 -1 78 {} {0.66219 0.65684 0.23626} Pt64 1.0 1 -1 8 {} {0.50022 0.58103 0.38611} O1 1.0 1 -1 8 {} {0.606 0.38618 0.34318} O2 1.0 1 -1 8 {} {0.40133 0.58 0.32873} O3 1.0 1 -1 8 {} {0.16192 0.65633 0.31417} O4 1.0 1 -1 8 {} {0.65268 0.55881 0.3588} O5 1.0 1 -1 16 {} {0.51521 0.52751 0.35813} S1 1.0 1 -1 1 {} {0.7558 0.81844 0.29897} H1 1.0 1 -1 1 {} {0.6161 0.37872 0.30835} H2 1.0 1 -1 1 {} {0.11489 0.74273 0.32218} H3 1.0 1 -1 1 {} {0.24927 0.62753 0.32288} H4 1.0 1 -1 1 {} {0.68341 0.53807 0.333} H5 1.0 1 -1 1 {} {1.00231 0.28335 0.31734} H6 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} {11.0869 11.0869 29.0524 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0869 0 0} {5.54345 9.60153704922 0} {0 0 29.0524}} {{0.0901965382569 0 0} {-0.0520749956426 0.104149991285 0} {0 0 0.0344205642219}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 27 8 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 49 32 0 0 50 32 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 52 33 0 0 29 20 0 0 39 36 0 0 22 20 0 0 31 22 0 0 17 6 0 0 21 19 0 0 14 1 0 0 23 22 0 0 21 14 0 0 6 2 0 0 25 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 42 41 0 0 27 19 0 0 44 38 0 0 47 31 0 0 22 18 0 0 13 2 0 0 39 29 0 0 17 16 0 0 32 30 0 0 20 14 0 0 16 10 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 62 46 0 0 21 7 0 0 7 5 0 0 10 9 0 0 29 16 0 0 37 18 0 0 2 1 0 0 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 74 68 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 63 35 0 0 38 34 0 0 71 65 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 54 33 0 0 56 50 0 0 56 49 0 0 69 64 0 2 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 72 67 0 0 38 37 0 0 41 30 0 0 38 22 0 0 18 16 0 0 45 31 0 0 48 41 0 0 25 11 0 0 5 4 0 0 47 43 0 0 40 24 0 0 23 5 0 0 43 40 0 0 19 9 0 0 29 10 0 0 15 7 0 0 56 38 0 0 35 33 0 0 28 6 0 0 33 19 0 0 58 51 0 0 50 34 0 0 39 35 0 0 40 35 0 0 4 0 0 0 26 13 0 0 26 15 0 0 41 28 0 0 63 61 0 0 47 41 0 0 15 11 0 0 62 53 0 0 28 17 0 0 55 54 0 0 61 40 0 0 42 32 0 0 20 1 0 0 38 36 0 0 42 24 0 0 23 17 0 0 60 44 0 0 30 12 0 0 63 60 0 0 63 59 0 0 44 25 0 0 31 29 0 0 47 39 0 0 14 12 0 0 35 19 0 0 31 23 0 0 31 5 0 0 57 43 0 0 60 49 0 0 42 33 0 0 29 12 0 0 52 42 0 0 36 29 0 0 11 3 0 0 33 26 0 0 60 55 0 0 39 33 0 0 46 33 0 0 24 2 0 0 54 35 0 0 41 40 0 0 59 40 0 0 18 1 0 0 61 48 0 0 41 24 0 0 46 31 0 0 62 52 0 0 53 47 0 0 43 28 0 0 69 65 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 1 0 0 0 50 49 0 0 19 17 0 0 47 29 0 0 63 57 0 0 45 44 0 0 45 23 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 19 16 0 0 20 16 0 0 59 41 0 0 44 22 0 0 29 27 0 0 12 10 0 0 41 36 0 0 73 67 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 2 42 26 0 0 12 5 0 0 53 39 0 0 31 8 0 0 61 42 0 0 57 56 0 0 31 27 0 0 29 28 0 0 25 18 0 0 20 10 0 0 51 47 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 62 44 {0 0 0} 0 1 46 25 {0 0 0} 0 2 8 27 {0 0 0} 0 3 11 9 {-1 0 0} 0 4 54 63 {0 0 0} 0 5 46 44 {0 0 0} 0 6 45 47 {-1 0 0} 0 7 32 49 {0 0 0} 0 8 32 50 {0 0 0} 0 9 13 6 {0 0 0} 0 10 57 34 {1 0 0} 0 11 55 36 {0 1 0} 0 12 45 38 {0 0 0} 0 13 37 20 {0 0 0} 0 14 52 33 {0 0 0} 0 15 29 20 {0 0 0} 0 16 39 36 {0 1 0} 0 17 22 20 {0 0 0} 0 18 22 31 {-1 0 0} 0 19 17 6 {0 0 0} 0 20 19 21 {1 0 0} 0 21 1 14 {0 1 0} 0 22 22 23 {-1 1 0} 0 23 21 14 {0 0 0} 0 24 6 2 {0 0 0} 0 25 25 2 {0 0 0} 0 26 13 14 {0 0 0} 0 27 60 38 {0 1 0} 0 28 57 59 {0 0 0} 0 29 42 41 {0 0 0} 0 30 19 27 {0 0 0} 0 31 44 38 {0 1 0} 0 32 47 31 {0 -1 0} 0 33 18 22 {0 0 0} 0 34 2 13 {0 0 0} 0 35 39 29 {0 0 0} 0 36 17 16 {0 0 0} 0 37 32 30 {0 0 0} 0 38 20 14 {0 1 0} 0 39 10 16 {0 0 0} 0 40 17 35 {0 0 0} 0 41 46 27 {-1 0 0} 0 42 32 48 {0 0 0} 0 43 24 30 {0 0 0} 0 44 46 62 {0 0 0} 0 45 7 21 {0 0 0} 0 46 7 5 {-1 0 0} 0 47 10 9 {0 0 0} 0 48 16 29 {0 0 0} 0 49 37 18 {0 0 0} 0 50 2 1 {0 0 0} 0 51 59 51 {0 0 0} 0 52 45 56 {0 0 0} 0 53 23 43 {0 0 0} 0 54 14 10 {0 -1 0} 0 55 36 32 {0 0 0} 0 56 36 51 {0 0 0} 0 57 5 28 {0 0 0} 0 58 21 32 {0 0 0} 0 59 57 58 {0 0 0} 0 60 4 23 {0 0 0} 0 61 0 9 {0 0 0} 0 62 60 56 {0 1 0} 0 63 56 34 {0 0 0} 0 64 42 40 {0 0 0} 0 65 34 21 {0 0 0} 0 66 26 21 {0 0 0} 0 67 50 54 {-1 0 0} 0 68 8 3 {1 0 0} 0 69 47 28 {0 0 0} 0 70 33 34 {0 0 0} 0 71 4 9 {0 0 0} 0 72 18 40 {0 0 0} 0 73 45 43 {-1 0 0} 0 74 62 61 {0 0 0} 0 75 16 0 {0 0 0} 0 76 46 42 {0 0 0} 0 77 24 28 {0 0 0} 0 78 7 3 {0 -1 0} 0 79 68 74 {0 0 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 35 63 {0 0 0} 0 105 34 38 {0 0 0} 0 106 71 65 {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 54 33 {1 0 0} 0 134 50 56 {0 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0} 0 185 3 1 {0 0 0} 0 186 43 59 {0 0 0} 0 187 72 67 {0 0 0} 0 188 37 38 {0 1 0} 0 189 41 30 {0 0 0} 0 190 22 38 {0 1 0} 0 191 18 16 {0 0 0} 0 192 45 31 {-1 -1 0} 0 193 41 48 {0 0 0} 0 194 25 11 {0 0 0} 0 195 4 5 {0 0 0} 0 196 47 43 {0 0 0} 0 197 40 24 {0 0 0} 0 198 23 5 {0 0 0} 0 199 40 43 {0 0 0} 0 200 19 9 {0 0 0} 0 201 10 29 {0 0 0} 0 202 7 15 {0 0 0} 0 203 38 56 {0 0 0} 0 204 35 33 {1 0 0} 0 205 6 28 {0 0 0} 0 206 19 33 {1 0 0} 0 207 51 58 {0 0 0} 0 208 50 34 {0 0 0} 0 209 35 39 {0 0 0} 0 210 35 40 {0 0 0} 0 211 0 4 {0 0 0} 0 212 13 26 {0 0 0} 0 213 26 15 {0 0 0} 0 214 41 28 {0 0 0} 0 215 63 61 {0 0 0} 0 216 41 47 {0 0 0} 0 217 11 15 {0 0 0} 0 218 53 62 {1 0 0} 0 219 17 28 {0 0 0} 0 220 54 55 {0 0 0} 0 221 40 61 {0 0 0} 0 222 32 42 {0 0 0} 0 223 1 20 {0 0 0} 0 224 38 36 {0 0 0} 0 225 24 42 {0 0 0} 0 226 23 17 {0 0 0} 0 227 60 44 {0 0 0} 0 228 30 12 {0 0 0} 0 229 60 63 {0 0 0} 0 230 59 63 {0 0 0} 0 231 44 25 {0 0 0} 0 232 29 31 {0 0 0} 0 233 39 47 {0 1 0} 0 234 14 12 {0 0 0} 0 235 35 19 {0 0 0} 0 236 31 23 {0 1 0} 0 237 31 5 {0 1 0} 0 238 43 57 {0 0 0} 0 239 60 49 {0 1 0} 0 240 42 33 {0 0 0} 0 241 12 29 {0 -1 0} 0 242 42 52 {0 0 0} 0 243 29 36 {0 1 0} 0 244 3 11 {0 0 0} 0 245 26 33 {0 0 0} 0 246 55 60 {0 0 0} 0 247 33 39 {-1 0 0} 0 248 33 46 {0 0 0} 0 249 2 24 {0 0 0} 0 250 54 35 {0 0 0} 0 251 40 41 {0 0 0} 0 252 40 59 {0 0 0} 0 253 1 18 {0 0 0} 0 254 61 48 {0 0 0} 0 255 24 41 {0 0 0} 0 256 46 31 {-1 0 0} 0 257 52 62 {0 0 0} 0 258 47 53 {0 -1 0} 0 259 28 43 {0 0 0} 0 260 65 69 {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 0 1 {0 0 0} 0 284 50 49 {0 0 0} 0 285 19 17 {0 0 0} 0 286 47 29 {0 -1 0} 0 287 63 57 {0 0 0} 0 288 45 44 {0 -1 0} 0 289 23 45 {1 0 0} 0 290 32 38 {0 0 0} 0 291 16 9 {0 0 0} 0 292 7 4 {-1 0 0} 0 293 10 0 {0 0 0} 0 294 16 19 {0 0 0} 0 295 16 20 {0 0 0} 0 296 59 41 {0 0 0} 0 297 44 22 {0 0 0} 0 298 29 27 {0 0 0} 0 299 10 12 {0 1 0} 0 300 36 41 {0 0 0} 0 301 73 67 {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} initialimage1 {@Title M653-VERSTEL-neb0_image01.