SLUSCHI Job 323e507b-dfdb-492e-8f1f-f9835340d375

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.198768 ± 0.023 eV/atom 19.1782 ± 2.22 kJ/mol of atoms	5.12275e-05 ± 6.1e-06 eV/(atom K) 4.9427 ± 0.589 J/(mol of atoms K)
PBE	0.192162 ± 0.0223 eV/atom 18.5408 ± 2.15 kJ/mol of atoms	Inherited from matched uMLIP estimate 4.9427 ± 0.589 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.198768 ± 0.023 eV/atom 19.1782 ± 2.22 kJ/mol of atoms	5.12275e-05 ± 6.1e-06 eV/(atom K) 4.9427 ± 0.589 J/(mol of atoms K)
R2SCAN	0.21116 ± 0.0241 eV/atom 20.3739 ± 2.32 kJ/mol of atoms	Inherited from matched uMLIP estimate 4.9427 ± 0.589 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]
16.3882 ± 0.207	16.7894 ± 0.086	0.401234 ± 0.218

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        13.867852839999999     
   4.9926472100000003        9.9852944200000007        0.0000000000000000     
  -9.9852944200000007        4.9926472100000003        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.868    11.164    11.164    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    8 total:    12
Inverse Matrix is:
   0.0000000000000000        4.0058908949026265E-002  -8.0117817898052529E-002
  -0.0000000000000000        8.0117817898052529E-002   4.0058908949026265E-002
   7.2109216295952572E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   40   80 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/323e507b-dfdb-492e-8f1f-f9835340d375/Si4O8/Dir_lammps
['Si', 'O']
elements: ['Si', 'O']
counts: [40, 80]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = 14879.081127
Pressure trial 2: scale=1.01
Pressure = 6394.80979
Pressure trial 3: scale=1.02
Pressure = 1345.78667
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 = 6693.72933
Pressure trial 2: scale=1.03
Pressure = -4313.960394
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=1.03
Pressure = -15608.90014
Pressure trial 2: scale=1.0250000000000001
Pressure = -13634.274003
Pressure trial 3: scale=1.0200000000000002
Pressure = -1906.96623
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=1.0200000000000002
Pressure = -887.20729
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 6633.1818724487075
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=1.0200000000000002
Pressure = 11319.47363
Pressure trial 2: scale=1.0300000000000002
Pressure = 540.222861
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 9746.2717540691174
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=1.0300000000000002
Pressure = 16767.14663
Pressure trial 2: scale=1.0400000000000003
Pressure = 324.014014
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 12785.392449386934
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=1.0400000000000003
Pressure = 7442.995235
Pressure trial 2: scale=1.0500000000000003
Pressure = -461.56526
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 17734.110813048010
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=1.0500000000000003
Pressure = 4581.25188
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 17751.488197911520
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=1.0400000000000003
Pressure = 3567.87989
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=1.0400000000000003
Pressure = 6932.62444
Pressure trial 2: scale=1.0500000000000003
Pressure = -7646.005393
Pressure trial 3: scale=1.0450000000000004
Pressure = -4916.51738
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=1.0450000000000004
Pressure = 2074.39507
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=1.0500000000000003
Pressure = 213.797568
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=1.0500000000000003
Pressure = -1622.30229
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=1.0500000000000003
Pressure = 1147.06254
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: 4000/4 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 4, 'unresolved': 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: 3922.8875682246921 253.66407433127480
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 0.5 3.5 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/2, step_param=1100
Pressure trial 1: scale=1.0500000000000003
Pressure = 1421.98564
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/3, step_param=1200
Pressure trial 1: scale=1.0500000000000003
Pressure = 4559.751712
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/4, step_param=1300
