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Job 24b5e38a-10d5-4e10-8055-04d1c9829d2a

Job Information

Name
La2Zr2O7
Status
Queued
Worker
Created
20261015 22:24:55
Updated
20261015 22:25:01

Melting Temperature

Not available yet
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
SLUSCHI Output
Download SLUSCHI.out

No SLUSCHI.out has been received yet. The job may still be queued, pending, or starting on Sol.

Submitted POSCAR 
La4 Zr4 O14
1.0
  -0.0000000000000000    5.4035095599999998    5.4035095599999998
   5.4035095599999998    0.0000000000000000    5.4035095599999998
   5.4035095599999998    5.4035095599999998   -0.0000000000000000
La Zr O
4 4 14
direct
   0.6250000000000000    0.6250000000000000    0.1250000000000000 La
   0.6250000000000000    0.1250000000000000    0.6250000000000000 La
   0.1250000000000000    0.6250000000000000    0.6250000000000000 La
   0.6250000000000000    0.6250000000000000    0.6250000000000000 La
   0.1250000000000000    0.1250000000000000    0.6250000000000000 Zr
   0.1250000000000000    0.6250000000000000    0.1250000000000000 Zr
   0.6250000000000000    0.1250000000000000    0.1250000000000000 Zr
   0.1250000000000000    0.1250000000000000    0.1250000000000000 Zr
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O
   0.5000000000000000    0.5000000000000000    0.5000000000000000 O
   0.0430924700000000    0.4569075300000000    0.0430924700000000 O
   0.7930924700000000    0.2069075300000000    0.7930924700000000 O
   0.0430924700000000    0.0430924700000000    0.4569075300000000 O
   0.4569075300000000    0.0430924700000000    0.0430924700000000 O
   0.0430924700000000    0.4569075300000000    0.4569075300000000 O
   0.4569075300000000    0.4569075300000000    0.0430924700000000 O
   0.4569075300000000    0.0430924700000000    0.4569075300000000 O
   0.2069075300000000    0.7930924700000000    0.7930924700000000 O
   0.7930924700000000    0.2069075300000000    0.2069075300000000 O
   0.2069075300000000    0.7930924700000000    0.2069075300000000 O
   0.7930924700000000    0.7930924700000000    0.2069075300000000 O
   0.2069075300000000    0.2069075300000000    0.7930924700000000 O

Returned Output Files

No output files have been received yet.