Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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:
-3.8687179999999999 5.9147399600000004 7.9043203200000001
8.9766551600000000 -2.0843480000000001E-002 5.6434614000000005
4.7178572200000000 8.9033751599999995 -5.6521472999999993
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.603 10.603 11.553 85.192 94.808 85.022
In UNIT-cell, number of atoms: 2 1 total: 3
Inverse Matrix is:
-3.9039911374718121E-002 8.0844594528489966E-002 2.6124475533396092E-002
6.0250149284120626E-002 -1.2012963643715509E-002 7.2263117177890315E-002
6.2320554663385611E-002 4.8558064275991027E-002 -4.1287461142468118E-002
In SUPER-cell, number of atoms: 64 32 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps
['Si', 'Mo']
elements: ['Si', 'Mo']
counts: [64, 32]
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 = -9218.553340
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 19810.859800
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5089.476290
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -9218.553340
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -2118.922816
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 17932.726800
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -38894.139000
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -11386.011140
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 17932.726800
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 3023.478999
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 27254.460600
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = -25020.626300
Step reduced to 0.005
New scale = 1.00625
==============================
Iteration 3
Current scale = 1.00625
Pressure = -283.578900
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 28190.055800
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -19634.337800
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = 3653.042524
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/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 = 6631.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.6971224971567
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: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 61958.705600
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = 24672.435600
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -10837.532220
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 10947.723490
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = 2880.608003
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/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 = 10822.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10793.232122368312
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: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 33853.845400
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -6685.937343
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 14533.006730
Step reduced to 0.0025
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = 4468.918930
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10431.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10419.390276184737
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 10394.996420
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = -22969.739340
Step reduced to 0.005
New scale = 1.0237500000000004
==============================
Iteration 3
Current scale = 1.0237500000000004
Pressure = -5366.108340
New scale = 1.0187500000000005
==============================
Iteration 4
Current scale = 1.0187500000000005
Pressure = 10394.993110
Step reduced to 0.0025
New scale = 1.0212500000000004
==============================
Iteration 5
Current scale = 1.0212500000000004
Pressure = 4035.422088
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = 7911.324930
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = -29311.265100
Step reduced to 0.005
New scale = 1.0262500000000006
==============================
Iteration 3
Current scale = 1.0262500000000006
Pressure = -13734.418080
New scale = 1.0212500000000007
==============================
Iteration 4
Current scale = 1.0212500000000007
Pressure = 7911.275050
Step reduced to 0.0025
New scale = 1.0237500000000006
==============================
Iteration 5
Current scale = 1.0237500000000006
Pressure = -1784.759331
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0237500000000006
==============================
Iteration 1
Current scale = 1.0237500000000006
Pressure = -6532.710060
Step reduced to 0.005
New scale = 1.0187500000000007
==============================
Iteration 2
Current scale = 1.0187500000000007
Pressure = 11598.667910
Step reduced to 0.0025
New scale = 1.0212500000000007
==============================
Iteration 3
Current scale = 1.0212500000000007
Pressure = 3530.693360
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 2594.624510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 19550.195600
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -8714.425600
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = 735.916775
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 8340.878183
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = -11413.497370
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = -1159.943060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
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 | 4 | 0 | 4
2800 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2779.36 K
Uncertainty = 9214.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2779.3590520720004 9202.3992783808717
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = 14923.848270
New scale = 1.0487500000000005
==============================
Iteration 2
Current scale = 1.0487500000000005
Pressure = -2474.921710
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/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
2400 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2785.08 K
Uncertainty = 8987.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2785.0791247617026 8976.3452994028848
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 1 1
=== Find next job to run ===
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 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 6552.537690
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -7898.580480
Step reduced to 0.005
New scale = 1.0537500000000006
==============================
Iteration 3
Current scale = 1.0537500000000006
Pressure = -844.512460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = 5738.813630
New scale = 1.0637500000000006
==============================
Iteration 2
Current scale = 1.0637500000000006
Pressure = -13928.764630
Step reduced to 0.005
New scale = 1.0587500000000007
==============================
Iteration 3
Current scale = 1.0587500000000007
Pressure = -3784.366080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = -2825.913350
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2720.03 K
Uncertainty = 110.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2719.6855970298398 110.26200735145227
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 4 4
current fit
1 2719.6855970298398 110.26200735145227
possibilities:
current fit
0 2719.6855970298398 110.26200735145227
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 -7.597799 0.129736 1008.936769 13.845481 1343.566179 -0.00000059 down 5.690e-09
1500/1 -7.521919 0.193211 1502.570395 14.046250 -1728.736792 -0.00000012 down 2.090e-08
2000/1 -7.438980 0.257347 2001.346085 14.253976 1165.225911 -0.00000107 down 5.040e-09
2400/1 -7.365825 0.309940 2410.351535 14.448262 5542.659375 -0.00000486 down 5.720e-08
2400/2 -7.339224 0.307568 2391.904475 14.499556 5117.081890 -0.00000374 down 7.800e-08
2400/3 -7.280943 0.307400 2390.597270 14.680119 -318.559695 -0.00000315 down 1.460e-07
2400/4 -7.297892 0.309967 2410.563345 14.654073 -1211.977497 -0.00000236 down 2.400e-07
2800/1 -6.818116 0.356894 2775.504905 16.810015 10322.039813 0.00003839 up 5.680e-05
2800/2 -7.174456 0.359791 2798.039220 15.011011 10153.967520 0.00000396 up 4.140e-07
2800/3 -6.794016 0.357770 2782.324180 17.170089 -669.726440 0.00002778 up 9.580e-05
2800/4 -6.775524 0.353987 2752.902950 17.412230 -6734.587323 0.00002010 up 1.260e-04
3200/1 -6.707393 0.408857 3179.617970 17.860033 -5645.373895 0.00001714 up 1.850e-04
3200/2 -6.702398 0.406580 3161.910765 17.889679 -4186.478373 0.00001616 up 1.290e-04
3200/3 -6.706815 0.410137 3189.573235 17.829461 -1447.198660 0.00001426 up 1.310e-04
3200/4 -6.712440 0.413662 3216.980955 17.858935 -4518.905264 0.00001413 up 1.660e-04
500/1 -7.664174 0.064339 500.357827 13.696193 -280.447901 -0.00000005 down 2.980e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2720.38 K
Uncertainty = 109.70 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 70
Total wall time = 35:22:40
Total seconds = 127360
Total GPU hours = 35.38
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2720.3846203166545
STD_LMP = 109.70026188805315
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.28470135
PBE_energy_eV_per_atom = -7.29176467
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.77534184
PBE_energy_eV_per_atom = -6.78027206
DH_LMP_raw_PBE = 0.50935951 eV/atom
DH_LMP_PBE = 0.44521128 eV/atom
DH_PBE = 0.44734437 eV/atom
Cp_solid_PBE = 2.12375551e-04 eV/atom/K
Cp_liquid_PBE = 1.88550890e-04 eV/atom/K
Cp_avg_PBE = 2.00463220e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.51149260 eV/atom
MT_PBE = 2733.41847475 K
Si2 Mo1 1.0 2.9982396200000001 -0.0000000000000000 -1.1304294600000000 -0.4262073400000000 2.9677917200000001 -1.1304294600000000 -0.0090318500000000 -0.0104217400000000 4.5173748900000001 Si Mo 2 1 direct 0.6645696300000000 0.6645696300000000 0.3291412600000000 Si 0.3354303700000000 0.3354303700000000 0.6708587400000000 Si -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Mo
No output files have been received yet.