SLUSCHI Job fd0d75f7-1af9-45a3-a29c-24b56b575ac0

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.109175 ± 0.0115 eV/atom 10.5338 ± 1.11 kJ/mol of atoms	0.000109267 ± 1.21e-05 eV/(atom K) 10.5427 ± 1.17 J/(mol of atoms K)
PBE	0.11216 ± 0.0114 eV/atom 10.8218 ± 1.1 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.5427 ± 1.17 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.109175 ± 0.0115 eV/atom 10.5338 ± 1.11 kJ/mol of atoms	0.000109267 ± 1.21e-05 eV/(atom K) 10.5427 ± 1.17 J/(mol of atoms K)
R2SCAN	0.130371 ± 0.0139 eV/atom 12.5789 ± 1.34 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.5427 ± 1.17 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)	33.5554 J/(mol of atoms K) 0.000347777 eV/(atom K)	13.5212 J/(mol of atoms K) 0.000140138 eV/(atom K)
uMLIP (R2SCAN sample set)	33.5554 J/(mol of atoms K) 0.000347777 eV/(atom K)	13.5212 J/(mol of atoms K) 0.000140138 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]
29.527 ± 0.538	32.8229 ± 0.336	3.29588 ± 0.502

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:
  -4.5626879999999996        6.4526120000000002       -7.9028039999999997     
  -9.1253720000000005       -6.4526120000000002       -3.9999999970063982E-006
  -4.5626879999999996        6.4526120000000002        7.9028039999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.176    11.176    11.176    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -3.6528167390066146E-002  -7.3056371757575594E-002  -3.6528204367509441E-002
   5.1658672331042675E-002  -5.1658681901504230E-002   5.1658646184028587E-002
  -6.3268682862437184E-002   0.0000000000000000        6.3268682862437184E-002
In SUPER-cell, number of atoms:   32   32 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/fd0d75f7-1af9-45a3-a29c-24b56b575ac0/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [32, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 24847.3749
Pressure trial 2: scale=1.01
Pressure = 17590.1394
Pressure trial 3: scale=1.02
Pressure = 11195.93977
Pressure trial 4: scale=1.03
Pressure = 5657.39433
Pressure trial 5: scale=1.04
Pressure = 713.303605
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=1.04
Pressure = 20200.40072
Pressure trial 2: scale=1.05
Pressure = 16700.25075
Pressure trial 3: scale=1.06
Pressure = 13393.69466
Pressure trial 4: scale=1.07
Pressure = 11117.14375
Pressure trial 5: scale=1.08
Pressure = 7823.68766
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=1.08
Pressure = 15223.476987
Pressure trial 2: scale=1.09
Pressure = 13493.15742
Pressure trial 3: scale=1.1
Pressure = 10332.09563
Pressure trial 4: scale=1.11
Pressure = 7935.77906
Pressure trial 5: scale=1.12
Pressure = 7255.67312
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'solid': 2, '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: 1017.1957800000000 5203.8853746755813
500 1 0 1
1000 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/1, step_param=1000
Pressure trial 1: scale=1.08
Pressure = 11284.34565
Pressure trial 2: scale=1.09
Pressure = 9223.98075
Pressure trial 3: scale=1.1
Pressure = 6253.86306
Pressure trial 4: scale=1.11
Pressure = 4235.472955
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1250 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': 2, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1017.1957800000000 5203.5755124983707
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1125/1, step_param=1000
Pressure trial 1: scale=1.08
Pressure = 8378.85426
Pressure trial 2: scale=1.09
Pressure = 6735.0495
Pressure trial 3: scale=1.1
Pressure = 5863.20519
Pressure trial 4: scale=1.11
Pressure = 2691.04078
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1125 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': 2, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1017.1957800000000 5226.4205103943686
500 1 0 1
1000 1 0 1
1125 0 1 1
1250 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/2, step_param=1100
Pressure trial 1: scale=1.08
Pressure = 7489.14485
Pressure trial 2: scale=1.09
Pressure = 5226.524824
Pressure trial 3: scale=1.1
Pressure = 965.580927
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/3, step_param=1200
Pressure trial 1: scale=1.1
Pressure = 3111.09001
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/4, step_param=1300
Pressure trial 1: scale=1.1
Pressure = 2625.160284
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1125, 1125, 4
