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)
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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: 16 16 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: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps
['Li', 'K', 'Cl']
elements: ['Li', 'K', 'Cl']
counts: [16, 16, 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 = 23841.802400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 18538.590000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 13562.042530
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 9389.426690
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 6105.528210
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 = 15596.370210
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 11863.046140
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 9897.833010
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 8046.749050
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 5499.481570
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 = 10426.779540
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 8533.148020
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 6455.937770
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 5129.508510
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 4446.036940
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1400000000000001
==============================
Iteration 1
Current scale = 1.1400000000000001
Pressure = 9818.238780
New scale = 1.15
==============================
Iteration 2
Current scale = 1.15
Pressure = 6621.485170
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = 6721.361170
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 6716.885540
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 6880.125900
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/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 = 8259.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8275.0406960118144
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 = 8446.067330
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 5548.295500
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 3397.183590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/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 = 3020.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3016.7202030191365
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3236.811160
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 0 | 1 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.08 K
Uncertainty = 2218.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.07956951500006 2215.7855744875765
500 1 0 1
625 0 1 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 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3886.847340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 4714.021530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3246.983446
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2927.501113
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2139.948372
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3804.448300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 3 | 1 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 478.54 K
Uncertainty = 124.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 477.21188942413391 125.42014620244991
500 3 1 4
625 0 4 4
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 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 1 MD duplicate(s) at 300.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
300, 300, 1
Adaptive temp step = 100
300
Start running job (temp, id) 300 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1005.775418
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 1 | 0 | 1
500 | 3 | 1 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 514.01 K
Uncertainty = 51.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 514.17567529268456 51.602896020752333
300 1 0 1
500 3 1 4
625 0 4 4
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 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
300, 300, 4
Adaptive temp step = 100
300
Start running job (temp, id) 300 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1782.483520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -169.225968
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1105.556108
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
300, 300, 4
Adaptive temp step = 100
300
500, 500, 4
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 519.69 K
Uncertainty = 38.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 519.80463703520149 38.303333680978213
300 4 0 4
500 3 1 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 519.80463703520149 38.303333680978213
possibilities:
