SLUSCHI Job 49f9ab96-9ae3-4188-8b28-b821bba5e025

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.643988 ± 0.0962 eV/atom 62.1354 ± 9.28 kJ/mol of atoms	0.000169597 ± 2.58e-05 eV/(atom K) 16.3637 ± 2.49 J/(mol of atoms K)
PBE	0.597325 ± 0.0942 eV/atom 57.6331 ± 9.09 kJ/mol of atoms	Inherited from matched uMLIP estimate 16.3637 ± 2.49 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.643988 ± 0.0962 eV/atom 62.1354 ± 9.28 kJ/mol of atoms	0.000169597 ± 2.58e-05 eV/(atom K) 16.3637 ± 2.49 J/(mol of atoms K)
R2SCAN	0.653432 ± 0.103 eV/atom 63.0466 ± 9.95 kJ/mol of atoms	Inherited from matched uMLIP estimate 16.3637 ± 2.49 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)	— 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

V_solid [Å³/atom]	V_liquid [Å³/atom]	ΔV [Å³/atom]
14.4145 ± 0.213	16.3146 ± 0.468	1.90004 ± 0.514

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:
  -4.6515986336579997        2.3257993168290003        11.628996584145000     
  -9.3031972673149994        2.3257993168289999       -2.3257993168289999     
  -2.3257993168289999       -9.3031972673159995        2.3257993168289999     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.739     9.868     9.868    93.185    82.583    80.088
In UNIT-cell, number of atoms:    4   12   16 total:    32
Inverse Matrix is:
  -1.3436240940430432E-002  -9.4053686583013024E-002  -2.6872481880860871E-002
   2.2393734900715466E-002   1.3436240940430435E-002  -9.8532433563146879E-002
   7.6138698662431420E-002  -4.0308722821291297E-002   8.9574939602850342E-003
In SUPER-cell, number of atoms:   12   36   48 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/49f9ab96-9ae3-4188-8b28-b821bba5e025/Ta4Zr12C16/Dir_lammps
['Ta', 'Zr', 'C']
elements: ['Ta', 'Zr', 'C']
counts: [12, 36, 48]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = -7739.0823
Pressure trial 2: scale=0.995
Pressure = 21131.1836
Pressure trial 3: scale=0.9974999999999999
Pressure = 6630.82713
Pressure trial 4: scale=0.9999999999999999
Pressure = -7739.06991
Pressure trial 5: scale=0.9987499999999999
Pressure = -584.12285
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=0.9987499999999999
Pressure = 25708.2298
Pressure trial 2: scale=1.0087499999999998
Pressure = -31482.4509
Pressure trial 3: scale=1.00375
Pressure = -3261.961739
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=1.00375
Pressure = 42618.7736
Pressure trial 2: scale=1.01375
Pressure = -15907.57038
Pressure trial 3: scale=1.00875
Pressure = 7352.115344
Pressure trial 4: scale=1.01125
Pressure = -11564.387651
Pressure trial 5: scale=1.01
Pressure = 3334.593445
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=1.01
Pressure = 87760.3645
Pressure trial 2: scale=1.02
Pressure = 43731.05737
Pressure trial 3: scale=1.03
Pressure = -2554.495055
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 6631.5834611178361
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=1.03
Pressure = 35820.66851
Pressure trial 2: scale=1.04
Pressure = 12591.5468
Pressure trial 3: scale=1.05
Pressure = -18416.19726
Pressure trial 4: scale=1.0450000000000002
Pressure = -9529.854049
Pressure trial 5: scale=1.0400000000000003
Pressure = 10970.34459
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9739.1889957784260
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0400000000000003
Pressure = 33507.2163
Pressure trial 2: scale=1.0500000000000003
Pressure = 4156.44738
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 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': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12772.786094833709
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0500000000000003
Pressure = 27973.8107
Pressure trial 2: scale=1.0600000000000003
Pressure = 9473.652936
Pressure trial 3: scale=1.0700000000000003
Pressure = -11597.972098
Pressure trial 4: scale=1.0650000000000004
Pressure = -10223.628
Pressure trial 5: scale=1.0600000000000005
Pressure = -6693.31956
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, '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: 3690.3093469999999 17711.353154223048
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0600000000000005
Pressure = -9105.90027
Pressure trial 2: scale=1.0550000000000006
Pressure = 8491.40112
Pressure trial 3: scale=1.0575000000000006
Pressure = 3045.85215
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17730.160138976607
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0500000000000003
Pressure = 8173.92952
Pressure trial 2: scale=1.0600000000000003
Pressure = -15602.689668
Pressure trial 3: scale=1.0550000000000004
Pressure = -15895.650502
Pressure trial 4: scale=1.0500000000000005
Pressure = 10458.12244
Pressure trial 5: scale=1.0525000000000004
Pressure = 2819.88811
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0525000000000004
Pressure = 3643.35926
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0525000000000004
Pressure = 5138.89855
Pressure trial 2: scale=1.0625000000000004
Pressure = -21089.85059
Pressure trial 3: scale=1.0575000000000006
Pressure = -6426.91422
Pressure trial 4: scale=1.0525000000000007
Pressure = 13946.28421
Pressure trial 5: scale=1.0550000000000006
Pressure = 147.15154
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0575000000000006
Pressure = -10705.90623
Pressure trial 2: scale=1.0525000000000007
Pressure = 13113.53347
Pressure trial 3: scale=1.0550000000000006
Pressure = 6528.50369
Pressure trial 4: scale=1.0575000000000006
Pressure = 2338.07422
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0575000000000006
Pressure = 2429.273715
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0575000000000006
Pressure = -214.43461