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 {} {0.66551 0.66467 0.00026} Pt1 1.0 1 -1 78 {} {0.41551 0.91467 0.00026} Pt2 1.0 1 -1 78 {} {0.41551 0.66467 0.00026} Pt3 1.0 1 -1 78 {} {0.16551 0.91467 0.00026} Pt4 1.0 1 -1 78 {} {0.91551 0.41467 0.00026} Pt5 1.0 1 -1 78 {} {0.91551 0.16467 0.00026} Pt6 1.0 1 -1 78 {} {0.66551 0.41467 0.00026} Pt7 1.0 1 -1 78 {} {0.16551 0.16467 0.00026} Pt8 1.0 1 -1 78 {} {0.91551 0.91467 0.00026} Pt9 1.0 1 -1 78 {} {0.91551 0.66467 0.00026} Pt10 1.0 1 -1 78 {} {0.66551 0.91467 0.00026} Pt11 1.0 1 -1 78 {} {0.16551 0.66467 0.00026} Pt12 1.0 1 -1 78 {} {0.66551 0.16467 0.00026} Pt13 1.0 1 -1 78 {} {0.41551 0.41467 0.00026} Pt14 1.0 1 -1 78 {} {0.41551 0.16467 0.00026} Pt15 1.0 1 -1 78 {} {0.16551 0.41467 0.00026} Pt16 1.0 1 -1 78 {} {0.74884 0.748 0.07816} Pt17 1.0 1 -1 78 {} {0.74884 0.498 0.07816} Pt18 1.0 1 -1 78 {} {0.49884 0.748 0.07816} Pt19 1.0 1 -1 78 {} {-0.00116 0.498 0.07816} Pt20 1.0 1 -1 78 {} {0.49884 -0.002 0.07816} Pt21 1.0 1 -1 78 {} {0.24884 0.248 0.07816} Pt22 1.0 1 -1 78 {} {0.24884 -0.002 0.07816} Pt23 1.0 1 -1 78 {} {-0.00116 0.248 0.07816} Pt24 1.0 1 -1 78 {} {0.49884 0.498 0.07816} Pt25 1.0 1 -1 78 {} {0.24884 0.748 0.07816} Pt26 1.0 1 -1 78 {} {0.24884 0.498 0.07816} Pt27 1.0 1 -1 78 {} {-0.00116 0.748 0.07816} Pt28 1.0 1 -1 78 {} {0.74884 0.248 0.07816} Pt29 1.0 1 -1 78 {} {0.74884 -0.002 0.07816} Pt30 1.0 1 -1 78 {} {0.49884 0.248 0.07816} Pt31 1.0 1 -1 78 {} {-0.00116 -0.002 0.07816} Pt32 1.0 1 -1 78 {} {0.33301 0.33073 0.15622} Pt33 1.0 1 -1 78 {} {0.08282 0.581 0.1565} Pt34 1.0 1 -1 78 {} {0.0822 0.33025 0.15564} Pt35 1.0 1 -1 78 {} {0.83251 0.57997 0.15561} Pt36 1.0 1 -1 78 {} {0.58234 0.08067 0.15587} Pt37 1.0 1 -1 78 {} {0.58226 0.83033 0.15581} Pt38 1.0 1 -1 78 {} {0.33179 0.08081 0.15589} Pt39 1.0 1 -1 78 {} {0.83209 0.8308 0.156} Pt40 1.0 1 -1 78 {} {0.58234 0.58025 0.15578} Pt41 1.0 1 -1 78 {} {0.58191 0.33116 0.15603} Pt42 1.0 1 -1 78 {} {0.33155 0.58075 0.15682} Pt43 1.0 1 -1 78 {} {0.83227 0.3302 0.1559} Pt44 1.0 1 -1 78 {} {0.33219 0.83045 0.15578} Pt45 1.0 1 -1 78 {} {0.08206 0.08069 0.15583} Pt46 1.0 1 -1 78 {} {0.08245 0.8298 0.15664} Pt47 1.0 1 -1 78 {} {0.83253 0.08073 0.15571} Pt48 1.0 1 -1 78 {} {0.41804 0.41085 0.2361} Pt49 1.0 1 -1 78 {} {0.41606 0.16187 0.23511} Pt50 1.0 1 -1 78 {} {0.16532 0.41106 0.23449} Pt51 1.0 1 -1 78 {} {0.66607 0.16235 0.23512} Pt52 1.0 1 -1 78 {} {0.16436 0.6637 0.23668} Pt53 1.0 1 -1 78 {} {0.91324 0.91522 0.23551} Pt54 1.0 1 -1 78 {} {0.91303 0.66309 0.23466} Pt55 1.0 1 -1 78 {} {0.66487 0.91308 0.23518} Pt56 1.0 1 -1 78 {} {0.16576 0.16275 0.23584} Pt57 1.0 1 -1 78 {} {0.91567 0.41262 0.23511} Pt58 1.0 1 -1 78 {} {0.91583 0.16314 0.23526} Pt59 1.0 1 -1 78 {} {0.66707 0.41259 0.23554} Pt60 1.0 1 -1 78 {} {0.41607 0.91291 0.23513} Pt61 1.0 1 -1 78 {} {0.41826 0.66344 0.23523} Pt62 1.0 1 -1 78 {} {0.16631 0.91441 0.23489} Pt63 1.0 1 -1 78 {} {0.66599 0.66273 0.23536} Pt64 1.0 1 -1 8 {} {0.49183 0.59473 0.35418} O1 1.0 1 -1 8 {} {0.64624 0.35161 0.34155} O2 1.0 1 -1 8 {} {0.40591 0.46879 0.32669} O3 1.0 1 -1 8 {} {0.16127 0.66364 0.31358} O4 1.0 1 -1 8 {} {0.67552 0.49694 0.37781} O5 1.0 1 -1 16 {} {0.50815 0.46983 0.35712} S1 1.0 1 -1 1 {} {0.55559 0.66423 0.30628} H1 1.0 1 -1 1 {} {0.65859 0.3491 0.30661} H2 1.0 1 -1 1 {} {0.16174 0.74253 0.32162} H3 1.0 1 -1 1 {} {0.24938 0.59031 0.32156} H4 1.0 1 -1 1 {} {0.7456 0.42596 0.36508} H5 1.0 1 -1 1 {} {0.76653 0.4793 0.35209} H6 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} {11.0869 11.0869 29.05241 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0869 0 0} {5.54345 9.60153704922 0} {0 0 29.05241}} {{0.0901965382569 0 0} {-0.0520749956426 0.104149991285 0} {0 0 0.0344205523741}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 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 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 74 68 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 63 35 0 0 38 34 0 0 71 65 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 54 33 0 0 56 50 0 0 56 49 0 0 69 64 0 2 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 72 67 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 69 65 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 1 0 0 0 50 49 0 0 19 17 0 0 47 29 0 0 63 57 0 0 45 44 0 0 45 23 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 19 16 0 0 20 16 0 0 59 41 0 0 44 22 0 0 29 27 0 0 12 10 0 0 41 36 0 0 73 67 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 2 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 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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 39 {-1 0 0} 0 248 33 46 {0 0 0} 0 249 2 24 {0 0 0} 0 250 54 35 {0 0 0} 0 251 40 41 {0 0 0} 0 252 40 59 {0 0 0} 0 253 1 18 {0 0 0} 0 254 61 48 {0 0 0} 0 255 24 41 {0 0 0} 0 256 46 31 {-1 0 0} 0 257 52 62 {0 0 0} 0 258 47 53 {0 -1 0} 0 259 28 43 {0 0 0} 0 260 65 69 {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 0 1 {0 0 0} 0 284 50 49 {0 0 0} 0 285 19 17 {0 0 0} 0 286 47 29 {0 -1 0} 0 287 63 57 {0 0 0} 0 288 45 44 {0 -1 0} 0 289 23 45 {1 0 0} 0 290 32 38 {0 0 0} 0 291 16 9 {0 0 0} 0 292 7 4 {-1 0 0} 0 293 10 0 {0 0 0} 0 294 16 19 {0 0 0} 0 295 16 20 {0 0 0} 0 296 59 41 {0 0 0} 0 297 44 22 {0 0 0} 0 298 29 27 {0 0 0} 0 299 10 12 {0 1 0} 0 300 36 41 {0 0 0} 0 301 73 67 {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} initialimage5 {@Title M653-VERSTEL-neb0_image05.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 {} {0.66087 0.65669 0.00128} Pt1 1.0 1 -1 78 {} {0.41087 0.90669 0.00128} Pt2 1.0 1 -1 78 {} {0.41087 0.65669 0.00128} Pt3 1.0 1 -1 78 {} {0.16087 0.90669 0.00128} Pt4 1.0 1 -1 78 {} {0.91087 0.40669 0.00128} Pt5 1.0 1 -1 78 {} {0.91087 0.15669 0.00128} Pt6 1.0 1 -1 78 {} {0.66087 0.40669 0.00128} Pt7 1.0 1 -1 78 {} {0.16087 0.15669 0.00128} Pt8 1.0 1 -1 78 {} {0.91087 0.90669 0.00128} Pt9 1.0 1 -1 78 {} {0.91087 0.65669 0.00128} Pt10 1.0 1 -1 78 {} {0.66087 0.90669 0.00128} Pt11 1.0 1 -1 78 {} {0.16087 0.65669 0.00128} Pt12 1.0 1 -1 78 {} {0.66087 0.15669 0.00128} Pt13 1.0 1 -1 78 {} {0.41087 0.40669 0.00128} Pt14 1.0 1 -1 78 {} {0.41087 0.15669 0.00128} Pt15 1.0 1 -1 78 {} {0.16087 0.40669 0.00128} Pt16 1.0 1 -1 78 {} {0.7442 0.74002 0.07918} Pt17 1.0 1 -1 78 {} {0.7442 0.49002 0.07918} Pt18 1.0 1 -1 78 {} {0.4942 0.74002 0.07918} Pt19 1.0 1 -1 78 {} {-0.0058 0.49002 0.07918} Pt20 1.0 1 -1 78 {} {0.4942 -0.00998 0.07918} Pt21 1.0 1 -1 78 {} {0.2442 0.24002 0.07918} Pt22 1.0 1 -1 78 {} {0.2442 -0.00998 0.07918} Pt23 1.0 1 -1 78 {} {-0.0058 0.24002 0.07918} Pt24 1.0 1 -1 78 {} {0.4942 0.49002 0.07918} Pt25 1.0 1 -1 78 {} {0.2442 0.74002 0.07918} Pt26 1.0 1 -1 78 {} {0.2442 0.49002 0.07918} Pt27 1.0 1 -1 78 {} {-0.0058 0.74002 0.07918} Pt28 1.0 1 -1 78 {} {0.7442 0.24002 0.07918} Pt29 1.0 1 -1 78 {} {0.7442 -0.00998 0.07918} Pt30 1.0 1 -1 78 {} {0.4942 0.24002 0.07918} Pt31 1.0 1 -1 78 {} {-0.0058 -0.00998 0.07918} Pt32 1.0 1 -1 78 {} {0.32767 0.32244 0.15677} Pt33 1.0 1 -1 78 {} {0.07806 0.57285 0.15762} Pt34 1.0 1 -1 78 {} {0.07742 0.32157 0.15728} Pt35 1.0 1 -1 78 {} {0.82805 0.57221 0.15647} Pt36 1.0 1 -1 78 {} {0.57736 0.07257 0.1568} Pt37 1.0 1 -1 78 {} {0.57772 0.82255 0.15666} Pt38 1.0 1 -1 78 {} {0.32589 0.07317 0.15734} Pt39 1.0 1 -1 78 {} {0.82789 0.82325 0.15766} Pt40 1.0 1 -1 78 {} {0.57756 0.57239 0.15677} Pt41 1.0 1 -1 78 {} {0.57822 0.3222 0.15661} Pt42 1.0 1 -1 78 {} {0.32617 0.57352 0.15749} Pt43 1.0 1 -1 78 {} {0.82743 0.32226 0.1568} Pt44 1.0 1 -1 78 {} {0.32717 0.82247 0.15674} Pt45 1.0 1 -1 78 {} {0.07761 0.07349 0.1572} Pt46 1.0 1 -1 78 {} {0.07615 0.82261 0.15832} Pt47 1.0 1 -1 78 {} {0.8287 0.07146 0.15725} Pt48 1.0 1 -1 78 {} {0.41262 0.40237 0.23569} Pt49 1.0 1 -1 78 {} {0.41136 0.15415 0.23593} Pt50 1.0 1 -1 78 {} {0.16036 0.40346 0.23547} Pt51 1.0 1 -1 78 {} {0.66001 0.15562 0.23613} Pt52 1.0 1 -1 78 {} {0.16055 0.65417 0.23794} Pt53 1.0 1 -1 78 {} {0.90782 0.9073 0.23973} Pt54 1.0 1 -1 78 {} {0.90781 0.65474 0.2358} Pt55 1.0 1 -1 78 {} {0.65949 0.90483 0.23612} Pt56 1.0 1 -1 78 {} {0.1605 0.15504 0.2397} Pt57 1.0 1 -1 78 {} {0.90963 0.40562 0.23604} Pt58 1.0 1 -1 78 {} {0.90969 0.15624 0.23595} Pt59 1.0 1 -1 78 {} {0.66115 0.40454 0.23638} Pt60 1.0 1 -1 78 {} {0.41167 0.90507 0.23585} Pt61 1.0 1 -1 78 {} {0.41292 0.65541 0.23579} Pt62 1.0 1 -1 78 {} {0.16079 0.90645 0.23534} Pt63 1.0 1 -1 78 {} {0.66092 0.65488 0.23655} Pt64 1.0 1 -1 8 {} {0.50301 0.57647 0.39676} O1 1.0 1 -1 8 {} {0.59258 0.3977 0.34372} O2 1.0 1 -1 8 {} {0.39981 0.61707 0.32941} O3 1.0 1 -1 8 {} {0.16213 0.65389 0.31437} O4 1.0 1 -1 8 {} {0.64507 0.57943 0.35247} O5 1.0 1 -1 16 {} {0.51756 0.54673 0.35846} S1 1.0 1 -1 1 {} {0.82253 0.86984 0.29654} H1 1.0 1 -1 1 {} {0.60193 0.38859 0.30893} H2 1.0 1 -1 1 {} {0.09927 0.7428 0.32236} H3 1.0 1 -1 1 {} {0.24923 0.63994 0.32332} H4 1.0 1 -1 1 {} {0.66269 0.57544 0.32231} H5 1.0 1 -1 1 {} {1.08091 0.21803 0.30576} H6 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} {11.0869 11.0869 29.0524 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0869 0 0} {5.54345 9.60153704922 0} {0 0 29.0524}} {{0.0901965382569 0 0} {-0.0520749956426 0.104149991285 0} {0 0 0.0344205642219}} @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 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 74 68 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 63 35 0 0 38 34 0 0 71 65 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 54 33 0 0 56 50 0 0 56 49 0 0 69 64 0 2 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 72 67 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 69 68 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 69 65 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 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 73 67 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 2 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 59 51 {0 0 0} 0 52 45 56 {0 0 0} 0 53 23 43 {0 0 0} 0 54 14 10 {0 -1 0} 0 55 36 32 {0 0 0} 0 56 36 51 {0 0 0} 0 57 5 28 {0 0 0} 0 58 21 32 {0 0 0} 0 59 57 58 {0 0 0} 0 60 4 23 {0 0 0} 0 61 0 9 {0 0 0} 0 62 60 56 {0 1 0} 0 63 56 34 {0 0 0} 0 64 42 40 {0 0 0} 0 65 34 21 {0 0 0} 0 66 26 21 {0 0 0} 0 67 50 54 {-1 0 0} 0 68 8 3 {1 0 0} 0 69 47 28 {0 0 0} 0 70 33 34 {0 0 0} 0 71 4 9 {0 0 0} 0 72 18 40 {0 0 0} 0 73 45 43 {-1 0 0} 0 74 62 61 {0 0 0} 0 75 16 0 {0 0 0} 0 76 46 42 {0 0 0} 0 77 24 28 {0 0 0} 0 78 7 3 {0 -1 0} 0 79 68 74 {0 0 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 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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 68 69 {0 0 0} 0 203 7 15 {0 0 0} 0 204 38 56 {0 0 0} 0 205 35 33 {1 0 0} 0 206 6 28 {0 0 0} 0 207 19 33 {1 0 0} 0 208 51 58 {0 0 0} 0 209 50 34 {0 0 0} 0 210 35 39 {0 0 0} 0 211 35 40 {0 0 0} 0 212 0 4 {0 0 0} 0 213 13 26 {0 0 0} 0 214 26 15 {0 0 0} 0 215 41 28 {0 0 0} 0 216 63 61 {0 0 0} 0 217 41 47 {0 0 0} 0 218 11 15 {0 0 0} 0 219 53 62 {1 0 0} 0 220 17 28 {0 0 0} 0 221 54 55 {0 0 0} 0 222 40 61 {0 0 0} 0 223 32 42 {0 0 0} 0 224 1 20 {0 0 0} 0 225 38 36 {0 0 0} 0 226 24 42 {0 0 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 65 69 {0 0 0} 0 262 13 24 {0 0 0} 0 263 49 51 {0 0 0} 0 264 8 11 {1 0 0} 0 265 18 2 {0 0 0} 0 266 34 32 {0 0 0} 0 267 30 29 {0 -1 0} 0 268 55 39 {0 0 0} 0 269 25 26 {0 0 0} 0 270 47 58 {0 0 0} 0 271 10 1 {0 0 0} 0 272 5 6 {0 0 0} 0 273 16 39 {0 0 0} 0 274 62 58 {-1 1 0} 0 275 27 11 {1 0 0} 0 276 24 6 {0 0 0} 0 277 60 61 {0 0 0} 0 278 59 61 {0 0 0} 0 279 44 42 {0 0 0} 0 280 44 61 {0 0 0} 0 281 43 17 {0 0 0} 0 282 28 23 {0 0 0} 0 283 26 19 {-1 0 0} 0 284 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 73 67 {0 0 0} 0 303 35 16 {0 0 0} 0 304 42 48 {0 0 0} 0 305 26 11 {0 0 0} 0 306 63 37 {0 0 0} 0 307 26 30 {0 0 0} 0 308 31 25 {1 0 0} 0 309 40 37 {0 0 0} 0 310 39 37 {0 0 0} 0 311 17 24 {0 0 0} 0 312 24 18 {0 0 0} 0 313 36 20 {0 -1 0} 0 314 7 23 {-1 0 0} 0 315 15 13 {0 0 0} 0 316 62 56 {0 1 0} 0 317 8 5 {0 1 0} 0 318 3 25 {0 0 0} 0 319 29 8 {0 0 0} 0 320 40 17 {0 0 0} 0 321 25 42 {0 0 0} 0 322 3 31 {-1 0 0} 0 323 20 21 {0 1 0} 0 324 58 45 {1 0 0} 0 325 37 44 {0 0 0} 0 326 27 26 {1 0 0} 0 327 22 25 {0 0 0} 0 328 52 53 {-1 0 0} 0 329 20 38 {0 1 0} 0 330 60 37 {0 0 0} 0 331 44 18 {0 0 0} 0 332 66 69 {0 0 0} 0 333 42 26 {0 0 0} 0 334 12 5 {0 0 0} 0 335 39 53 {0 0 0} 0 336 8 31 {0 0 0} 0 337 61 42 {0 0 0} 0 338 57 56 {1 0 0} 0 339 27 31 {0 0 0} 0 340 29 28 {0 1 0} 0 341 18 25 {0 0 0} 0 342 10 20 {0 0 0} 0 343 47 51 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end} initialimage2 {@Title M653-VERSTEL-neb0_image02.