Pressure trial 1: scale=1.0500000000000003
Pressure = -1036.73038
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4400, 4400, 4
Adaptive temp step = 100
4400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 7, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3880.1151992571199 107.60770439731758
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 0.5 3.5 4
4400 0 4 4
 current fit
           1   3880.1151992571199        107.60770439731758     
 possibilities:
 current fit
           0   3880.1151992571199        107.60770439731758     
 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  -7.779278         0.129523          1006.224382  16.045217            -1460.629722  -0.00000024   down        0.00000000e+00      P1 (1)  solid       solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree                        11100         RESOLVED       
1500/1  -7.643805         0.193089          1500.053235  15.493806            -760.985977   0.00000014    up          2.03505752e-08      P1 (1)  solid       solid       solid        0.00000000e+00   1.74586996e-07    Both original halves agree                        11100         RESOLVED       
2000/1  -7.575669         0.259853          2018.720060  15.247721            4429.281550   -0.00000113   down        1.49570023e-07      P1 (1)  solid       solid       solid        1.66076409e-07   1.07911636e-07    Both original halves agree                        11100         RESOLVED       
2800/1  -7.450486         0.354716          2755.684875  16.223383            -2373.966810  -0.00000355   down        7.32266825e-07      P1 (1)  solid       solid       solid        0.00000000e+00   1.72698072e-06    Both original halves agree                        11100         RESOLVED       
3600/1  -7.302582         0.462659          3594.259770  16.709390            4830.599496   -0.00000235   down        1.73418119e-07      P1 (1)  solid       solid       solid        5.37320117e-07   0.00000000e+00    Both original halves agree                        21100         RESOLVED       
3600/2  -7.318667         0.475552          3694.425020  16.232274            -3548.896232  -0.00001415   down        9.85736528e-07      P1 (1)  solid       solid       solid        1.18727753e-06   7.84195529e-07    Both original halves agree                        11200         RESOLVED       
3600/3  -7.264173         0.447391          3475.649965  16.365902            669.953276    -0.00000583   down        7.60537846e-07      P1 (1)  solid       solid       solid        8.46086604e-07   6.74989088e-07    Both original halves agree                        21300         RESOLVED       
3600/4  -7.275061         0.456497          3546.390950  16.391610            -572.484231   0.00000010    up          1.06182541e-06      P1 (1)  solid       solid       solid        5.46873305e-07   1.57677752e-06    Both original halves agree                        51400         RESOLVED       
4000/1  -7.132273         0.509436          3957.660825  16.733344            4830.317595   -0.00000671   down        2.36101632e-05      P1 (1)  liquid      liquid      liquid       1.12915384e-05   3.59287881e-05    Both original halves agree                        11100         RESOLVED       
4000/2  -7.065584         0.508675          3951.745235  16.888678            2182.242940   0.00000679    up          4.55503624e-05      P1 (1)  liquid      liquid      liquid       2.07229867e-05   7.03777380e-05    Both original halves agree                        11200         RESOLVED       
4000/3  -7.057845         0.517241          4018.289675  16.936619            5153.789691   0.00000135    up          3.63907792e-05      P1 (1)  liquid      liquid      liquid       2.72721929e-05   4.55093655e-05    Both original halves agree                        41300         RESOLVED       
4000/4  -7.109178         0.516971          4016.195560  17.087651            4326.217167   0.00000071    up          1.68671041e-05      P1 (1)  unresolved  unresolved  unresolved   1.36293809e-05   2.01048273e-05    Motion lies between the solid and liquid cutoffs  81400         CONTINUE +10000
4400/1  -6.901657         0.562814          4372.338700  17.063643            1060.954215   0.00000559    up          7.91918585e-05      P1 (1)  liquid      liquid      liquid       9.28106982e-05   6.55730187e-05    Both original halves agree                        11100         RESOLVED       