Adaptive temp step = 100
1125 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1125/2, step_param=1100
Pressure trial 1: scale=1.11
Pressure = 2345.06719
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1125 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1125/3, step_param=1200
Pressure trial 1: scale=1.11
Pressure = 358.46077
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1125 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1125/4, step_param=1300
Pressure trial 1: scale=1.11
Pressure = 3674.84558
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1125 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 3, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1001.1799800000000 2183.0582839270619
500 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/1, step_param=1000
Pressure trial 1: scale=1.04
Pressure = 11673.24095
Pressure trial 2: scale=1.05
Pressure = 7304.334073
Pressure trial 3: scale=1.06
Pressure = 3352.77365
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
750, 750, 1
Adaptive temp step = 100
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 922.66197509011965 170.74730380328728
500 1 0 1
750 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/1, step_param=1000
Pressure trial 1: scale=1.06
Pressure = 10293.94469
Pressure trial 2: scale=1.07
Pressure = 6834.27561
Pressure trial 3: scale=1.08
Pressure = 5030.00275
Pressure trial 4: scale=1.09
Pressure = 2337.558718
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
875, 875, 1
Adaptive temp step = 100
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 975.66681810492025 77.559108009783785
500 1 0 1
750 1 0 1
875 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
875, 875, 4
Adaptive temp step = 100
875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/2, step_param=1100
Pressure trial 1: scale=1.09
Pressure = 1150.267994
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.09
Pressure = 593.571442
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.09
Pressure = 860.403079
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
875, 875, 4
Adaptive temp step = 100
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 999.15466152156171 34.373602193377984
500 1 0 1
750 1 0 1
875 4 0 4
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
 current fit
           1   999.15466152156171        34.373602193377984     
 possibilities:
 current fit
           0   999.15466152156171        34.373602193377984     
 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  -3.196649         0.128273          1000.179070  29.275911            -3191.061673  0.00000030    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1000/2  -3.117732         0.126272          984.571126   33.052844            1695.086309   0.00000237    up          4.66779515e-05      P1 (1)  liquid  liquid      liquid       3.86737603e-05   4.38247757e-05    Both original halves agree  11200         RESOLVED   
1000/3  -3.124372         0.126855          989.124026   31.762691            4374.549450   0.00000711    up          3.75835281e-05      P1 (1)  liquid  liquid      liquid       4.26955625e-05   3.24714938e-05    Both original halves agree  11300         RESOLVED   
1000/4  -3.163736         0.128118          998.967045   30.145802            2014.833133   0.00000110    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
1125/1  -3.098246         0.145094          1131.334496  33.954390            3158.827031   0.00000152    up          3.71671982e-05      P1 (1)  liquid  liquid      liquid       4.64614493e-05   2.78729471e-05    Both original halves agree  11100         RESOLVED   
1125/2  -3.100081         0.144391          1125.851505  33.782731            2200.128353   0.00000214    up          1.03006417e-04      P1 (1)  liquid  liquid      liquid       7.83536908e-05   1.26412469e-04    Both original halves agree  11200         RESOLVED   
1125/3  -3.096928         0.141692          1104.805580  33.792310            2164.888824   0.00000348    up          6.00270207e-05      P1 (1)  liquid  liquid      liquid       3.20467809e-05   8.80072605e-05    Both original halves agree  11300         RESOLVED   
1125/4  -3.100902         0.143533          1119.163235  33.768047            2953.862913   0.00000320    up          7.86911846e-05      P1 (1)  liquid  liquid      liquid       6.12390281e-05   6.49658448e-05    Both original halves agree  11400         RESOLVED   
