SLUSCHI Job a3f8173c-1fcf-4ead-8f5c-06dcd5e24b99

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.156331 ± 0.0334 eV/atom 15.0836 ± 3.23 kJ/mol of atoms	6.74276e-05 ± 1.48e-05 eV/(atom K) 6.50578 ± 1.43 J/(mol of atoms K)
PBE	0.156974 ± 0.0335 eV/atom 15.1457 ± 3.23 kJ/mol of atoms	Inherited from matched uMLIP estimate 6.50578 ± 1.43 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.156331 ± 0.0334 eV/atom 15.0836 ± 3.23 kJ/mol of atoms	6.74276e-05 ± 1.48e-05 eV/(atom K) 6.50578 ± 1.43 J/(mol of atoms K)
R2SCAN	0.187042 ± 0.0391 eV/atom 18.0468 ± 3.78 kJ/mol of atoms	Inherited from matched uMLIP estimate 6.50578 ± 1.43 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 ΔH_uMLIP/T_m,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	C_p,solid	C_p,liquid
uMLIP (PBE sample set)	29.6814 J/(mol of atoms K) 0.000307626 eV/(atom K)	29.6814 J/(mol of atoms K) 0.000307626 eV/(atom K)
uMLIP (R2SCAN sample set)	29.6814 J/(mol of atoms K) 0.000307626 eV/(atom K)	29.6814 J/(mol of atoms K) 0.000307626 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

V_solid [Å³/atom]	V_liquid [Å³/atom]	ΔV [Å³/atom]
15.5491 ± 0.196	16.9063 ± 0.352	1.35713 ± 0.332

