./db.backup output for 564: 4940072_SO2_t_3991047

Status: running

job.id 564
job.name {Pt64SO4H4  (P1) ~ neb0_image00 (TSS)}
job.description {
}
job.status pending
job.submitted {2024-09-16 07:22:14}
job.started {0000-00-00 00:00:00}
job.finished {0000-00-00 00:00:00}
job.queue 1
job.errormsg {}
job.pid 0
job.userid 1
job.priority 5
job.jobserverid 2
data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 128 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user LAMM-Vasp}
data.script set\ MedeADb\ \"C:/MD/Databases/MedeA.db\"\n#\n#\ Basic\ script\ for\ running\ TransitionStateSearch\ calculations\n#\n\npackage\ require\ database\npackage\ require\ MD.Results\npackage\ require\ TransitionStateSearch\npackage\ require\ Options\npackage\ require\ system\npackage\ require\ Simulation\n\n\nproc\ task\ \{args\}\ \{\}\nnamespace\ eval\ ::MD\ \{\}\n\nputs\ \"Opening\ the\ database\"\n\n#\n#\ Hmmm.\ An\ issue\ with\ SQL\ Server\ and\ MySql\ databases\ here\n#\ Need\ to\ try\ both!\n#\n\nopenMedeADb\ \$MedeADb\n\n#\ Drop\ the\ priority\n#\ if\ \{\[catch\ \{\n#\ \ \ \ \ package\ require\ WinUtil\n#\ \ \ \ \ ::WinUtil::priority\ low\n#\ \}\ msg\]\}\ \{\n#\ \ \ \ \ puts\ \"Unable\ to\ lower\ priority:\ \$msg\"\n#\ \}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'transitionstatesearchoptions'\"\]\ 0\]\]\n::TransitionStateSearch::Options\ transitionstatesearchoptions\neval\ transitionstatesearchoptions\ update\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'system'\"\]\ 0\]\]\nSystem\ system\ -data\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'finalsystem'\"\]\ 0\]\]\nif\ \{\$tmp\ !=\ \"\"\}\ \{\n\ \ \ \ System\ finalsystem\ -data\ \$tmp\n\}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'simulationoptions'\"\]\ 0\]\]\nSimulation::Options\ simulationoptions\neval\ simulationoptions\ update\ \$tmp\n\n\tset\ engine\ \[transitionstatesearchoptions\ get\ engine\]\n\tswitch\ \$engine\ \{\n\t\ \ \ \ VASP46\ \ \{\n\t\tpackage\ require\ VAMPBatch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VAMP::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\n\t\t::MD::Results::Handler\ Results\ -file\ Job.xml\n\n\t\tnew\ VAMP::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ \\\n\t\t\ \ \ \ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\ -results\ Results\n\t\t\$VASP\ TransitionStateSearch\n\n\t\tResults\ save\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP52\ \ \{\n\t\tpackage\ require\ VASP52Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP52::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP52::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP53\ \ \{\n\t\tpackage\ require\ VASP53Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP53::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP53::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP6\ \ \{\n\t\tpackage\ require\ VASP6Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP6::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP6::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\}\n
data.transitionstatesearchoptions {MD_minimizer BFGS2 Solid-VTST_minimizer Quick-Min VTST_minimizer Global-LBFGS VTST_minimizer_dimer Global-LBFGS _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ TransitionStateSearch _version_ 1.0 calculation {Nudged Elastic Band} center_mass_motion 1 climbing_image 1 convergence 1.0 convergence_dimer 0.1 convergence_for_climbing 1.0 convergence_transitionstatesearch 1.0 damping_factor 1 debug_minimizer 0 description {} dimer_calculation {Dimer method (VASP)} dimer_frozen_mode {for the initial dimer orientation only} dimer_orientation {towards final configuration} dimer_refineTS_RMMDIIS 1 dimer_separation 0.01 double_nudging 0 dynamical_timestep 0.1 dynamical_timestep_dimer 0.1 ending_image 1.0 engine VASP6 finalsystem ::system578 findTS 1 finite_difference {forward finite difference} image_initialization {specified systems} include_boundary_translations 0 initial_dimer_shift 0.1 initial_invhessian 0.001 initialimages {initialimage3 {@Title neb0_image05

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
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@end
@Columns Cell
	Constraints	string	{a b c A B G}
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	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
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@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@Columns Bond
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end} initialimage4 {@Title neb0_image07

