SLUSCHI Job ae062e4f-3824-4344-b5a8-454762a961c7

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.601977 ± 0.145 eV/atom 58.082 ± 14 kJ/mol of atoms	0.000158539 ± 3.86e-05 eV/(atom K) 15.2967 ± 3.72 J/(mol of atoms K)
PBE	0.558982 ± 0.136 eV/atom 53.9336 ± 13.1 kJ/mol of atoms	Inherited from matched uMLIP estimate 15.2967 ± 3.72 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.601977 ± 0.145 eV/atom 58.082 ± 14 kJ/mol of atoms	0.000158539 ± 3.86e-05 eV/(atom K) 15.2967 ± 3.72 J/(mol of atoms K)
R2SCAN	0.614355 ± 0.149 eV/atom 59.2762 ± 14.4 kJ/mol of atoms	Inherited from matched uMLIP estimate 15.2967 ± 3.72 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)	164.021 J/(mol of atoms K) 0.00169996 eV/(atom K)	164.021 J/(mol of atoms K) 0.00169996 eV/(atom K)
uMLIP (R2SCAN sample set)	164.021 J/(mol of atoms K) 0.00169996 eV/(atom K)	164.021 J/(mol of atoms K) 0.00169996 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]
14.2763 ± 0.151	15.6725 ± 0.418	1.39625 ± 0.442

