← Back to all jobs

Job 1d18a5d5-b775-449b-9073-816360de2330

Job Information

Name
CNTh2
MLP
Allegro-OAM-L
Space group
Pmm2 (25)
Materials Project
unnamed_structure
Status
Completed
Worker
sc029-2896265
Created
20260729 21:12:56
Updated
20261015 15:09:03

Melting Temperature

uMLIP: 2998 +/- 107 K
PBE-corrected MT: 2768 ± 101 K
R2SCAN-corrected MT: 3008 ± 109 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
0.362034 ± 0.0331 eV/atom
34.931 ± 3.19 kJ/mol of atoms
0.000120774 ± 1.18e-05 eV/(atom K)
11.6529 ± 1.14 J/(mol of atoms K)
PBE
0.334247 ± 0.0315 eV/atom
32.25 ± 3.04 kJ/mol of atoms
Inherited from matched uMLIP estimate
11.6529 ± 1.14 J/(mol of atoms K)
uMLIP (R2SCAN sample set)
0.362034 ± 0.0331 eV/atom
34.931 ± 3.19 kJ/mol of atoms
0.000120774 ± 1.18e-05 eV/(atom K)
11.6529 ± 1.14 J/(mol of atoms K)
R2SCAN
0.363339 ± 0.0351 eV/atom
35.0569 ± 3.39 kJ/mol of atoms
Inherited from matched uMLIP estimate
11.6529 ± 1.14 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.