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
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78 {} {0.409601422553 0.911888114456 0.00217376132597} Pt2 1.0 2 1
78 {} {0.409601422553 0.661888114456 0.00217376132597} Pt3 1.0 3 1
78 {} {0.159601422553 0.911888114456 0.00217376132597} Pt4 1.0 4 1
78 {} {0.909601422553 0.411888114456 0.00217376132597} Pt5 1.0 5 1
78 {} {0.909601422553 0.161888114456 0.00217376132597} Pt6 1.0 6 1
78 {} {0.659601422553 0.411888114456 0.00217376132597} Pt7 1.0 7 1
78 {} {0.159601422553 0.161888114456 0.00217376132597} Pt8 1.0 8 1
78 {} {0.909601422553 0.911888114456 0.00217376132597} Pt9 1.0 9 1
78 {} {0.909601422553 0.661888114456 0.00217376132597} Pt10 1.0 10 1
78 {} {0.659601422553 0.911888114456 0.00217376132597} Pt11 1.0 11 1
78 {} {0.159601422553 0.661888114456 0.00217376132597} Pt12 1.0 12 1
78 {} {0.659601422553 0.161888114456 0.00217376132597} Pt13 1.0 13 1
78 {} {0.409601422553 0.411888114456 0.00217376132597} Pt14 1.0 14 1
78 {} {0.409601422553 0.161888114456 0.00217376132597} Pt15 1.0 15 1
78 {} {0.159601422553 0.411888114456 0.00217376132597} Pt16 1.0 16 1
78 {} {0.742933331644 0.745220023547 0.0800703792224} Pt17 1.0 17 1
78 {} {0.742933331644 0.495220023547 0.0800703792224} Pt18 1.0 18 1
78 {} {0.492933331644 0.745220023547 0.0800703792224} Pt19 1.0 19 1
78 {} {-0.0070666683556 0.495220023547 0.0800703792224} Pt20 1.0 20 1
78 {} {0.492933331644 -0.00477997645295 0.0800703792224} Pt21 1.0 21 1
78 {} {0.242933331644 0.245220023547 0.0800703792224} Pt22 1.0 22 1
78 {} {0.242933331644 -0.00477997645295 0.0800703792224} Pt23 1.0 23 1
78 {} {-0.0070666683556 0.245220023547 0.0800703792224} Pt24 1.0 24 1
78 {} {0.492933331644 0.495220023547 0.0800703792224} Pt25 1.0 25 1
78 {} {0.242933331644 0.745220023547 0.0800703792224} Pt26 1.0 26 1
78 {} {0.242933331644 0.495220023547 0.0800703792224} Pt27 1.0 27 1
78 {} {-0.0070666683556 0.745220023547 0.0800703792224} Pt28 1.0 28 1
78 {} {0.742933331644 0.245220023547 0.0800703792224} Pt29 1.0 29 1
78 {} {0.742933331644 -0.00477997645295 0.0800703792224} Pt30 1.0 30 1
78 {} {0.492933331644 0.245220023547 0.0800703792224} Pt31 1.0 31 1
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78 {} {0.659768968008 0.910394478093 0.23709934678} Pt56 1.0 56 1
78 {} {0.160322422553 0.159326114456 0.236954573351} Pt57 1.0 57 1
78 {} {0.909504149826 0.41005375082 0.237010549524} Pt58 1.0 58 1
78 {} {0.910364331644 0.160248387183 0.237221614328} Pt59 1.0 59 1
78 {} {0.661288240735 0.410086569002 0.237406494401} Pt60 1.0 60 1
78 {} {0.410417149826 0.910023478093 0.237118318087} Pt61 1.0 61 1
78 {} {0.411921604372 0.660735478093 0.237356866035} Pt62 1.0 62 1
78 {} {0.160614149826 0.911216387183 0.236988692846} Pt63 1.0 63 1
78 {} {0.660172149826 0.660239659911 0.237219233897} Pt64 1.0 64 1
1 {} {0.593662513463 0.339469478093 0.317178386079} H1 1.0 65 1
1 {} {0.448118968008 0.570309296274 0.314483739315} H2 1.0 66 1
1 {} {0.243395240735 0.519800478093 0.324083004139} H3 1.0 67 1
1 {} {0.137081149826 0.653581841729 0.323386764422} H4 1.0 68 1
8 {} {0.446492513463 0.536861023547 0.344081863172} O1 1.0 69 1
8 {} {0.15691678619 0.572581296274 0.315691338803} O2 1.0 70 1
8 {} {0.605833142215 0.380480740574 0.366038168552} O3 1.0 71 1
8 {} {0.356142324033 0.484998649665 0.36610496452} O4 1.0 72 1
16 {} {0.459104869488 0.455761558755 0.378022407968} S 1.0 73 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.090196548611 0 0} {-0.0520749962777 0.10415000057 0} {0 0 0.0344205493584}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@end
@Columns Bond
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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@data
@end} initialimage1 {@Title neb0_image02

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
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@Columns Cell
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@data
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@Columns AsymmetricBond
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@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
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@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end} initialimage5 {@Title neb0_image09

