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Job a20206f4-d9c6-4a7e-a59c-6e91fcf2e641

Job Information

Name
Sb2O5
MLP
MatterSim-v1.0.0-5M
Space group
C2/c (15)
Materials Project
mp-aaaaacnp
Status
Completed
Worker
sc032-3979191
Created
20260910 14:25:28
Updated
20260919 20:51:15

Melting Temperature

uMLIP: 1249 +/- 36 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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -3.5640441700000003       -10.583995980000001       -9.4243679500000006     
   13.456859370000000        0.0000000000000000       -5.0890248299999996     
   5.4110780100000007       -10.573333140000001        7.5296572500000005     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.613    14.387    14.063    80.183    83.950    90.000
In UNIT-cell, number of atoms:    4   10 total:    14
Inverse Matrix is:
  -1.8576303258025648E-002   6.1914449497798917E-002   1.8595036816006758E-002
  -4.4487690580553158E-002   8.3408248612926034E-003  -5.0045000448736596E-002
  -4.9121139885993433E-002  -3.2781518210268382E-002   4.9170676853029921E-002
In SUPER-cell, number of atoms:   72  180 total:  252
POSCAR_STRCT atoms = 252
Accepted radius = 14 with 252 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps
['Sb', 'O']
elements: ['Sb', 'O']
counts: [72, 180]
solid atom IDs: 1:252
liquid atom IDs: 253:504
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 = 29148.237700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -5124.183135
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 10723.079590
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 2586.204990
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 73292.692700
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 43886.752630
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = 25801.816800
New scale = 1.0375
==============================
Iteration 4
Current scale = 1.0375
Pressure = 13002.821770
New scale = 1.0475
==============================
Iteration 5
Current scale = 1.0475
Pressure = 1960.523230
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 31751.327400
New scale = 1.0575
==============================
Iteration 2
Current scale = 1.0575
Pressure = 13504.790230
New scale = 1.0675000000000001
==============================
Iteration 3
Current scale = 1.0675000000000001
Pressure = 14560.894800
New scale = 1.0775000000000001
==============================
Iteration 4
Current scale = 1.0775000000000001
Pressure = 10395.800300
New scale = 1.0875000000000001
==============================
Iteration 5
Current scale = 1.0875000000000001
Pressure = 3010.502960
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0875000000000001
==============================
Iteration 1
Current scale = 1.0875000000000001
Pressure = 16534.164690
New scale = 1.0975000000000001
==============================
Iteration 2
Current scale = 1.0975000000000001
Pressure = 13208.077700
New scale = 1.1075000000000002
==============================
Iteration 3
Current scale = 1.1075000000000002
Pressure = 14773.458700
New scale = 1.1175000000000002
==============================
Iteration 4
Current scale = 1.1175000000000002
Pressure = 6399.550600
New scale = 1.1275000000000002
==============================
Iteration 5
Current scale = 1.1275000000000002
Pressure = 1712.371810
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7609.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7601.9861638270104
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 20238.204800
New scale = 1.0575
==============================
Iteration 2
Current scale = 1.0575
Pressure = 10039.155310
New scale = 1.0675000000000001
==============================
Iteration 3
Current scale = 1.0675000000000001
Pressure = 6090.042580
New scale = 1.0775000000000001
==============================
Iteration 4
Current scale = 1.0775000000000001
Pressure = -3763.351773
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7628.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7605.5250770577895
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 11150.677130
New scale = 1.0575
==============================
Iteration 2
Current scale = 1.0575
Pressure = 5584.537581
New scale = 1.0675000000000001
==============================
Iteration 3
Current scale = 1.0675000000000001
Pressure = -6829.265880
Step reduced to 0.005
New scale = 1.0625000000000002
==============================
Iteration 4
Current scale = 1.0625000000000002
Pressure = -287.824460
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        1 |        0 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1154.40 K
Uncertainty = 7379.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7380.3237763264106
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1249.5278194620403
STD_LMP = 34.82334353352167
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 1249.5278194620403
STD_LMP = 34.82334353352167
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_solid_R2SCAN = 0
  SEM_lammps_solid_R2SCAN = N/A
  SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_liquid_R2SCAN = 0
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Pressure = -4675.783170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = -2540.212670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 899.299240
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0775000000000001
==============================
Iteration 1
Current scale = 1.0775000000000001
Pressure = 3652.417827
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0775000000000001
==============================
Iteration 1
Current scale = 1.0775000000000001
Pressure = -706.409850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0775000000000001
==============================
Iteration 1
Current scale = 1.0775000000000001
Pressure = -6895.368880
Step reduced to 0.005
New scale = 1.0725000000000002
==============================
Iteration 2
Current scale = 1.0725000000000002
