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:
0.0000000000000000 0.0000000000000000 -10.144488000000001
0.0000000000000000 9.1620240000000006 0.0000000000000000
11.643280000000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.144 9.162 11.643 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 2 2 8 total: 14
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.5886451240543907E-002
0.0000000000000000 0.10914618865875050 -0.0000000000000000
-9.8575699434017769E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 8 8 8 32 total: 56
POSCAR_STRCT atoms = 56
Accepted radius = 11 with 56 atoms
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/data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps
['Cs', 'Ti', 'Al', 'O']
elements: ['Cs', 'Ti', 'Al', 'O']
counts: [8, 8, 8, 32]
solid atom IDs: 1:56
liquid atom IDs: 57:112
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 = 2139.699068
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 = 10920.616910
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -3331.943430
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -1680.226607
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 22901.472500
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 4542.104292
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/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 = 6630.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6615.5795923918149
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 11361.291170
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 13579.298810
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 2359.082040
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10784.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10788.017739376317
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 12509.189380
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 9280.882610
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 8902.348560
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = -950.988370
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10872.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10874.228560429723
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 13487.867437
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -289.052638
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2102.876983
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 6077.888160
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -4518.451995
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -137.224212
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1415.306766
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -3542.415066
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 3 | 1 | 4
2400 | 1 | 3 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2179.62 K
Uncertainty = 10426.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2179.6195114000002 10427.736126023070
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 1 3 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1985.072678
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2110.262450
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 1
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 4086.951050
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 0 | 1 | 1
2400 | 1 | 3 | 4
2600 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2145.51 K
Uncertainty = 10709.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2145.5061763327999 10701.150799572513
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 0 1 1
2400 1 3 4
2600 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -6732.201149
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 1438.646920
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -8650.255634
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -7284.737820
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 2455.506215
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -8758.597980
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 11629.285850
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 6258.093499
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = 4030.065580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 13917.038950
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 1499.385125
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -3866.181040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -5950.773344
Step reduced to 0.005
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -1026.290360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 4535.889070
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 1 | 3 | 4
2400 | 1 | 3 | 4
2600 | 2 | 2 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2205.31 K
Uncertainty = 10236.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2205.3054933000003 10207.709026035429
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 4