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
78 {} {0.657581828997 0.660521861444 0.00279483599054} Pt1 1.0 1 1
78 {} {0.407581828997 0.910521861444 0.00279483599054} Pt2 1.0 2 1
78 {} {0.407581828997 0.660521861444 0.00279483599054} Pt3 1.0 3 1
78 {} {0.157581828997 0.910521861444 0.00279483599054} Pt4 1.0 4 1
78 {} {0.907581828997 0.410521861444 0.00279483599054} Pt5 1.0 5 1
78 {} {0.907581828997 0.160521861444 0.00279483599054} Pt6 1.0 6 1
78 {} {0.657581828997 0.410521861444 0.00279483599054} Pt7 1.0 7 1
78 {} {0.157581828997 0.160521861444 0.00279483599054} Pt8 1.0 8 1
78 {} {0.907581828997 0.910521861444 0.00279483599054} Pt9 1.0 9 1
78 {} {0.907581828997 0.660521861444 0.00279483599054} Pt10 1.0 10 1
78 {} {0.657581828997 0.910521861444 0.00279483599054} Pt11 1.0 11 1
78 {} {0.157581828997 0.660521861444 0.00279483599054} Pt12 1.0 12 1
78 {} {0.657581828997 0.160521861444 0.00279483599054} Pt13 1.0 13 1
78 {} {0.407581828997 0.410521861444 0.00279483599054} Pt14 1.0 14 1
78 {} {0.407581828997 0.160521861444 0.00279483599054} Pt15 1.0 15 1
78 {} {0.157581828997 0.410521861444 0.00279483599054} Pt16 1.0 16 1
78 {} {0.740914283543 0.743854315989 0.0806917429315} Pt17 1.0 17 1
78 {} {0.740914283543 0.493854315989 0.0806917429315} Pt18 1.0 18 1
78 {} {0.490914283543 0.743854315989 0.0806917429315} Pt19 1.0 19 1
78 {} {-0.00908571645719 0.493854315989 0.0806917429315} Pt20 1.0 20 1
78 {} {0.490914283543 -0.00614568401093 0.0806917429315} Pt21 1.0 21 1
78 {} {0.240914283543 0.243854315989 0.0806917429315} Pt22 1.0 22 1
78 {} {0.240914283543 -0.00614568401093 0.0806917429315} Pt23 1.0 23 1
78 {} {-0.00908571645719 0.243854315989 0.0806917429315} Pt24 1.0 24 1
78 {} {0.490914283543 0.493854315989 0.0806917429315} Pt25 1.0 25 1
78 {} {0.240914283543 0.743854315989 0.0806917429315} Pt26 1.0 26 1
78 {} {0.240914283543 0.493854315989 0.0806917429315} Pt27 1.0 27 1
78 {} {-0.00908571645719 0.743854315989 0.0806917429315} Pt28 1.0 28 1
78 {} {0.740914283543 0.243854315989 0.0806917429315} Pt29 1.0 29 1
78 {} {0.740914283543 -0.00614568401093 0.0806917429315} Pt30 1.0 30 1
78 {} {0.490914283543 0.243854315989 0.0806917429315} Pt31 1.0 31 1
78 {} {-0.00908571645719 -0.00614568401093 0.0806917429315} Pt32 1.0 32 1
78 {} {0.324946738088 0.326702588716 0.158881514912} Pt33 1.0 33 1
78 {} {0.0749509199064 0.576715134171 0.15902859664} Pt34 1.0 34 1
78 {} {0.0745066471792 0.326468497807 0.158277606995} Pt35 1.0 35 1
78 {} {0.82453455627 0.575949406898 0.158245940067} Pt36 1.0 36 1
78 {} {0.57458455627 0.0765985887163 0.158400163088} Pt37 1.0 37 1
78 {} {0.574421738088 0.826220315989 0.158398359731} Pt38 1.0 38 1
78 {} {0.324305283543 0.0765055887163 0.158337839098} Pt39 1.0 39 1
78 {} {0.824215919906 0.826584134171 0.158354141439} Pt40 1.0 40 1
78 {} {0.574509374452 0.576134134171 0.158364817305} Pt41 1.0 41 1
78 {} {0.574054192634 0.327027861444 0.15856765881} Pt42 1.0 42 1
78 {} {0.323970374452 0.576540952353 0.159233385772} Pt43 1.0 43 1
78 {} {0.824521374452 0.326106679625 0.158420793482} Pt44 1.0 44 1
78 {} {0.324409374452 0.82635822508 0.158357026807} Pt45 1.0 45 1
78 {} {0.0741365562701 0.07643922508 0.158275082304} Pt46 1.0 46 1
78 {} {0.0748052835428 0.825742770535 0.158855185917} Pt47 1.0 47 1
78 {} {0.824472374452 0.0768495887163 0.158217230636} Pt48 1.0 48 1
78 {} {0.410409919906 0.407217679625 0.238486921491} Pt49 1.0 49 1
78 {} {0.408600738088 0.157506043262 0.237635520969} Pt50 1.0 50 1
78 {} {0.157701738088 0.407124588716 0.23755206163} Pt51 1.0 51 1
78 {} {0.658602374452 0.158066497807 0.237731459513} Pt52 1.0 52 1
78 {} {0.156655647179 0.660191861444 0.23881383389} Pt53 1.0 53 1
78 {} {0.906044919906 0.910758952353 0.237351384168} Pt54 1.0 54 1
78 {} {0.905511828997 0.659379952353 0.237237195657} Pt55 1.0 55 1
78 {} {0.657440101725 0.909010043262 0.237727492132} Pt56 1.0 56 1
78 {} {0.158148828997 0.158247861444 0.23762296961} Pt57 1.0 57 1
78 {} {0.907788192634 0.408457679625 0.237654131604} Pt58 1.0 58 1
78 {} {0.908311283543 0.158796497807 0.237862022501} Pt59 1.0 59 1
78 {} {0.659367738088 0.408585588716 0.23807705469} Pt60 1.0 60 1
78 {} {0.408239192634 0.908693043262 0.23774054843} Pt61 1.0 61 1
78 {} {0.410204919906 0.659337043262 0.237931632047} Pt62 1.0 62 1
78 {} {0.158598192634 0.910052497807 0.237592024016} Pt63 1.0 63 1
78 {} {0.658164192634 0.658708134171 0.23784535949} Pt64 1.0 64 1
1 {} {0.627660374452 0.335595043262 0.313313578361} H1 1.0 65 1
1 {} {0.462930101725 0.587811952353 0.31330405672} H2 1.0 66 1
1 {} {0.240856738088 0.545092043262 0.324310660729} H3 1.0 67 1
1 {} {0.151667192634 0.69426522508 0.324122823166} H4 1.0 68 1
8 {} {0.462210374452 0.564321315989 0.345511997758} O1 1.0 69 1
8 {} {0.153433010816 0.615575952353 0.316241868218} O2 1.0 70 1
8 {} {0.627192688828 0.356527674502 0.355231696379} O3 1.0 71 1
8 {} {0.376238779737 0.454602129048 0.347765945937} O4 1.0 72 1
16 {} {0.476902052465 0.449431583593 0.369116528963} S 1.0 73 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515694 0 0} {-0.0520749964592 0.104150003222 0} {0 0 0.0344205484967}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
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@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end} initialimage2 {@Title neb0_image04