Pressure = -1645.730900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        2 |        2 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1261.12 K
Uncertainty = 7095.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1261.1180579039999 7084.4971088961947
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0875000000000001
==============================
Iteration 1
Current scale = 1.0875000000000001
Pressure = -403.465120
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/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
    1125 |        4 |        0 |        4
    1250 |        2 |        2 |        4
    1375 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1251.29 K
Uncertainty = 624.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1251.2871450530001 620.65431719326614
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplict 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0875000000000001
==============================
Iteration 1
Current scale = 1.0875000000000001
Pressure = 429.123770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0875000000000001
==============================
Iteration 1
Current scale = 1.0875000000000001
Pressure = 6663.490370
New scale = 1.0975000000000001
==============================
Iteration 2
Current scale = 1.0975000000000001
Pressure = -980.473650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0975000000000001
==============================
Iteration 1
Current scale = 1.0975000000000001
Pressure = -4120.064420
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1249.56 K
Uncertainty = 34.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1249.4720264970961 35.111526623668396
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   1249.4720264970961        35.111526623668396     
 possibilities:
 current fit
           0   1249.4720264970961        35.111526623668396     
 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  -5.722607         0.128762          998.129600   14.657558            -2187.832259  -0.00000102   down        2.360e-07           P1 (1)
1125/1  -5.696488         0.146405          1134.893595  15.183354            466.282662    0.00000084    up          6.690e-07           P1 (1)
1125/2  -5.707426         0.146013          1131.854700  14.896827            -3940.722190  0.00000022    up          1.570e-07           P1 (1)
1125/3  -5.687906         0.144846          1122.804335  15.321801            2579.918815   -0.00000020   down        2.030e-07           P1 (1)
1125/4  -5.703425         0.145269          1126.083140  14.744346            -1560.042406  -0.00000163   down        1.010e-06           P1 (1)
1250/1  -5.649018         0.162730          1261.435480  16.312019            942.146441    -0.00000177   down        3.010e-06           P1 (1)
1250/2  -5.653090         0.162166          1257.064410  16.071702            6927.317080   -0.00000174   down        7.270e-06           P1 (1)
1250/3  -5.646737         0.162265          1257.833390  15.938079            2712.931927   -0.00000116   down        2.700e-06                 
1250/4  -5.665992         0.161400          1251.130610  15.936169            -33.257391    -0.00000088   down        9.830e-07           P1 (1)
1375/1  -5.616310         0.176491          1368.104455  16.934977            7954.486487   -0.00000019   down        8.190e-06           P1 (1)
1375/2  -5.623001         0.176302          1366.644860  16.442413            4420.885381   -0.00000118   down        3.900e-06           P1 (1)
1375/3  -5.603002         0.177102          1372.841770  17.403490            10017.105525  -0.00000078   down        5.850e-06           P1 (1)
1375/4  -5.631769         0.176866          1371.017095  16.764874            5425.960949   -0.00000068   down        6.950e-06           P1 (1)
1500/1  -5.592950         0.193320          1498.561920  17.043946            9794.028570   0.00000039    up          4.510e-06           P1 (1)
2000/1  -5.442971         0.260637          2020.387635  18.998459            13669.666580  0.00000220    up          3.240e-05           P1 (1)
500/1   -5.910868         0.064225          497.854970   12.257511            -807.384537   0.00000016    up          4.090e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1249.53 K
Uncertainty = 34.82 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/a20206f4-d9c6-4a7e-a59c-6e91fcf2e641/Sb4O10/Dir_lammps/cost_table.out
Collected 55 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 55
Total wall time                 = 2:58:54
Total seconds                  = 10734
Total GPU hours                = 2.98
====================================
Submitted POSCAR 
Sb4 O10
1.0
   4.4856197900000003   -0.0000000000000000   -1.6963416099999999
  -0.4620820100000000    5.2884437100000001   -1.2218813600000000
   0.0012942000000000    0.0035542800000000    6.7822361400000002
Sb O
4 10
direct
   0.6204903400000000    0.2199321100000000    0.7239210700000001 Sb
   0.8965692700000000    0.2800678900000000    0.2760789300000000 Sb
   0.3795106600000000    0.7800678900000000    0.2760789300000000 Sb
   0.1034307300000000    0.7199321100000000    0.7239210700000001 Sb
   0.5783732300000000    0.2500000000000000    0.0000000000000000 O
   0.4216267700000000    0.7500000000000000   -0.0000000000000000 O
   0.1883344600000000    0.4494054100000000    0.2050937600000000 O
   0.9832407000000000    0.0505945900000000    0.7949062400000000 O
   0.7823559300000000    0.6238394800000000    0.4056930400000000 O
   0.3766628900000000    0.8761605200000000    0.5943069600000001 O
   0.2176440700000000    0.3761605200000000    0.5943069600000001 O
   0.6233371100000000    0.1238394800000000    0.4056930400000000 O
   0.0167593000000000    0.9494054100000000    0.2050937600000000 O
   0.8116655400000000    0.5505945900000000    0.7949062400000000 O

Returned Output Files

No output files have been received yet.