Reported heat-capacity estimates

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.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
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:
   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:   16   16   32 total:    64
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:   16   16   32 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps
['C', 'N', 'Th']
elements: ['C', 'N', 'Th']
counts: [16, 16, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 114015.581900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 70008.645000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 30573.665600
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -5300.042500
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = 12291.375910
Step reduced to 0.0025
New scale = 1.0275
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 24882.365500
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -9439.380943
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 6719.789780
Step reduced to 0.0025
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = -1403.652420
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 32998.294610
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 8956.009400
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = -18278.416770
Step reduced to 0.005
New scale = 1.0500000000000003
==============================
Iteration 4
Current scale = 1.0500000000000003
Pressure = -11820.558858
New scale = 1.0450000000000004
==============================
Iteration 5
Current scale = 1.0450000000000004
Pressure = 5324.308920
Step reduced to 0.0025
New scale = 1.0475000000000003
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 26143.901810
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = 3216.203290
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/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 = 6609.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6609.1227871274314
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: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 34544.012400
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = 16508.747900
New scale = 1.0775000000000003
==============================
Iteration 3
Current scale = 1.0775000000000003
Pressure = -8046.416814
Step reduced to 0.005
New scale = 1.0725000000000005
==============================
Iteration 4
Current scale = 1.0725000000000005
Pressure = 3404.825930
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/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 = 9706.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9746.7685091045314
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: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = 20800.450550
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = 6537.342780
New scale = 1.0925000000000005
==============================
Iteration 3
Current scale = 1.0925000000000005
Pressure = -1918.958730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/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 = 14278.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14272.719605943836
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: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = 17483.795030
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = -1821.101250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14409.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14367.065509349064
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = -3797.987959
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = 802.110380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = 9531.986210
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = -7438.174100
Step reduced to 0.005
New scale = 1.0775000000000006
==============================
Iteration 3
Current scale = 1.0775000000000006
Pressure = 2777.719060
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0825000000000005
==============================
Iteration 1
Current scale = 1.0825000000000005
Pressure = 2626.733004
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0825000000000005
==============================
Iteration 1
Current scale = 1.0825000000000005
Pressure = 11646.614660
New scale = 1.0925000000000005
==============================
Iteration 2
Current scale = 1.0925000000000005
Pressure = -10146.862771
Step reduced to 0.005
New scale = 1.0875000000000006
==============================
Iteration 3
Current scale = 1.0875000000000006
Pressure = 318.762909
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0875000000000006
==============================
Iteration 1
Current scale = 1.0875000000000006
Pressure = -6112.140490
Step reduced to 0.005
New scale = 1.0825000000000007
==============================
Iteration 2
Current scale = 1.0825000000000007
Pressure = 3964.627770
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.59 K
Uncertainty = 106.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.5276153014861 106.58266349234114
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.5276153014861        106.58266349234114     
 possibilities:
 current fit
           0   2997.5276153014861        106.58266349234114     
 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  -8.884562         0.127122          991.198835   18.810185            1175.449327   -0.00000005   down        1.660e-08           Pm (6)   
1500/1  -8.771113         0.193562          1509.248935  19.193278            4453.472344   -0.00000110   down        7.390e-08           P1 (1)   
2000/1  -8.687722         0.260644          2032.306705  19.447024            8788.092694   -0.00000713   down        2.490e-08           P1 (1)   
2800/1  -8.564600         0.360557          2811.350390  20.243867            -6558.053005  -0.00002077   down        1.070e-07           P1 (1)   
2800/2  -8.496233         0.366394          2856.864825  20.733084            -8067.367269  -0.00000861   down        1.030e-07           P1 (1)   
2800/3  -8.546206         0.355960          2775.508625  20.039832            5339.228368   -0.00000741   down        4.800e-07           P1 (1)   
2800/4  -8.429833         0.360110          2807.869970  21.211522            -4003.384124  -0.00000574   down        6.060e-07           P1 (1)   
3200/1  -8.153151         0.404979          3157.721885  23.016289            2432.349681   0.00001035    up          4.110e-05           P1 (1)   
3200/2  -8.123942         0.404467          3153.729710  23.051513            10173.002123  0.00001974    up          3.600e-05           P1 (1)   
3200/3  -8.168245         0.411258          3206.680640  22.892308            5085.403257   -0.00000064   down        5.350e-05           P1 (1)   
3200/4  -8.209137         0.409823          3195.496730  22.210642            10465.675455  0.00001487    up          4.260e-06           P1 (1)   
3600/1  -8.060591         0.461707          3600.045960  23.779313            3137.226870   0.00000879    up          7.500e-05           P1 (1)   
500/1   -8.967315         0.063091          491.934117   18.555830            -1179.422933  0.00000022    up          7.390e-09           Pmm2 (25)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.61 K
Uncertainty = 106.42 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 49
Total wall time                 = 3:46:30
Total seconds                  = 13590
Total GPU hours                = 3.77
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.60973551875
STD_LMP = 106.42105538835567
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.50310410
  PBE_energy_eV_per_atom = -8.56671064
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 2.87459080e-02 eV/atom
  SEM_PBE_solid = 2.71544749e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.14107012
  PBE_energy_eV_per_atom = -8.23246337
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.63697497e-02 eV/atom
  SEM_PBE_liquid = 1.60613535e-02 eV/atom
DH_LMP_raw_PBE = 0.36203398 eV/atom
DH_LMP_PBE = 0.36203398 eV/atom
DH_PBE = 0.33424727 eV/atom
STD_DH_LMP_PBE = 3.30801440e-02 eV/atom
STD_DH_PBE = 3.15488920e-02 eV/atom
COV_DH_PBE_LMP = 1.03971140e-03 (eV/atom)^2
DH_raw_PBE = 0.33424727 eV/atom
MT_PBE = 2767.53817040 K
STD_PBE = 101.09818655 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2997.60973551875
STD_LMP = 106.42105538835567
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.50310410
  R2SCAN_energy_eV_per_atom = -42.09626932
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 2.87459080e-02 eV/atom
  SEM_R2SCAN_solid = 3.08506164e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.14107012
  R2SCAN_energy_eV_per_atom = -41.73293022
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.63697497e-02 eV/atom
  SEM_R2SCAN_liquid = 1.68185171e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.36203398 eV/atom
DH_LMP_R2SCAN = 0.36203398 eV/atom
DH_R2SCAN = 0.36333911 eV/atom
STD_DH_LMP_R2SCAN = 3.30801440e-02 eV/atom
STD_DH_R2SCAN = 3.51372032e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.16047318e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.36333911 eV/atom
MT_R2SCAN = 3008.41603603 K
STD_R2SCAN = 109.18830870 K
=== DFT corrections end ===
Submitted POSCAR 
title
1.
0.000000000 0.000000000 -9.425732000
0.000000000 -9.425732000 0.000000000
-9.425732000 0.000000000 0.000000000
C   N  Th
16 16 32
Cartesian
-7.069299000 -7.069299000 -7.069299000    C
-7.069299000 -9.425732000 -9.425732000    C
-7.069299000 -2.356433000 -7.069299000    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 -4.712866000    C
-2.356433000 -4.712866000 -9.425732000    C
-9.425732000 -9.425732000 -2.356433000    C
-9.425732000 -2.356433000 -9.425732000    C
-7.069299000 -4.712866000 -4.712866000    C
-7.069299000 -2.356433000 -2.356433000    C
-4.712866000 -4.712866000 -2.356433000    C
-9.425732000 -4.712866000 -2.356433000    C
-7.069299000 -9.425732000 -4.712866000    N
-4.712866000 -9.425732000 -7.069299000    N
-9.425732000 -9.425732000 -7.069299000    N
-7.069299000 -4.712866000 -9.425732000    N
-2.356433000 -9.425732000 -9.425732000    N
-4.712866000 -4.712866000 -7.069299000    N
-4.712866000 -7.069299000 -4.712866000    N
-2.356433000 -7.069299000 -7.069299000    N
-2.356433000 -2.356433000 -7.069299000    N
-2.356433000 -7.069299000 -2.356433000    N
-9.425732000 -4.712866000 -7.069299000    N
-9.425732000 -7.069299000 -4.712866000    N
-4.712866000 -2.356433000 -4.712866000    N
-2.356433000 -4.712866000 -4.712866000    N
-2.356433000 -2.356433000 -2.356433000    N
-9.425732000 -2.356433000 -4.712866000    N
-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

Returned Output Files

No output files have been received yet.