SLUSCHI Job 26309b12-2cb8-4a7e-9823-cff7a727ab0f

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.85425 ± 0.0827 eV/atom 82.4226 ± 7.98 kJ/mol of atoms	0.000224934 ± 2.26e-05 eV/(atom K) 21.7029 ± 2.19 J/(mol of atoms K)
PBE	0.807248 ± 0.0799 eV/atom 77.8876 ± 7.71 kJ/mol of atoms	Inherited from matched uMLIP estimate 21.7029 ± 2.19 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.85425 ± 0.0827 eV/atom 82.4226 ± 7.98 kJ/mol of atoms	0.000224934 ± 2.26e-05 eV/(atom K) 21.7029 ± 2.19 J/(mol of atoms K)
R2SCAN	0.87864 ± 0.0868 eV/atom 84.7759 ± 8.37 kJ/mol of atoms	Inherited from matched uMLIP estimate 21.7029 ± 2.19 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]
13.2104 ± 0.172	15.5461 ± 0.164	2.33572 ± 0.257

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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -2.4058218499999988        4.8105153899999999        13.676778700000000     
  -9.7166689200000000        9.6210307799999999       -5.4692065000000003     
  -10.678997660000000       -9.6210307799999999        1.5049799999999999E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.696    14.727    14.374    86.969    95.588    91.362
In UNIT-cell, number of atoms:    1    1    2 total:     4
Inverse Matrix is:
  -1.7016826581073733E-002  -4.2567827718118935E-002  -5.1076241008655800E-002
   1.8897993985856665E-002   4.7244984964641655E-002  -4.7244984964641655E-002
   6.3476310827819515E-002  -2.4105335367019823E-002   7.6328200468899297E-003
In SUPER-cell, number of atoms:   66   66  132 total:  264
POSCAR_STRCT atoms = 264
Accepted radius = 14 with 264 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/26309b12-2cb8-4a7e-9823-cff7a727ab0f/HfTaC2/Dir_lammps
['Hf', 'Ta', 'C']
elements: ['Hf', 'Ta', 'C']
counts: [66, 66, 132]
solid atom IDs: 1:264
liquid atom IDs: 265:528
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Pressure trial 1: scale=1.0
Pressure = -8242.93696
Pressure trial 2: scale=0.995
Pressure = 24381.6507
Pressure trial 3: scale=0.9974999999999999
Pressure = 7872.55835
Pressure trial 4: scale=0.9999999999999999
Pressure = -8242.93076
Pressure trial 5: scale=0.9987499999999999
Pressure = -235.456123
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=0.9987499999999999
Pressure = 22419.8953
Pressure trial 2: scale=1.0087499999999998
Pressure = -43821.5779
Pressure trial 3: scale=1.00375
Pressure = -11150.76723
Pressure trial 4: scale=0.9987499999999999
Pressure = 22419.773
Pressure trial 5: scale=1.00125
Pressure = 5252.42418
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.00125
Pressure = 32946.6558
Pressure trial 2: scale=1.01125
Pressure = -33442.4375
Pressure trial 3: scale=1.00625
Pressure = -1668.97513
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.00625
Pressure = 109561.8126
Pressure trial 2: scale=1.01625
Pressure = 49426.3515
Pressure trial 3: scale=1.02625
Pressure = -3500.02475
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500, 500, 1
Adaptive temp step = 100
500
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6636.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6609.4122521765703
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
Start running job (temp, id) 2800 1000 ...
Pressure trial 1: scale=1.02625
Pressure = 60581.677
Pressure trial 2: scale=1.0362500000000001
Pressure = 14193.657016
Pressure trial 3: scale=1.0462500000000001
Pressure = -27590.79872
Pressure trial 4: scale=1.0412500000000002
Pressure = -345.6575
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9727.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9716.1537805285898
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
Start running job (temp, id) 3600 1000 ...
Pressure trial 1: scale=1.0412500000000002
Pressure = 28992.4979
Pressure trial 2: scale=1.0512500000000002
Pressure = -15594.01435
Pressure trial 3: scale=1.0462500000000003
Pressure = 14628.77
Pressure trial 4: scale=1.0487500000000003
Pressure = 8138.43304
Pressure trial 5: scale=1.0512500000000002
Pressure = -8327.0829
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12773.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12758.008660514173
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
Start running job (temp, id) 4400 1000 ...
Pressure trial 1: scale=1.0512500000000002
Pressure = 21939.00527
Pressure trial 2: scale=1.0612500000000002
Pressure = -1790.39901
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     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
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3690.31 K
Uncertainty = 17720.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17765.795273918455
