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:
-3.2117699277667000E-003 3.4406575036046000E-003 -9.4236122698401736
-9.4489445985781551 2.0283572101729000E-002 -3.1968652946081999E-003
-2.0435335160196601E-002 9.4372496055953530 -3.4831260729225001E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.424 9.449 9.437 89.753 89.958 89.961
In UNIT-cell, number of atoms: 25 32 total: 57
Inverse Matrix is:
3.5818512229898513E-005 -0.10583242950562087 2.2745360831325870E-004
-3.9088189305127803E-005 -2.2915530618705513E-004 0.10596358307449490
-0.10611644673989248 3.5986303323435709E-005 3.8610870029048715E-005
In SUPER-cell, number of atoms: 25 32 total: 57
POSCAR_STRCT atoms = 57
Accepted radius = 11 with 57 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [25, 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 = -3486.459370
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 = 13280.452910
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -31278.670700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -10280.598372
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 13280.452910
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1166.784082
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 21174.025180
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -22865.259230
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -1549.411920
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 17278.724460
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -23147.506300
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -3063.656270
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/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 = 6626.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.1438450470214
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: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 25399.941700
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -13118.729230
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 8357.222730
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = -2800.575236
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9732.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9736.6531095513474
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 26478.425000
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -6281.907225
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = 8928.720042
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = -679.966856
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12753.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12767.446353678688
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 38546.178200
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 9884.217070
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -19722.786560
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = -1327.447590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17729.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17739.538848969354
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -23970.939890
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -15823.712000
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = 1805.806939
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16708.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16721.379973646886
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 8832.109410
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = -20095.938480
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 3
Current scale = 1.037500000000001
Pressure = -8021.949110
New scale = 1.032500000000001
==============================
Iteration 4
Current scale = 1.032500000000001
Pressure = 8832.108640
Step reduced to 0.0025
New scale = 1.035000000000001
==============================
Iteration 5
Current scale = 1.035000000000001
Pressure = -581.081830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = -5361.027170
Step reduced to 0.005
New scale = 1.0300000000000011
==============================
Iteration 2
Current scale = 1.0300000000000011
Pressure = 8262.800390
Step reduced to 0.0025
New scale = 1.032500000000001
==============================
Iteration 3
Current scale = 1.032500000000001
Pressure = 2863.085600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.032500000000001
==============================
Iteration 1
Current scale = 1.032500000000001
Pressure = -658.028880
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 13813.619120
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -26.582030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -4614.324150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -3814.745900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4007.16 K
Uncertainty = 1159.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4007.1561966164236 1163.2277635655173
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 3 1 4
4400 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -3481.556151
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -261.693910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -2671.976762
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4096.64 K
Uncertainty = 157.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4095.4936996526881 154.72218120910327
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 3 1 4
4400 0 4 4
current fit
1 4095.4936996526881 154.72218120910327
possibilities:
current fit
0 4095.4936996526881 154.72218120910327
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 -9.467451 0.128948 1006.415471 15.077169 1144.148180 0.00000032 up 4.140e-09 Pm (6)
1500/1 -9.389262 0.186223 1453.429965 15.260932 -9.246448 0.00000188 up 5.970e-09 Pm (6)