1250/1  -3.072969         0.157135          1225.219430  34.517055            3212.792475   0.00000519    up          1.19114876e-04      P1 (1)  liquid  liquid      liquid       8.00357966e-05   1.58193955e-04    Both original halves agree  11100         RESOLVED   
1500/1  -3.047132         0.190429          1484.819785  35.476986            5026.794920   0.00000072    up          1.24358580e-04      P1 (1)  liquid  liquid      liquid       5.92421057e-05   1.72900669e-04    Both original halves agree  11100         RESOLVED   
500/1   -3.316821         0.063906          498.290752   24.632228            1827.800004   -0.00000070   down        4.16206262e-08      P1 (1)  solid   solid       solid        0.00000000e+00   7.73887866e-08    Both original halves agree  11100         RESOLVED   
750/1   -3.274378         0.096554          752.859241   26.102760            723.516450    -0.00000270   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
875/1   -3.207603         0.113793          887.272384   29.539437            -5451.172825  -0.00000522   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
875/2   -3.231395         0.113801          887.332587   28.044263            -3109.481461  -0.00000482   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
875/3   -3.236074         0.113035          881.365839   27.820568            -3193.587580  -0.00000473   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
875/4   -3.238180         0.111691          870.879390   27.516648            -2325.794326  -0.00000508   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/fd0d75f7-1af9-45a3-a29c-24b56b575ac0/NaCl/Dir_lammps/cost_table.out
Collected 57 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 57
Total wall time                 = 1:59:38
Total seconds                  = 7178
Total GPU hours                = 1.99
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 999.1546615215617
STD_LMP = 34.373602193377984
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.21628065
  PBE_energy_eV_per_atom = -3.21581680
  N_solid_PBE = 6
  SEM_lammps_solid_PBE = 1.08411182e-02 eV/atom
  SEM_PBE_solid = 1.06559876e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.10710557
  PBE_energy_eV_per_atom = -3.10365719
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 3.73538146e-03 eV/atom
  SEM_PBE_liquid = 4.16757689e-03 eV/atom
DH_LMP_raw_PBE = 0.10917508 eV/atom
DH_LMP_PBE = 0.10917508 eV/atom
DH_PBE = 0.11215961 eV/atom
STD_DH_LMP_PBE = 1.14666002e-02 eV/atom
STD_DH_PBE = 1.14419740e-02 eV/atom
COV_DH_PBE_LMP = 1.30940380e-04 (eV/atom)^2
Cp_solid_PBE = 3.47776719e-04 eV/atom/K
Cp_liquid_PBE = 1.40137656e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.11215961 eV/atom
MT_PBE = 1026.46864787 K
STD_PBE = 36.07454659 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 999.1546615215617
STD_LMP = 34.373602193377984
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.21628065
  R2SCAN_energy_eV_per_atom = -6.67429467
  N_solid_R2SCAN = 6
  SEM_lammps_solid_R2SCAN = 1.08411182e-02 eV/atom
  SEM_R2SCAN_solid = 1.28683149e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.10710557
  R2SCAN_energy_eV_per_atom = -6.54392334
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 3.73538146e-03 eV/atom
  SEM_R2SCAN_liquid = 5.19006827e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.10917508 eV/atom
DH_LMP_R2SCAN = 0.10917508 eV/atom
DH_R2SCAN = 0.13037133 eV/atom
STD_DH_LMP_R2SCAN = 1.14666002e-02 eV/atom
STD_DH_R2SCAN = 1.38755301e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.58464343e-04 (eV/atom)^2
Cp_solid_R2SCAN = 3.47776719e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.40137656e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 166.67 K
DH_raw_R2SCAN = 0.13037133 eV/atom
MT_R2SCAN = 1193.13969431 K
STD_R2SCAN = 42.61284306 K
=== DFT corrections end ===

Submitted POSCAR

Na1 Cl1
1.0
   3.4220150000000000    0.0000000000000000    1.9757019999999992
   1.1406710000000000    3.2263060000000001    1.9757019999999992
   0.0000000000000000    0.0000000000000000    3.9514019999999999
Na Cl
1 1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Na
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Cl

Returned Output Files

No output files have been received yet.

Job fd0d75f7-1af9-45a3-a29c-24b56b575ac0

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files