2200 1 3 4
2400 1 3 4
2600 2 2 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 1543.362100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -5230.893150
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 2438.112900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 3951.305268
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2669.978290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3105.859454
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 6261.985665
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 1425.103510
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 1 | 3 | 4
2400 | 1 | 3 | 4
2600 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2271.25 K
Uncertainty = 221.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2269.6216143807965 219.03239086496635
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 1 3 4
2400 1 3 4
2600 2 2 4
2800 0 4 4
current fit
1 2269.6216143807965 219.03239086496635
possibilities:
current fit
1 2269.6050080229215 220.81960591235736
possibilities:
500.00000000000000 2 0 2
1 2270.0330348020061 219.37227491143398
1000.0000000000000 2 0 2
1 2265.7617928039799 203.52117575671770
1000.0000000000000 2 0 2
1 2265.6305363602801 204.17806075825655
1500.0000000000000 2 0 2
1 2262.5237972726254 185.90405957392588
1500.0000000000000 2 0 2
1 2264.0821277710065 186.75645990298790
1750.0000000000000 2 0 2
1 2266.9453967186596 182.35842052125273
1750.0000000000000 2 0 2
1 2267.5467325801073 182.24762502390985
1875.0000000000000 8 0 8
1 2282.5581564468985 141.08816624568462
1875.0000000000000 7 1 8
1 2276.3665269955577 240.72575150475282
2000.0000000000000 6 2 8
1 2278.5997795010362 201.15587790722518
2000.0000000000000 5 3 8
1 2263.4283690544435 311.47144351074058
2200.0000000000000 2 6 8
1 2188.1922607043161 167.17257607318911
2200.0000000000000 4 4 8
1 2334.3110773645644 247.93278384701077
2400.0000000000000 2 6 8
1 2219.5479418450032 148.93706862130460
2400.0000000000000 3 5 8
1 2308.9406663379264 249.77336637794767
2600.0000000000000 4 4 8
1 2276.0239577791999 635.88838176399997
2600.0000000000000 2 6 8
1 2194.3374083089197 117.05723307905430
2800.0000000000000 0 8 8
1 2207.2254866661142 119.05845530966330
750.00000000000000 4 0 4
1 2263.3781687345622 200.35363656094873
1250.0000000000000 4 0 4
1 2257.7698338153646 166.98644295974586
1625.0000000000000 4 0 4
1 2262.9202494511264 145.86370304486653
1812.5000000000000 4 0 4
1 2275.2523225279938 140.67715085015814
1937.5000000000000 3 1 4
1 2274.9564715328538 216.26574023461822
2100.0000000000000 2 2 4
1 2249.0426516366974 223.67290324097357
2300.0000000000000 1 3 4
1 2204.0101049802124 150.88974843398182
2500.0000000000000 1 3 4
1 2231.7415818258569 152.64851999626541
2700.0000000000000 1 3 4
1 2252.7744132436196 169.76342867960224
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 2 MD duplicate(s) at 1750.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
1750, 1750, 2
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -3635.012920
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 0 | 2
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 1 | 3 | 4
2400 | 1 | 3 | 4
2600 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2266.53 K
Uncertainty = 181.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2266.8351596713146 181.83674750394010
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 0 2
1875 4 0 4
2000 3 1 4
2200 1 3 4
2400 1 3 4
2600 2 2 4
2800 0 4 4
current fit
1 2266.8351596713146 181.83674750394010
possibilities:
current fit
1 2267.0823440830923 182.38461634338682
possibilities:
500.00000000000000 2 0 2
1 2267.9632740307302 182.16718341934543
1000.0000000000000 2 0 2
1 2265.4543608687800 176.99058518487149
1000.0000000000000 2 0 2
1 2265.4650626430825 175.64180508178998
1500.0000000000000 2 0 2
1 2263.8764720054364 165.46463801030532
1500.0000000000000 2 0 2
1 2263.0200738072435 165.46792541954494
1750.0000000000000 4 0 4
1 2268.9496105275612 151.00407909833822
1750.0000000000000 4 0 4
1 2268.2919176717655 149.88545423811536
1875.0000000000000 8 0 8
1 2281.5649216244133 133.54416884912263
1875.0000000000000 7 1 8
1 2268.3666191902744 201.32285494271579
2000.0000000000000 6 2 8
1 2273.7167385725338 173.25575175377358
2000.0000000000000 5 3 8
1 2243.3661729980076 222.93652814643582
2200.0000000000000 2 6 8
1 2195.5070998446790 144.07819834313474
2200.0000000000000 4 4 8
1 2319.7518389505631 193.45962961998111
2400.0000000000000 2 6 8
1 2226.7541413801850 132.81001523654834
2400.0000000000000 3 5 8
1 2298.0915847931246 190.78869308845947
2600.0000000000000 4 4 8
1 2372.7902454779187 322.70022768157469
2600.0000000000000 2 6 8
1 2202.1936043391947 110.36185761596349
2800.0000000000000 0 8 8
1 2215.3851670417625 112.17091600237818
750.00000000000000 4 0 4
1 2264.4281282212214 175.22328112475165
1250.0000000000000 4 0 4
1 2261.2325522159285 156.25931427851225
1625.0000000000000 4 0 4