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
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78 {} {0.412630812888 0.913937493975 0.00124214932913} Pt2 1.0 2 1
78 {} {0.412630812888 0.663937493975 0.00124214932913} Pt3 1.0 3 1
78 {} {0.162630812888 0.913937493975 0.00124214932913} Pt4 1.0 4 1
78 {} {0.912630812888 0.413937493975 0.00124214932913} Pt5 1.0 5 1
78 {} {0.912630812888 0.163937493975 0.00124214932913} Pt6 1.0 6 1
78 {} {0.662630812888 0.413937493975 0.00124214932913} Pt7 1.0 7 1
78 {} {0.162630812888 0.163937493975 0.00124214932913} Pt8 1.0 8 1
78 {} {0.912630812888 0.913937493975 0.00124214932913} Pt9 1.0 9 1
78 {} {0.912630812888 0.663937493975 0.00124214932913} Pt10 1.0 10 1
78 {} {0.662630812888 0.913937493975 0.00124214932913} Pt11 1.0 11 1
78 {} {0.162630812888 0.663937493975 0.00124214932913} Pt12 1.0 12 1
78 {} {0.662630812888 0.163937493975 0.00124214932913} Pt13 1.0 13 1
78 {} {0.412630812888 0.413937493975 0.00124214932913} Pt14 1.0 14 1
78 {} {0.412630812888 0.163937493975 0.00124214932913} Pt15 1.0 15 1
78 {} {0.162630812888 0.413937493975 0.00124214932913} Pt16 1.0 16 1
78 {} {0.745961903797 0.747268584884 0.0791383336587} Pt17 1.0 17 1
78 {} {0.745961903797 0.497268584884 0.0791383336587} Pt18 1.0 18 1
78 {} {0.495961903797 0.747268584884 0.0791383336587} Pt19 1.0 19 1
78 {} {-0.0040380962032 0.497268584884 0.0791383336587} Pt20 1.0 20 1
78 {} {0.495961903797 -0.00273141511597 0.0791383336587} Pt21 1.0 21 1
78 {} {0.245961903797 0.247268584884 0.0791383336587} Pt22 1.0 22 1
78 {} {0.245961903797 -0.00273141511597 0.0791383336587} Pt23 1.0 23 1
78 {} {-0.0040380962032 0.247268584884 0.0791383336587} Pt24 1.0 24 1
78 {} {0.495961903797 0.497268584884 0.0791383336587} Pt25 1.0 25 1
78 {} {0.245961903797 0.747268584884 0.0791383336587} Pt26 1.0 26 1
78 {} {0.245961903797 0.497268584884 0.0791383336587} Pt27 1.0 27 1
78 {} {-0.0040380962032 0.747268584884 0.0791383336587} Pt28 1.0 28 1
78 {} {0.745961903797 0.247268584884 0.0791383336587} Pt29 1.0 29 1
78 {} {0.745961903797 -0.00273141511597 0.0791383336587} Pt30 1.0 30 1
78 {} {0.495961903797 0.247268584884 0.0791383336587} Pt31 1.0 31 1
78 {} {-0.0040380962032 -0.00273141511597 0.0791383336587} Pt32 1.0 32 1
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78 {} {0.41449663107 0.662833130339 0.236494717018} Pt62 1.0 62 1
78 {} {0.163638085615 0.912962221248 0.236083696091} Pt63 1.0 63 1
78 {} {0.663184085615 0.66253694852 0.236280045507} Pt64 1.0 64 1
1 {} {0.542665721979 0.345281130339 0.322975597655} H1 1.0 65 1
1 {} {0.425902267433 0.544055312157 0.316253263208} H2 1.0 66 1
1 {} {0.247202994706 0.481863130339 0.323741519256} H3 1.0 67 1
1 {} {0.115202085615 0.592556766702 0.322282676306} H4 1.0 68 1
8 {} {0.422915721979 0.495670584884 0.341936661294} O1 1.0 69 1
8 {} {0.162142449251 0.508089312157 0.314865544679} O2 1.0 70 1
8 {} {0.573793822295 0.416410339681 0.382247876811} O3 1.0 71 1
8 {} {0.325997640477 0.53059343059 0.393613492394} O4 1.0 72 1
16 {} {0.432409095023 0.465256521499 0.391381226475} S 1.0 73 1
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	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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@end}} interpolation_range {full range} lower_finalarea_image 0.8 mapReactionPath 1 max_stepnumber 200 max_stepnumber_dimer 100 maximum_number_rotations 1 maximum_rotation_force 1.0 menu .transitionstatesearch minimum_rotation 0.01 minimum_rotation_force 0.01 number_of_images 5 number_of_images_transitionstatesearch 5 number_of_random_directions 1 number_of_refinements 2 optimize_transitionstate 1 quickmin_damping 0.4 quickmin_damping_dimer 0.4 refineTS 1 refineTS_RMMDIIS 1 refineTSmethod {Elastic Band Methods} refine_transitionstate {all identified saddle points} relaxalgo RMM-DIIS search_transitionstate {for the highest saddle point only} shift_dimer 0 spring_constant 5 starting_image 0.0 step_size 0.01 step_size_max 0.1 summary {Pt64SO4H4  (P1) ~ neb0_image00 (TSS)} tangent_estimation improved task {Map out the minimum energy path by elastic band methods} theOtherGUI 1 transitionstate_search_method {Elastic Band Methods} translation_criterion 0.5 upper_initialarea_image 0.2 use_wavecars 0}
data.vaspoptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {3 3 1} ActualKSpacings {0.218 0.218 0.216} BandStructure/_description_ {} BandStructure/_name_ {} BandStructure/_protocol_id_ 0 BandStructure/_protocol_pid_ 0 BandStructure/_protocol_type_ BandStructure BandStructure/_version_ 2.1 BandStructure/explicitpath 0 BandStructure/labels {} BandStructure/maxpoints 40 BandStructure/module VASP BandStructure/npertask 40 BandStructure/npoints {} BandStructure/symmetrypoints {} BandStructure/vertices {} DDH-DSH_decay 1.26 DDH-DSH_longrange 0.1 DimerVASP 0 Efield_direction x-axis ElPhonmode 0 FFTcharges 0 GWRcalc {quasiparticle shifts} GWRmode 0 GW_ismear Gaussian GW_metals 0 GW_mporder 1 GW_sigma 0.2 GW_sigmaGauss 0.05 GWalgorithm {eigenvalues for G (GW0)} GWcalc {quasiparticle shifts} GWmode 0 Gshift 1 HF_Gshift 1 HF_amix 0.2 HF_bstr_kmesh {as for non-local exchange} HF_kInputmode {set spacing between k-points} HF_kPointMode 0 HF_kSpacing 0.5 HF_nk1_base 2 HF_nk2_base 2 HF_nk3_base 1 HF_nkodd 0 HF_nkx 4 HF_nky 4 HF_nkz 4 HF_timestep 0.4 HF_timestep_initial 0.4 MLFF_Task_MD {Create forcefield by on-the-fly learning} MP2mode 0 NEBinVASP 0 TDHFmode 0 TimeEv_nbands_occ {} TimeEv_nbands_unocc {} TimeEvmode 0 TimeStep_definition {via complex shift} _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ VASP _version_ 2.4 acfdt-rpa_metals 0 addgrid 1 algo {Fast (Davidson and RMM-DIIS)} algoHF {Damped molecular dynamics} amix 0.2 apaco {} applyMLFF_ElPhon 0 applyMLFF_MT 0 applyMLFF_OPT 0 applyMLFF_SP 0 apply_localization immediately apply_solvation 0 backgroundCharge 0 bandstructure 0 cshift 0.1 cshiftGW {} cshiftTimeEv {} default_encut 400.000 delayeach 0 description {} displacement 0.015 displacement_number 1 dos 0 dos_Gshift 1 dos_ismear {Tetrahedron method} dos_kInputmode {set mesh parameters explicitly} dos_kSpacing 0.25 dos_mporder 1 dos_nkodd 0 dos_nkx 3 dos_nkxmult 2 dos_nky 3 dos_nkymult 2 dos_nkz 1 dos_nkzmult 2 dos_projection {automatic choice} dos_sigma 0.2 dos_sigmaGauss 0.05 ediff 1.0e-05 ediffg -0.02 efield 0 efield_dir none elastic 0 elements_sites elements elphon_calculation {Single configuration (Zacharias-Giustino)} elphon_nstruct 100 elphon_temperature 0.0 emax {} emin {} enaug {} encut {} encutGW {} encut_nmr {} engine standard explicitKPoints 0 extrainput {GGA = PE