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
Start running job (temp, id) 4000 1000 ...
Pressure trial 1: scale=1.0612500000000002
Pressure = -21324.070837
Pressure trial 2: scale=1.0562500000000004
Pressure = -7507.07198
Pressure trial 3: scale=1.0512500000000005
Pressure = 5837.43847
Pressure trial 4: scale=1.0537500000000004
Pressure = 8114.8913
Pressure trial 5: scale=1.0562500000000004
Pressure = -5000.38616
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     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
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3712.05 K
Uncertainty = 17774.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17704.920403505886
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
Start running job (temp, id) 3600 1100 ...
Pressure trial 1: scale=1.0512500000000002
Pressure = -14079.81572
Pressure trial 2: scale=1.0462500000000003
Pressure = 12665.12855
Pressure trial 3: scale=1.0487500000000003
Pressure = 5870.88733
Pressure trial 4: scale=1.0512500000000002
Pressure = -12895.002297
Pressure trial 5: scale=1.0500000000000003
Pressure = -1091.91508
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3600 1200 ...
Pressure trial 1: scale=1.0500000000000003
Pressure = -7163.25115
Pressure trial 2: scale=1.0450000000000004
Pressure = 16908.11872
Pressure trial 3: scale=1.0475000000000003
Pressure = 5410.31757
Pressure trial 4: scale=1.0500000000000003
Pressure = -5106.06025
Pressure trial 5: scale=1.0487500000000003
Pressure = -7936.58999
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3600 1300 ...
Pressure trial 1: scale=1.0487500000000003
Pressure = 3651.74042
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Pressure trial 1: scale=1.0562500000000004
Pressure = -16273.40732
Pressure trial 2: scale=1.0512500000000005
Pressure = 6446.26153
Pressure trial 3: scale=1.0537500000000004
Pressure = 1653.26044
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 4000 1200 ...
Pressure trial 1: scale=1.0537500000000004
Pressure = -10351.50062
Pressure trial 2: scale=1.0487500000000005
Pressure = 14000.6191
Pressure trial 3: scale=1.0512500000000005
Pressure = 7464.17951
Pressure trial 4: scale=1.0537500000000004
Pressure = 4701.0608
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 4000 1300 ...
Pressure trial 1: scale=1.0537500000000004
Pressure = 2341.1553
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     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
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.21 K
Uncertainty = 105.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3798.0885738053448 105.42126294727026
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   3798.0885738053448        105.42126294727026     
 possibilities:
 current fit
           0   3798.0885738053448        105.42126294727026     
 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  -10.756226        0.129584          1004.409593  12.088263            156.907230     0.00000007    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -10.688295        0.194629          1508.571385  12.226431            -1821.496145   0.00000005    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -10.568368        0.255168          1977.813845  12.359689            18800.499970   -0.00000364   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -10.456718        0.363558          2817.940690  12.635028            10061.148431   -0.00004988   down        3.12821083e-07      P1 (1)  solid   solid       solid        3.10640681e-07   3.15001485e-07    Both original halves agree  11100         RESOLVED   
3600/1  -10.303269        0.472377          3661.398145  12.995732            3223.442733    -0.00002741   down        1.26938654e-07      P1 (1)  solid   solid       solid        1.25795066e-07   1.11977858e-07    Both original halves agree  21100         RESOLVED   
3600/2  -10.308270        0.467205          3621.312655  12.913588            15144.679635   -0.00002909   down        0.00000000e+00      P1 (1)  solid   solid       solid        6.20040238e-09   0.00000000e+00    Both original halves agree  21200         RESOLVED   
3600/3  -9.965435         0.465709          3609.720115  13.899590            -15521.875745  -0.00001932   down        1.57180162e-06      P1 (1)  solid   solid       solid        5.08433776e-08   2.93249173e-06    Both original halves agree  11300         RESOLVED   
3600/4  -10.323441        0.462352          3583.697240  12.890671            15878.640562   -0.00003109   down        0.00000000e+00      P1 (1)  solid   solid       solid        3.81961688e-08   0.00000000e+00    Both original halves agree  21400         RESOLVED   
