Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.716719 ± 0.0184 eV/atom
69.1529 ± 1.77 kJ/mol of atoms
|
0.000188713 ± 7.13e-06
eV/(atom K)
18.208 ± 0.688 J/(mol of atoms K)
|
| PBE |
0.660142 ± 0.0181 eV/atom
63.694 ± 1.74 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.208 ± 0.688 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.716719 ± 0.0184 eV/atom
69.1529 ± 1.77 kJ/mol of atoms
|
0.000188713 ± 7.13e-06
eV/(atom K)
18.208 ± 0.688 J/(mol of atoms K)
|
| R2SCAN |
0.71976 ± 0.0204 eV/atom
69.4463 ± 1.97 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.208 ± 0.688 J/(mol of atoms K)
|
ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.
ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.
| Sample set | Cp,solid | Cp,liquid |
|---|---|---|
| uMLIP (PBE sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| 11.0463 ± 0.0729 | 13.8381 ± 0.551 | 2.7918 ± 0.553 |
=======================================================================================================
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
10.388892850000000 7.3460536000000003 -5.9980228100000019
-6.9259286099999997 2.4486845200000000 -11.996059830000000
-6.0601874699999998 12.243422760000000 4.4985226899999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.067 14.067 14.383 84.899 90.000 84.784
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
5.5932926661787452E-002 -3.7722175993764449E-002 -2.6015320641081339E-002
3.6791226046678012E-002 3.6791387886955084E-003 5.8865943403278907E-002
-2.4782916685034923E-002 -6.0830794627215627E-002 2.7035908664119587E-002
In SUPER-cell, number of atoms: 148 148 total: 296
POSCAR_STRCT atoms = 296
Accepted radius = 14 with 296 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/2c297a89-80df-42aa-8dd2-367147a08cd5/TiN/Dir_lammps
['Ti', 'N']
elements: ['Ti', 'N']
counts: [148, 148]
solid atom IDs: 1:296
liquid atom IDs: 297:592
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -4149.46719
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 resolved; 1/5 attempts
1000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 28111.7284
Pressure trial 2: scale=1.01
Pressure = -37298.0663
Pressure trial 3: scale=1.0050000000000001
Pressure = -4599.059582
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 resolved; 1/5 attempts
1500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0050000000000001
Pressure = 28915.841
Pressure trial 2: scale=1.0150000000000001
Pressure = -35306.9175
Pressure trial 3: scale=1.0100000000000002
Pressure = -3850.075398
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 resolved; 1/5 attempts
2000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0100000000000002
Pressure = 36232.13129
Pressure trial 2: scale=1.0200000000000002
Pressure = -18989.02915
Pressure trial 3: scale=1.0150000000000003
Pressure = 4729.48113
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 resolved; 1/5 attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
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 = 6603.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6614.4277926441509
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0150000000000003
Pressure = 191517.023
Pressure trial 2: scale=1.0250000000000004
Pressure = 136125.8573
Pressure trial 3: scale=1.0350000000000004
Pressure = 78842.8104
Pressure trial 4: scale=1.0450000000000004
Pressure = 50251.4705
Pressure trial 5: scale=1.0550000000000004
Pressure = 9364.31227
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
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 9737.7025273428044
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0550000000000004
Pressure = 64836.0094
Pressure trial 2: scale=1.0650000000000004
Pressure = 28797.7714
Pressure trial 3: scale=1.0750000000000004
Pressure = 8622.27246
Pressure trial 4: scale=1.0850000000000004
Pressure = -15030.42218
Pressure trial 5: scale=1.0800000000000005
Pressure = -9825.41823
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
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 = 12726.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12767.725878286343
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0800000000000005
Pressure = 29381.2003
Pressure trial 2: scale=1.0900000000000005
Pressure = 11584.1706
Pressure trial 3: scale=1.1000000000000005
Pressure = 8620.54679
Pressure trial 4: scale=1.1100000000000005
Pressure = -5413.21852
Pressure trial 5: scale=1.1050000000000006
Pressure = 2360.46215
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
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 = 17739.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17706.531189091045
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.1050000000000006
Pressure = -9727.666864
Pressure trial 2: scale=1.1000000000000008
Pressure = -11995.80231
Pressure trial 3: scale=1.0950000000000009
Pressure = -4811.09296
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
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 = 17726.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17734.795173277475
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 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0800000000000005
Pressure = 1846.63497
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0800000000000005
Pressure = -1580.37945
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0800000000000005
Pressure = -206.980617
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 4/4 resolved; 4/8 attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0950000000000009
Pressure = -17046.692141
Pressure trial 2: scale=1.090000000000001
Pressure = -6415.80339
Pressure trial 3: scale=1.085000000000001
Pressure = -2157.74349
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.085000000000001