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3797.1590429175831 105.36072190267048
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
 current fit
           1   3797.1590429175831        105.36072190267048     
 possibilities:
 current fit
           0   3797.1590429175831        105.36072190267048     
 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  -9.948993         0.128819          1001.804136  12.941437            -4864.448174   0.00000057    up          0.00000000e+00      P1 (1)  solid   solid       solid        9.70053525e-09   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -9.841055         0.194843          1515.266410  13.155049            -848.159199    -0.00000528   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -9.707476         0.261093          2030.479610  13.416895            11196.676220   -0.00001894   down        8.36830263e-08      P1 (1)  solid   solid       solid        0.00000000e+00   1.37939209e-07    Both original halves agree  11100         RESOLVED   
2800/1  -9.649816         0.370400          2880.542725  13.398555            33598.245600   -0.00002255   down        1.10739707e-08      P1 (1)  solid   solid       solid        2.65241892e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
3600/1  -9.342698         0.468479          3643.289405  14.320663            6763.282805    -0.00002475   down        0.00000000e+00      P1 (1)  solid   solid       solid        4.01177192e-08   0.00000000e+00    Both original halves agree  21100         RESOLVED   
3600/2  -9.470359         0.467492          3635.607315  14.041631            3183.065171    -0.00001150   down        0.00000000e+00      P1 (1)  solid   solid       solid        2.17230080e-08   0.00000000e+00    Both original halves agree  41200         RESOLVED   
3600/3  -9.094442         0.466881          3630.858025  15.190659            -6827.061936   -0.00001155   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
3600/4  -9.458905         0.457747          3559.825675  14.051978            4422.986101    -0.00000954   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  41400         RESOLVED   
4000/1  -8.822544         0.509835          3964.908135  15.725965            12950.873515   0.00002243    up          3.41072701e-05      P1 (1)  liquid  liquid      liquid       1.20653367e-05   5.61492035e-05    Both original halves agree  11100         RESOLVED   
4000/2  -8.683971         0.499454          3884.175645  16.081218            17547.869690   0.00003209    up          6.74413936e-05      P1 (1)  liquid  liquid      liquid       1.59955858e-05   9.18857575e-05    Both original halves agree  11200         RESOLVED   
4000/3  -8.635535         0.512028          3981.961220  16.840453            -13474.269435  0.00002103    up          9.16892951e-05      P1 (1)  liquid  liquid      liquid       1.02548856e-04   8.08297340e-05    Both original halves agree  21300         RESOLVED   
4000/4  -8.631316         0.512850          3988.356165  16.660717            3851.160986    0.00001018    up          9.35815118e-05      P1 (1)  liquid  liquid      liquid       5.56457810e-05   1.31517243e-04    Both original halves agree  31400         RESOLVED   
4400/1  -8.609681         0.559250          4349.198585  16.351801            12176.789720   0.00003322    up          7.23536939e-05      P1 (1)  liquid  liquid      liquid       6.84497963e-05   7.08859500e-05    Both original halves agree  11100         RESOLVED   
500/1   -10.016830        0.064890          504.639169   12.764963            103.319772     -0.00000001   down        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 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/49f9ab96-9ae3-4188-8b28-b821bba5e025/Ta4Zr12C16/Dir_lammps/cost_table.out
Collected 62 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 62
Total wall time                 = 2:21:40
Total seconds                  = 8500
Total GPU hours                = 2.36
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.159042917583
STD_LMP = 105.36072190267048
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.34117656
  PBE_energy_eV_per_atom = -9.41421267
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 8.60331398e-02 eV/atom
  SEM_PBE_solid = 8.45435188e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.69718854
  PBE_energy_eV_per_atom = -8.81688811
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 4.30965213e-02 eV/atom
  SEM_PBE_liquid = 4.15478130e-02 eV/atom
DH_LMP_raw_PBE = 0.64398802 eV/atom
DH_LMP_PBE = 0.64398802 eV/atom
DH_PBE = 0.59732456 eV/atom
STD_DH_LMP_PBE = 9.62237564e-02 eV/atom
STD_DH_PBE = 9.42009944e-02 eV/atom
COV_DH_PBE_LMP = 9.05537879e-03 (eV/atom)^2
DH_raw_PBE = 0.59732456 eV/atom
MT_PBE = 3522.01637297 K
STD_PBE = 104.79635696 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.159042917583
STD_LMP = 105.36072190267048
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.34117656
  R2SCAN_energy_eV_per_atom = -19.80521628
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 8.60331398e-02 eV/atom
  SEM_R2SCAN_solid = 9.28469090e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.69718854
  R2SCAN_energy_eV_per_atom = -19.15178457
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 4.30965213e-02 eV/atom
  SEM_R2SCAN_liquid = 4.49750059e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.64398802 eV/atom
DH_LMP_R2SCAN = 0.64398802 eV/atom
DH_R2SCAN = 0.65343172 eV/atom
STD_DH_LMP_R2SCAN = 9.62237564e-02 eV/atom
STD_DH_R2SCAN = 1.03166369e-01 eV/atom
COV_DH_R2SCAN_LMP = 9.91869080e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.65343172 eV/atom
MT_R2SCAN = 3852.84208869 K
STD_R2SCAN = 114.38002498 K
=== DFT corrections end ===

