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 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 22 32 total: 54
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 22 32 total: 54
POSCAR_STRCT atoms = 54
Accepted radius = 11 with 54 atoms
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/projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [22, 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 = 371.671903
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 = 15065.204450
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -24988.846300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6042.665621
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 15065.207866
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 4211.507930
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 = 20646.553160
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -17004.941010
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 93.115534
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 = 15684.829633
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -19657.612720
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -3236.241330
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/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 = 6625.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6619.6099938636153
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 = 22573.989140
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -11040.731630
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 2978.588262
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/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 = 9742.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9728.7168438416193
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: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 42809.636800
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 5975.002420
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -18155.128933
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = -141.653475
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/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 = 12745.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12754.305384175705
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: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 50920.821250
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = 28626.250600
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = 11016.697680
New scale = 1.0625000000000007
==============================
Iteration 4
Current scale = 1.0625000000000007
Pressure = -5165.414358
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 5
Current scale = 1.0575000000000008
Pressure = -1711.964800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/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 = 17732.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17719.765152365366
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: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = -14653.406539
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -8925.398620
New scale = 1.047500000000001
==============================
Iteration 3
Current scale = 1.047500000000001
Pressure = 7518.394060
Step reduced to 0.0025
New scale = 1.050000000000001
==============================
Iteration 4
Current scale = 1.050000000000001
Pressure = -3428.417411
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17764.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17688.362225584118
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 0 1 1
4400 0 1 1
=== 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
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -7563.105753
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 2
Current scale = 1.0275000000000007
Pressure = 3313.466920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 8384.420359
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -17580.706460
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -4680.696823
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = -10762.950630
Step reduced to 0.005
New scale = 1.027500000000001
==============================
Iteration 2
Current scale = 1.027500000000001
Pressure = 3618.851322
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = -19658.535024
Step reduced to 0.005
New scale = 1.045000000000001
==============================
Iteration 2
Current scale = 1.045000000000001
Pressure = -9306.801610
New scale = 1.0400000000000011
==============================
Iteration 3
Current scale = 1.0400000000000011
Pressure = 10973.648210
Step reduced to 0.0025
New scale = 1.042500000000001
==============================
Iteration 4
Current scale = 1.042500000000001
Pressure = 3291.704237
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.042500000000001
==============================
Iteration 1
Current scale = 1.042500000000001
Pressure = -6349.677170
Step reduced to 0.005
New scale = 1.0375000000000012
==============================
Iteration 2
Current scale = 1.0375000000000012
Pressure = 10197.082940
Step reduced to 0.0025
New scale = 1.0400000000000011
==============================
Iteration 3
Current scale = 1.0400000000000011
Pressure = -517.175030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0400000000000011
==============================
Iteration 1
Current scale = 1.0400000000000011
Pressure = -1634.594544
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/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 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3797.71 K
Uncertainty = 105.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3798.1314181944895 105.70976343838363
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 0 4 4
4400 0 1 1
current fit
1 3798.1314181944895 105.70976343838363
possibilities:
current fit
0 3798.1314181944895 105.70976343838363
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 -9.384616 0.127553 996.015370 15.872764 1241.207443 0.00000008 up 1.650e-08
1500/1 -9.312078 0.189063 1476.321010 16.067172 1383.061256 0.00000063 up 1.810e-08
2000/1 -9.235767 0.252710 1973.321940 16.291591 -249.285390 0.00000010 up 4.450e-08
2800/1 -9.094688 0.346593 2706.422755 16.686006 -2223.889975 0.00000323 up 4.030e-08
3600/1 -8.868143 0.453037 3537.599250 17.118939 7759.238379 0.00001166 up 2.350e-07
3600/2 -8.952064 0.464431 3626.571910 17.136152 -5334.172108 0.00000189 up 1.860e-07
3600/3 -8.958214 0.457745 3574.361785 17.006561 3646.769358 -0.00000407 down 2.850e-07
3600/4 -8.950885 0.455846 3559.535855 17.122174 -2881.077385 -0.00000041 down 4.460e-08
4000/1 -8.270992 0.515181 4022.865570 18.813979 1608.172048 0.00000731 up 1.210e-04
4000/2 -8.282601 0.511254 3992.199905 18.807184 -1355.956512 0.00000436 up 4.230e-05
4000/3 -8.286235 0.502202 3921.511680 18.683790 5882.323900 0.00002034 up 7.910e-05
4000/4 -8.296802 0.507846 3965.584080 18.481196 13474.368160 0.00002815 up 7.520e-05
4400/1 -8.201222 0.579195 4522.727630 19.225031 2140.664251 0.00000533 up 7.590e-05
500/1 -9.450970 0.062747 489.969884 15.718066 706.281541 0.00000052 up 1.590e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/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 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3797.81 K
Uncertainty = 105.34 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/531f9085-a2ca-4ef6-a1c6-8d0e22de9f9e/C22Zr32/Dir_lammps/cost_table.out
Collected 57 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 57
Total wall time = 4:59:42
Total seconds = 17982
Total GPU hours = 5.00
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3797.8089179885574
STD_LMP = 105.3361216909849
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.91233102
PBE_energy_eV_per_atom = -9.01765623
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.27754560
PBE_energy_eV_per_atom = -8.42788772
DH_LMP_raw_PBE = 0.63478542 eV/atom
DH_LMP_PBE = 0.55967409 eV/atom
DH_PBE = 0.51465719 eV/atom
Cp_solid_PBE = 1.70672929e-04 eV/atom/K
Cp_liquid_PBE = 2.04883681e-04 eV/atom/K
Cp_avg_PBE = 1.87778305e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.58976851 eV/atom
MT_PBE = 3492.33542487 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C Zr 22 32 Cartesian -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -9.425732000 -9.425732000 -7.069299000 C -7.069299000 -4.712866000 -9.425732000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -9.425732000 C -4.712866000 -4.712866000 -7.069299000 C -4.712866000 -7.069299000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -2.356433000 -7.069299000 -2.356433000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -4.712866000 -7.069299000 C -9.425732000 -7.069299000 -4.712866000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -4.712866000 -2.356433000 -4.712866000 C -2.356433000 -2.356433000 -2.356433000 C -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.