Pressure = -3116.23676
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.085000000000001
Pressure = 7097.047346
Pressure trial 2: scale=1.095000000000001
Pressure = -9123.51664
Pressure trial 3: scale=1.0900000000000012
Pressure = -9009.748721
Pressure trial 4: scale=1.0850000000000013
Pressure = -488.78857
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 resolved; 4/8 attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
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 = 3797.39 K
Uncertainty = 105.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.1971606136844 105.98286667752718
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 3797.1971606136844 105.98286667752718
possibilities:
current fit
0 3797.1971606136844 105.98286667752718
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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check
1000/1 -9.702535 0.128979 999.516486 9.921400 -2134.906202 0.00000002 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -9.633910 0.193641 1500.605980 10.077469 -584.871423 -0.00000044 down 2.86048665e-09 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -9.548765 0.259107 2007.928385 10.263701 882.087882 -0.00000036 down 1.45336682e-08 P1 (1) solid solid solid 0.00000000e+00 3.70451217e-08 Both original halves agree 11100 RESOLVED
2800/1 -9.436788 0.363104 2813.847775 10.465640 16576.094120 -0.00002905 down 1.82803476e-07 P1 (1) solid solid solid 1.44485712e-07 2.16968696e-07 Both original halves agree 11100 RESOLVED
3600/1 -9.259099 0.467036 3619.264160 10.972799 -665.092535 -0.00002419 down 1.14985744e-07 P1 (1) solid solid solid 1.37785607e-07 9.21858804e-08 Both original halves agree 21100 RESOLVED
3600/2 -9.205625 0.467508 3622.921135 11.194135 -15183.828130 -0.00001985 down 1.51794504e-06 P1 (1) solid solid solid 0.00000000e+00 2.95639301e-06 Both original halves agree 21200 RESOLVED
3600/3 -9.258599 0.467295 3621.270305 10.889288 14777.469500 -0.00002454 down 2.49010915e-07 P1 (1) solid solid solid 2.41062604e-07 0.00000000e+00 Both original halves agree 21300 RESOLVED
3600/4 -9.263799 0.474132 3674.254160 10.956231 -1501.248081 -0.00002234 down 4.61964742e-07 P1 (1) solid solid solid 1.55268123e-07 7.68661361e-07 Both original halves agree 21400 RESOLVED
4000/1 -8.576708 0.513491 3979.260385 13.522444 24158.983715 0.00001144 up 1.14471998e-04 P1 (1) liquid liquid liquid 1.40243904e-04 8.87000912e-05 Both original halves agree 11100 RESOLVED
4000/2 -8.594382 0.515021 3991.115020 13.291052 32588.998650 0.00002121 up 1.27402085e-04 P1 (1) liquid liquid liquid 1.41187249e-04 1.13616920e-04 Both original halves agree 11200 RESOLVED
4000/3 -8.499368 0.512537 3971.864625 14.536846 -6164.042997 0.00000836 up 1.51916436e-04 P1 (1) liquid liquid liquid 1.44786311e-04 1.59046560e-04 Both original halves agree 31300 RESOLVED
4000/4 -8.519848 0.514234 3985.020875 14.325795 2681.208731 0.00001426 up 1.54482466e-04 P1 (1) liquid liquid liquid 1.66695304e-04 1.42269628e-04 Both original halves agree 21400 RESOLVED
4400/1 -8.463247 0.568665 4406.824495 14.078705 15162.874245 0.00000896 up 1.48892196e-04 P1 (1) liquid liquid liquid 1.54736823e-04 1.43047570e-04 Both original halves agree 11100 RESOLVED
500/1 -9.770166 0.065141 504.807517 9.752879 1838.133940 -0.00000011 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
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 = 3797.94 K
Uncertainty = 105.54 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/2c297a89-80df-42aa-8dd2-367147a08cd5/TiN/Dir_lammps/cost_table.out
Collected 53 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 53
Total wall time = 4:40:01
Total seconds = 16801
Total GPU hours = 4.67
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.9379608167355
STD_LMP = 105.54046829919207
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.25921508
PBE_energy_eV_per_atom = -9.33705746
N_solid_PBE = 4
SEM_lammps_solid_PBE = 1.17805381e-02 eV/atom
SEM_PBE_solid = 1.12473445e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.54249573
PBE_energy_eV_per_atom = -8.67691564
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 1.40997096e-02 eV/atom
SEM_PBE_liquid = 1.41447027e-02 eV/atom
DH_LMP_raw_PBE = 0.71671934 eV/atom
DH_LMP_PBE = 0.71671934 eV/atom
DH_PBE = 0.66014182 eV/atom
STD_DH_LMP_PBE = 1.83734289e-02 eV/atom
STD_DH_PBE = 1.80713966e-02 eV/atom
COV_DH_PBE_LMP = 3.30560095e-04 (eV/atom)^2
DH_raw_PBE = 0.66014182 eV/atom
MT_PBE = 3498.13036587 K
STD_PBE = 97.78989783 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.9379608167355
STD_LMP = 105.54046829919207
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.25921508
R2SCAN_energy_eV_per_atom = -12.47400087
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 1.17805381e-02 eV/atom
SEM_R2SCAN_solid = 1.24335748e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.54249573
R2SCAN_energy_eV_per_atom = -11.75424066
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 1.40997096e-02 eV/atom
SEM_R2SCAN_liquid = 1.61629894e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.71671934 eV/atom
DH_LMP_R2SCAN = 0.71671934 eV/atom
DH_R2SCAN = 0.71976021 eV/atom
STD_DH_LMP_R2SCAN = 1.83734289e-02 eV/atom
STD_DH_R2SCAN = 2.03920575e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.74123451e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.71976021 eV/atom
MT_R2SCAN = 3814.05170960 K
STD_R2SCAN = 106.63115472 K
=== DFT corrections end ===
Ti1 N1 1.0 2.5972232200000001 0.0000000000000000 1.4995082399999999 0.8657410800000001 2.4486845499999998 1.4995082399999999 0.0000000100000000 0.0000000100000000 2.9990144500000002 Ti N 1 1 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Ti 0.5000000000000000 0.5000000000000000 0.5000000000000000 N
No output files have been received yet.