SLUSCHI Job 5a4fa414-872a-4029-a964-349809db7c8c

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.195329 ± 0.0175 eV/atom 18.8464 ± 1.69 kJ/mol of atoms	0.000105635 ± 9.7e-06 eV/(atom K) 10.1922 ± 0.936 J/(mol of atoms K)
PBE	0.190747 ± 0.017 eV/atom 18.4042 ± 1.64 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.1922 ± 0.936 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.195329 ± 0.0175 eV/atom 18.8464 ± 1.69 kJ/mol of atoms	0.000105635 ± 9.7e-06 eV/(atom K) 10.1922 ± 0.936 J/(mol of atoms K)
R2SCAN	0.208536 ± 0.0191 eV/atom 20.1207 ± 1.85 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.1922 ± 0.936 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)	34.3516 J/(mol of atoms K) 0.00035603 eV/(atom K)	34.3516 J/(mol of atoms K) 0.00035603 eV/(atom K)
uMLIP (R2SCAN sample set)	34.3516 J/(mol of atoms K) 0.00035603 eV/(atom K)	34.3516 J/(mol of atoms K) 0.00035603 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]
12.4707 ± 0.0976	13.0812 ± 0.0703	0.610473 ± 0.108

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        0.0000000000000000       -10.569342870000000     
   0.0000000000000000        10.569345869999999        0.0000000000000000     
   10.568803800000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.569    10.569    10.569    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    3 total:     4
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.4618087242758733E-002
   0.0000000000000000        9.4613234565291054E-002  -0.0000000000000000     
  -9.4613261420291125E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   27   81 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/5a4fa414-872a-4029-a964-349809db7c8c/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = 20441.6883
Pressure trial 2: scale=1.01
Pressure = -21400.7178
Pressure trial 3: scale=1.0050000000000001
Pressure = -1467.903206
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=1.0050000000000001
Pressure = 31032.6945
Pressure trial 2: scale=1.0150000000000001
Pressure = -9645.76505
Pressure trial 3: scale=1.0100000000000002
Pressure = 9512.88105
Pressure trial 4: scale=1.0125000000000002
Pressure = -65.387001
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=1.0125000000000002
Pressure = 75816.5366
Pressure trial 2: scale=1.0225000000000002
Pressure = 33452.9755
Pressure trial 3: scale=1.0325000000000002
Pressure = 2212.634623
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=1.0325000000000002
Pressure = 27568.53997
Pressure trial 2: scale=1.0425000000000002
Pressure = 262.252723
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 3, '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: 1514.7393730000001 7257.5909775466962
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/1, step_param=1000
Pressure trial 1: scale=1.0425000000000002
Pressure = -15614.12497
Pressure trial 2: scale=1.0375000000000003
Pressure = -3738.325071
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 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': 4, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6993.8220717645181
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/1, step_param=1000
Pressure trial 1: scale=1.0425000000000002
Pressure = -1927.269759
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 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: 1793.5516874999998 7002.8253666553965
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/2, step_param=1100
Pressure trial 1: scale=1.0375000000000003
Pressure = -5120.5152
Pressure trial 2: scale=1.0325000000000004
Pressure = 11583.5884
Pressure trial 3: scale=1.0350000000000004
Pressure = 2846.188317
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/3, step_param=1200
Pressure trial 1: scale=1.0350000000000004
Pressure = 8068.12596
Pressure trial 2: scale=1.0450000000000004
Pressure = -20526.88076
Pressure trial 3: scale=1.0400000000000005
Pressure = -2249.820272
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/4, step_param=1300
Pressure trial 1: scale=1.0400000000000005
Pressure = -7079.37216
Pressure trial 2: scale=1.0350000000000006
Pressure = 6638.738835
Pressure trial 3: scale=1.0375000000000005
Pressure = 1084.93237
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1875, 1875, 4
Adaptive temp step = 100
1875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/2, step_param=1100
Pressure trial 1: scale=1.0425000000000002
Pressure = -4442.24187
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/3, step_param=1200
Pressure trial 1: scale=1.0425000000000002
Pressure = -875.4381
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/4, step_param=1300
Pressure trial 1: scale=1.0425000000000002
Pressure = -4376.872442
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 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: 1872.1514307600000 5887.4072095206138
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 1 3 4
2000 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 2000.0000000000000 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=1.0425000000000002
Pressure = -850.506838
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0425000000000002
Pressure = -248.856
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0425000000000002
Pressure = -795.310342
Production: at most 8 blocks of 10000 steps, including the first
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/5a4fa414-872a-4029-a964-349809db7c8c/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
ERROR: trajectory scheduler failed; stopping
Stopped: smallcoex_lammps failed (exit 2).
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/5a4fa414-872a-4029-a964-349809db7c8c/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 3/1 usable completed; 3 genuinely resolved; no replacement attempts
Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 6}
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: 1850.5357726910827 43.289332003014636
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 1 3 4
2000 0 3 3
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0425000000000002
Pressure = -571.862766
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2000, 2000, 4
Adaptive temp step = 100
2000 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: 1849.0927973426383 36.825586848169259
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 1 3 4
