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:
-4.0825103700000005 6.0500836400000004 9.8369379899999991
8.9946511800000000 6.0245495199999999 1.6968588400000000
-4.0408006700000003 6.0780187200000011 -9.8369379899999991
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.249 10.958 12.249 97.027 106.852 82.973
In UNIT-cell, number of atoms: 12 10 total: 22
Inverse Matrix is:
-4.4740182734290874E-002 7.6716179243881660E-002 -3.1506742912535406E-002
5.2486494652483916E-002 5.1383915413989192E-002 6.1350152346847389E-002
5.0808499344176743E-002 2.3560291901421297E-004 -5.0808509538090407E-002
In SUPER-cell, number of atoms: 48 40 total: 88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps
['Cu', 'Sn']
elements: ['Cu', 'Sn']
counts: [48, 40]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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 = 30703.951400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 11112.149860
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -5546.254900
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 2424.223760
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 22707.293300
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 7147.032330
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -5441.823458
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -318.317730
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 27026.841230
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 13634.923520
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 4515.108620
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 19587.480100
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 9304.745330
New scale = 1.0700000000000003
==============================
Iteration 3
Current scale = 1.0700000000000003
Pressure = 1547.779670
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/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 = 8277.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8286.0773771873992
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 16744.496300
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 1172.522143
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/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 = 3029.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3011.2220264512962
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -5732.186204
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 1821.450840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/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 = 2999.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.43862111999988 3000.3360285119597
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 1674.796250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 3077.230665
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 3240.401942
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 312.466539
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1572.725164
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 223.778532
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 750.96 K
Uncertainty = 2389.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 750.95554278699990 2376.2565259661055
500 1 0 1
625 4 0 4
750 3 1 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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 5602.900960
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -6789.730037
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -1369.123978
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 906.27 K
Uncertainty = 336.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 904.23700021474747 331.81839593659134
500 1 0 1
625 4 0 4
750 3 1 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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 866.327375
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 1168.783125
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 2167.577387
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 868.20 K
Uncertainty = 170.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 867.91274663761828 170.45949818377483
500 1 0 1
625 4 0 4
750 3 1 4
875 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: 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 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
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 5708.882380
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -7258.152183
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -776.672590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -1907.790557
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -855.016570