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 {} {0.66435 0.66268 0.00051} Pt1 1.0 1 -1 78 {} {0.41435 0.91268 0.00051} Pt2 1.0 1 -1 78 {} {0.41435 0.66268 0.00051} Pt3 1.0 1 -1 78 {} {0.16435 0.91268 0.00051} Pt4 1.0 1 -1 78 {} {0.91435 0.41268 0.00051} Pt5 1.0 1 -1 78 {} {0.91435 0.16268 0.00051} Pt6 1.0 1 -1 78 {} {0.66435 0.41268 0.00051} Pt7 1.0 1 -1 78 {} {0.16435 0.16268 0.00051} Pt8 1.0 1 -1 78 {} {0.91435 0.91268 0.00051} Pt9 1.0 1 -1 78 {} {0.91435 0.66268 0.00051} Pt10 1.0 1 -1 78 {} {0.66435 0.91268 0.00051} Pt11 1.0 1 -1 78 {} {0.16435 0.66268 0.00051} Pt12 1.0 1 -1 78 {} {0.66435 0.16268 0.00051} Pt13 1.0 1 -1 78 {} {0.41435 0.41268 0.00051} Pt14 1.0 1 -1 78 {} {0.41435 0.16268 0.00051} Pt15 1.0 1 -1 78 {} {0.16435 0.41268 0.00051} Pt16 1.0 1 -1 78 {} {0.74768 0.74601 0.07841} Pt17 1.0 1 -1 78 {} {0.74768 0.49601 0.07841} Pt18 1.0 1 -1 78 {} {0.49768 0.74601 0.07841} Pt19 1.0 1 -1 78 {} {-0.00232 0.49601 0.07841} Pt20 1.0 1 -1 78 {} {0.49768 -0.00399 0.07841} Pt21 1.0 1 -1 78 {} {0.24768 0.24601 0.07841} Pt22 1.0 1 -1 78 {} {0.24768 -0.00399 0.07841} Pt23 1.0 1 -1 78 {} {-0.00232 0.24601 0.07841} Pt24 1.0 1 -1 78 {} {0.49768 0.49601 0.07841} Pt25 1.0 1 -1 78 {} {0.24768 0.74601 0.07841} Pt26 1.0 1 -1 78 {} {0.24768 0.49601 0.07841} Pt27 1.0 1 -1 78 {} {-0.00232 0.74601 0.07841} Pt28 1.0 1 -1 78 {} {0.74768 0.24601 0.07841} Pt29 1.0 1 -1 78 {} {0.74768 -0.00399 0.07841} Pt30 1.0 1 -1 78 {} {0.49768 0.24601 0.07841} Pt31 1.0 1 -1 78 {} {-0.00232 -0.00399 0.07841} Pt32 1.0 1 -1 78 {} {0.33168 0.32865 0.15636} Pt33 1.0 1 -1 78 {} {0.08163 0.57896 0.15678} Pt34 1.0 1 -1 78 {} {0.08101 0.32808 0.15605} Pt35 1.0 1 -1 78 {} {0.8314 0.57803 0.15583} Pt36 1.0 1 -1 78 {} {0.58109 0.07865 0.1561} Pt37 1.0 1 -1 78 {} {0.58113 0.82838 0.15602} Pt38 1.0 1 -1 78 {} {0.33032 0.0789 0.15625} Pt39 1.0 1 -1 78 {} {0.83104 0.82891 0.15642} Pt40 1.0 1 -1 78 {} {0.58114 0.57829 0.15602} Pt41 1.0 1 -1 78 {} {0.58099 0.32892 0.15618} Pt42 1.0 1 -1 78 {} {0.3302 0.57894 0.15699} Pt43 1.0 1 -1 78 {} {0.83106 0.32821 0.15612} Pt44 1.0 1 -1 78 {} {0.33094 0.82846 0.15602} Pt45 1.0 1 -1 78 {} {0.08095 0.07889 0.15617} Pt46 1.0 1 -1 78 {} {0.08088 0.828 0.15706} Pt47 1.0 1 -1 78 {} {0.83157 0.07841 0.1561} Pt48 1.0 1 -1 78 {} {0.41668 0.40873 0.236} Pt49 1.0 1 -1 78 {} {0.41489 0.15994 0.23532} Pt50 1.0 1 -1 78 {} {0.16408 0.40916 0.23474} Pt51 1.0 1 -1 78 {} {0.66455 0.16066 0.23537} Pt52 1.0 1 -1 78 {} {0.16341 0.66131 0.237} Pt53 1.0 1 -1 78 {} {0.91188 0.91324 0.23657} Pt54 1.0 1 -1 78 {} {0.91173 0.661 0.23494} Pt55 1.0 1 -1 78 {} {0.66353 0.91101 0.23541} Pt56 1.0 1 -1 78 {} {0.16445 0.16082 0.23681} Pt57 1.0 1 -1 78 {} {0.91416 0.41087 0.23534} Pt58 1.0 1 -1 78 {} {0.91429 0.16141 0.23543} Pt59 1.0 1 -1 78 {} {0.66559 0.41057 0.23575} Pt60 1.0 1 -1 78 {} {0.41497 0.91095 0.23531} Pt61 1.0 1 -1 78 {} {0.41692 0.66143 0.23537} Pt62 1.0 1 -1 78 {} {0.16493 0.91242 0.235} Pt63 1.0 1 -1 78 {} {0.66472 0.66076 0.23566} Pt64 1.0 1 -1 8 {} {0.49462 0.59016 0.36482} O1 1.0 1 -1 8 {} {0.63283 0.36313 0.3421} O2 1.0 1 -1 8 {} {0.40439 0.50586 0.32737} O3 1.0 1 -1 8 {} {0.16148 0.6612 0.31378} O4 1.0 1 -1 8 {} {0.66791 0.51756 0.37147} O5 1.0 1 -1 16 {} {0.5105 0.48906 0.35746} S1 1.0 1 -1 1 {} {0.62232 0.71563 0.30384} H1 1.0 1 -1 1 {} {0.64443 0.35897 0.30719} H2 1.0 1 -1 1 {} {0.14612 0.74259 0.32181} H3 1.0 1 -1 1 {} {0.24934 0.60271 0.322} H4 1.0 1 -1 1 {} {0.72487 0.46333 0.35439} H5 1.0 1 -1 1 {} {0.84512 0.41398 0.34051} H6 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} {11.0869 11.0869 29.05241 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0869 0 0} {5.54345 9.60153704922 0} {0 0 29.05241}} {{0.0901965382569 0 0} {-0.0520749956426 0.104149991285 0} {0 0 0.0344205523741}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 27 8 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 49 32 0 0 50 32 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 52 33 0 0 29 20 0 0 39 36 0 0 22 20 0 0 31 22 0 0 17 6 0 0 21 19 0 0 14 1 0 0 23 22 0 0 21 14 0 0 6 2 0 0 25 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 42 41 0 0 27 19 0 0 44 38 0 0 47 31 0 0 22 18 0 0 13 2 0 0 39 29 0 0 17 16 0 0 32 30 0 0 20 14 0 0 16 10 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 62 46 0 0 7 5 0 0 21 7 0 0 10 9 0 0 29 16 0 0 37 18 0 0 2 1 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 74 68 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 63 35 0 0 38 34 0 0 71 65 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 54 33 0 0 56 50 0 0 56 49 0 0 69 64 0 2 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 72 67 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 69 65 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 1 0 0 0 50 49 0 0 19 17 0 0 47 29 0 0 63 57 0 0 45 44 0 0 45 23 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 19 16 0 0 20 16 0 0 59 41 0 0 44 22 0 0 29 27 0 0 12 10 0 0 41 36 0 0 73 67 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 2 42 26 0 0 12 5 0 0 53 39 0 0 31 8 0 0 61 42 0 0 57 56 0 0 31 27 0 0 29 28 0 0 25 18 0 0 20 10 0 0 51 47 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 62 44 {0 0 0} 0 1 46 25 {0 0 0} 0 2 8 27 {0 0 0} 0 3 11 9 {-1 0 0} 0 4 54 63 {0 0 0} 0 5 46 44 {0 0 0} 0 6 45 47 {-1 0 0} 0 7 32 49 {0 0 0} 0 8 32 50 {0 0 0} 0 9 13 6 {0 0 0} 0 10 57 34 {1 0 0} 0 11 55 36 {0 1 0} 0 12 45 38 {0 0 0} 0 13 37 20 {0 0 0} 0 14 52 33 {0 0 0} 0 15 29 20 {0 0 0} 0 16 39 36 {0 1 0} 0 17 22 20 {0 0 0} 0 18 22 31 {-1 0 0} 0 19 17 6 {0 0 0} 0 20 19 21 {1 0 0} 0 21 1 14 {0 1 0} 0 22 22 23 {-1 1 0} 0 23 21 14 {0 0 0} 0 24 6 2 {0 0 0} 0 25 25 2 {0 0 0} 0 26 13 14 {0 0 0} 0 27 60 38 {0 1 0} 0 28 57 59 {0 0 0} 0 29 42 41 {0 0 0} 0 30 19 27 {0 0 0} 0 31 44 38 {0 1 0} 0 32 47 31 {0 -1 0} 0 33 18 22 {0 0 0} 0 34 2 13 {0 0 0} 0 35 39 29 {0 0 0} 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0 241 12 29 {0 -1 0} 0 242 42 52 {0 0 0} 0 243 29 36 {0 1 0} 0 244 3 11 {0 0 0} 0 245 26 33 {0 0 0} 0 246 55 60 {0 0 0} 0 247 33 39 {-1 0 0} 0 248 33 46 {0 0 0} 0 249 2 24 {0 0 0} 0 250 54 35 {0 0 0} 0 251 40 41 {0 0 0} 0 252 40 59 {0 0 0} 0 253 1 18 {0 0 0} 0 254 61 48 {0 0 0} 0 255 24 41 {0 0 0} 0 256 46 31 {-1 0 0} 0 257 52 62 {0 0 0} 0 258 47 53 {0 -1 0} 0 259 28 43 {0 0 0} 0 260 65 69 {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 0 1 {0 0 0} 0 284 50 49 {0 0 0} 0 285 19 17 {0 0 0} 0 286 47 29 {0 -1 0} 0 287 63 57 {0 0 0} 0 288 45 44 {0 -1 0} 0 289 23 45 {1 0 0} 0 290 32 38 {0 0 0} 0 291 16 9 {0 0 0} 0 292 7 4 {-1 0 0} 0 293 10 0 {0 0 0} 0 294 16 19 {0 0 0} 0 295 16 20 {0 0 0} 0 296 59 41 {0 0 0} 0 297 44 22 {0 0 0} 0 298 29 27 {0 0 0} 0 299 10 12 {0 1 0} 0 300 36 41 {0 0 0} 0 301 73 67 {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}} interpolation_range {full range} lower_finalarea_image 0.8 mapReactionPath 1 max_stepnumber 200 max_stepnumber_dimer 100 maximum_number_rotations 1 maximum_rotation_force 1.0 menu .transitionstatesearch minimum_rotation 0.01 minimum_rotation_force 0.01 number_of_images 5 number_of_images_transitionstatesearch 5 number_of_random_directions 1 number_of_refinements 2 optimize_transitionstate 1 quickmin_damping 0.4 quickmin_damping_dimer 0.4 refineTS 1 refineTS_RMMDIIS 1 refineTSmethod {Elastic Band Methods} refine_transitionstate {all identified saddle points} relaxalgo RMM-DIIS search_transitionstate {for the highest saddle point only} shift_dimer 0 spring_constant 5 starting_image 0.0 step_size 0.01 step_size_max 0.1 summary {Pt64SO5H6 (P1) ~ M653-VERSTEL-neb0_image00.cif -- File C:/Users/LAMM-Vasp/Desktop/M653-VERSTEL-neb0_image00.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 = 0.25 IDIPOL = 3 LDIPOL = .TRUE.