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:
   4.6027309949740003        4.6027309949740003       -9.2054619899460004     
  -9.2054619899470005       -4.6027309949729993       -4.6027309949740003     
  -9.2054619899470005        9.2054619899470005        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.274    11.274    13.018    73.221    90.000    99.594
In UNIT-cell, number of atoms:    4   12   16 total:    32
Inverse Matrix is:
   2.7157789611543449E-002  -5.4315579223075103E-002  -4.0736684417307795E-002
   2.7157789611543449E-002  -5.4315579223075103E-002   6.7894474028848309E-002
  -8.1473368834618559E-002  -5.4315579223086899E-002   1.3578894805773203E-002
In SUPER-cell, number of atoms:   16   48   64 total:  128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/ae062e4f-3824-4344-b5a8-454762a961c7/Nb4Hf12C16/Dir_lammps
['Nb', 'Hf', 'C']
elements: ['Nb', 'Hf', 'C']
counts: [16, 48, 64]
solid atom IDs: 1:128
liquid atom IDs: 129:256
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 = -6648.63986
Pressure trial 2: scale=0.995
Pressure = 23593.7651
Pressure trial 3: scale=0.9974999999999999
Pressure = 8272.60437
Pressure trial 4: scale=0.9999999999999999
Pressure = -6648.63633
Pressure trial 5: scale=0.9987499999999999
Pressure = 742.111618
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 = 21845.5033
Pressure trial 2: scale=1.0087499999999998
Pressure = -38668.0019
Pressure trial 3: scale=1.00375
Pressure = -9130.65984
Pressure trial 4: scale=0.9987499999999999
Pressure = 21845.7202
Pressure trial 5: scale=1.00125
Pressure = 5996.399583
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=1.00125
Pressure = 38671.6038
Pressure trial 2: scale=1.01125
Pressure = -21544.5816
Pressure trial 3: scale=1.00625
Pressure = 8217.992244
Pressure trial 4: scale=1.00875
Pressure = -7259.68602
Pressure trial 5: scale=1.0075
Pressure = -1112.738373
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=1.0075
Pressure = 75160.466
Pressure trial 2: scale=1.0175
Pressure = 39261.1322
Pressure trial 3: scale=1.0275
Pressure = -17522.3572
Pressure trial 4: scale=1.0225000000000002
Pressure = 27047.32525
Pressure trial 5: scale=1.0250000000000001
Pressure = 8130.615132
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 6618.5324668980084
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=1.0250000000000001
Pressure = 51895.34932
Pressure trial 2: scale=1.0350000000000001
Pressure = 17757.81983
Pressure trial 3: scale=1.0450000000000002
Pressure = -15885.634
Pressure trial 4: scale=1.0400000000000003
Pressure = 2960.52658
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 9735.8983668548844
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 = 39544.4826
Pressure trial 2: scale=1.0500000000000003
Pressure = 2799.38447
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 12779.777767384388
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 = 32269.7917
Pressure trial 2: scale=1.0600000000000003
Pressure = 5815.75594
Pressure trial 3: scale=1.0700000000000003
Pressure = -19676.32728
Pressure trial 4: scale=1.0650000000000004
Pressure = -1472.94496
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 17733.878674156953
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=1.0650000000000004
Pressure = -14658.696389
Pressure trial 2: scale=1.0600000000000005
Pressure = -7210.347639
Pressure trial 3: scale=1.0550000000000006
Pressure = 5500.041299
Pressure trial 4: scale=1.0575000000000006
Pressure = -3863.915563
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 17715.093966016349
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 = 4014.435
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=1.0500000000000003
Pressure = 13624.59269
Pressure trial 2: scale=1.0600000000000003
Pressure = -24885.18956
Pressure trial 3: scale=1.0550000000000004
Pressure = -13494.70428
Pressure trial 4: scale=1.0500000000000005
Pressure = 6312.3434
Pressure trial 5: scale=1.0525000000000004
Pressure = 3391.05681
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 = 4299.40915
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 = -7368.39623
Pressure trial 2: scale=1.0525000000000007
Pressure = 3181.472734
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=1.0525000000000007
Pressure = 20443.39182
Pressure trial 2: scale=1.0625000000000007
Pressure = -7930.872108
Pressure trial 3: scale=1.0575000000000008
Pressure = 7886.08989
Pressure trial 4: scale=1.0600000000000007
Pressure = -3196.669931
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=1.0600000000000007
Pressure = 2054.40687
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: 3797.0227415331083 105.54982937469396
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   3797.0227415331083        105.54982937469396     
 possibilities:
 current fit
           0   3797.0227415331083        105.54982937469396     
 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  -10.322001        0.128417          997.370092   12.522472            1200.641949    -0.00000037   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -10.253018        0.191493          1487.267600  12.668716            868.959926     0.00000053    up          1.15647273e-08      P1 (1)  solid   solid       solid        0.00000000e+00   1.97489313e-08    Both original halves agree  11100         RESOLVED   