current fit
0 519.80463703520149 38.303333680978213
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 -3.337569 0.126550 986.744730 35.726469 2116.773737 0.00000209 up 5.550e-05 P1 (1)
1500/1 -3.247936 0.188281 1468.072395 38.890108 2284.816411 0.00000330 up 1.910e-04 P1 (1)
2000/1 -3.186483 0.255627 1993.190820 40.410916 5170.225945 0.00000265 up 2.570e-04 P1 (1)
300/1 -3.475563 0.038836 302.815574 30.967029 -630.842046 -0.00000077 down 1.670e-06 P1 (1)
300/2 -3.476452 0.039129 305.094940 30.464808 -881.439757 -0.00000097 down 3.000e-08 P1 (1)
300/3 -3.475104 0.038917 303.446610 30.898846 -2611.969364 0.00000015 up 8.480e-07 P1 (1)
300/4 -3.471304 0.039014 304.203599 30.912154 -1782.938459 -0.00000028 down 1.600e-06 P1 (1)
500/1 -3.436854 0.063760 497.151377 32.554200 -1431.589221 0.00000224 up 1.330e-06 P1 (1)
500/2 -3.440275 0.063881 498.098039 32.199834 -2035.172556 0.00000118 up 2.240e-07 P1 (1)
500/3 -3.438643 0.064410 502.219410 32.698577 -2584.492501 0.00000064 up 1.390e-06 P1 (1)
500/4 -3.439250 0.064130 500.041364 32.300764 -556.214516 0.00000077 up 3.940e-06 P1 (1)
625/1 -3.413061 0.078515 612.204925 32.471779 498.533737 0.00000165 up 1.550e-05 P1 (1)
625/2 -3.410753 0.081176 632.950053 33.275321 -1340.974092 0.00000096 up 5.990e-06 P1 (1)
625/3 -3.411690 0.080537 627.967504 32.994115 145.064982 0.00000182 up 1.330e-05 P1 (1)
625/4 -3.407821 0.078196 609.710678 33.290813 -930.315525 0.00000276 up 2.120e-05 P1 (1)
750/1 -3.389323 0.094987 740.638293 33.739398 -418.273210 0.00000230 up 7.710e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
300 | 4 | 0 | 4
500 | 3 | 1 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 519.80 K
Uncertainty = 38.20 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/bc86b9fd-6095-4d63-a507-8a1cda3d506c/Li16K16Cl32/Dir_lammps/cost_table.out
Collected 50 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 50
Total wall time = 2:51:42
Total seconds = 10302
Total GPU hours = 2.86
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 519.8008178599932
STD_LMP = 38.200595173287276
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.43611070
PBE_energy_eV_per_atom = -3.43050383
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.41359694
PBE_energy_eV_per_atom = -3.40846843
DH_LMP_raw_PBE = 0.02251377 eV/atom
DH_LMP_PBE = 0.00397372 eV/atom
DH_PBE = 0.00349535 eV/atom
Cp_solid_PBE = 1.92015430e-04 eV/atom/K
Cp_liquid_PBE = 1.78785485e-04 eV/atom/K
Cp_avg_PBE = 1.85400457e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.02203540 eV/atom
MT_PBE = 457.22607071 K
K16Li16Cl32 1.00000 11.4000000000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.4000000000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.4000000000000004 Li K Cl 16 16 32 direct 0.2500000000000000 0.5000000000000000 0.7500000000000000 Li 0.7500000000000000 0.0000000000000000 0.2500000000000000 Li 0.5000000000000000 0.7500000000000000 0.7500000000000000 Li 0.5000000000000000 0.2500000000000000 0.2500000000000000 Li 0.0000000000000000 0.7500000000000000 0.2500000000000000 Li 0.7500000000000000 0.7500000000000000 0.0000000000000000 Li 0.2500000000000000 0.7500000000000000 0.0000000000000000 Li 0.5000000000000000 0.0000000000000000 0.5000000000000000 Li 0.2500000000000000 0.0000000000000000 0.2500000000000000 Li 0.7500000000000000 0.2500000000000000 0.0000000000000000 Li 0.0000000000000000 0.5000000000000000 0.5000000000000000 Li 0.2500000000000000 0.2500000000000000 0.5000000000000000 Li 0.7500000000000000 0.0000000000000000 0.7500000000000000 Li 0.5000000000000000 0.5000000000000000 0.5000000000000000 Li 0.0000000000000000 0.0000000000000000 0.5000000000000000 Li 0.0000000000000000 0.2500000000000000 0.7500000000000000 Li 0.2500000000000000 0.5000000000000000 0.2500000000000000 K 0.5000000000000000 0.2500000000000000 0.7500000000000000 K 0.5000000000000000 0.7500000000000000 0.2500000000000000 K 0.0000000000000000 0.2500000000000000 0.2500000000000000 K 0.2500000000000000 0.2500000000000000 0.0000000000000000 K 0.7500000000000000 0.7500000000000000 0.5000000000000000 K 0.2500000000000000 0.7500000000000000 0.5000000000000000 K 0.2500000000000000 0.0000000000000000 0.7500000000000000 K 0.7500000000000000 0.5000000000000000 0.2500000000000000 K 0.5000000000000000 0.5000000000000000 0.0000000000000000 K 0.5000000000000000 0.0000000000000000 0.0000000000000000 K 0.0000000000000000 0.7500000000000000 0.7500000000000000 K 0.0000000000000000 0.0000000000000000 0.0000000000000000 K 0.0000000000000000 0.5000000000000000 0.0000000000000000 K 0.7500000000000000 0.2500000000000000 0.5000000000000000 K 0.7500000000000000 0.5000000000000000 0.7500000000000000 K 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 0.2500000000000000 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.