Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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:
-9.6125497200000005 1.3200000000000001E-006 6.5863615099999997
4.8062729800000001 -8.3244355199999998 6.5863615099999997
4.8062767400000004 8.3244341999999989 6.5863615099999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.653 11.652 11.652 91.188 91.190 91.190
In UNIT-cell, number of atoms: 3 6 total: 9
Inverse Matrix is:
-6.9353780847507124E-002 3.4676882175717003E-002 3.4676898671790128E-002
1.5662938107852152E-008 -6.0064145326561971E-002 6.0064129663623872E-002
5.0609632165989842E-002 5.0609632165989835E-002 5.0609632165989835E-002
In SUPER-cell, number of atoms: 36 72 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps
['Nb', 'Si']
elements: ['Nb', 'Si']
counts: [36, 72]
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 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -2805.242925
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 19473.562600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -25666.852800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -3734.941721
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 28003.422800
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -14771.774990
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 6639.786430
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -4087.156564
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 31362.413400
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -12002.008398
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 10140.159270
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = -934.288917
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
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 = 6639.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6604.0196373128611
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 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 31635.591300
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 5962.764093
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -21866.205900
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -12790.923141
New scale = 1.0300000000000005
==============================
Iteration 5
Current scale = 1.0300000000000005
Pressure = 9752.235240
Step reduced to 0.0025
New scale = 1.0325000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
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 = 9742.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9745.5046181868074
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 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 39217.256300
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 1812.980645
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14315.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14234.283111012726
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 16405.810880
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -7449.415330
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = 2406.114990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14419.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14394.693293229413
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 1293.746940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -720.816976
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -2159.353636
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 4712.536105
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 16034.836170
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -6508.026180
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -4046.065800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -2734.392920
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2874.25 K
Uncertainty = 307.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.9886925850797 309.48810481911181
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 13601.407960
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -22865.120300
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 1090.708216
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2873.46 K
Uncertainty = 185.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.5558546196971 184.35973659565323
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 1948.688700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -1463.776220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 5249.491277
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -30596.846700
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -13334.002050
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = 6079.189980
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 5
Current scale = 1.0275000000000005
Pressure = -9770.862400
Step reduced to 0.00125
New scale = 1.0262500000000006
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2878.99 K
Uncertainty = 114.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.2530488566013 115.60573809988779
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2879.2530488566013 115.60573809988779
possibilities:
current fit
0 2879.2530488566013 115.60573809988779
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
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------------
1000/1 -7.397815 0.126622 984.149680 15.221756 -1625.481499 0.00000027 up 7.030e-10 P1 (1)
1500/1 -7.328563 0.195174 1516.952300 15.442662 -652.066344 -0.00000036 down 1.040e-08 P1 (1)
2000/1 -7.250491 0.255936 1989.218320 15.601431 9624.757990 -0.00000273 down 5.720e-08 P1 (1)
2400/1 -7.179379 0.310434 2412.795420 15.875506 7465.122925 -0.00000323 down 2.830e-08 P1 (1)
2400/2 -7.172269 0.304132 2363.813460 15.868184 10303.297760 -0.00000236 down 3.290e-08
2400/3 -7.175400 0.307001 2386.111780 15.883755 7626.805525 -0.00000142 down 8.590e-08 P1 (1)
2400/4 -7.176322 0.309190 2403.123360 15.876785 9330.153350 -0.00000165 down 3.140e-08 P1 (1)
2800/1 -7.055088 0.365253 2838.865970 16.379815 2453.110453 -0.00000135 down 1.390e-07 P1 (1)
2800/2 -6.884765 0.356254 2768.916375 17.004507 5328.764875 0.00001715 up 7.000e-06 P1 (1)
2800/3 -7.086278 0.364733 2834.822995 16.245808 4621.971432 -0.00000465 down 8.240e-08 P1 (1)
2800/4 -7.064685 0.354760 2757.309115 16.242034 11760.049540 0.00000030 up 4.930e-08 P1 (1)
3200/1 -6.536003 0.410170 3187.969375 19.177201 -3324.396766 0.00002007 up 1.270e-04 P1 (1)
3200/2 -6.533334 0.407952 3170.735265 19.139630 -3509.307751 0.00002194 up 1.240e-04 P1 (1)
3200/3 -6.559598 0.409208 3180.498015 18.760676 5757.572290 0.00002433 up 1.210e-04 P1 (1)
3200/4 -6.561726 0.401690 3122.066415 18.709921 7454.442051 0.00002500 up 6.470e-05 P1 (1)
3600/1 -6.450979 0.455119 3537.327460 19.606186 1496.465753 0.00002507 up 1.670e-04 P1 (1)
500/1 -7.469311 0.063791 495.807647 14.969378 1270.466305 0.00000017 up 7.540e-09 P6_222 (180)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.39 K
Uncertainty = 115.18 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8ceffb75-bcb2-4b32-a322-f577633cd2c5/Nb3Si6/Dir_lammps/cost_table.out
Collected 57 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 57
Total wall time = 18:11:07
Total seconds = 65467
Total GPU hours = 18.19
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2879.392762251862
STD_LMP = 115.17505688051781
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.12413122
PBE_energy_eV_per_atom = -7.18806803
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.59412824
PBE_energy_eV_per_atom = -6.69813536
DH_LMP_raw_PBE = 0.53000298 eV/atom
DH_LMP_PBE = 0.38748175 eV/atom
DH_PBE = 0.34741143 eV/atom
Cp_solid_PBE = 1.73202885e-04 eV/atom/K
Cp_liquid_PBE = 5.29977431e-04 eV/atom/K
Cp_avg_PBE = 2.59804327e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.48993266 eV/atom
MT_PBE = 2581.62861371 K
Nb3 Si6 1.0 4.8062748600000003 -0.0000006600000000 0.0000000000000000 -2.4031364900000001 4.1622177599999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.5863615099999997 Nb Si 3 6 direct 0.0000000000000000 0.5000000000000000 0.1667328400000000 Nb 0.5000000000000000 0.5000000000000000 0.8332672000000000 Nb 0.5000000000000000 0.0000000000000000 0.4999999600000000 Nb 0.8418430600000000 0.6836860200000000 0.5000000000000000 Si 0.1581384200000000 0.8418376200000000 0.8333424300000000 Si 0.6836992600000000 0.8418377100000000 0.1666575700000000 Si 0.1581569400000000 0.3163139800000000 0.5000000000000000 Si 0.8418615800000000 0.1581623800000000 0.8333424300000000 Si 0.3163007400000000 0.1581622900000000 0.1666575700000000 Si
No output files have been received yet.