SLUSCHI Job 9ee68ddb-adfe-4e0d-9f3a-726e359b5f70

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.0957505 ± 0.0158 eV/atom 9.23852 ± 1.52 kJ/mol of atoms	6.87708e-05 ± 1.16e-05 eV/(atom K) 6.63537 ± 1.12 J/(mol of atoms K)
PBE	0.0933954 ± 0.0152 eV/atom 9.01128 ± 1.47 kJ/mol of atoms	Inherited from matched uMLIP estimate 6.63537 ± 1.12 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.0957505 ± 0.0158 eV/atom 9.23852 ± 1.52 kJ/mol of atoms	6.87708e-05 ± 1.16e-05 eV/(atom K) 6.63537 ± 1.12 J/(mol of atoms K)
R2SCAN	0.106041 ± 0.0173 eV/atom 10.2314 ± 1.67 kJ/mol of atoms	Inherited from matched uMLIP estimate 6.63537 ± 1.12 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)	39.7818 J/(mol of atoms K) 0.00041231 eV/(atom K)	20.9891 J/(mol of atoms K) 0.000217536 eV/(atom K)
uMLIP (R2SCAN sample set)	39.7818 J/(mol of atoms K) 0.00041231 eV/(atom K)	20.9891 J/(mol of atoms K) 0.000217536 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]
11.9518 ± 0.201	12.8718 ± 0.249	0.919982 ± 0.307

