← Back to all jobs

Job de0cc9ba-45aa-489f-8cd4-fee494815182

Job Information

Name
CsTiAlO4
MLP
Allegro-OAM-L
Space group
Imm2 (44)
Materials Project
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-3165817
Created
20260729 11:48:52
Updated
20260813 15:46:27

Melting Temperature

uMLIP: 2500 +/- 92 K
PBE Correction: 2216 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:
   0.0000000000000000        0.0000000000000000       -10.144488000000001     
   0.0000000000000000        9.1620240000000006        0.0000000000000000     
   11.643280000000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.144     9.162    11.643    90.000    90.000    90.000
In UNIT-cell, number of atoms:    2    2    2    8 total:    14
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        8.5886451240543907E-002
   0.0000000000000000       0.10914618865875050       -0.0000000000000000     
  -9.8575699434017769E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:    8    8    8   32 total:   56
POSCAR_STRCT atoms = 56
Accepted radius = 11 with 56 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps
['Cs', 'Ti', 'Al', 'O']
elements: ['Cs', 'Ti', 'Al', 'O']
counts: [8, 8, 8, 32]
solid atom IDs: 1:56
liquid atom IDs: 57:112
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 = 4805.536139
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 = 6784.722400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -4964.901394
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 4893.596152
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 11617.233210
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 5367.584130
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 5326.138000
New scale = 1.04
==============================
Iteration 4
Current scale = 1.04
Pressure = -565.941580
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/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 = 6607.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.1658627035558
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 4143.114840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10802.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10793.116381383603
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1262.856280
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10868.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10871.859504189513
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 6899.735540
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -10966.064692
Step reduced to 0.005
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -5749.035940
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = -2554.066940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 1242.257879
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 4060.383520
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1118.927788
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 6977.868370
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -3716.730490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 7739.575970
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = -10104.529040
Step reduced to 0.005
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = -6757.997750
New scale = 1.0500000000000003
==============================
Iteration 4
Current scale = 1.0500000000000003
Pressure = -5252.051510
New scale = 1.0450000000000004
==============================
Iteration 5
Current scale = 1.0450000000000004
Pressure = 2325.901449
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        3 |        1 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2413.52 K
Uncertainty = 9200.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2413.5200172144005 9179.4606177914884
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 4898.149600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2961.756700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2909.271360
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        3 |        1 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2502.33 K
Uncertainty = 178.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2502.5155602228465 179.54687114524035
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
 current fit
           1   2502.5155602228465        179.54687114524035     
 possibilities:
 current fit
           0   2502.5155602228465        179.54687114524035     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 2958.208500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 5218.911600
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 4703.558689
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -2603.164230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -3147.993296
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1838.165400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -2984.427289
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1790.479718
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1459.179620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        6 |        2 |        8
    2600 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2499.58 K
Uncertainty = 91.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2499.5343910895122 91.268781132914540
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2600 1 3 4
2800 0 4 4
 current fit
           1   2499.5343910895122        91.268781132914540     
 possibilities:
 current fit
           1   2499.7758535839175        91.229534660012149     
