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Job b45fddcb-83ca-4182-9e82-8d0fd4a64103

Job Information

Name
TiC
MLP
mace-mpa-0-medium
Space group
Fm-3m (225)
Materials Project
mp-aaaaaayh
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-537806
Created
20260706 09:24:46
Updated
20260813 15:45:08

Melting Temperature

uMLIP: 3399 +/- 108 K
PBE Correction: 3469 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
SLUSCHI Output
Download SLUSCHI.out 
=======================================================================================================
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:
   5.3049061799999997        7.5022719300000000        6.1255766800000000     
   2.6524500299999998       -7.5022719300000000        7.6569739100000005     
   9.7256569099999997       -2.5007573100000000       -4.5941855700000005     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.043    11.043    11.043    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   3.9985880419748050E-002   1.4280680546726396E-002   7.7115599619064959E-002
   6.4626883464132576E-002  -6.2607292512894472E-002  -1.8176339162983182E-002
   4.9469661052744252E-002   6.4310559368567527E-002  -4.4522694947469826E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps
['Ti', 'C']
elements: ['Ti', 'C']
counts: [66, 66]
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 = -4347.470772
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 = 21932.109900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -39944.941000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -11268.086610
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 21932.109900
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 5025.130550
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 19417.582300
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -38786.369500
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -10549.810050
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 19417.582300
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 4146.369618
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 = 31115.554400
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -24989.732300
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 1969.344343
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/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 = 6617.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.9146105124491
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 = 91834.984700
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 32042.088320
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -5993.660254
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = 19056.712100
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 5
Current scale = 1.0300000000000005
Pressure = 8900.065699
New scale = 1.0325000000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/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 = 9748.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9745.0672489443004
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 87761.732700
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 43719.709550
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = 23545.230000
New scale = 1.0625000000000004
==============================
Iteration 4
Current scale = 1.0625000000000004
Pressure = -17979.886238
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 5
Current scale = 1.0575000000000006
Pressure = 6640.933162
Step reduced to 0.0025
New scale = 1.0600000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14268.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14305.126183833447
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -61972.879900
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -44825.397700
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -45345.987900
New scale = 1.0450000000000008
==============================
Iteration 4
Current scale = 1.0450000000000008
Pressure = -21154.065380
New scale = 1.040000000000001
==============================
Iteration 5
Current scale = 1.040000000000001
Pressure = -3368.619234
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/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
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13755.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13789.640433633716
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = 10153.386240
New scale = 1.050000000000001
==============================
Iteration 2
Current scale = 1.050000000000001
Pressure = -22726.279300
Step reduced to 0.005
New scale = 1.045000000000001
==============================
Iteration 3
Current scale = 1.045000000000001
Pressure = -15643.212511
New scale = 1.0400000000000011
==============================
Iteration 4
Current scale = 1.0400000000000011
Pressure = -5466.744795
New scale = 1.0350000000000013
==============================
Iteration 5
Current scale = 1.0350000000000013
Pressure = 31674.202500
Step reduced to 0.0025
New scale = 1.0375000000000012
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0375000000000012
==============================
Iteration 1
Current scale = 1.0375000000000012
Pressure = 24757.273440
New scale = 1.0475000000000012
==============================
Iteration 2
Current scale = 1.0475000000000012
Pressure = -8622.921582
Step reduced to 0.005
New scale = 1.0425000000000013
==============================
Iteration 3
Current scale = 1.0425000000000013
Pressure = -11127.228620
New scale = 1.0375000000000014
==============================
Iteration 4
Current scale = 1.0375000000000014
Pressure = 30270.078952
Step reduced to 0.0025
New scale = 1.0400000000000014
==============================
Iteration 5
Current scale = 1.0400000000000014
Pressure = 30765.541800
New scale = 1.0425000000000013
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0425000000000013
==============================