} file_return Normal fixcharg 0 functional {Density functional} gwr_nomega 16 gwr_sigma 0.1 gwr_tempmode {T = 0K (systems with band gap)} hybrid_functional HSE06 ibrion -1 icharg {Atomic charge densities} images 3 increase_encut 0 indepParticleApprox_TimeEv 0 initialDimerDir {} iniwav {Random numbers} involveMLFF_MD 0 isif {} ismear Methfessel-Paxton ispin 0 istart 0 isym {} iwave {from scratch} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set mesh parameters explicitly} kSpacing 0.5 kblock {} kpoints {} lEoF 0 l_parameter {} laechg 0 lcharg 0 ldapu {Standard LDA or GGA} lefg 0 lelf 0 lepsilon 0 lhyperfine 0 lmaxHF {lmax = 4} lmaxaeGW {full shape up to lmax = 4} lmaxmp2 {up to lmax = 2} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Reciprocal space} lscalapack 0 lsol 0 lspectral 1 ltmp2_nomega 6 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism Spin-polarized maxbandpoints 40 maxmem {} meta-GGA revTPSS modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 3 nkxmult 1 nky 3 nkymult 1 nkz 1 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 1 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 1 H 78 Pt 16 S}} potim {} prec Accurate precision Accurate precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 response 0 response_ismear {Tetrahedron with Bloechl corrections} response_kmesh {as for DOS and optics} response_mporder 1 response_sigma 0.2 response_sigmaGauss 0.05 restart_MLFF {} restart_MLFF_prefix {} restart_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} rpar_calculation {single point energy (all systems)} rpar_convergence 0.02 rpar_mintrjfrequency 1 rpar_nomega 12 rpar_nsteps 100 rpar_sigma 0.1 rpar_tempmode {T = 0K (systems with band gap)} scissors {} sigma 0.05 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 1.5426489656050582 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 M653-VERSTEL-neb0_image00.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 {} {0.66667 0.66667 0} Pt1 1.0 1 1 78 {} {0.41667 0.91667 0} Pt2 1.0 1 1 78 {} {0.41667 0.66667 0} Pt3 1.0 1 1 78 {} {0.16667 0.91667 0} Pt4 1.0 1 1 78 {} {0.91667 0.41667 0} Pt5 1.0 1 1 78 {} {0.91667 0.16667 0} Pt6 1.0 1 1 78 {} {0.66667 0.41667 0} Pt7 1.0 1 1 78 {} {0.16667 0.16667 0} Pt8 1.0 1 1 78 {} {0.91667 0.91667 0} Pt9 1.0 1 1 78 {} {0.91667 0.66667 0} Pt10 1.0 1 1 78 {} {0.66667 0.91667 0} Pt11 1.0 1 1 78 {} {0.16667 0.66667 0} Pt12 1.0 1 1 78 {} {0.66667 0.16667 0} Pt13 1.0 1 1 78 {} {0.41667 0.41667 0} Pt14 1.0 1 1 78 {} {0.41667 0.16667 0} Pt15 1.0 1 1 78 {} {0.16667 0.41667 0} Pt16 1.0 1 1 78 {} {0.75 0.75 0.0779} Pt17 1.0 1 1 78 {} {0.75 0.5 0.0779} Pt18 1.0 1 1 78 {} {0.5 0.75 0.0779} Pt19 1.0 1 1 78 {} {0 0.5 0.0779} Pt20 1.0 1 1 78 {} {0.5 0 0.0779} Pt21 1.0 1 1 78 {} {0.25 0.25 0.0779} Pt22 1.0 1 1 78 {} {0.25 0 0.0779} Pt23 1.0 1 1 78 {} {0 0.25 0.0779} Pt24 1.0 1 1 78 {} {0.5 0.5 0.0779} Pt25 1.0 1 1 78 {} {0.25 0.75 0.0779} Pt26 1.0 1 1 78 {} {0.25 0.5 0.0779} Pt27 1.0 1 1 78 {} {0 0.75 0.0779} Pt28 1.0 1 1 78 {} {0.75 0.25 0.0779} Pt29 1.0 1 1 78 {} {0.75 0 0.0779} Pt30 1.0 1 1 78 {} {0.5 0.25 0.0779} Pt31 1.0 1 1 78 {} {0 0 0.0779} Pt32 1.0 1 1 78 {} {0.33435 0.3328 0.15608} Pt33 1.0 1 1 78 {} {0.08401 0.58304 0.15622} Pt34 1.0 1 1 78 {} {0.0834 0.33242 0.15523} Pt35 1.0 1 1 78 {} {0.83363 0.58191 0.1554} Pt36 1.0 1 1 78 {} {0.58358 0.0827 0.15564} Pt37 1.0 1 1 78 {} {0.5834 0.83227 0.1556} Pt38 1.0 1 1 78 {} {0.33327 0.08272 0.15553} Pt39 1.0 1 1 78 {} {0.83314 0.83269 0.15559} Pt40 1.0 1 1 78 {} {0.58353 0.58222 0.15553} Pt41 1.0 1 1 78 {} {0.58283 0.3334 0.15589} Pt42 1.0 1 1 78 {} {0.33289 0.58256 0.15665} Pt43 1.0 1 1 78 {} {0.83348 0.33218 0.15567} Pt44 1.0 1 1 78 {} {0.33345 0.83245 0.15554} Pt45 1.0 1 1 78 {} {0.08317 0.08249 0.15549} Pt46 1.0 1 1 78 {} {0.08403 0.8316 0.15622} Pt47 1.0 1 1 78 {} {0.83349 0.08305 0.15533} Pt48 1.0 1 1 78 {} {0.41939 0.41297 0.2362} Pt49 1.0 1 1 78 {} {0.41724 0.1638 0.23491} Pt50 1.0 1 1 78 {} {0.16656 0.41296 0.23425} Pt51 1.0 1 1 78 {} {0.66758 0.16403 0.23487} Pt52 1.0 1 1 78 {} {0.16531 0.66608 0.23637} Pt53 1.0 1 1 78 {} {0.91459 0.9172 0.23446} Pt54 1.0 1 1 78 {} {0.91434 0.66518 0.23437} Pt55 1.0 1 1 78 {} {0.66622 0.91514 0.23494} Pt56 1.0 1 1 78 {} {0.16708 0.16468 0.23488} Pt57 1.0 1 1 78 {} {0.91718 0.41437 0.23488} Pt58 1.0 1 1 78 {} {0.91736 0.16486 0.23509} Pt59 1.0 1 1 78 {} {0.66855 0.4146 0.23533} Pt60 1.0 1 1 78 {} {0.41717 0.91487 0.23495} Pt61 1.0 1 1 78 {} {0.41959 0.66545 0.23509} Pt62 1.0 1 1 78 {} {0.16769 0.9164 0.23478} Pt63 1.0 1 1 78 {} {0.66726 0.66469 0.23506} Pt64 1.0 1 1 8 {} {0.48903 0.59929 0.34353} O1 1.0 1 1 8 {} {0.65966 0.34009 0.34101} O2 1.0 1 1 8 {} {0.40744 0.43172 0.32601} O3 1.0 1 1 8 {} {0.16105 0.66608 0.31338} O4 1.0 1 1 8 {} {0.68313 0.47631 0.38414} O5 1.0 1 1 16 {} {0.5058 0.45061 0.35679} S1 1.0 1 1 1 {} {0.48885 0.61283 0.30871} H1 1.0 1 1 1 {} {0.67276 0.33923 0.30603} H2 1.0 1 1 1 {} {0.17736 0.74246 0.32144} H3 1.0 1 1 1 {} {0.24942 0.5779 0.32112} H4 1.0 1 1 1 {} {0.76632 0.38859 0.37577} H5 1.0 1 1 1 {} {0.68793 0.54461 0.36367} H6 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} {11.0869 11.0869 29.05241 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0869 0 0} {5.54345 9.60153704922 0} {0 0 29.05241}} {{0.0901965382569 0 0} {-0.0520749956426 0.104149991285 0} {0 0 0.0344205523741}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 49 32 0 0 50 32 0 0 29 10 0 0 13 6 0 0 23 5 0 0 22 7 0 0 67 52 0 0 57 34 0 0 55 36 0 0 45 38 0 0 52 33 0 0 30 20 0 0 29 20 0 0 22 3 0 0 39 36 0 0 22 20 0 0 17 6 0 0 46 31 0 0 38 22 0 0 14 1 0 0 20 14 0 0 21 14 0 0 6 2 0 0 25 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 42 41 0 0 46 27 0 0 27 19 0 0 44 38 0 0 47 29 0 0 13 2 0 0 17 16 0 0 32 30 0 0 31 8 0 0 31 29 0 0 16 10 0 0 35 17 0 0 48 32 0 0 30 24 0 0 75 68 0 0 62 46 0 0 7 5 0 0 21 7 0 0 10 9 0 0 37 18 0 0 35 19 0 0 22 1 0 0 2 1 0 0 59 51 0 0 56 45 0 0 25 22 0 0 14 10 0 0 36 32 0 0 51 36 0 0 28 5 0 0 32 21 0 0 58 57 0 0 27 26 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 26 19 0 0 26 21 0 0 54 50 0 0 8 3 0 0 47 28 0 0 34 33 0 0 9 4 0 0 40 18 0 0 45 43 0 0 62 61 0 0 16 0 0 0 46 42 0 0 28 24 0 0 7 3 0 0 74 68 0 0 58 56 0 0 31 23 0 0 9 8 0 0 10 8 0 0 55 53 0 0 2 0 0 0 31 27 0 0 15 4 0 0 52 50 0 0 55 37 0 0 36 30 0 0 36 29 0 0 12 8 0 0 17 4 0 0 35 34 0 0 28 12 0 0 15 9 0 0 55 51 0 0 49 36 0 0 6 0 0 0 62 45 0 0 13 12 0 0 49 38 0 0 27 25 0 0 63 35 0 0 34 19 0 0 38 34 0 0 71 65 0 0 58 53 0 0 52 48 0 0 11 2 0 0 62 60 0 0 7 1 0 0 31 22 0 0 28 23 0 0 54 53 0 0 37 16 0 0 31 25 0 0 23 22 0 0 18 0 0 0 59 48 0 0 57 50 0 0 37 35 0 0 58 43 0 0 53 51 0 0 29 8 0 0 20 10 0 0 14 7 0 0 30 28 0 0 29 28 0 0 30 21 0 0 13 11 0 0 43 35 0 0 5 3 0 0 30 13 0 0 54 33 0 0 56 50 0 0 56 49 0 0 19 17 0 0 70 64 0 0 69 64 0 0 54 52 