NCORE = 16

NPAR = 8

EDIFFG = -1.0e-02

SYSTEM = 1

PREC = Accurate

ENCUT = 400.000

IBRION = -1

NSW = 0

ISIF = 2

NELMIN = 2

EDIFF = 1.0e-05

VOSKOWN = 1

NBLOCK = 1

ISYM = 0

NELM = 200

ALGO = Fast (Davidson and RMM-DIIS)

IVDW = 12

VDW_S6 = 1.000

VDW_S8 = 0.7875

VDW_A1 = 0.4289

VDW_A2 = 4.4407

ISPIN = 2

INIWAV = 1

ISTART = 0

ICHARG = 2

LWAVE = .FALSE.

LCHARG = .FALSE.

ADDGRID = .TRUE.

ISMEAR = 1

SIGMA = 0.05

LREAL = .FALSE.

LSCALAPACK = .FALSE.

RWIGS = 1.30 1.02 0.32 0.73

NWRITE = 2

POTIM = 0.1

IDIPOL = 3

LDIPOL = .TRUE.} file_return Normal fixcharg 0 functional {Density functional} gwr_nomega 16 gwr_sigma 0.1 gwr_tempmode {T = 0K (systems with band gap)} hybrid_functional HSE06 ibrion -1 icharg {Atomic charge densities} images 3 increase_encut 0 indepParticleApprox_TimeEv 0 initialDimerDir {} iniwav {Random numbers} involveMLFF_MD 0 isif {} ismear Methfessel-Paxton ispin 0 istart 0 isym {} iwave {from scratch} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set mesh parameters explicitly} kSpacing 0.5 kblock {} kpoints {} lEoF 0 l_parameter {} laechg 0 lcharg 0 ldapu {Standard LDA or GGA} lefg 0 lelf 0 lepsilon 0 lhyperfine 0 lmaxHF {lmax = 4} lmaxaeGW {full shape up to lmax = 4} lmaxmp2 {up to lmax = 2} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Reciprocal space} lscalapack 0 lsol 0 lspectral 1 ltmp2_nomega 6 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism Spin-polarized maxbandpoints 40 maxmem {} meta-GGA revTPSS modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 3 nkxmult 1 nky 3 nkymult 1 nkz 1 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 1 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 1 H 78 Pt 16 S}} potim {} prec Accurate precision Accurate precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 response 0 response_ismear {Tetrahedron with Bloechl corrections} response_kmesh {as for DOS and optics} response_mporder 1 response_sigma 0.2 response_sigmaGauss 0.05 restart_MLFF {} restart_MLFF_prefix {} restart_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} rpar_calculation {single point energy (all systems)} rpar_convergence 0.02 rpar_mintrjfrequency 1 rpar_nomega 12 rpar_nsteps 100 rpar_sigma 0.1 rpar_tempmode {T = 0K (systems with band gap)} scissors {} sigma 0.2 sigmaGauss 0.05 sltmp2_estop {} sltmp2_nstorb {} smass {} smass_real {} solvation_energy 0 solvent_dielectric 78.4 spinaxis_x {} spinaxis_y {} spinaxis_z {} spininterpol Vosko-Wilk-Nusair spring -5 summary {} tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.5396182664135749 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals {DFT-D3 BJ-damping} van_der_Waals_functional optB86b-vdW vibrations 0 voskown {} weights {} workfunction 0}
data.vaspDimeroptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {2 2 1} ActualKSpacings {0.327 0.327 0.216} BandStructure/_description_ {} BandStructure/_name_ {} BandStructure/_protocol_id_ 0 BandStructure/_protocol_pid_ 0 BandStructure/_protocol_type_ BandStructure BandStructure/_version_ 2.1 BandStructure/explicitpath 0 BandStructure/labels {} BandStructure/maxpoints 40 BandStructure/module VASP BandStructure/npertask 40 BandStructure/npoints {} BandStructure/symmetrypoints {} BandStructure/vertices {} DDH-DSH_decay 1.26 DDH-DSH_longrange 0.1 DimerVASP 0 Efield_direction x-axis ElPhonmode 0 FFTcharges 0 GWRcalc {quasiparticle shifts} GWRmode 0 GW_ismear Gaussian GW_metals 0 GW_mporder 1 GW_sigma 0.2 GW_sigmaGauss 0.05 GWalgorithm {eigenvalues for G (GW0)} GWcalc {quasiparticle shifts} GWmode 0 Gshift 1 HF_Gshift 1 HF_amix 0.2 HF_bstr_kmesh {as for non-local exchange} HF_kInputmode {set spacing between k-points} HF_kPointMode 0 HF_kSpacing 0.5 HF_nk1_base 2 HF_nk2_base 2 HF_nk3_base 1 HF_nkodd 0 HF_nkx 4 HF_nky 4 HF_nkz 4 HF_timestep 0.4 HF_timestep_initial 0.4 MLFF_Task_MD {Create forcefield by on-the-fly learning} MP2mode 0 NEBinVASP 0 TDHFmode 0 TimeEv_nbands_occ {} TimeEv_nbands_unocc {} TimeEvmode 0 TimeStep_definition {via complex shift} _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ VASP _version_ 2.4 acfdt-rpa_metals 0 addgrid 0 algo {Normal (blocked Davidson)} algoHF {Damped molecular dynamics} amix 0.2 apaco {} applyMLFF_ElPhon 0 applyMLFF_MT 0 applyMLFF_OPT 0 applyMLFF_SP 0 apply_localization immediately apply_solvation 