2000/1 -9.313764 0.250107 1952.034565 15.435955 2805.093546 0.00000097 up 5.320e-09 Pm (6)
2800/1 -9.186659 0.361992 2825.275890 15.796790 1226.984519 -0.00000271 down 1.300e-07 P1 (1)
3600/1 -8.995470 0.449473 3508.044775 16.439563 -2279.369492 0.00000451 up 2.130e-07 P1 (1)
3600/2 -8.973667 0.449336 3506.979980 16.337090 859.965729 0.00000914 up 1.210e-07 P1 (1)
3600/3 -8.909193 0.454769 3549.381465 16.517419 1620.286143 0.00000846 up 4.260e-07 P1 (1)
3600/4 -9.003124 0.458284 3576.814780 16.321043 -2127.223937 0.00000236 up 2.460e-08 P1 (1)
4000/1 -8.736661 0.510946 3987.830395 17.030991 11325.308030 0.00001736 up 8.330e-07 P1 (1)
4000/2 -8.562530 0.490627 3829.241730 17.086167 16282.838146 0.00004989 up 1.500e-05 P1 (1)
4000/3 -8.693541 0.503225 3927.571590 17.085114 8947.017894 0.00002876 up 9.140e-07 P1 (1)
4000/4 -8.810240 0.499988 3902.308295 16.817610 2502.279074 0.00001006 up 7.430e-07 P1 (1)
4400/1 -8.246705 0.545941 4260.960725 18.317052 11407.573295 0.00002203 up 1.570e-04 P1 (1)
4400/2 -8.261182 0.569735 4446.670080 18.520651 4870.843275 0.00001286 up 1.370e-04 P1 (1)
4400/3 -8.264092 0.549553 4289.153330 18.520381 3568.299073 0.00001078 up 1.970e-04 P1 (1)
4400/4 -8.271267 0.570420 4452.010195 18.481819 5109.517663 0.00000954 up 1.670e-04 P1 (1)
500/1 -9.530880 0.062114 484.787565 14.900485 1797.159130 0.00000061 up 9.650e-10 Pm (6)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4095.43 K
Uncertainty = 155.78 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/cost_table.out
Collected 60 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 60
Total wall time = 8:51:30
Total seconds = 31890
Total GPU hours = 8.86
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 4095.4339353057217
STD_LMP = 155.77744977994146
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.83835193
PBE_energy_eV_per_atom = -8.92863378
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.27958542
PBE_energy_eV_per_atom = -8.38619735
DH_LMP_raw_PBE = 0.55876651 eV/atom
DH_LMP_PBE = 0.37564321 eV/atom
DH_PBE = 0.35931312 eV/atom
Cp_solid_PBE = 2.22545675e-04 eV/atom/K
Cp_liquid_PBE = 5.87475658e-04 eV/atom/K
Cp_avg_PBE = 3.33818512e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.54243642 eV/atom
MT_PBE = 3917.39586783 K
title
1.000000000000000
9.4489445985781551 -0.0202835721017290 0.0031968652946082
-0.0204353351601966 9.4372496055953530 -0.0034831260729225
0.0032117699277667 -0.0034406575036046 9.4236122698401736
C Zr
25 32
Direct
0.7515872233540142 0.9997281514621995 0.0003303151509515
0.5009804034991092 0.7480275871718202 0.0040853165878273
0.4995387424587159 0.0002448038404302 0.7507766119662593
0.7519149570571452 0.7508444676447119 0.7492884978033529
0.7517200622152831 0.0003811608700635 0.4976889446984465
0.5003095360987294 0.7495684644118846 0.4978147685736786
0.4978817713520705 0.0008306832414934 0.2514552816356304
0.7476743428261253 0.4996435135124060 0.0074082966162955
0.5008879996355252 0.2512437442308502 0.0025640793596464
0.4999312057593858 0.5001474473433157 0.7509001948758686
0.7531915390461251 0.2475868399816557 0.7490218236795506
0.7518995487945102 0.5005515555520055 0.4969515303266135
0.5000667060739786 0.2514860520998886 0.4971431042286109
0.2503284772764317 0.0002168404860448 0.9983573850959114
0.9990184775265026 0.7504196865654598 0.9992482492512162
0.2445069143458541 0.7559191568771793 0.7445407498113483
0.9978674304747311 0.9995307223515082 0.2511040477343764
0.2496928293613861 0.7503755490934348 0.2515114650597883
0.2516778023588228 0.4997934033237565 0.0005539296086849
0.9993204785305868 0.2497713213298133 0.0001087851853048
0.9998134370089425 0.4995295280158272 0.7506089694906850
0.2468483691034744 0.2471411888787078 0.7474894919233628
0.2527572765850201 0.4993594273016058 0.4975904251563711
0.0003323473481525 0.5001730512088559 0.2526898455931078
0.2495361596684401 0.2477360428898827 0.2531602466627487
0.9972538944376467 0.0000543560320748 0.0079104362596288
0.7476402255239610 0.7491063146997643 0.9909090314659381
0.7401753743713972 0.9995769060162175 0.7505502362530566
0.0015116758413169 0.7397512376931118 0.7583793147517371
0.9873987010988193 0.9997469156631078 0.4881636067471966
0.7407559195742451 0.7490550282817433 0.5100274506421092
0.7502028591938882 0.9976645293858063 0.2488033203744507
0.0102460328919307 0.7507053103809267 0.2405779857097808
0.9995401872531081 0.4996100594200141 0.0003682319266236
0.7480230270753885 0.2497419339958377 0.9912299671827635
0.7503230383842491 0.5004642037523652 0.7498795811308432
0.0027257171699239 0.2596656119533000 0.7584738792170929
0.9972393641831114 0.5027518266561916 0.5003791380610961
0.7410514037144896 0.2516874797765321 0.5098753084492154
0.7628124628914640 0.5003037800983561 0.2523792436705841
0.0099738351524610 0.2490445930244250 0.2407593134548569
0.5019011606698084 0.0007604028598891 0.9999598650193826
0.2517852479726239 0.7482084344743642 0.9983485910023118
0.2596207662370718 0.0013997456185275 0.7593141483552670
0.4988979804219644 0.7503371059484426 0.7506165937934487
0.5094642318511694 0.0000515875789466 0.5000276874645054
0.2600104590692975 0.7386716762327991 0.5005094586476603
0.2477196381602756 0.9997034570293252 0.2395255877544303
0.4901920703094370 0.7615352735341376 0.2485599855216153
0.5002195851676280 0.4995001885787492 0.9909586599242874
0.2521569032450326 0.2519972536497709 0.9978464414022999
0.2497656499423531 0.4987116369117560 0.7519494413987978
0.4980178751893992 0.2499180869824820 0.7519271130298979
0.5040014457897564 0.5004444223914397 0.5104000999544746
0.2598086903340761 0.2607789460266730 0.5018875423469541
0.2399975803095797 0.4998331424841597 0.2485158238619743
0.4902829588140639 0.2389681631839621 0.2485945591500820
No output files have been received yet.