Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| PBE |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| R2SCAN |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— 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.
| 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.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| 16.3638 ± 0.14 | 17.0841 ± 0.243 | 0.720311 ± 0.28 |
=======================================================================================================
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 13.867852839999999
4.9926472100000003 9.9852944200000007 0.0000000000000000
-9.9852944200000007 4.9926472100000003 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.868 11.164 11.164 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
0.0000000000000000 4.0058908949026265E-002 -8.0117817898052529E-002
-0.0000000000000000 8.0117817898052529E-002 4.0058908949026265E-002
7.2109216295952572E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 40 80 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/e1ef1e5f-2e11-48be-95f3-5b1244f76a6f/Si4O8/Dir_lammps
['Si', 'O']
elements: ['Si', 'O']
counts: [40, 80]
solid atom IDs: 1:120
liquid atom IDs: 121:240
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=3000
Pressure trial 1: scale=1.0
Pressure = 16194.15567
Pressure trial 2: scale=1.01
Pressure = 6512.55296
Pressure trial 3: scale=1.02
Pressure = -2251.56019
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=3000
Pressure trial 1: scale=1.02
Pressure = 4667.48092
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=3000
Pressure trial 1: scale=1.02
Pressure = -7024.03166
Pressure trial 2: scale=1.0150000000000001
Pressure = 6955.43029
Pressure trial 3: scale=1.0175
Pressure = -2424.061531
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=3000
Pressure trial 1: scale=1.0175
Pressure = 8264.33964
Pressure trial 2: scale=1.0275
Pressure = -6942.439147
Pressure trial 3: scale=1.0225000000000002
Pressure = -167.27127
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.5634443387171
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=3000
Pressure trial 1: scale=1.0225000000000002
Pressure = 2182.32277
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9742.0730484941687
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=3000
Pressure trial 1: scale=1.0225000000000002
Pressure = 10370.1549
Pressure trial 2: scale=1.0325000000000002
Pressure = 13945.429475
Pressure trial 3: scale=1.0425000000000002
Pressure = 4738.74716
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12753.576878821379
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/1, step_param=3000
Pressure trial 1: scale=1.0425000000000002
Pressure = 6382.95854
Pressure trial 2: scale=1.0525000000000002
Pressure = -2015.3872
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17741.765060333913
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=3000
Pressure trial 1: scale=1.0525000000000002
Pressure = -1205.1434
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17726.658123695033
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=3100
Pressure trial 1: scale=1.0425000000000002
Pressure = 2776.66546
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=3200
Pressure trial 1: scale=1.0425000000000002
Pressure = 919.30189
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=3300
Pressure trial 1: scale=1.0425000000000002
Pressure = -247.295712
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 3600/4 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3656.6972440177997 16531.025902361587
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 3.5 0.5 4
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=3000
Pressure trial 1: scale=1.0425000000000002
Pressure = -3717.49569
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=3100
Pressure trial 1: scale=1.0525000000000002
Pressure = -406.428996
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=3200
Pressure trial 1: scale=1.0525000000000002
Pressure = 1565.55471
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=3300
Pressure trial 1: scale=1.0525000000000002
Pressure = 5047.96114
Pressure trial 2: scale=1.0625000000000002
Pressure = -943.39505
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3200, 3200, 1
Adaptive temp step = 100