0 backgroundCharge 0 bandstructure 0 cshift 0.1 cshiftGW {} cshiftTimeEv {} default_encut 400.000 delayeach 0 description {} displacement 0.015 displacement_number 1 dos 0 dos_Gshift 1 dos_ismear {Tetrahedron method} dos_kInputmode {set spacing between k-points} dos_kSpacing 0.25 dos_mporder 1 dos_nkodd 0 dos_nkx 9 dos_nkxmult 2 dos_nky 9 dos_nkymult 2 dos_nkz 9 dos_nkzmult 2 dos_projection {automatic choice} dos_sigma 0.2 dos_sigmaGauss 0.05 ediff 1.0e-05 ediffg -0.02 efield 0 efield_dir none elastic 0 elements_sites elements elphon_calculation {Single configuration (Zacharias-Giustino)} elphon_nstruct 100 elphon_temperature 0.0 emax {} emin {} enaug {} encut {} encutGW {} encut_nmr {} engine standard explicitKPoints 0 extrainput {} file_return Normal fixcharg 0 functional {Density functional} gwr_nomega 16 gwr_sigma 0.1 gwr_tempmode {T = 0K (systems with band gap)} hybrid_functional HSE06 ibrion -1 icharg {Atomic charge densities} images 3 increase_encut 0 indepParticleApprox_TimeEv 0 initialDimerDir {} iniwav {Random numbers} involveMLFF_MD 0 isif {} ismear Methfessel-Paxton ispin 0 istart 0 isym {} iwave {from scratch} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set spacing between k-points} kSpacing 0.5 kblock {} kpoints {} lEoF 0 l_parameter {} laechg 0 lcharg 0 ldapu {Standard LDA or GGA} lefg 0 lelf 0 lepsilon 0 lhyperfine 0 lmaxHF {lmax = 4} lmaxaeGW {full shape up to lmax = 4} lmaxmp2 {up to lmax = 2} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Real space} lscalapack 0 lsol 0 lspectral 1 ltmp2_nomega 6 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism {Defined by model} maxbandpoints 40 maxmem {} meta-GGA revTPSS modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 4 nkxmult 1 nky 4 nkymult 1 nkz 4 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 0 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 1 H 78 Pt 16 S}} potim {} prec Normal precision Normal precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 response 0 response_ismear {Tetrahedron with Bloechl corrections} response_kmesh {as for DOS and optics} response_mporder 1 response_sigma 0.2 response_sigmaGauss 0.05 restart_MLFF {} restart_MLFF_prefix {} restart_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} rpar_calculation {single point energy (all systems)} rpar_convergence 0.02 rpar_mintrjfrequency 1 rpar_nomega 12 rpar_nsteps 100 rpar_sigma 0.1 rpar_tempmode {T = 0K (systems with band gap)} scissors {} sigma 0.2 sigmaGauss 0.05 sltmp2_estop {} sltmp2_nstorb {} smass {} smass_real {} solvation_energy 0 solvent_dielectric 78.4 spinaxis_x {} spinaxis_y {} spinaxis_z {} spininterpol Vosko-Wilk-Nusair spring -5 summary {} tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.8 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals None van_der_Waals_functional optB86b-vdW vibrations 0 voskown {} weights {} workfunction 0}
data.simulationoptions {_description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ Simulation _version_ 2.0 a 1 alpha 1 averagefrequency 40.0 b 1 beta 1 c 1 calculation {Single Point} convergence 0.02 eachstep 0 econvergence 1.0e-03 endtemperature {} ensemble {micro canonical (nVE)} gamma 1 mintrjfile trajectory.data mintrjfrequency 1 nosemass {} nsteps 100 paircorrdistance 16.0 paircorrslots 256 pmass {} relaxalgo {Conjugate Gradient} relaxatompos 1 relaxatoms 1 relaxcell 0 relaxvolume 0 restart_md {} restart_md_prefix {} strain 0.01 strains 0.005 temperature 298.0 time 120.0 timestep 4.0 trjfile trajectory.data trjfrequency 1 use_wavecars 0 version 6 yinatoms {} yinyang 0}
data.simulationDimeroptions {_description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ Simulation _version_ 2.0 a 1 alpha 1 averagefrequency 40.0 b 1 beta 1 c 1 calculation {Single Point} convergence 0.02 eachstep 0 econvergence 1.0e-03 endtemperature {} ensemble {micro canonical (nVE)} gamma 1 mintrjfile trajectory.data mintrjfrequency 1 nosemass {} nsteps 100 paircorrdistance 16.0 paircorrslots 256 pmass {} relaxalgo {Conjugate Gradient} relaxatompos 1 relaxatoms 1 relaxcell 0 relaxvolume 0 restart_md {} restart_md_prefix {} strain 0.01 strains 0.005 temperature 298.0 time 120.0 timestep 4.0 trjfile trajectory.data trjfrequency 1 use_wavecars 0 version 6 yinatoms {} yinyang 0}
data.system {@Title neb0_image00