 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  -7.327048         0.126853          990.221806   19.674218            1800.906825   0.00000030    up          2.490e-09              
1500/1  -7.261585         0.194418          1517.632165  20.053585            -864.744332   0.00000049    up          3.750e-08              
2000/1  -7.062865         0.258935          2021.258690  22.225337            1739.595440   0.00000117    up          2.200e-06              
2000/2  -7.078666         0.254250          1984.681485  22.027664            -2195.513898  0.00000055    up          2.120e-06              
2000/3  -7.093118         0.263723          2058.632145  21.864801            -527.825248   -0.00000499   down        8.380e-07              
2000/4  -7.091395         0.257332          2008.738335  22.212382            2306.858495   -0.00000119   down        8.370e-07              
2400/1  -6.981311         0.303398          2368.334205  22.622421            3800.685356   0.00000519    up          2.000e-05              
2400/2  -7.028792         0.307269          2398.554980  22.249662            4759.918283   0.00000025    up          7.670e-07              
2400/3  -7.005703         0.311449          2431.179720  22.747974            2998.887861   0.00000181    up          1.400e-06              
2400/4  -6.991136         0.305767          2386.829030  22.469008            3473.365936   0.00000208    up          6.080e-07              
2400/5  -6.967804         0.299536          2338.188955  22.930755            -8061.374198  0.00000344    up          7.020e-06              
2400/6  -7.009019         0.304745          2378.849695  22.528591            -3719.176559  -0.00000060   down        3.890e-07              
2400/7  -6.982695         0.307071          2397.003475  22.891814            3963.551987   0.00000150    up          3.640e-07              
2400/8  -6.968234         0.306214          2390.313020  22.521158            4389.685818   -0.00000439   down        2.190e-07              
2600/1  -6.964039         0.330049          2576.376505  22.867903            3560.230505   -0.00000766   down        6.450e-08              
2600/2  -6.911828         0.330183          2577.420815  23.461927            9366.106356   0.00000304    up          9.650e-06              
2600/3  -6.909495         0.323542          2525.577575  23.464592            10093.580013  0.00000008    up          1.200e-05              
2600/4  -6.907653         0.332853          2598.262410  23.887798            8429.542151   -0.00000442   down        1.300e-05              
2800/1  -6.857571         0.353060          2755.996510  23.372834            8235.410385   0.00000796    up          2.530e-05              
2800/2  -6.871582         0.355945          2778.516350  23.197547            9762.949660   -0.00000040   down        2.720e-05              
2800/3  -6.860974         0.355773          2777.174160  23.367852            1231.684013   -0.00000083   down        2.230e-05              
2800/4  -6.888173         0.357914          2793.885700  23.200420            9515.089202   0.00000072    up          1.650e-05              
500/1   -7.389107         0.063237          493.633474   19.495539            614.827980    -0.00000019   down        1.950e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        6 |        2 |        8
    2600 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2499.63 K
Uncertainty = 91.51 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/cost_table.out
Collected 59 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 59
Total wall time                 = 5:48:17
Total seconds                  = 20897
Total GPU hours                = 5.80
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2499.629441609368
STD_LMP = 91.50777424555491
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.98971481
  PBE_energy_eV_per_atom = -6.99053210
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.94382159
  PBE_energy_eV_per_atom = -6.94722731
DH_LMP_raw_PBE = 0.04589322 eV/atom
DH_LMP_PBE = 0.02278254 eV/atom
DH_PBE = 0.02019411 eV/atom
Cp_solid_PBE = 2.19269308e-04 eV/atom/K
Cp_liquid_PBE = 2.86276786e-04 eV/atom/K
Cp_avg_PBE = 2.52773047e-04 eV/atom/K
DeltaT_PBE = 91.43 K
DH_raw_PBE = 0.04330479 eV/atom
MT_PBE = 2215.63468341 K
Submitted POSCAR
Cs2 Ti2 Al2 O8
1.0
  -2.9108200000000002    4.5810120000000003    5.0722440000000004
   2.9108200000000002   -4.5810120000000003    5.0722440000000004
   2.9108200000000002    4.5810120000000003   -5.0722440000000004
Cs Ti Al O
2 2 2 8
direct
   0.4515070000000000    0.9515070000000000    0.5000000000000000 Cs
   0.0483340000000000    0.0483340000000000    0.0000000000000000 Cs
   0.4693010000000000    0.6685470000000000    0.8007530000000000 Ti
   0.8677940000000000    0.6685470000000000    0.1992470000000000 Ti
   0.6426880000000000    0.3307850000000000    0.3119030000000000 Al
   0.0188820000000000    0.3307850000000000    0.6880970000000000 Al
   0.0192810000000000    0.4965650000000000    0.0120170000000000 O
   0.0192810000000000    0.0072630000000000    0.5227150000000000 O
   0.4845480000000000    0.4965650000000000    0.4772850000000000 O
   0.4845480000000000    0.0072630000000000    0.9879829999999999 O
   0.7477040000000000    0.4967630000000000    0.2509400000000000 O
   0.2458230000000000    0.4967630000000000    0.7490599999999999 O
   0.8249260000000000    0.3249260000000000    0.5000000000000000 O
   0.6753860000000000    0.6753860000000000    0.0000000000000000 O

Returned Output Files

No output files have been received yet.