4000/1  -9.418586         0.510669          3958.200755  15.139741            6995.724209    0.00000914    up          3.15971493e-05      P1 (1)  liquid  liquid      liquid       1.35146735e-05   4.96796251e-05    Both original halves agree  41100         RESOLVED   
4000/2  -9.378739         0.515658          3996.875795  15.433291            -3345.470958   0.00001624    up          8.27203748e-05      P1 (1)  liquid  liquid      liquid       8.53916743e-05   6.83656310e-05    Both original halves agree  31200         RESOLVED   
4000/3  -9.363709         0.517278          4009.427130  15.404812            657.525002     0.00000636    up          7.52691800e-05      P1 (1)  liquid  liquid      liquid       7.73225615e-05   7.32157986e-05    Both original halves agree  91300         RESOLVED   
4000/4  -9.375661         0.516149          4000.677920  15.361104            1832.374720    0.00000714    up          7.27159850e-05      P1 (1)  liquid  liquid      liquid       6.82184148e-05   7.68525604e-05    Both original halves agree  81400         RESOLVED   
4400/1  -9.408960         0.558609          4329.783780  14.916018            25390.169630   0.00004187    up          4.82085575e-05      P1 (1)  liquid  liquid      liquid       2.37152197e-05   5.93056648e-05    Both original halves agree  11100         RESOLVED   
500/1   -10.820966        0.064180          497.460648   11.955967            786.694299     0.00000004    up          2.98773197e-09      P1 (1)  solid   solid       solid        3.57415513e-09   2.19654548e-09    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 (resolved only); 0 unresolved trajectories
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     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
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.77 K
Uncertainty = 105.74 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/26309b12-2cb8-4a7e-9823-cff7a727ab0f/HfTaC2/Dir_lammps/cost_table.out
Collected 65 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 65
Total wall time                 = 5:31:24
Total seconds                  = 19884
Total GPU hours                = 5.52
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.7717785123855
STD_LMP = 105.73888103525574
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.22631032
  PBE_energy_eV_per_atom = -10.95849188
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 8.20200755e-02 eV/atom
  SEM_PBE_solid = 7.92413005e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.37206065
  PBE_energy_eV_per_atom = -10.15124394
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.02997049e-02 eV/atom
  SEM_PBE_liquid = 1.01120890e-02 eV/atom
DH_LMP_raw_PBE = 0.85424967 eV/atom
DH_LMP_PBE = 0.85424967 eV/atom
DH_PBE = 0.80724794 eV/atom
STD_DH_LMP_PBE = 8.26642408e-02 eV/atom
STD_DH_PBE = 7.98839036e-02 eV/atom
COV_DH_PBE_LMP = 6.60133592e-03 (eV/atom)^2
DH_raw_PBE = 0.80724794 eV/atom
MT_PBE = 3588.81432571 K
STD_PBE = 100.63995759 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.7717785123855
STD_LMP = 105.73888103525574
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.22631032
  R2SCAN_energy_eV_per_atom = -29.40649812
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 8.20200755e-02 eV/atom
  SEM_R2SCAN_solid = 8.61253576e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.37206065
  R2SCAN_energy_eV_per_atom = -28.52785810
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.02997049e-02 eV/atom
  SEM_R2SCAN_liquid = 1.07627305e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.85424967 eV/atom
DH_LMP_R2SCAN = 0.85424967 eV/atom
DH_R2SCAN = 0.87864001 eV/atom
STD_DH_LMP_R2SCAN = 8.26642408e-02 eV/atom
STD_DH_R2SCAN = 8.67952394e-02 eV/atom
COV_DH_R2SCAN_LMP = 7.17185090e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.87864001 eV/atom
MT_R2SCAN = 3906.20490881 K
STD_R2SCAN = 109.60249761 K
=== DFT corrections end ===

Submitted POSCAR

Hf1 Ta1 C2
1.0
   5.3394988300000001   -1.6035051300000001   -0.0007524900000000
   5.3394988300000001    1.6035051300000001   -0.0007524900000000
   4.8583344600000000   -0.0000000000000000    2.7346032500000002
Hf Ta C
1 1 2
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 Hf
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Ta
   0.2469936800000000    0.2469936800000000    0.2469936800000000 C
   0.7530063200000000    0.7530063200000000    0.7530063200000000 C

Returned Output Files

No output files have been received yet.

Job 26309b12-2cb8-4a7e-9823-cff7a727ab0f

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files