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:
   3.7330455100000002        9.2451754899999994        1.2161592399999996     
   8.1198481300000012       -4.5901409600000003        3.7264719100000003     
   4.9372037300000002       -2.1637910000000000E-002  -8.7470831100000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.044    10.044    10.044    85.684    85.684    94.316
In UNIT-cell, number of atoms:    8    1    6 total:    15
Inverse Matrix is:
   4.0060081058245406E-002   8.0498595894749808E-002   3.9864168402803775E-002
   8.9043477608579613E-002  -3.8493471956908679E-002  -4.0189161882086839E-003
   2.2391243390196859E-002   4.5531851153648467E-002  -9.1812951588789812E-002
In SUPER-cell, number of atoms:   56    7   42 total:  105
POSCAR_STRCT atoms = 105
Accepted radius = 11 with 105 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/9ee68ddb-adfe-4e0d-9f3a-726e359b5f70/Li8CeO6/Dir_lammps
['Li', 'Ce', 'O']
elements: ['Li', 'Ce', 'O']
counts: [56, 7, 42]
solid atom IDs: 1:105
liquid atom IDs: 106:210
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 = 44494.6632
Pressure trial 2: scale=1.01
Pressure = 22348.4759
Pressure trial 3: scale=1.02
Pressure = 491.2485
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=1.02
Pressure = 28160.4714
Pressure trial 2: scale=1.03
Pressure = 6189.63887
Pressure trial 3: scale=1.04
Pressure = -8567.815842
Pressure trial 4: scale=1.0350000000000001
Pressure = -2881.708745
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=1.0350000000000001
Pressure = 39229.6952
Pressure trial 2: scale=1.0450000000000002
Pressure = 24769.8622
Pressure trial 3: scale=1.0550000000000002
Pressure = 14923.3713
Pressure trial 4: scale=1.0650000000000002
Pressure = -558.519188
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 5205.4073695798943
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=1.0350000000000001
Pressure = 13775.89301
Pressure trial 2: scale=1.0450000000000002
Pressure = 6620.84026
Pressure trial 3: scale=1.0550000000000002
Pressure = -4838.214872
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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': 3, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1275.4312499999999 4930.2019661115382
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/1, step_param=1000
Pressure trial 1: scale=1.0650000000000002
Pressure = -2993.0691
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
= 0
MT_LMP = 1275.4312499999999
STD_LMP = 4930.201966111538
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 1275.4312499999999
STD_LMP = 4930.201966111538
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_solid_R2SCAN = 0
  SEM_lammps_solid_R2SCAN = N/A
  SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_liquid_R2SCAN = 0
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
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: 1390.0826049999998 4729.5500342416335
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/2, step_param=1100
Pressure trial 1: scale=1.0650000000000002
Pressure = -1337.948586
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 1375/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 4, 'unresolved': 1, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1389.7426900000005 4707.8747548860792
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1.5 0.5 2
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/2, step_param=1100
Pressure trial 1: scale=1.0550000000000002
Pressure = -2135.002329
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/3, step_param=1200
Pressure trial 1: scale=1.0550000000000002
Pressure = -3438.867137
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/4, step_param=1300
Pressure trial 1: scale=1.0550000000000002
Pressure = -1248.204313
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/4, step_param=1300
Pressure trial 1: scale=1.0650000000000002
Pressure = 3922.313135
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts
1375, 1375, 4
Adaptive temp step = 100
1375 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts
1500, 1500, 4
Adaptive temp step = 100
1500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/2, step_param=1100
Pressure trial 1: scale=1.0650000000000002
Pressure = 5998.63825
Pressure trial 2: scale=1.0750000000000002
Pressure = 501.624416
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/3, step_param=1200
Pressure trial 1: scale=1.0750000000000002
Pressure = -7970.275714
Pressure trial 2: scale=1.0700000000000003
Pressure = 5499.95947
Pressure trial 3: scale=1.0725000000000002
Pressure = 5861.51048
Pressure trial 4: scale=1.0750000000000002
Pressure = -810.713259
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/4, step_param=1300
Pressure trial 1: scale=1.0750000000000002
Pressure = -2983.56844
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 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': 8, 'unresolved': 1, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1392.3131883002570 50.074050146086769
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2.5 1.5 4
1500 0 4 4
 current fit
           1   1392.3131883002570        50.074050146086769     
 possibilities:
 current fit
           0   1392.3131883002570        50.074050146086769     
 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  -5.408689         0.129139          1003.841323  10.811158            2468.194249   -0.00000075   down        0.00000000e+00      P1 (1)  solid       solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree      11100         RESOLVED       
1250/1  -5.324725         0.161392          1254.557715  11.473080            -2682.151935  -0.00000084   down        0.00000000e+00      P1 (1)  solid       solid       solid        0.00000000e+00   2.14657912e-08    Both original halves agree      11100         RESOLVED       
1250/2  -5.314004         0.159478          1239.676065  11.533672            -6976.602905  -0.00000228   down        0.00000000e+00      P1 (1)  solid       solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree      11200         RESOLVED       
1250/3  -5.314630         0.161695          1256.911900  11.568929            -981.558358   -0.00000124   down        9.44156026e-07      P1 (1)  solid       solid       solid        1.05681975e-07   1.78263008e-06    Both original halves agree      11300         RESOLVED       
1250/4  -5.301937         0.162719          1264.874010  11.758388            -3666.109258  0.00000008    up          0.00000000e+00      P1 (1)  solid       solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree      11400         RESOLVED       
1375/1  -5.228683         0.177806          1382.146340  12.650364            -604.362045   0.00000050    up          1.82243503e-06      P1 (1)  solid       solid       solid        1.06716637e-06   2.57770369e-06    Both original halves agree      41100         RESOLVED       
1375/2  -5.223737         0.176396          1371.188205  12.788310            1381.549458   0.00000028    up          5.69780335e-06      P1 (1)  unresolved  solid       liquid       0.00000000e+00   1.22565041e-05    Left and right phases disagree  81200         CONTINUE +10000
1375/3  -5.216676         0.175014          1360.443995  12.857083            419.683664    0.00000164    up          1.94830815e-05      P1 (1)  liquid      liquid      liquid       1.70406247e-05   2.19255383e-05    Both original halves agree      31300         RESOLVED       
1375/4  -5.287332         0.178518          1387.683800  11.698855            -2991.033120  -0.00000135   down        1.04709038e-07      P1 (1)  solid       solid       solid        0.00000000e+00   2.61210199e-07    Both original halves agree      11400         RESOLVED       
1500/1  -5.190642         0.192587          1497.046245  13.110615            -2606.071979  0.00000304    up          1.82004082e-05      P1 (1)  liquid      liquid      liquid       1.88223208e-05   1.75784956e-05    Both original halves agree      21100         RESOLVED       
1500/2  -5.200201         0.194278          1510.190745  13.051383            2941.710361   0.00000196    up          3.00197575e-05      P1 (1)  liquid      liquid      liquid       3.19240619e-05   2.81154532e-05    Both original halves agree      31200         RESOLVED       
1500/3  -5.210635         0.192132          1493.506230  12.542352            4200.445723   0.00000053    up          2.33423076e-05      P1 (1)  liquid      liquid      liquid       2.57334575e-05   2.09511578e-05    Both original halves agree      11300         RESOLVED       
1500/4  -5.195338         0.192577          1496.972020  13.148793            -1789.806234  0.00000164    up          2.04368301e-05      P1 (1)  liquid      liquid      liquid       2.56400373e-05   1.52336229e-05    Both original halves agree      31400         RESOLVED       
500/1   -5.485771         0.064531          501.618569   10.405111            864.234208    -0.00000003   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': 8, 'unresolved': 1, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/9ee68ddb-adfe-4e0d-9f3a-726e359b5f70/Li8CeO6/Dir_lammps/cost_table.out
Collected 42 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 42
Total wall time                 = 17:11:55
Total seconds                  = 61915
Total GPU hours                = 17.20
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 1392.313188300257
STD_LMP = 50.07405014608677
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.30055770
  PBE_energy_eV_per_atom = -5.32153988
  N_solid_PBE = 6
  SEM_lammps_solid_PBE = 1.45984994e-02 eV/atom
  SEM_PBE_solid = 1.41712275e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.20480722
  PBE_energy_eV_per_atom = -5.22814450
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 6.03195247e-03 eV/atom
  SEM_PBE_liquid = 5.47838034e-03 eV/atom
DH_LMP_raw_PBE = 0.09575048 eV/atom
DH_LMP_PBE = 0.09575048 eV/atom
DH_PBE = 0.09339538 eV/atom
STD_DH_LMP_PBE = 1.57955891e-02 eV/atom
STD_DH_PBE = 1.51932992e-02 eV/atom
COV_DH_PBE_LMP = 2.39382018e-04 (eV/atom)^2
Cp_solid_PBE = 4.12309524e-04 eV/atom/K
Cp_liquid_PBE = 2.17536190e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.09339538 eV/atom
MT_PBE = 1358.06759401 K
STD_PBE = 51.42796862 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1392.313188300257
STD_LMP = 50.07405014608677
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.30055770
  R2SCAN_energy_eV_per_atom = -7.78816797
  N_solid_R2SCAN = 6
  SEM_lammps_solid_R2SCAN = 1.45984994e-02 eV/atom
  SEM_R2SCAN_solid = 1.62409788e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.20480722
  R2SCAN_energy_eV_per_atom = -7.68212727
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 6.03195247e-03 eV/atom
  SEM_R2SCAN_liquid = 6.09854649e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.09575048 eV/atom
DH_LMP_R2SCAN = 0.09575048 eV/atom
DH_R2SCAN = 0.10604070 eV/atom
STD_DH_LMP_R2SCAN = 1.57955891e-02 eV/atom
STD_DH_R2SCAN = 1.73482466e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.72855628e-04 (eV/atom)^2
Cp_solid_R2SCAN = 4.12309524e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.17536190e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 166.67 K
DH_raw_R2SCAN = 0.10604070 eV/atom
MT_R2SCAN = 1541.94391676 K
STD_R2SCAN = 60.23092382 K
=== DFT corrections end ===