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
78 {} {0.66667 0.66667 0} Pt1 1.0 1 1
78 {} {0.41667 0.91667 0} Pt2 1.0 2 1
78 {} {0.41667 0.66667 0} Pt3 1.0 3 1
78 {} {0.16667 0.91667 0} Pt4 1.0 4 1
78 {} {0.91667 0.41667 0} Pt5 1.0 5 1
78 {} {0.91667 0.16667 0} Pt6 1.0 6 1
78 {} {0.66667 0.41667 0} Pt7 1.0 7 1
78 {} {0.16667 0.16667 0} Pt8 1.0 8 1
78 {} {0.91667 0.91667 0} Pt9 1.0 9 1
78 {} {0.91667 0.66667 0} Pt10 1.0 10 1
78 {} {0.66667 0.91667 0} Pt11 1.0 11 1
78 {} {0.16667 0.66667 0} Pt12 1.0 12 1
78 {} {0.66667 0.16667 0} Pt13 1.0 13 1
78 {} {0.41667 0.41667 0} Pt14 1.0 14 1
78 {} {0.41667 0.16667 0} Pt15 1.0 15 1
78 {} {0.16667 0.41667 0} Pt16 1.0 16 1
78 {} {0.75 0.75 0.0778956062406} Pt17 1.0 17 1
78 {} {0.75 0.5 0.0778956062406} Pt18 1.0 18 1
78 {} {0.5 0.75 0.0778956062406} Pt19 1.0 19 1
78 {} {0 0.5 0.0778956062406} Pt20 1.0 20 1
78 {} {0.5 0 0.0778956062406} Pt21 1.0 21 1
78 {} {0.25 0.25 0.0778956062406} Pt22 1.0 22 1
78 {} {0.25 0 0.0778956062406} Pt23 1.0 23 1
78 {} {0 0.25 0.0778956062406} Pt24 1.0 24 1
78 {} {0.5 0.5 0.0778956062406} Pt25 1.0 25 1
78 {} {0.25 0.75 0.0778956062406} Pt26 1.0 26 1
78 {} {0.25 0.5 0.0778956062406} Pt27 1.0 27 1
78 {} {0 0.75 0.0778956062406} Pt28 1.0 28 1
78 {} {0.75 0.25 0.0778956062406} Pt29 1.0 29 1
78 {} {0.75 0 0.0778956062406} Pt30 1.0 30 1
78 {} {0.5 0.25 0.0778956062406} Pt31 1.0 31 1
78 {} {0 0 0.0778956062406} Pt32 1.0 32 1
78 {} {0.33259 0.33307 0.156116537922} Pt33 1.0 33 1
78 {} {0.08417 0.58205 0.156314907094} Pt34 1.0 34 1
78 {} {0.08444 0.33347 0.156608493467} Pt35 1.0 35 1
78 {} {0.83359 0.58291 0.155688060512} Pt36 1.0 36 1
78 {} {0.58409 0.08293 0.155457952273} Pt37 1.0 37 1
78 {} {0.584 0.83278 0.155608712843} Pt38 1.0 38 1
78 {} {0.33394 0.08236 0.155600778077} Pt39 1.0 39 1
78 {} {0.83402 0.8329 0.155426213206} Pt40 1.0 40 1
78 {} {0.58387 0.58254 0.155727734346} Pt41 1.0 41 1
78 {} {0.58453 0.33215 0.155243713568} Pt42 1.0 42 1
78 {} {0.33379 0.58327 0.155473821807} Pt43 1.0 43 1
78 {} {0.83417 0.33256 0.155450017506} Pt44 1.0 44 1
78 {} {0.33368 0.83276 0.155656321445} Pt45 1.0 45 1
78 {} {0.08348 0.08303 0.155434147973} Pt46 1.0 46 1
78 {} {0.08327 0.8332 0.155346865537} Pt47 1.0 47 1
78 {} {0.83386 0.08274 0.155822951549} Pt48 1.0 48 1
78 {} {0.41998 0.41512 0.233393232348} Pt49 1.0 49 1
78 {} {0.4197 0.16298 0.234519969242} Pt50 1.0 50 1
78 {} {0.16782 0.41468 0.237035290336} Pt51 1.0 51 1
78 {} {0.66817 0.16505 0.235226163492} Pt52 1.0 52 1
78 {} {0.16766 0.66751 0.23444855634} Pt53 1.0 53 1
78 {} {0.91755 0.91558 0.234996055253} Pt54 1.0 54 1
78 {} {0.91577 0.66709 0.234750077481} Pt55 1.0 55 1
78 {} {0.66792 0.91524 0.234900838051} Pt56 1.0 56 1
78 {} {0.16793 0.1631 0.234615186444} Pt57 1.0 57 1
78 {} {0.91551 0.41564 0.234758012248} Pt58 1.0 58 1
78 {} {0.91755 0.16533 0.23498018572} Pt59 1.0 59 1
78 {} {0.66801 0.41534 0.235059533388} Pt60 1.0 60 1
78 {} {0.41804 0.91468 0.234940511885} Pt61 1.0 61 1
78 {} {0.41793 0.66563 0.235345184995} Pt62 1.0 62 1
78 {} {0.16767 0.91529 0.23487703375} Pt63 1.0 63 1
78 {} {0.6672 0.6656 0.235027794321} Pt64 1.0 64 1
1 {} {0.47467 0.35303 0.330705213089} H1 1.0 65 1
1 {} {0.39628 0.50905 0.318612628398} H2 1.0 66 1
1 {} {0.25228 0.43128 0.323286206077} H3 1.0 67 1
1 {} {0.08603 0.51119 0.320810558818} H4 1.0 68 1
8 {} {0.39148 0.44075 0.339076392124} O1 1.0 69 1
8 {} {0.16911 0.4221 0.313764485848} O2 1.0 70 1
8 {} {0.531074729069 0.464316471823 0.403860821157} O3 1.0 71 1
8 {} {0.285804729069 0.591386471823 0.430291529559} O4 1.0 72 1
16 {} {0.396814729069 0.477916471823 0.409192984485} S 1.0 73 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {11.0869 11.0869 29.05241 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0869 0 0} {5.54345 9.60153704922 0} {0 0 29.05241}} {{0.0901965382569 0 0} {-0.0520749956426 0.104149991285 0} {0 0 0.0344205523741}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@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
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@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end}
data.finalsystem {@Title neb0_image11