2000 0 4 4
 current fit
           1   1849.0927973426383        36.825586848169259     
 possibilities:
 current fit
           0   1849.0927973426383        36.825586848169259     
 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  -5.560890         0.128326          997.393822   11.822657            -350.408970    -0.00000000   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -5.473257         0.195057          1516.047670  11.929749            22094.052150   -0.00000554   down        0.00000000e+00           solid   solid       solid        3.56283467e-10   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1750/1  -5.343120         0.229088          1780.547680  12.695909            -14025.666983  -0.00000862   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1750/2  -5.415118         0.224170          1742.320090  12.205075            12922.973300   -0.00000673   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
1750/3  -5.383990         0.227284          1766.525720  12.502611            -12904.123040  -0.00001683   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
1750/4  -5.408993         0.227909          1771.381755  12.273805            8119.360634    -0.00000988   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
1875/1  -5.199960         0.239496          1861.436330  13.033098            4997.621547    0.00001050    up          2.62248983e-05           liquid  liquid      liquid       1.87161393e-05   3.37336574e-05    Both original halves agree  11100         RESOLVED   
1875/2  -5.353781         0.244895          1903.402420  12.620599            -11146.104640  -0.00001421   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
1875/3  -5.196861         0.239492          1861.410715  13.152847            -4415.611574   0.00000542    up          4.20992767e-05           liquid  liquid      liquid       4.90928853e-05   3.29201758e-05    Both original halves agree  21300         RESOLVED   
1875/4  -5.195629         0.241504          1877.049345  13.161730            -3401.328808   0.00000355    up          2.20389429e-05           liquid  liquid      liquid       2.44386521e-05   1.96392337e-05    Both original halves agree  11400         RESOLVED   
2000/1  -5.161743         0.255629          1986.832170  13.353340            -6330.589325   0.00000627    up          4.29215964e-05           liquid  liquid      liquid       4.38963129e-05   4.19468799e-05    Both original halves agree  11100         RESOLVED   
2000/2  -5.174296         0.260268          2022.883450  13.185578            4953.291165    0.00001494    up          3.90288534e-05           liquid  liquid      liquid       3.91173459e-05   3.89403609e-05    Both original halves agree  11200         RESOLVED   
2000/3  -5.164065         0.255352          1984.678620  13.294828            -2027.656310   0.00000488    up          3.40445667e-05           liquid  liquid      liquid       2.95955415e-05   3.19245432e-05    Both original halves agree  21300         RESOLVED   
2000/4  -5.164128         0.257187          1998.939135  13.299800            -3710.467851   0.00000771    up          7.66237232e-05           liquid  liquid      liquid       6.26181702e-05   7.39543179e-05    Both original halves agree  11400         RESOLVED   
500/1   -5.636442         0.063754          495.519857   11.549312            289.729053     -0.00000007   down        7.79215541e-09           solid   solid       solid        7.15427188e-09   8.43003894e-09    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/5a4fa414-872a-4029-a964-349809db7c8c/AlNi3/Dir_lammps/cost_table.out
Collected 45 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 45
Total wall time                 = 37:26:37
Total seconds                  = 134797
Total GPU hours                = 37.44
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 1849.0927973426383
STD_LMP = 36.82558684816926
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.40146037
  PBE_energy_eV_per_atom = -5.20174121
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 1.45635641e-02 eV/atom
  SEM_PBE_solid = 1.33691688e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.20613117
  PBE_energy_eV_per_atom = -5.01099462
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 9.72254093e-03 eV/atom
  SEM_PBE_liquid = 1.04540384e-02 eV/atom
DH_LMP_raw_PBE = 0.19532920 eV/atom
DH_LMP_PBE = 0.19532920 eV/atom
DH_PBE = 0.19074659 eV/atom
STD_DH_LMP_PBE = 1.75107168e-02 eV/atom
STD_DH_PBE = 1.69711990e-02 eV/atom
COV_DH_PBE_LMP = 2.95917818e-04 (eV/atom)^2
Cp_solid_PBE = 3.56029630e-04 eV/atom/K
Cp_liquid_PBE = 3.56029630e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.19074659 eV/atom
MT_PBE = 1805.71137890 K
STD_PBE = 38.92637752 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1849.0927973426383
STD_LMP = 36.82558684816926
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.40146037
  R2SCAN_energy_eV_per_atom = -10.74094080
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 1.45635641e-02 eV/atom
  SEM_R2SCAN_solid = 1.62457212e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.20613117
  R2SCAN_energy_eV_per_atom = -10.53240477
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 9.72254093e-03 eV/atom
  SEM_R2SCAN_liquid = 1.01015654e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.19532920 eV/atom
DH_LMP_R2SCAN = 0.19532920 eV/atom
DH_R2SCAN = 0.20853603 eV/atom
STD_DH_LMP_R2SCAN = 1.75107168e-02 eV/atom
STD_DH_R2SCAN = 1.91302138e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.33532974e-04 (eV/atom)^2
Cp_solid_R2SCAN = 3.56029630e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.56029630e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.20853603 eV/atom
MT_R2SCAN = 1974.11585442 K
STD_R2SCAN = 42.89887077 K
=== DFT corrections end ===

Submitted POSCAR

Al1 Ni3
1.0
   3.5229346000000001    0.0000000000000000   -0.0000000000000000
   0.0000000000000000    3.5231152899999998    0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.5231142900000001
Al Ni
1 3
direct
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Al
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Ni

Returned Output Files

No output files have been received yet.

Job 5a4fa414-872a-4029-a964-349809db7c8c

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files