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 808.34 K
Uncertainty = 49.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 808.07333657010327 49.804863043704799
500 1 0 1
625 4 0 4
750 3 1 4
875 1 3 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 808.07333657010327 49.804863043704799
possibilities:
current fit
1 808.36581990120305 49.731774282495692
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 -3.796674 0.125871 979.347140 20.900517 -1205.612658 0.00000830 up 3.390e-05 P1 (1)
1000/2 -3.799900 0.127576 992.611664 20.913900 60.149993 0.00000448 up 4.180e-05 P1 (1)
1000/3 -3.806237 0.125269 974.662296 20.706988 3593.406728 0.00000577 up 2.110e-05 P1 (1)
1000/4 -3.798772 0.129777 1009.734407 20.848990 233.350232 0.00000573 up 4.680e-05 P1 (1)
1500/1 -3.702861 0.190272 1480.417465 22.369558 -3033.937212 0.00000517 up 1.040e-04 P1 (1)
2000/1 -3.631004 0.256502 1995.728530 23.460345 1773.631569 0.00000622 up 1.930e-04 P1 (1)
500/1 -3.974117 0.064352 500.693902 19.159317 530.284340 -0.00000060 down 2.320e-06 P1 (1)
625/1 -3.940290 0.080911 629.531360 19.459962 468.516903 -0.00000147 down 9.670e-07 P1 (1)
625/2 -3.944511 0.081736 635.952985 19.441409 495.653344 -0.00000185 down 2.520e-06 P1 (1)
625/3 -3.946592 0.080128 623.437599 19.393361 1946.637647 -0.00000194 down 3.770e-08 P1 (1)
625/4 -3.944301 0.080615 627.225306 19.367705 3305.930055 -0.00000094 down 7.830e-07 P1 (1)
750/1 -3.904663 0.097672 759.940061 19.793583 -1259.792118 0.00000045 up 3.390e-06 P1 (1)
750/2 -3.908518 0.097146 755.851858 19.687195 3087.418772 -0.00000078 down 2.140e-06 P1 (1)
750/3 -3.897541 0.096155 748.140480 19.833481 902.943281 -0.00000035 down 2.580e-06 P1 (1)
750/4 -3.908781 0.095980 746.780068 19.782036 423.688671 -0.00000119 down 9.600e-07 P1 (1)
875/1 -3.870649 0.111492 867.464750 20.140690 809.157572 0.00000053 up 1.240e-05 P1 (1)
875/2 -3.863394 0.111487 867.432290 20.294320 -2594.307004 0.00000046 up 1.080e-05 P1 (1)
875/3 -3.870607 0.111970 871.191263 20.132751 1846.950763 -0.00000096 down 4.070e-08 P1 (1)
875/4 -3.832332 0.110578 860.356932 20.341399 3009.869837 0.00000609 up 1.250e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 1 | 3 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 808.50 K
Uncertainty = 49.78 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/cost_table.out
Collected 54 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 54
Total wall time = 12:47:47
Total seconds = 46067
Total GPU hours = 12.80
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 808.502060249952
STD_LMP = 49.782977740191235
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.92223519
PBE_energy_eV_per_atom = -3.63415065
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.86777045
PBE_energy_eV_per_atom = -3.58119640
DH_LMP_raw_PBE = 0.05446474 eV/atom
DH_LMP_PBE = 0.01994747 eV/atom
DH_PBE = 0.01843698 eV/atom
Cp_solid_PBE = 2.87679008e-04 eV/atom/K
Cp_liquid_PBE = 2.03233291e-04 eV/atom/K
Cp_avg_PBE = 2.45456149e-04 eV/atom/K
DeltaT_PBE = 140.62 K
DH_raw_PBE = 0.05295425 eV/atom
MT_PBE = 747.27962221 K
Cu12 Sn10 1.0 6.5281533500000002 -0.0197508300000000 0.8484294200000000 2.4664978299999998 6.0443003500000003 0.8484294200000000 -0.0208548500000000 -0.0139675400000000 9.8369379899999991 Cu Sn 12 10 direct 0.5754069200000000 0.6282198300000000 0.7955482100000000 Cu 0.3717801700000000 0.4245930800000000 0.7044517900000000 Cu 0.4245930800000000 0.3717801700000000 0.2044517900000000 Cu 0.6282198300000000 0.5754069200000000 0.2955482100000000 Cu 0.8111115700000000 0.8006546200000000 0.3908543300000000 Cu 0.1993453800000000 0.1888884300000000 0.1091456700000000 Cu 0.1888884300000000 0.1993453800000000 0.6091456700000000 Cu 0.8006546200000000 0.8111115700000000 0.8908543300000000 Cu 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Cu 0.0000000000000000 0.0000000000000000 0.5000000000000000 Cu 0.1618152700000000 0.8381847300000000 0.7500000000000000 Cu 0.8381847300000000 0.1618152700000000 0.2500000000000000 Cu 0.5548320600000000 0.2289651600000000 0.4710385600000000 Sn 0.7710348400000000 0.4451679400000000 0.0289614400000000 Sn 0.4451679400000000 0.7710348400000000 0.5289614400000000 Sn 0.2289651600000000 0.5548320600000000 0.9710385600000000 Sn 0.9419479100000000 0.6304045100000000 0.6428250700000000 Sn 0.3695954900000000 0.0580520900000000 0.8571749300000000 Sn 0.0580520900000000 0.3695954900000000 0.3571749300000000 Sn 0.6304045100000000 0.9419479100000000 0.1428250700000000 Sn 0.8008092300000000 0.1991907700000000 0.7500000000000000 Sn 0.1991907700000000 0.8008092300000000 0.2500000000000000 Sn
No output files have been received yet.