Submitted POSCAR

TaZr3C4 ATAT rocksalt B1 SQS; 25% Ta, 75% Zr, full C
1.0
2.325799316829 2.325799316829 -4.651598633658
0.000000000000 -6.977397950487 -2.325799316829
-9.303197267315 2.325799316829 -2.325799316829
Ta Zr C
4 12 16
Direct
0.000000000000 0.750000000000 0.250000000000
0.250000000000 0.187500000000 0.312500000000
0.250000000000 0.937500000000 0.562500000000
0.000000000000 0.500000000000 0.500000000000
0.750000000000 0.312500000000 0.187500000000
0.000000000000 0.000000000000 0.000000000000
0.750000000000 0.562500000000 0.937500000000
0.750000000000 0.812500000000 0.687500000000
0.500000000000 0.625000000000 0.375000000000
0.500000000000 0.875000000000 0.125000000000
0.250000000000 0.437500000000 0.062500000000
0.250000000000 0.687500000000 0.812500000000
0.000000000000 0.250000000000 0.750000000000
0.750000000000 0.062500000000 0.437500000000
0.500000000000 0.125000000000 0.875000000000
0.500000000000 0.375000000000 0.625000000000
0.125000000000 0.218750000000 0.531250000000
0.875000000000 0.781250000000 0.468750000000
0.125000000000 0.468750000000 0.281250000000
0.875000000000 0.031250000000 0.218750000000
0.875000000000 0.281250000000 0.968750000000
0.625000000000 0.093750000000 0.656250000000
0.375000000000 0.656250000000 0.593750000000
0.625000000000 0.343750000000 0.406250000000
0.375000000000 0.906250000000 0.343750000000
0.375000000000 0.156250000000 0.093750000000
0.125000000000 0.718750000000 0.031250000000
0.375000000000 0.406250000000 0.843750000000
0.125000000000 0.968750000000 0.781250000000
0.875000000000 0.531250000000 0.718750000000
0.625000000000 0.593750000000 0.156250000000
0.625000000000 0.843750000000 0.906250000000

Returned Output Files

No output files have been received yet.

Job 49f9ab96-9ae3-4188-8b28-b821bba5e025

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files