Submitted POSCAR

Li8 Ce1 O6
1.0
   5.0011828300000003    0.0216321500000000    3.7264698900000002
   1.8825175300000001    4.6334052600000000    3.7264678700000000
   0.0319895500000000    0.0216350300000000    6.2367765000000004
Li Ce O
8 1 6
direct
   0.3548718700000000    0.3548718700000000    0.3548718700000000 Li
   0.5038072500000000    0.8963282200000000    0.2273355300000000 Li
   0.2273345300000000    0.5038072500000000    0.8963282200000000 Li
   0.8963292200000000    0.2273345300000000    0.5038072500000000 Li
   0.4961927500000000    0.1036717800000000    0.7726654700000000 Li
   0.7726644700000000    0.4961927500000000    0.1036717800000000 Li
   0.6451281300000000    0.6451281300000000    0.6451291300000001 Li
   0.1036717800000000    0.7726644700000000    0.4961927500000000 Li
   0.0000010000000000   -0.0000000000000000    0.9999990000000000 Ce
   0.2419313100000000    0.8989162800000000    0.6016625000000000 O
   0.1010837200000000    0.3983375000000000    0.7580686900000000 O
   0.7580686900000000    0.1010837200000000    0.3983375000000000 O
   0.6016625000000000    0.2419313100000000    0.8989162800000000 O
   0.8989172800000000    0.6016625000000000    0.2419313100000000 O
   0.3983375000000000    0.7580686900000000    0.1010837200000000 O

Returned Output Files

No output files have been received yet.

Job 9ee68ddb-adfe-4e0d-9f3a-726e359b5f70

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files