SLUSCHI Output

Download SLUSCHI.out

=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        8.3201420000000006       -8.3201420000000006     
   0.0000000000000000        8.3201420000000006        8.3201420000000006     
   12.480213000000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.766    11.766    12.480    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1    3 total:     5
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        8.0126837578813739E-002
   6.0095128184110315E-002   6.0095128184110315E-002  -0.0000000000000000     
  -6.0095128184110315E-002   6.0095128184110315E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   24   24   72 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/a3f8173c-1fcf-4ead-8f5c-06dcd5e24b99/CaZrO3/Dir_lammps
['Ca', 'Zr', 'O']
elements: ['Ca', 'Zr', 'O']
counts: [24, 24, 72]
solid atom IDs: 1:120
liquid atom IDs: 121:240
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -45657.8554
Pressure trial 2: scale=0.995
Pressure = -30329.1744
Pressure trial 3: scale=0.99
Pressure = -15113.66051
Pressure trial 4: scale=0.985
Pressure = 1609.293889
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=0.985
Pressure = 26020.7958
Pressure trial 2: scale=0.995
Pressure = -6158.25885
Pressure trial 3: scale=0.99
Pressure = 8171.30826
Pressure trial 4: scale=0.9924999999999999
Pressure = 1200.09584
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=0.9924999999999999
Pressure = 29765.11193
Pressure trial 2: scale=1.0025
Pressure = -646.572106
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0025
Pressure = 40033.1202
Pressure trial 2: scale=1.0125
Pressure = 20891.89497
Pressure trial 3: scale=1.0225
Pressure = 3755.64108
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.9839956820397
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0225
Pressure = 29019.7554
Pressure trial 2: scale=1.0325
Pressure = 20119.5764
Pressure trial 3: scale=1.0425
Pressure = 8161.3628
Pressure trial 4: scale=1.0525
Pressure = -2281.48238
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10806.348800949672
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0225
Pressure = 19257.2198
Pressure trial 2: scale=1.0325
Pressure = 9133.52946
Pressure trial 3: scale=1.0425
Pressure = -7569.16249
Pressure trial 4: scale=1.0375
Pressure = 11359.60037
Pressure trial 5: scale=1.04
Pressure = -5077.294559
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10866.178800125841
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.0225
Pressure = 13859.37841
Pressure trial 2: scale=1.0325
Pressure = -12408.661918
Pressure trial 3: scale=1.0275
Pressure = 5524.35972
Pressure trial 4: scale=1.03
Pressure = -8988.729564
Pressure trial 5: scale=1.02875
Pressure = -2099.089845
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.02875
Pressure = -5847.111747
Pressure trial 2: scale=1.0237500000000002
Pressure = 7116.03533
Pressure trial 3: scale=1.02625
Pressure = -8096.5484
Pressure trial 4: scale=1.0250000000000001
Pressure = -5860.97152
Pressure trial 5: scale=1.0237500000000002
Pressure = 2194.22407
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0237500000000002
Pressure = -5952.503395
Pressure trial 2: scale=1.0187500000000003
Pressure = 12638.74501
Pressure trial 3: scale=1.0212500000000002
Pressure = 13327.776792
Pressure trial 4: scale=1.0237500000000002
Pressure = 8468.02642
Pressure trial 5: scale=1.02625
Pressure = -5506.817114
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.04
Pressure = -7347.619466
Pressure trial 2: scale=1.0350000000000001
Pressure = -1907.340053
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0350000000000001
Pressure = 7388.89038
Pressure trial 2: scale=1.0450000000000002
Pressure = -6437.541918
Pressure trial 3: scale=1.0400000000000003
Pressure = 3262.80972
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0400000000000003
Pressure = -4176.01238
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2373.1287594102000 9595.7222269819213
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0525
Pressure = -4339.64306
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0525
Pressure = 3561.87376
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0525
Pressure = -10867.87028
Pressure trial 2: scale=1.0475
Pressure = 5841.8909
Pressure trial 3: scale=1.05
Pressure = 8071.69135
Pressure trial 4: scale=1.0525
Pressure = -8637.530516
Pressure trial 5: scale=1.05125
Pressure = 3333.19474
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2800, 2800, 4
Adaptive temp step = 100
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2318.5001296936557 112.09511329646313
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 4 4
 current fit
           1   2318.5001296936557        112.09511329646313     
 possibilities:
 current fit
           0   2318.5001296936557        112.09511329646313     
 possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder  poteng [eV/atom]  kineng [eV/atom]  temp [K]     volume [Ang^3/atom]  press [bar]    energy_slope  energy_dir  diffusion [cm^2/s]  spg     phase   left_phase  right_phase  left_D [cm^2/s]  right_D [cm^2/s]  phase_reason                last_md_step  phase_check
1000/1  -8.164902         0.127772          992.620610   14.002823            1859.625286    -0.00000083   down        0.00000000e+00              solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -8.069214         0.192278          1493.753190  14.255344            6270.274829    -0.00000002   down        8.21993094e-08      P1 (1)  solid   solid       solid        9.36434468e-08   7.07551721e-08    Both original halves agree  11100         RESOLVED   
2000/1  -7.963123         0.260427          2023.182750  14.918233            -4431.175267   -0.00000738   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/2  -7.940181         0.256981          1996.407225  15.083066            2002.213821    -0.00000575   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