4400/2  -6.902988         0.564576          4386.024560  17.075038            7248.902760   -0.00000127   down        8.41888608e-05      P1 (1)  liquid      liquid      liquid       1.42282542e-04   2.60951797e-05    Both original halves agree                        11200         RESOLVED       
4400/3  -6.917782         0.570788          4434.280520  17.139477            7547.693692   0.00000219    up          1.15037537e-04      P1 (1)  liquid      liquid      liquid       1.15545952e-04   1.14529121e-04    Both original halves agree                        11300         RESOLVED       
4400/4  -6.902129         0.560273          4352.592790  16.980216            8106.226425   0.00001893    up          5.99117705e-05      P1 (1)  liquid      liquid      liquid       5.93799042e-05   6.04436369e-05    Both original halves agree                        11400         RESOLVED       
500/1   -7.843504         0.065041          505.282500   16.056258            -1257.219835  0.00000025    up          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 17 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 7, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/323e507b-dfdb-492e-8f1f-f9835340d375/Si4O8/Dir_lammps/cost_table.out
Collected 44 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 44
Total wall time                 = 2:49:46
Total seconds                  = 10186
Total GPU hours                = 2.83
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3880.11519925712
STD_LMP = 107.60770439731758
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.28788521
  PBE_energy_eV_per_atom = -7.30435186
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.92566360e-02 eV/atom
  SEM_PBE_solid = 1.91663970e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.08911677
  PBE_energy_eV_per_atom = -7.11218962
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.26319745e-02 eV/atom
  SEM_PBE_liquid = 1.14179653e-02 eV/atom
DH_LMP_raw_PBE = 0.19876844 eV/atom
DH_LMP_PBE = 0.19876844 eV/atom
DH_PBE = 0.19216224 eV/atom
STD_DH_LMP_PBE = 2.30300849e-02 eV/atom
STD_DH_PBE = 2.23096550e-02 eV/atom
COV_DH_PBE_LMP = 5.12427649e-04 (eV/atom)^2
DH_raw_PBE = 0.19216224 eV/atom
MT_PBE = 3751.15699487 K
STD_PBE = 108.76324496 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3880.11519925712
STD_LMP = 107.60770439731758
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.28788521
  R2SCAN_energy_eV_per_atom = -9.26093631
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.92566360e-02 eV/atom
  SEM_R2SCAN_solid = 1.95901172e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.08911677
  R2SCAN_energy_eV_per_atom = -9.04977605
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.26319745e-02 eV/atom
  SEM_R2SCAN_liquid = 1.40224940e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.19876844 eV/atom
DH_LMP_R2SCAN = 0.19876844 eV/atom
DH_R2SCAN = 0.21116026 eV/atom
STD_DH_LMP_R2SCAN = 2.30300849e-02 eV/atom
STD_DH_R2SCAN = 2.40915552e-02 eV/atom
COV_DH_R2SCAN_LMP = 5.50504026e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.21116026 eV/atom
MT_R2SCAN = 4122.01323676 K
STD_R2SCAN = 128.93608250 K
=== DFT corrections end ===

Submitted POSCAR

Si4 O8
1.0
   4.9926472100000003    0.0000000000000000    0.0000000000000000
  -0.0000000000000000    4.9926472100000003   -0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.9339264199999997
Si O
4 8
direct
   0.6986584000000000    0.6986584000000000    0.5000000000000000 Si
   0.8013416000000000    0.1986584000000000    0.7500000000000000 Si
   0.1986584000000000    0.8013416000000000    0.2500000000000000 Si
   0.3013416000000000    0.3013416000000000   -0.0000000000000000 Si
   0.8935685900000000    0.7613864500000000    0.3201084900000000 O
   0.1064314100000000    0.2386135500000000    0.8201084900000000 O
   0.7613864500000000    0.8935685900000000    0.6798915100000000 O
   0.2613854500000000    0.6064314100000000    0.0701084900000000 O
   0.2386135500000000    0.1064314100000000    0.1798915100000000 O
   0.3935685900000000    0.7386135500000000    0.4298915100000000 O
   0.6064314100000000    0.2613854500000000    0.9298915100000000 O
   0.7386135500000000    0.3935685900000000    0.5701084900000000 O

Returned Output Files

No output files have been received yet.

Job 323e507b-dfdb-492e-8f1f-f9835340d375

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files