0 0 37 36 0 0 51 48 0 0 41 32 0 0 19 16 0 0 53 46 0 0 51 41 0 0 33 32 0 0 29 27 0 0 23 7 0 0 54 39 0 0 32 26 0 0 38 21 0 0 26 24 0 0 31 5 0 0 45 34 0 0 23 21 0 0 17 0 0 0 12 6 0 0 21 15 0 0 15 14 0 0 46 45 0 0 46 39 0 0 47 36 0 0 3 2 0 0 23 19 0 0 27 9 0 0 50 48 0 0 49 48 0 0 18 17 0 0 19 9 0 0 6 4 0 0 63 55 0 0 50 33 0 0 44 40 0 0 57 54 0 0 63 40 0 0 38 20 0 0 31 3 0 0 25 24 0 0 61 52 0 0 43 34 0 0 55 49 0 0 30 14 0 0 19 15 0 0 52 46 0 0 59 58 0 0 57 35 0 0 47 46 0 0 43 41 0 0 3 1 0 0 59 43 0 0 37 20 0 0 72 67 0 0 38 37 0 0 23 17 0 0 41 30 0 0 18 16 0 0 48 41 0 0 25 11 0 0 5 4 0 0 47 43 0 0 40 24 0 0 43 40 0 0 15 7 0 0 56 38 0 0 22 18 0 0 35 33 0 0 39 29 0 0 28 6 0 0 58 51 0 0 29 16 0 0 50 34 0 0 39 35 0 0 40 35 0 0 4 0 0 0 26 13 0 0 21 20 0 0 21 19 0 0 26 15 0 0 41 28 0 0 63 61 0 0 47 41 0 0 15 11 0 0 62 53 0 0 28 17 0 0 55 54 0 0 61 40 0 0 42 32 0 0 38 36 0 0 42 24 0 0 45 31 0 0 60 44 0 0 30 12 0 0 29 12 0 0 63 60 0 0 63 59 0 0 44 25 0 0 47 39 0 0 14 12 0 0 57 43 0 0 60 49 0 0 42 33 0 0 52 42 0 0 11 3 0 0 33 26 0 0 33 27 0 0 60 55 0 0 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 20 18 0 0 30 29 0 0 62 52 0 0 53 47 0 0 43 28 0 0 20 1 0 0 69 65 0 0 24 13 0 0 51 49 0 0 11 8 0 0 18 2 0 0 34 32 0 0 55 39 0 0 26 25 0 0 58 47 0 0 10 1 0 0 6 5 0 0 39 16 0 0 62 58 0 0 24 6 0 0 34 23 0 0 61 60 0 0 61 59 0 0 44 42 0 0 61 44 0 0 43 17 0 0 1 0 0 0 50 49 0 0 36 20 0 0 63 57 0 0 45 44 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 59 41 0 0 31 28 0 0 12 10 0 0 41 36 0 0 73 67 0 0 35 16 0 0 22 21 0 0 47 31 0 0 48 42 0 0 26 11 0 0 27 8 0 0 63 37 0 0 39 27 0 0 30 26 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 15 13 0 0 62 56 0 0 45 22 0 0 8 5 0 0 44 22 0 0 25 3 0 0 40 17 0 0 42 25 0 0 27 16 0 0 58 45 0 0 44 37 0 0 23 4 0 0 20 16 0 0 33 19 0 0 27 11 0 0 53 52 0 0 60 37 0 0 44 18 0 0 43 23 0 0 69 66 0 2 42 26 0 0 12 5 0 0 53 39 0 0 61 42 0 0 45 23 0 0 57 56 0 0 25 18 0 0 19 4 0 0 51 47 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 62 44 {0 0 0} 0 1 46 25 {0 0 0} 0 2 11 9 {-1 0 0} 0 3 54 63 {0 0 0} 0 4 46 44 {0 0 0} 0 5 45 47 {-1 0 0} 0 6 32 49 {0 0 0} 0 7 32 50 {0 0 0} 0 8 29 10 {0 -1 0} 0 9 13 6 {0 0 0} 0 10 5 23 {1 0 0} 0 11 7 22 {0 0 0} 0 12 67 52 {0 0 0} 0 13 57 34 {1 0 0} 0 14 55 36 {0 1 0} 0 15 45 38 {0 0 0} 0 16 52 33 {0 0 0} 0 17 30 20 {0 0 0} 0 18 29 20 {0 0 0} 0 19 22 3 {0 -1 0} 0 20 39 36 {0 1 0} 0 21 22 20 {0 0 0} 0 22 17 6 {0 0 0} 0 23 46 31 {0 1 0} 0 24 22 38 {0 0 0} 0 25 1 14 {0 1 0} 0 26 14 20 {0 0 0} 0 27 21 14 {0 0 0} 0 28 6 2 {0 0 0} 0 29 25 2 {0 0 0} 0 30 13 14 {0 0 0} 0 31 60 38 {0 1 0} 0 32 57 59 {0 0 0} 0 33 42 41 {0 0 0} 0 34 27 46 {0 0 0} 0 35 19 27 {0 0 0} 0 36 44 38 {0 1 0} 0 37 47 29 {0 0 0} 0 38 2 13 {0 0 0} 0 39 17 16 {0 0 0} 0 40 32 30 {0 0 0} 0 41 31 8 {-1 -1 0} 0 42 29 31 {1 0 0} 0 43 10 16 {0 0 0} 0 44 17 35 {0 0 0} 0 45 32 48 {0 0 0} 0 46 24 30 {0 0 0} 0 47 68 75 {0 0 0} 0 48 46 62 {0 0 0} 0 49 7 5 {-1 0 0} 0 50 7 21 {0 0 0} 0 51 10 9 {0 0 0} 0 52 37 18 {0 0 0} 0 53 35 19 {1 0 0} 0 54 22 1 {0 -1 0} 0 55 2 1 {0 0 0} 0 56 59 51 {0 0 0} 0 57 45 56 {0 0 0} 0 58 25 22 {0 1 0} 0 59 14 10 {0 -1 0} 0 60 36 32 {0 0 0} 0 61 36 51 {0 0 0} 0 62 5 28 {0 0 0} 0 63 21 32 {0 0 0} 0 64 57 58 {0 0 0} 0 65 27 26 {0 0 0} 0 66 0 9 {0 0 0} 0 67 60 56 {0 1 0} 0 68 56 34 {0 0 0} 0 69 42 40 {0 0 0} 0 70 34 21 {0 0 0} 0 71 19 26 {0 0 0} 0 72 26 21 {0 0 0} 0 73 50 54 {-1 0 0} 0 74 8 3 {1 0 0} 0 75 47 28 {0 0 0} 0 76 33 34 {0 0 0} 0 77 4 9 {0 0 0} 0 78 18 40 {0 0 0} 0 79 45 43 {-1 0 0} 0 80 62 61 {0 0 0} 0 81 16 0 {0 0 0} 0 82 46 42 {0 0 0} 0 83 24 28 {0 0 0} 0 84 7 3 {0 -1 0} 0 85 68 74 {0 0 0} 0 86 58 56 {1 0 0} 0 87 31 23 {0 0 0} 0 88 8 9 {0 0 0} 0 89 10 8 {0 0 0} 0 90 53 55 {0 0 0} 0 91 2 0 {0 0 0} 0 92 31 27 {0 -1 0} 0 93 4 15 {1 0 0} 0 94 52 50 {0 0 0} 0 95 37 55 {0 0 0} 0 96 30 36 {0 0 0} 0 97 29 36 {0 0 0} 0 98 8 12 {0 1 0} 0 99 17 4 {0 0 0} 0 100 34 35 {-1 0 0} 0 101 28 12 {0 0 0} 0 102 15 9 {-1 0 0} 0 103 51 55 {0 -1 0} 0 104 36 49 {0 0 0} 0 105 6 0 {0 0 0} 0 106 45 62 {0 -1 0} 0 107 13 12 {0 0 0} 0 108 49 38 {0 0 0} 0 109 27 25 {0 0 0} 0 110 35 63 {0 0 0} 0 111 34 19 {0 0 0} 0 112 34 38 {0 0 0} 0 113 71 65 {0 0 0} 0 114 58 53 {0 -1 0} 0 115 48 52 {0 0 0} 0 116 2 11 {0 0 0} 0 117 62 60 {0 0 0} 0 118 7 1 {0 -1 0} 0 119 31 22 {0 0 0} 0 120 28 23 {1 0 0} 0 121 53 54 {0 0 0} 0 122 37 16 {0 0 0} 0 123 31 25 {0 -1 0} 0 124 23 22 {0 0 0} 0 125 0 18 {0 0 0} 0 126 59 48 {0 0 0} 0 127 57 50 {1 0 0} 0 128 37 35 {0 0 0} 0 129 58 43 {0 0 0} 0 130 51 53 {0 -1 0} 0 131 8 29 {0 1 0} 0 132 10 20 {0 1 0} 0 133 14 7 {0 0 0} 0 134 28 30 {0 0 0} 0 135 28 29 {0 0 0} 0 136 21 30 {0 0 0} 0 137 13 11 {0 0 0} 0 138 35 43 {0 0 0} 0 139 5 3 {1 -1 0} 0 140 13 30 {0 0 0} 0 141 54 33 {1 0 0} 0 142 50 56 {0 0 0} 0 143 49 56 {0 0 0} 0 144 19 17 {-1 0 0} 0 145 64 70 {0 0 0} 0 146 64 69 {0 0 0} 0 147 54 52 {1 0 0} 0 148 36 37 {0 -1 0} 0 149 48 51 {0 0 0} 0 150 41 32 {0 0 0} 0 151 16 19 {1 0 0} 0 152 53 46 {1 0 0} 0 153 41 51 {0 0 0} 0 154 33 32 {0 0 0} 0 155 29 27 {1 -1 0} 0 156 23 7 {0 0 0} 0 157 54 39 {0 0 0} 0 158 32 26 {0 0 0} 0 159 38 21 {0 0 0} 0 160 24 26 {0 0 0} 0 161 31 5 {-1 0 0} 0 162 45 34 {0 0 0} 0 163 23 21 {0 0 0} 0 164 0 17 {0 0 0} 0 165 6 12 {0 0 0} 0 166 15 21 {0 0 0} 0 167 14 15 {0 0 0} 0 168 46 45 {0 1 0} 0 169 46 39 {-1 0 0} 0 170 36 47 {0 0 0} 0 171 3 2 {0 0 0} 0 172 19 23 {0 0 0} 0 173 27 9 {-1 0 0} 0 174 48 50 {0 0 0} 0 175 48 49 {0 0 0} 0 176 18 17 {0 0 0} 0 177 19 9 {-1 0 0} 0 178 4 6 {0 0 0} 0 179 55 63 {0 0 0} 0 180 33 50 {0 0 0} 0 181 40 44 {0 0 0} 0 182 54 57 {0 0 0} 0 183 40 63 {0 0 0} 0 184 38 20 {0 0 0} 0 185 31 3 {0 -1 0} 0 186 24 25 {0 0 0} 0 187 61 52 {0 0 0} 0 188 43 34 {1 0 0} 0 189 55 49 {0 1 0} 0 190 30 14 {0 0 0} 0 191 15 19 {0 0 0} 0 192 52 46 {0 0 0} 0 193 58 59 {0 0 0} 0 194 57 35 {0 0 0} 0 195 47 46 {1 -1 0} 0 196 43 41 {0 0 0} 0 197 3 1 {0 0 0} 0 198 43 59 {0 0 0} 0 199 37 20 {0 1 0} 0 200 72 67 {0 0 0} 0 201 37 38 {0 1 0} 0 202 17 23 {1 0 0} 0 203 41 30 {0 0 0} 0 204 18 16 {0 0 0} 0 205 41 48 {0 0 0} 0 206 25 11 {0 0 0} 0 207 4 5 {0 0 0} 0 208 47 43 {0 0 0} 0 209 40 24 {0 0 0} 0 210 40 43 {0 0 0} 0 211 7 15 {0 0 0} 0 212 38 56 {0 0 0} 0 213 18 22 {0 1 0} 0 214 35 33 {1 0 0} 0 215 39 29 {0 1 0} 0 216 6 28 {0 0 0} 0 217 51 58 {0 0 0} 0 218 16 29 {0 1 0} 0 219 50 34 {0 0 0} 0 220 35 39 {0 0 0} 0 221 35 40 {0 0 0} 0 222 0 4 {0 0 0} 0 223 13 26 {0 0 0} 0 224 20 21 {0 0 0} 0 225 19 21 {0 0 0} 0 226 26 15 {0 0 0} 0 227 41 28 {0 0 0} 0 228 63 61 {0 0 0} 0 229 41 47 {0 0 0} 0 230 11 15 {0 0 0} 0 231 53 62 {1 0 0} 0 232 17 28 {0 0 0} 0 233 54 55 {0 0 0} 0 234 40 61 {0 0 0} 0 235 32 42 {0 0 0} 0 236 38 36 {0 0 0} 0 237 24 42 {0 0 0} 0 238 45 31 {0 0 0} 0 239 60 44 {0 0 0} 0 240 30 12 {0 0 0} 0 241 29 12 {0 0 0} 0 242 60 63 {0 0 0} 0 243 59 63 {0 0 0} 0 