2000/3  -7.932508         0.255414          1984.236785  15.337358            -18015.541985  -0.00000578   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   7.62312580e-08    Both original halves agree  11300         RESOLVED   
2000/4  -7.945858         0.260279          2022.030085  15.123009            -12385.286095  -0.00000673   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
2400/1  -7.796745         0.311035          2416.341670  16.572134            1327.194685    0.00000485    up          1.67383090e-05      P1 (1)  liquid  liquid      liquid       1.04756372e-05   2.30009807e-05    Both original halves agree  11100         RESOLVED   
2400/2  -7.825710         0.309462          2404.122310  16.061589            -6899.837060   -0.00000070   down        7.81685995e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.83667508e-06    Both original halves agree  11200         RESOLVED   
2400/3  -7.745044         0.312665          2429.004490  17.767556            3480.842553    0.00000429    up          3.42464105e-05      P1 (1)  liquid  liquid      liquid       2.72186549e-05   4.12741660e-05    Both original halves agree  21300         RESOLVED   
2400/4  -7.768204         0.303606          2358.622750  16.816049            12426.797016   0.00000722    up          2.53485856e-05      P1 (1)  liquid  liquid      liquid       1.64514782e-05   3.42456929e-05    Both original halves agree  11400         RESOLVED   
2800/1  -7.692479         0.364506          2831.739160  17.598524            9615.803981    0.00000184    up          3.53262039e-05      P1 (1)  liquid  liquid      liquid       4.12456201e-05   2.94067876e-05    Both original halves agree  11100         RESOLVED   
2800/2  -7.676936         0.358391          2784.235990  17.904587            5039.124575    0.00000510    up          3.17228524e-05      P1 (1)  liquid  liquid      liquid       3.82380007e-05   1.73421364e-05    Both original halves agree  11200         RESOLVED   
2800/3  -7.677865         0.360757          2802.613355  17.766130            5083.798083    0.00000447    up          3.31252742e-05      P1 (1)  liquid  liquid      liquid       2.53857617e-05   4.08647867e-05    Both original halves agree  11300         RESOLVED   
2800/4  -7.686005         0.354885          2756.997880  17.797838            6633.895555    0.00000503    up          7.12417488e-05      P1 (1)  liquid  liquid      liquid       7.74061524e-05   5.10733891e-05    Both original halves agree  11400         RESOLVED   
500/1   -8.237691         0.063741          495.183998   13.728718            -783.860507    0.00000020    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/a3f8173c-1fcf-4ead-8f5c-06dcd5e24b99/CaZrO3/Dir_lammps/cost_table.out
Collected 65 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 65
Total wall time                 = 2:53:36
Total seconds                  = 10416
Total GPU hours                = 2.89
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2318.5001296936557
STD_LMP = 112.09511329646313
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.92321650
  PBE_energy_eV_per_atom = -7.97225541
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 2.48436222e-02 eV/atom
  SEM_PBE_solid = 2.58972904e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.76688556
  PBE_energy_eV_per_atom = -7.81528173
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 2.23763480e-02 eV/atom
  SEM_PBE_liquid = 2.11791548e-02 eV/atom
DH_LMP_raw_PBE = 0.15633094 eV/atom
DH_LMP_PBE = 0.15633094 eV/atom
DH_PBE = 0.15697368 eV/atom
STD_DH_LMP_PBE = 3.34351090e-02 eV/atom
STD_DH_PBE = 3.34548389e-02 eV/atom
COV_DH_PBE_LMP = 1.11710587e-03 (eV/atom)^2
Cp_solid_PBE = 3.07625781e-04 eV/atom/K
Cp_liquid_PBE = 3.07625781e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.15697368 eV/atom
MT_PBE = 2328.03234438 K
STD_PBE = 115.39902049 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2318.5001296936557
STD_LMP = 112.09511329646313
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.92321650
  R2SCAN_energy_eV_per_atom = -12.69472087
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 2.48436222e-02 eV/atom
  SEM_R2SCAN_solid = 3.03148044e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.76688556
  R2SCAN_energy_eV_per_atom = -12.50767861
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 2.23763480e-02 eV/atom
  SEM_R2SCAN_liquid = 2.47590143e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.15633094 eV/atom
DH_LMP_R2SCAN = 0.15633094 eV/atom
DH_R2SCAN = 0.18704226 eV/atom
STD_DH_LMP_R2SCAN = 3.34351090e-02 eV/atom
STD_DH_R2SCAN = 3.91407225e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.30540283e-03 (eV/atom)^2
Cp_solid_R2SCAN = 3.07625781e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.07625781e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.18704226 eV/atom
MT_R2SCAN = 2773.97097894 K
STD_R2SCAN = 140.97068871 K
=== DFT corrections end ===

Submitted POSCAR

Ca1 Zr1 O3
1.0
   4.1600710000000003    0.0000000000000000    0.0000000000000000
   0.0000000000000000    4.1600710000000003    0.0000000000000000
   0.0000000000000000    0.0000000000000000    4.1600710000000003
Ca Zr O
1 1 3
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Ca
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Zr
   0.5000000000000000    0.5000000000000000    0.0000000000000000 O
   0.5000000000000000    0.0000000000000000    0.5000000000000000 O
   0.0000000000000000    0.5000000000000000    0.5000000000000000 O

Returned Output Files

No output files have been received yet.

Job a3f8173c-1fcf-4ead-8f5c-06dcd5e24b99

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files