1 2264.7851640660160 138.87108307669237
1812.5000000000000 4 0 4
1 2274.7820240819733 133.43227071702793
1937.5000000000000 3 1 4
1 2269.2807902662116 184.19686892400233
2100.0000000000000 2 2 4
1 2242.5622879286384 177.02201429606728
2300.0000000000000 1 3 4
1 2211.2349363721801 133.41162508901661
2500.0000000000000 1 3 4
1 2239.9466199845583 138.41255093454743
2700.0000000000000 1 3 4
1 2260.5491335515080 153.16350668179652
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 8 MD duplicate(s) at 2600.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 8
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1400 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 1141.728710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1500 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 811.575040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1600 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 6446.268101
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 5300.250770
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = -6603.493343
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 4
Current scale = 1.0600000000000003
Pressure = 1272.830440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1700 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -1067.693940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 0 | 2
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 1 | 3 | 4
2400 | 1 | 3 | 4
2600 | 2 | 6 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2201.70 K
Uncertainty = 110.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2201.9886457269899 110.82630410992483
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 0 2
1875 4 0 4
2000 3 1 4
2200 1 3 4
2400 1 3 4
2600 2 6 8
2800 0 4 4
current fit
1 2201.9886457269899 110.82630410992483
possibilities:
current fit
1 2201.8995969958214 109.66933963917488
possibilities:
500.00000000000000 2 0 2
1 2201.7359097701615 109.81004753528572
1000.0000000000000 2 0 2
1 2202.0059196937086 109.67887520475718
1000.0000000000000 2 0 2
1 2202.0303252527610 109.28846364006695
1500.0000000000000 2 0 2
1 2203.7244828190369 107.69873693273216
1500.0000000000000 2 0 2
1 2203.8443248954536 107.71993490913283
1750.0000000000000 4 0 4
1 2211.6821318713714 101.70600635498077
1750.0000000000000 4 0 4
1 2212.6785441287639 101.59716322926752
1875.0000000000000 8 0 8
1 2229.9522492022111 93.014825042983006
1875.0000000000000 7 1 8
1 2187.1967820321202 107.65870929737505
2000.0000000000000 6 2 8
1 2206.1151685200271 100.16090854207197
2000.0000000000000 5 3 8
1 2161.5283085110550 110.01870516345090
2200.0000000000000 2 6 8
1 2159.3840455009504 101.30220481229441
2200.0000000000000 4 4 8
1 2242.4390440501938 100.54834655119846
2400.0000000000000 2 6 8
1 2192.6330061644180 101.68786630628352
2400.0000000000000 2 6 8
1 2193.0430231083651 101.35039103429260
2600.0000000000000 4 12 16
1 2212.3104878759582 109.20230484121251
2600.0000000000000 2 14 16
1 2168.4430084839018 87.736614064286528
2800.0000000000000 0 8 8
1 2189.5292849232642 97.436803418175160
750.00000000000000 4 0 4
1 2202.6367556379496 110.09069156530495
1250.0000000000000 4 0 4
1 2203.0439204611271 106.90758531666489
1625.0000000000000 4 0 4
1 2212.4762473999613 99.923003214575644
1812.5000000000000 4 0 4
1 2224.5755432790857 94.882645944496858
1937.5000000000000 3 1 4
1 2196.3674601712878 103.59787159672126
2100.0000000000000 2 2 4
1 2181.5422568886011 103.20511664144861
2300.0000000000000 1 3 4
1 2178.1750821226392 99.897343998566512
2500.0000000000000 1 3 4
1 2202.0054216470721 106.18274048665646
2700.0000000000000 0 4 4
1 2185.7503000003426 96.335071625200712
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -5917.946388
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -7709.113292
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -2608.704510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -4834.784139
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 1 | 3 | 4
2400 | 1 | 3 | 4
2600 | 2 | 6 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2212.57 K
Uncertainty = 101.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2212.4689124497777 101.34961381119543
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 4 0 4
2000 3 1 4
2200 1 3 4
2400 1 3 4
2600 2 6 8
2800 0 4 4
current fit
1 2212.4689124497777 101.34961381119543
possibilities:
current fit
1 2212.4205313067991 101.41705075293132
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 -7.324611 0.127995 999.130118 19.354608 3798.206449 -0.00000087 down 6.070e-08 P1 (1)
1500/1 -7.174258 0.189529 1479.468900 20.019146 5187.655662 -0.00000072 down 1.480e-07 P1 (1)
1750/1 -7.130640 0.223349 1743.473410 20.849466 2434.536251 -0.00000164 down 5.550e-07 P1 (1)
1750/2 -7.137279 0.223743 1746.545275 20.594460 146.695917 0.00000079 up 1.690e-07 P1 (1)
1750/3 -7.123426 0.225247 1758.287920 20.730566 -2101.399604 -0.00000315 down 9.790e-07 P1 (1)