244 44 25 {0 0 0} 0 245 39 47 {0 1 0} 0 246 14 12 {0 0 0} 0 247 43 57 {0 0 0} 0 248 60 49 {0 1 0} 0 249 42 33 {0 0 0} 0 250 42 52 {0 0 0} 0 251 3 11 {0 0 0} 0 252 26 33 {0 0 0} 0 253 33 27 {0 0 0} 0 254 55 60 {0 0 0} 0 255 33 39 {-1 0 0} 0 256 33 46 {0 0 0} 0 257 2 24 {0 0 0} 0 258 54 35 {0 0 0} 0 259 40 41 {0 0 0} 0 260 40 59 {0 0 0} 0 261 1 18 {0 0 0} 0 262 61 48 {0 0 0} 0 263 24 41 {0 0 0} 0 264 18 20 {0 1 0} 0 265 30 29 {0 0 0} 0 266 52 62 {0 0 0} 0 267 47 53 {0 -1 0} 0 268 28 43 {0 0 0} 0 269 20 1 {0 -1 0} 0 270 65 69 {0 0 0} 0 271 13 24 {0 0 0} 0 272 49 51 {0 0 0} 0 273 8 11 {1 0 0} 0 274 18 2 {0 0 0} 0 275 34 32 {0 0 0} 0 276 55 39 {0 0 0} 0 277 25 26 {0 0 0} 0 278 47 58 {0 0 0} 0 279 10 1 {0 0 0} 0 280 5 6 {0 0 0} 0 281 16 39 {0 0 0} 0 282 62 58 {-1 1 0} 0 283 24 6 {0 0 0} 0 284 23 34 {0 0 0} 0 285 60 61 {0 0 0} 0 286 59 61 {0 0 0} 0 287 44 42 {0 0 0} 0 288 44 61 {0 0 0} 0 289 43 17 {0 0 0} 0 290 0 1 {0 0 0} 0 291 50 49 {0 0 0} 0 292 20 36 {0 0 0} 0 293 63 57 {0 0 0} 0 294 45 44 {0 -1 0} 0 295 32 38 {0 0 0} 0 296 16 9 {0 0 0} 0 297 7 4 {-1 0 0} 0 298 10 0 {0 0 0} 0 299 59 41 {0 0 0} 0 300 31 28 {-1 0 0} 0 301 10 12 {0 1 0} 0 302 36 41 {0 0 0} 0 303 73 67 {0 0 0} 0 304 35 16 {0 0 0} 0 305 21 22 {0 0 0} 0 306 47 31 {1 0 0} 0 307 42 48 {0 0 0} 0 308 26 11 {0 0 0} 0 309 8 27 {1 0 0} 0 310 63 37 {0 0 0} 0 311 27 39 {-1 0 0} 0 312 26 30 {0 0 0} 0 313 40 37 {0 0 0} 0 314 39 37 {0 0 0} 0 315 17 24 {0 0 0} 0 316 24 18 {0 0 0} 0 317 15 13 {0 0 0} 0 318 62 56 {0 1 0} 0 319 22 45 {0 0 0} 0 320 8 5 {0 1 0} 0 321 22 44 {0 -1 0} 0 322 3 25 {0 0 0} 0 323 40 17 {0 0 0} 0 324 25 42 {0 0 0} 0 325 27 16 {-1 0 0} 0 326 58 45 {1 0 0} 0 327 37 44 {0 0 0} 0 328 4 23 {1 0 0} 0 329 20 16 {0 -1 0} 0 330 19 33 {0 0 0} 0 331 11 27 {0 0 0} 0 332 52 53 {-1 0 0} 0 333 60 37 {0 0 0} 0 334 44 18 {0 0 0} 0 335 23 43 {-1 0 0} 0 336 66 69 {0 0 0} 0 337 42 26 {0 0 0} 0 338 12 5 {0 0 0} 0 339 39 53 {0 0 0} 0 340 61 42 {0 0 0} 0 341 45 23 {0 0 0} 0 342 57 56 {1 0 0} 0 343 18 25 {0 0 0} 0 344 4 19 {1 0 0} 0 345 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 M653-VERSTEL-neb0_image06.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 {} {0.65971 0.65469 0.00154} Pt1 1.0 1 -1 78 {} {0.40971 0.90469 0.00154} Pt2 1.0 1 -1 78 {} {0.40971 0.65469 0.00154} Pt3 1.0 1 -1 78 {} {0.15971 0.90469 0.00154} Pt4 1.0 1 -1 78 {} {0.90971 0.40469 0.00154} Pt5 1.0 1 -1 78 {} {0.90971 0.15469 0.00154} Pt6 1.0 1 -1 78 {} {0.65971 0.40469 0.00154} Pt7 1.0 1 -1 78 {} {0.15971 0.15469 0.00154} Pt8 1.0 1 -1 78 {} {0.90971 0.90469 0.00154} Pt9 1.0 1 -1 78 {} {0.90971 0.65469 0.00154} Pt10 1.0 1 -1 78 {} {0.65971 0.90469 0.00154} Pt11 1.0 1 -1 78 {} {0.15971 0.65469 0.00154} Pt12 1.0 1 -1 78 {} {0.65971 0.15469 0.00154} Pt13 1.0 1 -1 78 {} {0.40971 0.40469 0.00154} Pt14 1.0 1 -1 78 {} {0.40971 0.15469 0.00154} Pt15 1.0 1 -1 78 {} {0.15971 0.40469 0.00154} Pt16 1.0 1 -1 78 {} {0.74304 0.73802 0.07944} Pt17 1.0 1 -1 78 {} {0.74304 0.48802 0.07944} Pt18 1.0 1 -1 78 {} {0.49304 0.73802 0.07944} Pt19 1.0 1 -1 78 {} {-0.00696 0.48802 0.07944} Pt20 1.0 1 -1 78 {} {0.49304 -0.01198 0.07944} Pt21 1.0 1 -1 78 {} {0.24304 0.23802 0.07944} Pt22 1.0 1 -1 78 {} {0.24304 -0.01198 0.07944} Pt23 1.0 1 -1 78 {} {-0.00696 0.23802 0.07944} Pt24 1.0 1 -1 78 {} {0.49304 0.48802 0.07944} Pt25 1.0 1 -1 78 {} {0.24304 0.73802 0.07944} Pt26 1.0 1 -1 78 {} {0.24304 0.48802 0.07944} Pt27 1.0 1 -1 78 {} {-0.00696 0.73802 0.07944} Pt28 1.0 1 -1 78 {} {0.74304 0.23802 0.07944} Pt29 1.0 1 -1 78 {} {0.74304 -0.01198 0.07944} Pt30 1.0 1 -1 78 {} {0.49304 0.23802 0.07944} Pt31 1.0 1 -1 78 {} {-0.00696 -0.01198 0.07944} Pt32 1.0 1 -1 78 {} {0.32634 0.32036 0.15691} Pt33 1.0 1 -1 78 {} {0.07687 0.57081 0.1579} Pt34 1.0 1 -1 78 {} {0.07622 0.31939 0.1577} Pt35 1.0 1 -1 78 {} {0.82693 0.57027 0.15669} Pt36 1.0 1 -1 78 {} {0.57612 0.07054 0.15703} Pt37 1.0 1 -1 78 {} {0.57659 0.8206 0.15687} Pt38 1.0 1 -1 78 {} {0.32442 0.07125 0.1577} Pt39 1.0 1 -1 78 {} {0.82684 0.82136 0.15808} Pt40 1.0 1 -1 78 {} {0.57637 0.57042 0.15701} Pt41 1.0 1 -1 78 {} {0.5773 0.31996 0.15676} Pt42 1.0 1 -1 78 {} {0.32483 0.57171 0.15766} Pt43 1.0 1 -1 78 {} {0.82622 0.32027 0.15703} Pt44 1.0 1 -1 78 {} {0.32592 0.82047 0.15698} Pt45 1.0 1 -1 78 {} {0.0765 0.07168 0.15754} Pt46 1.0 1 -1 78 {} {0.07457 0.82081 0.15874} Pt47 1.0 1 -1 78 {} {0.82774 0.06914 0.15763} Pt48 1.0 1 -1 78 {} {0.41127 0.40025 0.23559} Pt49 1.0 1 -1 78 {} {0.41018 0.15221 0.23613} Pt50 1.0 1 -1 78 {} {0.15912 0.40155 0.23572} Pt51 1.0 1 -1 78 {} {0.6585 0.15393 0.23638} Pt52 1.0 1 -1 78 {} {0.1596 0.65178 0.23825} Pt53 1.0 1 -1 78 {} {0.90647 0.90532 0.24078} Pt54 1.0 1 -1 78 {} {0.90651 0.65265 0.23609} Pt55 1.0 1 -1 78 {} {0.65815 0.90276 0.23635} Pt56 1.0 1 -1 78 {} {0.15918 0.15311 0.24067} Pt57 1.0 1 -1 78 {} {0.90812 0.40386 0.23627} Pt58 1.0 1 -1 78 {} {0.90816 0.15451 0.23612} Pt59 1.0 1 -1 78 {} {0.65967 0.40252 0.23659} Pt60 1.0 1 -1 78 {} {0.41057 0.9031 0.23603} Pt61 1.0 1 -1 78 {} {0.41159 0.6534 0.23593} Pt62 1.0 1 -1 78 {} {0.15941 0.90446 0.23545} Pt63 1.0 1 -1 78 {} {0.65965 0.65291 0.23685} Pt64 1.0 1 -1 8 {} {0.50581 0.5719 0.4074} O1 1.0 1 -1 8 {} {0.57917 0.40922 0.34427} O2 1.0 1 -1 8 {} {0.39828 0.65414 0.33009} O3 1.0 1 -1 8 {} {0.16235 0.65145 0.31457} O4 1.0 1 -1 8 {} {0.63746 0.60005 0.34613} O5 1.0 1 -1 16 {} {0.51991 0.56595 0.35879} S1 1.0 1 -1 1 {} {0.88927 0.92124 0.2941} H1 1.0 1 -1 1 {} {0.58777 0.39846 0.30951} H2 1.0 1 -1 1 {} {0.08365 0.74286 0.32255} H3 1.0 1 -1 1 {} {0.24919 0.65234 0.32376} H4 1.0 1 -1 1 {} {0.64196 0.61281 0.31161} H5 1.0 1 -1 1 {} {1.1595 0.15271 0.29418} H6 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} {11.0869 11.0869 29.0524 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0869 0 0} {5.54345 9.60153704922 0} {0 0 29.0524}} {{0.0901965382569 0 0} {-0.0520749956426 0.104149991285 0} {0 0 0.0344205642219}} @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 67 52 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 59 51 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 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 74 68 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 63 35 0 0 38 34 0 0 71 65 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 54 33 0 0 69 64 0 2 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 72 67 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 69 68 0 0 15 7 0 0 70 53 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 69 65 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 1 0 0 0 50 49 0 0 19 17 0 0 47 29 0 0 63 57 0 0 45 44 0 0 45 23 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 19 16 0 0 20 16 0 0 59 41 0 0 44 22 0 0 29 27 0 0 12 10 0 0 41 36 0 0 73 67 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 