2000/1  -10.190451        0.258603          2008.486375  12.664555            28185.738100   -0.00000848   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -9.989703         0.362095          2812.276330  13.374014            -17332.861497  -0.00005685   down        0.00000000e+00      P1 (1)  solid   solid       solid        5.59832252e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
3600/1  -9.602361         0.474421          3684.676940  14.458952            -33680.214900  -0.00003659   down        8.63338269e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.74553729e-06    Both original halves agree  11100         RESOLVED   
3600/2  -9.758873         0.465131          3612.520890  14.118898            -38930.361750  -0.00005028   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
3600/3  -9.640408         0.472137          3666.931065  14.369401            -31811.883400  -0.00004050   down        3.51635650e-06      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
3600/4  -9.732936         0.459674          3570.136300  14.047945            -26232.300450  -0.00004404   down        0.00000000e+00      P1 (1)  solid   solid       solid        1.11821163e-07   0.00000000e+00    Both original halves agree  11400         RESOLVED   
4000/1  -9.158487         0.509811          3959.539020  15.209541            9742.247215    0.00001134    up          4.60747263e-05      P1 (1)  liquid  liquid      liquid       1.89572818e-05   7.09197273e-05    Both original halves agree  21100         RESOLVED   
4000/2  -8.962477         0.523685          4067.294775  16.104103            -4947.467342   0.00002548    up          5.02519568e-05      P1 (1)  liquid  liquid      liquid       3.70141852e-05   6.34897285e-05    Both original halves agree  21200         RESOLVED   
4000/3  -9.021932         0.508486          3949.248820  15.429600            21091.766305   0.00001702    up          4.65341324e-05      P1 (1)  liquid  liquid      liquid       4.24899361e-05   5.05783287e-05    Both original halves agree  21300         RESOLVED   
4000/4  -8.954362         0.516801          4013.825350  16.097501            -3411.690166   0.00002638    up          7.76637806e-05      P1 (1)  liquid  liquid      liquid       8.34526538e-05   7.18749073e-05    Both original halves agree  21400         RESOLVED   
4400/1  -8.945766         0.569150          4420.400120  15.784446            19333.239849   0.00002789    up          9.78101198e-05      P1 (1)  liquid  liquid      liquid       8.79302742e-05   1.07689965e-04    Both original halves agree  11100         RESOLVED   
500/1   -10.387682        0.064377          499.992926   12.387503            843.712840     -0.00000010   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/ae062e4f-3824-4344-b5a8-454762a961c7/Nb4Hf12C16/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                 = 2:07:14
Total seconds                  = 7634
Total GPU hours                = 2.12
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.0227415331083
STD_LMP = 105.54982937469396
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.73688763
  PBE_energy_eV_per_atom = -10.85527804
  N_solid_PBE = 3
  SEM_lammps_solid_PBE = 4.54231960e-02 eV/atom
  SEM_PBE_solid = 4.24037074e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.13491062
  PBE_energy_eV_per_atom = -10.29629616
  N_liquid_PBE = 5
  SEM_lammps_liquid_PBE = 1.38143590e-01 eV/atom
  SEM_PBE_liquid = 1.28889417e-01 eV/atom
DH_LMP_raw_PBE = 0.60197701 eV/atom
DH_LMP_PBE = 0.60197701 eV/atom
DH_PBE = 0.55898188 eV/atom
STD_DH_LMP_PBE = 1.45419800e-01 eV/atom
STD_DH_PBE = 1.35685505e-01 eV/atom
COV_DH_PBE_LMP = 1.97297499e-02 (eV/atom)^2
Cp_solid_PBE = 1.69996069e-03 eV/atom/K
Cp_liquid_PBE = 1.69996069e-03 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.55898188 eV/atom
MT_PBE = 3525.82719466 K
STD_PBE = 98.70150938 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.0227415331083
STD_LMP = 105.54982937469396
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.73688763
  R2SCAN_energy_eV_per_atom = -26.34409905
  N_solid_R2SCAN = 3
  SEM_lammps_solid_R2SCAN = 4.54231960e-02 eV/atom
  SEM_R2SCAN_solid = 4.61291055e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.13491062
  R2SCAN_energy_eV_per_atom = -25.72974433
  N_liquid_R2SCAN = 5
  SEM_lammps_liquid_R2SCAN = 1.38143590e-01 eV/atom
  SEM_R2SCAN_liquid = 1.41485936e-01 eV/atom
DH_LMP_raw_R2SCAN = 0.60197701 eV/atom
DH_LMP_R2SCAN = 0.60197701 eV/atom
DH_R2SCAN = 0.61435473 eV/atom
STD_DH_LMP_R2SCAN = 1.45419800e-01 eV/atom
STD_DH_R2SCAN = 1.48815874e-01 eV/atom
COV_DH_R2SCAN_LMP = 2.16388113e-02 (eV/atom)^2
Cp_solid_R2SCAN = 1.69996069e-03 eV/atom/K
Cp_liquid_R2SCAN = 1.69996069e-03 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.61435473 eV/atom
MT_R2SCAN = 3875.09629453 K
STD_R2SCAN = 108.48787702 K
=== DFT corrections end ===

Submitted POSCAR

NbHf3C4 ATAT rocksalt B1 SQS; 25% Nb, 75% Hf, full C
1.0
2.301365497487 2.301365497487 -4.602730994973
0.000000000000 -6.904096492460 -2.301365497487
-9.205461989947 2.301365497487 -2.301365497487
Nb Hf 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 ae062e4f-3824-4344-b5a8-454762a961c7

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files