Iteration 1
Current scale = 1.0425000000000013
Pressure = 7985.020240
New scale = 1.0525000000000013
==============================
Iteration 2
Current scale = 1.0525000000000013
Pressure = -13682.043334
Step reduced to 0.005
New scale = 1.0475000000000014
==============================
Iteration 3
Current scale = 1.0475000000000014
/projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps
['Ti', 'C']
elements: ['Ti', 'C']
counts: [66, 66]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    3200 |        3 |        0 |        3
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3297.03 K
Uncertainty = 12434.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3297.0328444544002 12501.444816850879
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 3 0 3
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0425000000000013
==============================
Iteration 1
Current scale = 1.0425000000000013
Pressure = 19669.304680
New scale = 1.0525000000000013
==============================
Iteration 2
Current scale = 1.0525000000000013
Pressure = -32997.929600
Step reduced to 0.005
New scale = 1.0475000000000014
==============================
Iteration 3
Current scale = 1.0475000000000014
Pressure = 10206.086510
Step reduced to 0.0025
New scale = 1.0500000000000014
==============================
Iteration 4
Current scale = 1.0500000000000014
Pressure = -6024.600020
Step reduced to 0.00125
New scale = 1.0487500000000014
==============================
Iteration 5
Current scale = 1.0487500000000014
Pressure = 9474.560740
Step reduced to 0.000625
New scale = 1.0493750000000015
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -555.818502
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -19770.836980
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -216.797875
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 19585.837620
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = -13906.227300
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 3
Current scale = 1.0600000000000007
Pressure = -7593.986501
New scale = 1.0550000000000008
==============================
Iteration 4
Current scale = 1.0550000000000008
Pressure = 9828.484720
Step reduced to 0.0025
New scale = 1.0575000000000008
==============================
Iteration 5
Current scale = 1.0575000000000008
Pressure = -1497.321010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.95 K
Uncertainty = 107.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3399.2064691735541 107.45081899285627
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
 current fit
           1   3399.2064691735541        107.45081899285627     
 possibilities:
 current fit
           0   3399.2064691735541        107.45081899285627     
 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  -9.230658         0.129199          1003.331012  10.446697            -5758.256500   0.00000013    up          1.980e-09              
1500/1  -9.160723         0.192971          1498.562825  10.555681            2138.328252    0.00000015    up          6.880e-09              
2000/1  -9.085193         0.256992          1995.732940  10.715655            113.297229     -0.00000051   down        8.810e-09              
2800/1  -8.916508         0.357529          2776.484175  11.043743            8706.718997    -0.00000478   down        1.130e-08              
3200/1  -8.764974         0.410113          3184.839550  11.533442            -1170.648521   -0.00000588   down        1.580e-07              
3200/2  -8.791464         0.411757          3197.605590  11.460619            -6257.752726   -0.00000736   down        2.050e-08              
3200/3  -8.723060         0.416736          3236.272435  11.823696            -26001.383800  -0.00001042   down        1.050e-07              
3200/4  -8.680985         0.410587          3188.514085  11.718892            4081.474045    -0.00000179   down        1.820e-07              
3600/1  -8.159686         0.460622          3577.078180  12.953282            13871.198040   0.00001319    up          1.240e-04              
3600/2  -8.160246         0.452646          3515.138440  12.813967            28154.831100   0.00003889    up          1.140e-04              
3600/3  -8.139490         0.460443          3575.687095  13.118839            6424.061560    0.00001389    up          8.850e-05              
3600/4  -8.148530         0.461328          3582.559680  13.068609            3380.555783    0.00001078    up          8.330e-05              
500/1   -9.298560         0.064358          499.791636   10.281371            2656.024226    0.00000009    up          2.730e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.46 K
Uncertainty = 107.96 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/cost_table.out
Collected 65 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 65
Total wall time                 = 49:33:50
Total seconds                  = 178430
Total GPU hours                = 49.56
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3398.463794690046
STD_LMP = 107.96262913845003
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.74256903
  PBE_energy_eV_per_atom = -8.75858907
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.13150483
  PBE_energy_eV_per_atom = -8.13650098
DH_LMP_raw_PBE = 0.61106420 eV/atom
DH_LMP_PBE = 0.53123744 eV/atom
DH_PBE = 0.54226132 eV/atom
Cp_solid_PBE = 1.99566917e-04 eV/atom/K
Cp_liquid_PBE = 1.99566917e-04 eV/atom/K
Cp_avg_PBE = 1.99566917e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.62208809 eV/atom
MT_PBE = 3468.98644979 K
Submitted POSCAR 
Ti1 C1
1.0
   2.6524520699999998    0.0000000000000000    1.5313941700000000
   0.8841513700000000    2.5007573100000000    1.5313941700000000
  -0.0000000000000000   -0.0000000000000000    3.0627893600000000
Ti C
1 1
direct
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ti
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.