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 75 56 0 0 60 37 0 0 44 18 0 0 69 66 0 2 42 26 0 0 12 5 0 0 53 39 0 0 31 8 0 0 61 42 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 67 52 {0 0 0} 0 11 57 34 {1 0 0} 0 12 55 36 {0 1 0} 0 13 45 38 {0 0 0} 0 14 37 20 {0 0 0} 0 15 52 33 {0 0 0} 0 16 29 20 {0 0 0} 0 17 39 36 {0 1 0} 0 18 22 31 {-1 0 0} 0 19 22 20 {0 0 0} 0 20 17 6 {0 0 0} 0 21 19 21 {1 0 0} 0 22 1 14 {0 1 0} 0 23 22 23 {-1 1 0} 0 24 21 14 {0 0 0} 0 25 6 2 {0 0 0} 0 26 25 2 {0 0 0} 0 27 13 14 {0 0 0} 0 28 60 38 {0 1 0} 0 29 57 59 {0 0 0} 0 30 42 41 {0 0 0} 0 31 19 27 {0 0 0} 0 32 44 38 {0 1 0} 0 33 47 31 {0 -1 0} 0 34 18 22 {0 0 0} 0 35 2 13 {0 0 0} 0 36 39 29 {0 0 0} 0 37 17 16 {0 0 0} 0 38 32 30 {0 0 0} 0 39 20 14 {0 1 0} 0 40 10 16 {0 0 0} 0 41 17 35 {0 0 0} 0 42 46 27 {-1 0 0} 0 43 32 48 {0 0 0} 0 44 24 30 {0 0 0} 0 45 46 62 {0 0 0} 0 46 7 5 {-1 0 0} 0 47 7 21 {0 0 0} 0 48 10 9 {0 0 0} 0 49 16 29 {0 0 0} 0 50 37 18 {0 0 0} 0 51 2 1 {0 0 0} 0 52 59 51 {0 0 0} 0 53 23 43 {0 0 0} 0 54 14 10 {0 -1 0} 0 55 36 32 {0 0 0} 0 56 36 51 {0 0 0} 0 57 5 28 {0 0 0} 0 58 21 32 {0 0 0} 0 59 57 58 {0 0 0} 0 60 4 23 {0 0 0} 0 61 0 9 {0 0 0} 0 62 42 40 {0 0 0} 0 63 34 21 {0 0 0} 0 64 26 21 {0 0 0} 0 65 50 54 {-1 0 0} 0 66 8 3 {1 0 0} 0 67 47 28 {0 0 0} 0 68 33 34 {0 0 0} 0 69 4 9 {0 0 0} 0 70 18 40 {0 0 0} 0 71 45 43 {-1 0 0} 0 72 62 61 {0 0 0} 0 73 16 0 {0 0 0} 0 74 46 42 {0 0 0} 0 75 24 28 {0 0 0} 0 76 7 3 {0 -1 0} 0 77 68 74 {0 0 0} 0 78 8 9 {0 0 0} 0 79 10 8 {0 0 0} 0 80 53 55 {0 0 0} 0 81 27 9 {0 0 0} 0 82 2 0 {0 0 0} 0 83 45 22 {0 -1 0} 0 84 4 15 {1 0 0} 0 85 52 50 {0 0 0} 0 86 37 55 {0 0 0} 0 87 30 36 {0 0 0} 0 88 8 12 {0 1 0} 0 89 17 4 {0 0 0} 0 90 34 35 {-1 0 0} 0 91 28 12 {0 0 0} 0 92 15 9 {-1 0 0} 0 93 51 55 {0 -1 0} 0 94 36 49 {0 0 0} 0 95 21 23 {-1 0 0} 0 96 6 0 {0 0 0} 0 97 45 62 {0 -1 0} 0 98 31 28 {0 1 0} 0 99 13 12 {0 0 0} 0 100 49 38 {0 0 0} 0 101 35 63 {0 0 0} 0 102 34 38 {0 0 0} 0 103 71 65 {0 0 0} 0 104 58 53 {0 -1 0} 0 105 48 52 {0 0 0} 0 106 18 20 {0 0 0} 0 107 2 11 {0 0 0} 0 108 39 27 {0 0 0} 0 109 23 34 {1 0 0} 0 110 62 60 {0 0 0} 0 111 7 1 {0 -1 0} 0 112 16 27 {0 0 0} 0 113 53 54 {0 0 0} 0 114 37 16 {0 0 0} 0 115 0 18 {0 0 0} 0 116 7 22 {0 -1 0} 0 117 59 48 {0 0 0} 0 118 57 50 {1 0 0} 0 119 37 35 {0 0 0} 0 120 58 43 {0 0 0} 0 121 51 53 {0 -1 0} 0 122 14 7 {0 0 0} 0 123 28 30 {0 0 0} 0 124 21 30 {0 0 0} 0 125 13 11 {0 0 0} 0 126 35 43 {0 0 0} 0 127 22 3 {0 0 0} 0 128 5 3 {1 -1 0} 0 129 13 30 {0 0 0} 0 130 54 33 {1 0 0} 0 131 64 69 {0 0 0} 0 132 54 52 {1 0 0} 0 133 36 37 {0 -1 0} 0 134 48 51 {0 0 0} 0 135 41 32 {0 0 0} 0 136 53 46 {1 0 0} 0 137 41 51 {0 0 0} 0 138 33 32 {0 0 0} 0 139 54 39 {0 0 0} 0 140 32 26 {0 0 0} 0 141 38 21 {0 0 0} 0 142 24 26 {0 0 0} 0 143 20 30 {0 1 0} 0 144 45 34 {0 0 0} 0 145 0 17 {0 0 0} 0 146 6 12 {0 0 0} 0 147 15 21 {0 0 0} 0 148 14 15 {0 0 0} 0 149 46 45 {0 1 0} 0 150 46 39 {-1 0 0} 0 151 36 47 {0 0 0} 0 152 33 27 {-1 0 0} 0 153 3 2 {0 0 0} 0 154 4 19 {0 0 0} 0 155 19 23 {0 0 0} 0 156 22 21 {0 1 0} 0 157 48 50 {0 0 0} 0 158 48 49 {0 0 0} 0 159 18 17 {0 0 0} 0 160 4 6 {0 0 0} 0 161 55 63 {0 0 0} 0 162 33 50 {0 0 0} 0 163 40 44 {0 0 0} 0 164 54 57 {0 0 0} 0 165 40 63 {0 0 0} 0 166 24 25 {0 0 0} 0 167 1 22 {0 0 0} 0 168 61 52 {0 0 0} 0 169 25 27 {-1 0 0} 0 170 43 34 {1 0 0} 0 171 55 49 {0 1 0} 0 172 30 14 {0 0 0} 0 173 52 46 {0 0 0} 0 174 19 15 {1 0 0} 0 175 19 34 {1 0 0} 0 176 58 59 {0 0 0} 0 177 57 35 {0 0 0} 0 178 47 46 {1 -1 0} 0 179 43 41 {0 0 0} 0 180 3 1 {0 0 0} 0 181 43 59 {0 0 0} 0 182 72 67 {0 0 0} 0 183 37 38 {0 1 0} 0 184 41 30 {0 0 0} 0 185 22 38 {0 1 0} 0 186 18 16 {0 0 0} 0 187 45 31 {-1 -1 0} 0 188 41 48 {0 0 0} 0 189 25 11 {0 0 0} 0 190 4 5 {0 0 0} 0 191 47 43 {0 0 0} 0 192 40 24 {0 0 0} 0 193 23 5 {0 0 0} 0 194 40 43 {0 0 0} 0 195 19 9 {0 0 0} 0 196 10 29 {0 0 0} 0 197 68 69 {0 0 0} 0 198 7 15 {0 0 0} 0 199 53 70 {0 0 0} 0 200 35 33 {1 0 0} 0 201 6 28 {0 0 0} 0 202 19 33 {1 0 0} 0 203 51 58 {0 0 0} 0 204 50 34 {0 0 0} 0 205 35 39 {0 0 0} 0 206 35 40 {0 0 0} 0 207 0 4 {0 0 0} 0 208 13 26 {0 0 0} 0 209 26 15 {0 0 0} 0 210 41 28 {0 0 0} 0 211 63 61 {0 0 0} 0 212 41 47 {0 0 0} 0 213 11 15 {0 0 0} 0 214 53 62 {1 0 0} 0 215 17 28 {0 0 0} 0 216 54 55 {0 0 0} 0 217 40 61 {0 0 0} 0 218 32 42 {0 0 0} 0 219 1 20 {0 0 0} 0 220 38 36 {0 0 0} 0 221 24 42 {0 0 0} 0 222 23 17 {0 0 0} 0 223 60 44 {0 0 0} 0 224 30 12 {0 0 0} 0 225 60 63 {0 0 0} 0 226 59 63 {0 0 0} 0 227 44 25 {0 0 0} 0 228 29 31 {0 0 0} 0 229 39 47 {0 1 0} 0 230 14 12 {0 0 0} 0 231 35 19 {0 0 0} 0 232 31 5 {0 1 0} 0 233 31 23 {0 1 0} 0 234 43 57 {0 0 0} 0 235 60 49 {0 1 0} 0 236 42 33 {0 0 0} 0 237 12 29 {0 -1 0} 0 238 42 52 {0 0 0} 0 239 29 36 {0 1 0} 0 240 3 11 {0 0 0} 0 241 26 33 {0 0 0} 0 242 55 60 {0 0 0} 0 243 33 39 {-1 0 0} 0 244 33 46 {0 0 0} 0 245 2 24 {0 0 0} 0 246 54 35 {0 0 0} 0 247 40 41 {0 0 0} 0 248 40 59 {0 0 0} 0 249 1 18 {0 0 0} 0 250 61 48 {0 0 0} 0 251 24 41 {0 0 0} 0 252 46 31 {-1 0 0} 0 253 52 62 {0 0 0} 0 254 47 53 {0 -1 0} 0 255 28 43 {0 0 0} 0 256 65 69 {0 0 0} 0 257 13 24 {0 0 0} 0 258 49 51 {0 0 0} 0 259 8 11 {1 0 0} 0 260 18 2 {0 0 0} 0 261 34 32 {0 0 0} 0 262 30 29 {0 -1 0} 0 263 55 39 {0 0 0} 0 264 25 26 {0 0 0} 0 265 47 58 {0 0 0} 0 266 10 1 {0 0 0} 0 267 5 6 {0 0 0} 0 268 16 39 {0 0 0} 0 269 62 58 {-1 1 0} 0 270 27 11 {1 0 0} 0 271 24 6 {0 0 0} 0 272 60 61 {0 0 0} 0 273 59 61 {0 0 0} 0 274 44 42 {0 0 0} 0 275 44 61 {0 0 0} 0 276 43 17 {0 0 0} 0 277 28 23 {0 0 0} 0 278 26 19 {-1 0 0} 0 279 0 1 {0 0 0} 0 280 50 49 {0 0 0} 0 281 19 17 {0 0 0} 0 282 47 29 {0 -1 0} 0 283 63 57 {0 0 0} 0 284 45 44 {0 -1 0} 0 285 23 45 {1 0 0} 0 286 32 38 {0 0 0} 0 287 16 9 {0 0 0} 0 288 7 4 {-1 0 0} 0 289 10 0 {0 0 0} 0 290 16 19 {0 0 0} 0 291 16 20 {0 0 0} 0 292 59 41 {0 0 0} 0 293 44 22 {0 0 0} 0 294 29 27 {0 0 0} 0 295 10 12 {0 1 0} 0 296 36 41 {0 0 0} 0 297 73 67 {0 0 0} 0 298 35 16 {0 0 0} 0 299 42 48 {0 0 0} 0 300 26 11 {0 0 0} 0 301 63 37 {0 0 0} 0 302 26 30 {0 0 0} 0 303 31 25 {1 0 0} 0 304 40 37 {0 0 0} 0 305 39 37 {0 0 0} 0 306 17 24 {0 0 0} 0 307 24 18 {0 0 0} 0 308 36 20 {0 -1 0} 0 309 7 23 {-1 0 0} 0 310 15 13 {0 0 0} 0 311 8 5 {0 1 0} 0 312 3 25 {0 0 0} 0 313 29 8 {0 0 0} 0 314 40 17 {0 0 0} 0 315 25 42 {0 0 0} 0 316 3 31 {-1 0 0} 0 317 20 21 {0 1 0} 0 318 58 45 {1 0 0} 0 319 37 44 {0 0 0} 0 320 27 26 {1 0 0} 0 321 22 25 {0 0 0} 0 322 52 53 {-1 0 0} 0 323 20 38 {0 1 0} 0 324 75 56 {0 0 0} 0 325 60 37 {0 0 0} 0 326 44 18 {0 0 0} 0 327 66 69 {0 0 0} 0 328 42 26 {0 0 0} 0 329 12 5 {0 0 0} 0 330 39 53 {0 0 0} 0 331 8 31 {0 0 0} 0 332 61 42 {0 0 0} 0 333 27 31 {0 0 0} 0 334 29 28 {0 1 0} 0 335 18 25 {0 0 0} 0 336 10 20 {0 0 0} 0 337 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 {2024-11-01 07:10:42} job.pid 27174