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
78 {} {0.655562235441 0.659155608431 0.0034159106551} Pt1 1.0 1 1
78 {} {0.405562235441 0.909155608431 0.0034159106551} Pt2 1.0 2 1
78 {} {0.405562235441 0.659155608431 0.0034159106551} Pt3 1.0 3 1
78 {} {0.155562235441 0.909155608431 0.0034159106551} Pt4 1.0 4 1
78 {} {0.905562235441 0.409155608431 0.0034159106551} Pt5 1.0 5 1
78 {} {0.905562235441 0.159155608431 0.0034159106551} Pt6 1.0 6 1
78 {} {0.655562235441 0.409155608431 0.0034159106551} Pt7 1.0 7 1
78 {} {0.155562235441 0.159155608431 0.0034159106551} Pt8 1.0 8 1
78 {} {0.905562235441 0.909155608431 0.0034159106551} Pt9 1.0 9 1
78 {} {0.905562235441 0.659155608431 0.0034159106551} Pt10 1.0 10 1
78 {} {0.655562235441 0.909155608431 0.0034159106551} Pt11 1.0 11 1
78 {} {0.155562235441 0.659155608431 0.0034159106551} Pt12 1.0 12 1
78 {} {0.655562235441 0.159155608431 0.0034159106551} Pt13 1.0 13 1
78 {} {0.405562235441 0.409155608431 0.0034159106551} Pt14 1.0 14 1
78 {} {0.405562235441 0.159155608431 0.0034159106551} Pt15 1.0 15 1
78 {} {0.155562235441 0.409155608431 0.0034159106551} Pt16 1.0 16 1
78 {} {0.738895235441 0.742488608431 0.0813131066405} Pt17 1.0 17 1
78 {} {0.738895235441 0.492488608431 0.0813131066405} Pt18 1.0 18 1
78 {} {0.488895235441 0.742488608431 0.0813131066405} Pt19 1.0 19 1
78 {} {-0.0111047645588 0.492488608431 0.0813131066405} Pt20 1.0 20 1
78 {} {0.488895235441 -0.00751139156892 0.0813131066405} Pt21 1.0 21 1
78 {} {0.238895235441 0.242488608431 0.0813131066405} Pt22 1.0 22 1
78 {} {0.238895235441 -0.00751139156892 0.0813131066405} Pt23 1.0 23 1
78 {} {-0.0111047645588 0.242488608431 0.0813131066405} Pt24 1.0 24 1
78 {} {0.488895235441 0.492488608431 0.0813131066405} Pt25 1.0 25 1
78 {} {0.238895235441 0.742488608431 0.0813131066405} Pt26 1.0 26 1
78 {} {0.238895235441 0.492488608431 0.0813131066405} Pt27 1.0 27 1
78 {} {-0.0111047645588 0.742488608431 0.0813131066405} Pt28 1.0 28 1
78 {} {0.738895235441 0.242488608431 0.0813131066405} Pt29 1.0 29 1
78 {} {0.738895235441 -0.00751139156892 0.0813131066405} Pt30 1.0 30 1
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78 {} {-0.0111047645588 -0.00751139156892 0.0813131066405} Pt32 1.0 32 1
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78 {} {0.0729022354412 0.575529608431 0.159631638761} Pt34 1.0 34 1
78 {} {0.0722992354412 0.324912608431 0.158648521112} Pt35 1.0 35 1
78 {} {0.822522235441 0.574402608431 0.158814357746} Pt36 1.0 36 1
78 {} {0.572472235441 0.0751916084311 0.159053987713} Pt37 1.0 37 1
78 {} {0.572293235441 0.824762608431 0.159018281261} Pt38 1.0 38 1
78 {} {0.322164235441 0.0752046084311 0.15894607488} Pt39 1.0 39 1
78 {} {0.822037235441 0.825180608431 0.159004792157} Pt40 1.0 40 1
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78 {} {0.571726235441 0.325889608431 0.159306313308} Pt42 1.0 42 1
78 {} {0.321788235441 0.575045608431 0.160068844431} Pt43 1.0 43 1
78 {} {0.822377235441 0.324672608431 0.159080965922} Pt44 1.0 44 1
78 {} {0.322349235441 0.824935608431 0.158957183554} Pt45 1.0 45 1
78 {} {0.0720602354412 0.0749746084311 0.158906401044} Pt46 1.0 46 1
78 {} {0.0729242354412 0.824085608431 0.159634812668} Pt47 1.0 47 1
78 {} {0.822386235441 0.0755406084311 0.158749292655} Pt48 1.0 48 1
78 {} {0.408283235441 0.405461608431 0.239618852412} Pt49 1.0 49 1
78 {} {0.406134235441 0.156289608431 0.238327865798} Pt50 1.0 50 1
78 {} {0.155453235441 0.405445608431 0.237666899695} Pt51 1.0 51 1
78 {} {0.656476235441 0.156514608431 0.238288191962} Pt52 1.0 52 1
78 {} {0.154210235441 0.658565608431 0.239783895568} Pt53 1.0 53 1
78 {} {0.903488235441 0.909687608431 0.237874790594} Pt54 1.0 54 1
78 {} {0.903232235441 0.657666608431 0.237789888586} Pt55 1.0 55 1
78 {} {0.655111235441 0.907625608431 0.238355637483} Pt56 1.0 56 1
78 {} {0.155975235441 0.157169608431 0.238291365869} Pt57 1.0 57 1
78 {} {0.906072235441 0.406861608431 0.238297713683} Pt58 1.0 58 1
78 {} {0.906258235441 0.157344608431 0.238502430675} Pt59 1.0 59 1
78 {} {0.657447235441 0.407084608431 0.23874761498} Pt60 1.0 60 1
78 {} {0.406061235441 0.907362608431 0.238362778773} Pt61 1.0 61 1
78 {} {0.408488235441 0.657938608431 0.238506398059} Pt62 1.0 62 1
78 {} {0.156582235441 0.908888608431 0.238195355187} Pt63 1.0 63 1
78 {} {0.656156235441 0.657176608431 0.238471485083} Pt64 1.0 64 1
1 {} {0.661658235441 0.331720608431 0.309448770644} H1 1.0 65 1
1 {} {0.477741235441 0.605314608431 0.312124374124} H2 1.0 66 1
1 {} {0.238318235441 0.570383608431 0.324538317318} H3 1.0 67 1
1 {} {0.166253235441 0.734948608431 0.32485888191} H4 1.0 68 1
8 {} {0.477928235441 0.591781608431 0.346942132343} O1 1.0 69 1
8 {} {0.149949235441 0.658570608431 0.316792397634} O2 1.0 70 1
8 {} {0.648552235441 0.332574608431 0.344425224206} O3 1.0 71 1
8 {} {0.396335235441 0.424205608431 0.329426927354} O4 1.0 72 1
16 {} {0.494699235441 0.443101608431 0.360210649958} S 1.0 73 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {11.086898 11.086898 29.052414 90 90 60.000004} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086898 0 0} {5.54344832969 9.60153570417 0} {0 0 29.052414}} {{0.0901965545277 0 0} {-0.0520749966407 0.104150005875 0} {0 0 0.034420547635}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
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job.status running
job.started {2024-09-16 07:22:14}
job.pid 17151
job.status running
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