1750/4 -7.128105 0.217604 1698.624700 20.806431 -2247.649392 0.00000003 up 1.450e-07 P1 (1)
1875/1 -7.100323 0.234791 1832.783265 21.165432 -7632.148763 0.00000160 up 1.560e-07 P1 (1)
1875/2 -7.096735 0.234782 1832.717125 21.252907 1173.757204 0.00000124 up 3.180e-07 P1 (1)
1875/3 -7.109149 0.241280 1883.441885 21.380223 -1186.016642 -0.00000128 down 2.670e-08 P1 (1)
1875/4 -7.109186 0.237962 1857.539900 21.076558 -2190.202345 0.00000107 up 1.290e-06 P1 (1)
2000/1 -7.058750 0.256902 2005.383610 21.663903 1795.913271 0.00000174 up 6.220e-07 P1 (1)
2000/2 -7.041173 0.256025 1998.538315 21.580955 4246.019533 0.00000446 up 7.180e-07 P1 (1)
2000/3 -7.072382 0.261725 2043.033380 21.597666 -284.708067 -0.00000027 down 4.450e-06 P1 (1)
2000/4 -7.059298 0.254037 1983.023240 21.895969 -1414.095375 -0.00000104 down 6.020e-08 P1 (1)
2200/1 -7.048303 0.280769 2191.688680 21.812664 3195.396179 0.00000418 up 4.600e-06 P1 (1)
2200/2 -7.030172 0.277691 2167.666405 22.277644 2711.944068 -0.00000545 down 2.500e-06 P1 (1)
2200/3 -6.991869 0.282604 2206.014205 22.453985 5128.765353 0.00000112 up 3.210e-06 P1 (1)
2200/4 -7.031227 0.277231 2164.070730 21.872631 -3810.668077 -0.00000779 down 3.700e-06 P1 (1)
2400/1 -6.920771 0.306154 2389.846235 22.943934 9528.331112 0.00000770 up 2.190e-05 P1 (1)
2400/2 -7.016453 0.301746 2355.438980 21.915935 1501.947090 -0.00000293 down 1.960e-06 P1 (1)
2400/3 -7.017099 0.310123 2420.831290 22.030543 2720.590130 -0.00000432 down 3.450e-06 P1 (1)
2400/4 -7.000052 0.303501 2369.138945 22.237802 -1976.373165 -0.00000080 down 3.940e-06 P1 (1)
2600/1 -6.907748 0.326670 2549.994975 22.971279 5421.426048 0.00000520 up 1.800e-05 P1 (1)
2600/2 -6.946256 0.332138 2592.683580 22.955099 2642.622514 0.00000113 up 2.480e-06 P1 (1)
2600/3 -6.917872 0.336702 2628.307050 22.608074 4117.245989 0.00000114 up 2.370e-06 P1 (1)
2600/4 -6.910913 0.330393 2579.055225 22.656997 10324.811680 0.00000007 up 2.080e-05 P1 (1)
2600/5 -6.911822 0.328069 2560.917980 22.767594 6765.255867 -0.00000201 down 1.000e-05 P1 (1)
2600/6 -6.900240 0.327507 2556.532095 23.026130 13559.797325 0.00000138 up 1.350e-05 P1 (1)
2600/7 -6.878899 0.334622 2612.068860 24.040354 1951.002318 -0.00000249 down 3.860e-05 P1 (1)
2600/8 -6.919543 0.333161 2600.663020 23.531390 10293.771554 0.00000463 up 7.450e-06 P1 (1)
2800/1 -6.883857 0.360406 2813.340545 22.927379 12500.780749 -0.00000394 down 6.990e-06 P1 (1)
2800/2 -6.890629 0.357526 2790.859670 22.809181 8031.983497 0.00000347 up 1.130e-05 P1 (1)
2800/3 -6.879516 0.357754 2792.638050 22.367597 5438.545589 0.00001013 up 9.970e-06 P1 (1)
2800/4 -6.870626 0.362045 2826.131765 23.453105 10121.411675 -0.00000070 down 1.860e-05 P1 (1)
500/1 -7.387182 0.064310 502.009826 19.325082 803.166306 -0.00000055 down 7.590e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 1 | 3 | 4
2400 | 1 | 3 | 4
2600 | 2 | 6 | 8
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2212.08 K
Uncertainty = 101.41 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/9bc3cc17-853a-40c8-a3be-9cfb6fce9119/Cs2Ti2Al2O8/Dir_lammps/cost_table.out
Collected 94 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 35
Total log files (incl. subruns) = 94
Total wall time = 35:32:20
Total seconds = 127940
Total GPU hours = 35.54
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2212.079522765143
STD_LMP = 101.41035644840285
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.98155137
PBE_energy_eV_per_atom = -6.99455745
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.92666189
PBE_energy_eV_per_atom = -6.94082785
DH_LMP_raw_PBE = 0.05488947 eV/atom
DH_LMP_PBE = 0.05488947 eV/atom
DH_PBE = 0.05372960 eV/atom
Cp_solid_PBE = 2.11232718e-04 eV/atom/K
Cp_liquid_PBE = 2.57205707e-04 eV/atom/K
Cp_avg_PBE = 2.34219212e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.05372960 eV/atom
MT_PBE = 2165.33569796 K
Cs2 Ti2 Al2 O8 1.0 -2.9108200000000002 4.5810120000000003 5.0722440000000004 2.9108200000000002 -4.5810120000000003 5.0722440000000004 2.9108200000000002 4.5810120000000003 -5.0722440000000004 Cs Ti Al O 2 2 2 8 direct 0.4515070000000000 0.9515070000000000 0.5000000000000000 Cs 0.0483340000000000 0.0483340000000000 0.0000000000000000 Cs 0.4693010000000000 0.6685470000000000 0.8007530000000000 Ti 0.8677940000000000 0.6685470000000000 0.1992470000000000 Ti 0.6426880000000000 0.3307850000000000 0.3119030000000000 Al 0.0188820000000000 0.3307850000000000 0.6880970000000000 Al 0.0192810000000000 0.4965650000000000 0.0120170000000000 O 0.0192810000000000 0.0072630000000000 0.5227150000000000 O 0.4845480000000000 0.4965650000000000 0.4772850000000000 O 0.4845480000000000 0.0072630000000000 0.9879829999999999 O 0.7477040000000000 0.4967630000000000 0.2509400000000000 O 0.2458230000000000 0.4967630000000000 0.7490599999999999 O 0.8249260000000000 0.3249260000000000 0.5000000000000000 O 0.6753860000000000 0.6753860000000000 0.0000000000000000 O
No output files have been received yet.