Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -11.400000000000000
0.0000000000000000 11.400000000000000 0.0000000000000000
11.400000000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.400 11.400 11.400 90.000 90.000 90.000
In UNIT-cell, number of atoms: 24 8 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.7719298245614030E-002
0.0000000000000000 8.7719298245614030E-002 -0.0000000000000000
-8.7719298245614030E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 24 8 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
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/projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps
['K', 'Li', 'Cl']
elements: ['K', 'Li', 'Cl']
counts: [24, 8, 32]
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 = 45701.800300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 38534.603300
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 31949.519000
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 24975.333600
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 19901.847000
New scale = 1.05
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 24198.046800
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 20125.993800
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 16080.326960
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 12837.271890
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 10070.304460
New scale = 1.1
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 14292.142052
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 13046.710140
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 11308.153750
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 9854.492570
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 7338.868580
New scale = 1.15
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.15
==============================
Iteration 1
Current scale = 1.15
Pressure = 10093.356850
New scale = 1.15
==============================
Iteration 2
Current scale = 1.15
Pressure = 12086.946540
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = 10147.630710
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 10892.565130
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 10930.198520
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8277.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8263.3477626450895
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 19746.702800
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 16390.545620
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 13226.443700
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 9524.214090
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 6503.015390
New scale = 1.1
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 506.77 K
Uncertainty = 3018.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3017.0881811709264
500 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 2166.417610
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 635.44 K
Uncertainty = 2994.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.43862111999988 3003.5285582343622
500 1 0 1
625 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 2965.183300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 2286.354680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 2857.802970
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 5136.560740
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 3403.158350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 2209.551610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 2795.020480
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 752.13 K
Uncertainty = 100.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 751.76584051818963 100.44766355360646
500 1 0 1
625 4 0 4
750 1 3 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 5089.018780
New scale = 1.12
==============================
Iteration 2
Current scale = 1.12
Pressure = 3335.548140
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 1 | 3 | 4
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 731.76 K
Uncertainty = 50.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 732.27631057829080 49.560629686417947
500 1 0 1
625 4 0 4
750 1 3 4
875 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = 1267.410665
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = 2154.756789
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = 2242.242723
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 724.54 K
Uncertainty = 32.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 724.67364573239547 32.847073959706513
500 1 0 1
625 4 0 4
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 724.67364573239547 32.847073959706513
possibilities:
current fit
0 724.67364573239547 32.847073959706513
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 -3.259299 0.129367 1008.704205 39.064011 2219.741950 0.00000324 up 5.870e-05
1500/1 -3.174072 0.189922 1480.867495 42.835976 3859.272130 0.00000062 up 1.340e-04
2000/1 -3.104302 0.251720 1962.726915 43.865193 5740.954659 0.00000349 up 5.730e-05
500/1 -3.369848 0.064345 501.711121 35.405606 -2725.600205 0.00000064 up 2.350e-06
625/1 -3.359513 0.078964 615.702796 35.046663 -723.266156 0.00000017 up 6.650e-07
625/2 -3.353384 0.077973 607.971404 35.028461 91.490854 0.00000065 up 7.360e-07
