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Job ce0b3484-d0c6-4bfd-abe2-cfae86ac641a

Job Information

Name
NbC
MLP
mace-mpa-0-medium
Space group
Fm-3m (225)
Materials Project
mp-aaaaabja
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-537806
Created
20260706 09:24:47
Updated
20260813 15:45:57

Melting Temperature

uMLIP: 3399 +/- 108 K
PBE Correction: 3679 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:
   5.5212605899999998        7.8082423799999994        6.3754030400000001     
   2.7606318100000000       -7.8082423799999994        7.9692537700000008     
   10.122313269999999       -2.6027474599999998       -4.7815522500000007     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.493    11.493    11.493    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   3.8418975048365854E-002   1.3721062436105307E-002   7.4093737836781637E-002
   6.2094450912311215E-002  -6.0153992870364978E-002  -1.7464053299685187E-002
   4.7531160317187765E-002   6.1790508412344090E-002  -4.2778044285468983E-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/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps
['Nb', 'C']
elements: ['Nb', '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 = -15830.146800
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 23316.666000
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 4069.068760
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 31970.701500
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -43520.585700
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -7177.692890
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 31970.701500
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 12240.721470
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 26614.596300
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -45704.564800
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -11613.548090
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 26614.596300
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 7932.922510
New scale = 1.0075
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 22271.871380
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -47800.804500
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = -13812.465900
New scale = 1.0075000000000003
==============================
Iteration 4
Current scale = 1.0075000000000003
Pressure = 22097.249640
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 4006.433140
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/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 = 6624.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6603.9720012198841
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: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 63519.989900
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -1225.069003
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/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 = 9757.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9743.3528222385758
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 109782.202100
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 62842.517500
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 18960.047930
New scale = 1.0500000000000003
==============================
Iteration 4
Current scale = 1.0500000000000003
Pressure = -14683.926480
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 5
Current scale = 1.0450000000000004
Pressure = -8362.337150
New scale = 1.0400000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/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 = 14280.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14281.688643250662
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -21707.875540
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -2843.934110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/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 = 13759.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13792.959280790743
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -20228.628186
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = 22572.527916
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = 4079.619800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 21125.667890
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -38022.798800
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = -7063.516802
New scale = 1.0325000000000009
==============================
Iteration 4
Current scale = 1.0325000000000009
Pressure = 22569.571000
Step reduced to 0.0025
New scale = 1.0350000000000008
==============================
Iteration 5
Current scale = 1.0350000000000008
Pressure = 8855.188420
New scale = 1.0375000000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 8906.667740
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -47382.886100
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = -48872.383800
New scale = 1.037500000000001
==============================
Iteration 4
Current scale = 1.037500000000001
Pressure = 4394.892370
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps
['Nb', 'C']
elements: ['Nb', '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/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/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 = 12493.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3297.0328444544002 12489.736329166662
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: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = -18496.335720
Step reduced to 0.005
New scale = 1.032500000000001
==============================
Iteration 2
Current scale = 1.032500000000001
Pressure = 20129.765690
Step reduced to 0.0025
New scale = 1.035000000000001
==============================
Iteration 3
Current scale = 1.035000000000001
Pressure = 24640.363700
New scale = 1.037500000000001
==============================
Iteration 4
Current scale = 1.037500000000001
Pressure = -8876.817160
Step reduced to 0.00125
New scale = 1.036250000000001
==============================
Iteration 5
Current scale = 1.036250000000001
Pressure = 14754.632000
Step reduced to 0.000625
New scale = 1.036875000000001
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 18855.779300
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -17802.918500
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 145.890733
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 16539.729200
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -30117.691750
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -7987.092677
New scale = 1.0450000000000008
==============================
Iteration 4
Current scale = 1.0450000000000008
Pressure = 12194.119977
Step reduced to 0.0025
New scale = 1.0475000000000008
==============================
Iteration 5
Current scale = 1.0475000000000008
Pressure = -9765.803430
Step reduced to 0.00125
New scale = 1.0462500000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0462500000000008
==============================
Iteration 1
Current scale = 1.0462500000000008
Pressure = 6327.152914
New scale = 1.0562500000000008
==============================
Iteration 2
Current scale = 1.0562500000000008
Pressure = -24151.212956
Step reduced to 0.005
New scale = 1.051250000000001
==============================
Iteration 3
Current scale = 1.051250000000001
Pressure = -7047.983532
New scale = 1.046250000000001
==============================
Iteration 4
Current scale = 1.046250000000001
Pressure = 2982.046413
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/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          = 3399.06 K
Uncertainty = 107.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3399.2445129478165 107.47441875378051
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   3399.2445129478165        107.47441875378051     
 possibilities:
 current fit
           0   3399.2445129478165        107.47441875378051     
 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  -9.998017         0.129090          1002.477962  11.707491            90.972870     -0.00000047   down        9.970e-09              
1500/1  -9.932175         0.197236          1531.683230  11.881616            -6983.263456  0.00000016    up          8.390e-09              
2000/1  -9.854703         0.254010          1972.577350  12.002162            1801.519304   0.00000046    up          7.580e-09              
2800/1  -9.708476         0.364295          2829.021145  12.350446            -3532.829590  -0.00000259   down        1.260e-09              
3200/1  -9.630335         0.416745          3236.339685  12.437725            16563.401400  -0.00001692   down        2.730e-08              
3200/2  -9.626906         0.410084          3184.607825  12.463145            13120.467485  -0.00001199   down        1.590e-07              
3200/3  -9.584654         0.410351          3186.686010  12.559781            13355.899336  -0.00001011   down        1.030e-07              
3200/4  -9.581382         0.413360          3210.055145  12.519957            22367.131850  -0.00001180   down        1.420e-07              
3600/1  -9.088249         0.454650          3530.699185  13.926698            4046.388980   0.00003465    up          2.780e-05              
3600/2  -9.045524         0.454352          3528.385540  13.985900            6329.225437   0.00002961    up          4.890e-05              
3600/3  -8.986895         0.458982          3564.343915  14.241346            6469.727245   0.00002027    up          5.970e-05              
3600/4  -9.127982         0.457611          3553.694530  13.680461            19742.935232  0.00003217    up          2.750e-05              
500/1   -10.062092        0.062961          488.939168   11.550320            2269.060073   0.00000033    up          3.010e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/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          = 3398.69 K
Uncertainty = 107.72 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/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                 = 48:38:30
Total seconds                  = 175110
Total GPU hours                = 48.64
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3398.6892550041766
STD_LMP = 107.72362899938479
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.62355824
  PBE_energy_eV_per_atom = -9.78052287
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.02732292
  PBE_energy_eV_per_atom = -9.14058226
DH_LMP_raw_PBE = 0.59623532 eV/atom
DH_LMP_PBE = 0.53037907 eV/atom
DH_PBE = 0.57408435 eV/atom
Cp_solid_PBE = 1.64640637e-04 eV/atom/K
Cp_liquid_PBE = 1.64640637e-04 eV/atom/K
Cp_avg_PBE = 1.64640637e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.63994061 eV/atom
MT_PBE = 3678.75437891 K
Submitted POSCAR 
Nb1 C1
1.0
   2.7606307999999999   -0.0000000000000000    1.5938507600000000
   0.9202099300000000    2.6027474599999998    1.5938507600000000
  -0.0000000000000000   -0.0000000000000000    3.1877015100000001
Nb C
1 1
direct
  -0.0000000000000000    0.0000000000000000   -0.0000000000000000 Nb
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.