625/3 -3.352166 0.080527 627.892923 35.992258 -2055.877958 -0.00000047 down 1.300e-06
625/4 -3.349552 0.079779 622.058621 35.533119 -1326.640290 0.00000097 up 6.270e-07
750/1 -3.305864 0.094198 734.484373 37.383470 422.444722 0.00000286 up 1.090e-05
750/2 -3.296394 0.095233 742.555498 38.079409 134.701350 0.00000393 up 1.820e-05
750/3 -3.316354 0.095116 741.645698 36.974901 393.023840 0.00000172 up 1.650e-06
750/4 -3.324016 0.095587 745.314831 36.540222 -586.899003 0.00000136 up 8.310e-06
875/1 -3.275779 0.110434 861.084422 38.991788 1254.898949 0.00000086 up 4.850e-05
875/2 -3.277630 0.112700 878.751699 38.555527 1101.220981 0.00000307 up 5.030e-05
875/3 -3.275048 0.110642 862.704196 38.740860 537.735130 0.00000257 up 1.300e-05
875/4 -3.274878 0.111519 869.542176 38.810926 284.236912 0.00000377 up 1.830e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 724.56 K
Uncertainty = 32.85 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/ab75114f-cc3b-4dde-b521-482f1426c57d/K24Li8Cl32/Dir_lammps/cost_table.out
Collected 54 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 54
Total wall time = 3:20:14
Total seconds = 12014
Total GPU hours = 3.34
====================================
K24 Li8 Cl32 1.0000000 11.4000000000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.4000000000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.4000000000000004 K Li Cl 24 8 32 Direct 0.7500000000000000 0.7500000000000000 0.5000000000000000 K 0.0000000000000000 0.5000000000000000 0.5000000000000000 K 0.7500000000000000 0.2500000000000000 0.0000000000000000 K 0.5000000000000000 0.7500000000000000 0.7500000000000000 K 0.2500000000000000 0.5000000000000000 0.2500000000000000 K 0.5000000000000000 0.0000000000000000 0.0000000000000000 K 0.0000000000000000 0.0000000000000000 0.5000000000000000 K 0.0000000000000000 0.0000000000000000 0.0000000000000000 K 0.5000000000000000 0.5000000000000000 0.0000000000000000 K 0.2500000000000000 0.2500000000000000 0.5000000000000000 K 0.0000000000000000 0.7500000000000000 0.2500000000000000 K 0.2500000000000000 0.2500000000000000 0.0000000000000000 K 0.0000000000000000 0.2500000000000000 0.2500000000000000 K 0.5000000000000000 0.2500000000000000 0.2500000000000000 K 0.5000000000000000 0.7500000000000000 0.2500000000000000 K 0.7500000000000000 0.5000000000000000 0.7500000000000000 K 0.2500000000000000 0.7500000000000000 0.5000000000000000 K 0.0000000000000000 0.2500000000000000 0.7500000000000000 K 0.7500000000000000 0.7500000000000000 0.0000000000000000 K 0.7500000000000000 0.5000000000000000 0.2500000000000000 K 0.5000000000000000 0.5000000000000000 0.5000000000000000 K 0.7500000000000000 0.2500000000000000 0.5000000000000000 K 0.0000000000000000 0.5000000000000000 0.0000000000000000 K 0.2500000000000000 0.2500000000000000 0.2500000000000000 K 0.2500000000000000 0.5000000000000000 0.7500000000000000 Li 0.5000000000000000 0.2500000000000000 0.7500000000000000 Li 0.2500000000000000 0.0000000000000000 0.7500000000000000 Li 0.5000000000000000 0.0000000000000000 0.5000000000000000 Li 0.0000000000000000 0.7500000000000000 0.7500000000000000 Li 0.2500000000000000 0.7500000000000000 0.0000000000000000 Li 0.2500000000000000 0.0000000000000000 0.2500000000000000 Li 0.7500000000000000 0.0000000000000000 0.2500000000000000 Li 0.7500000000000000 0.0000000000000000 0.7500000000000000 Cl 0.2500000000000000 0.0000000000000000 0.0000000000000000 Cl 0.2500000000000000 0.0000000000000000 0.5000000000000000 Cl 0.2500000000000000 0.5000000000000000 0.0000000000000000 Cl 0.2500000000000000 0.5000000000000000 0.5000000000000000 Cl 0.7500000000000000 0.0000000000000000 0.0000000000000000 Cl 0.7500000000000000 0.0000000000000000 0.5000000000000000 Cl 0.7500000000000000 0.5000000000000000 0.0000000000000000 Cl 0.7500000000000000 0.5000000000000000 0.5000000000000000 Cl 0.2500000000000000 0.2500000000000000 0.7500000000000000 Cl 0.2500000000000000 0.7500000000000000 0.2500000000000000 Cl 0.2500000000000000 0.7500000000000000 0.7500000000000000 Cl 0.7500000000000000 0.2500000000000000 0.2500000000000000 Cl 0.7500000000000000 0.2500000000000000 0.7500000000000000 Cl 0.7500000000000000 0.7500000000000000 0.2500000000000000 Cl 0.7500000000000000 0.7500000000000000 0.7500000000000000 Cl 0.0000000000000000 0.0000000000000000 0.2500000000000000 Cl 0.0000000000000000 0.0000000000000000 0.7500000000000000 Cl 0.0000000000000000 0.5000000000000000 0.2500000000000000 Cl 0.0000000000000000 0.5000000000000000 0.7500000000000000 Cl 0.5000000000000000 0.0000000000000000 0.2500000000000000 Cl 0.5000000000000000 0.0000000000000000 0.7500000000000000 Cl 0.5000000000000000 0.5000000000000000 0.2500000000000000 Cl 0.5000000000000000 0.5000000000000000 0.7500000000000000 Cl 0.0000000000000000 0.2500000000000000 0.0000000000000000 Cl 0.0000000000000000 0.2500000000000000 0.5000000000000000 Cl 0.0000000000000000 0.7500000000000000 0.0000000000000000 Cl 0.0000000000000000 0.7500000000000000 0.5000000000000000 Cl 0.5000000000000000 0.2500000000000000 0.0000000000000000 Cl 0.5000000000000000 0.2500000000000000 0.5000000000000000 Cl 0.5000000000000000 0.7500000000000000 0.0000000000000000 Cl 0.5000000000000000 0.7500000000000000 0.5000000000000000 Cl
No output files have been received yet.