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 9, 'unresolved': 1, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3712.6276699617247 127.91925454421768
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 3.5 0.5 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=3100
Pressure trial 1: scale=1.0425000000000002
Pressure = -4341.55308
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/3, step_param=3200
Pressure trial 1: scale=1.0425000000000002
Pressure = -4387.58591
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=3300
Pressure trial 1: scale=1.0425000000000002
Pressure = 6899.633869
Pressure trial 2: scale=1.0525000000000002
Pressure = -6715.43387
Pressure trial 3: scale=1.0475000000000003
Pressure = -4773.83251
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3200, 3200, 4
Adaptive temp step = 100
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 12, 'unresolved': 1, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3714.1429434949969 106.80952256858302
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 3.5 0.5 4
4000 0 4 4
4400 0 1 1
current fit
1 3714.1429434949969 106.80952256858302
possibilities:
current fit
0 3714.1429434949969 106.80952256858302
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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check
1000/1 -7.779554 0.130558 1014.268805 16.216830 -3904.939957 -0.00000026 down 3.26800048e-08 P1 (1) solid solid solid 0.00000000e+00 9.62428887e-08 Both original halves agree 13100 RESOLVED
1500/1 -7.591066 0.192442 1495.022355 15.283022 2071.456221 -0.00000350 down 1.96077728e-08 P1 (1) solid solid solid 2.02683579e-08 0.00000000e+00 Both original halves agree 13100 RESOLVED
2000/1 -7.569163 0.254013 1973.353190 15.734569 -1240.136990 -0.00000433 down 1.80342853e-07 P1 (1) solid solid solid 9.77776397e-08 2.62908065e-07 Both original halves agree 13100 RESOLVED
2800/1 -7.431379 0.358340 2783.834980 16.017678 -3892.499163 -0.00000657 down 3.22669551e-07 P1 (1) solid solid solid 0.00000000e+00 7.32776577e-07 Both original halves agree 13100 RESOLVED
3200/1 -7.358163 0.413451 3211.979330 16.348993 -1092.050613 -0.00000250 down 6.09706805e-07 P1 (1) solid solid solid 2.04482859e-07 9.90606605e-07 Both original halves agree 23100 RESOLVED
3200/2 -7.400407 0.418053 3247.732360 16.269038 -1687.480479 -0.00001738 down 0.00000000e+00 P1 (1) solid solid solid 6.17726524e-08 0.00000000e+00 Both original halves agree 13200 RESOLVED
3200/3 -7.378172 0.412652 3205.774635 16.181433 -7042.172485 -0.00000846 down 2.80841270e-07 P1 (1) solid solid solid 2.17012537e-07 1.69909051e-07 Both original halves agree 23300 RESOLVED
3200/4 -7.394745 0.409767 3183.362640 15.964517 5787.106433 -0.00000630 down 8.56726053e-07 P1 (1) solid solid solid 1.02888760e-07 1.56246021e-06 Both original halves agree 23400 RESOLVED
3600/1 -7.269475 0.462556 3593.459550 16.714586 -3057.077110 -0.00000561 down 2.83945302e-06 P1 (1) solid solid solid 2.89782235e-06 2.78108370e-06 Both original halves agree 23100 RESOLVED
3600/2 -7.283585 0.468536 3639.917970 16.390659 3325.880531 -0.00001760 down 2.22949014e-07 P1 (1) solid solid solid 7.25724241e-07 0.00000000e+00 Both original halves agree 13200 RESOLVED
3600/3 -7.292889 0.465273 3614.567750 16.575799 -5532.782965 -0.00000488 down 1.03470848e-06 P1 (1) solid solid solid 1.20004768e-06 8.69369285e-07 Both original halves agree 33300 RESOLVED
3600/4 -7.272140 0.459694 3571.224560 16.651690 5533.032640 -0.00000103 down 2.39927529e-06 P1 (1) unresolved unresolved solid 4.51599490e-06 2.82555685e-07 Motion lies between the solid and liquid cutoffs 83400 CONTINUE +10000
4000/1 -7.147196 0.508857 3953.160485 17.057451 2396.303936 -0.00001389 down 2.28651983e-05 P1 (1) liquid liquid liquid 1.36266803e-05 3.20058354e-05 Both original halves agree 13100 RESOLVED
4000/2 -7.091556 0.513319 3987.825240 16.938276 -5159.322726 -0.00000557 down 1.48232665e-05 P1 (1) liquid liquid liquid 1.13298910e-05 1.83166421e-05 Both original halves agree 13200 RESOLVED
4000/3 -7.127496 0.513665 3990.510260 17.407347 -4204.489343 -0.00000041 down 1.80766353e-05 P1 (1) liquid liquid liquid 1.72850530e-05 1.88682176e-05 Both original halves agree 23300 RESOLVED
4000/4 -7.074223 0.506100 3931.738675 16.958704 -724.896748 -0.00000041 down 2.34566603e-05 P1 (1) liquid liquid liquid 2.10280018e-05 2.58853189e-05 Both original halves agree 33400 RESOLVED
4400/1 -6.915752 0.568283 4414.826545 17.099266 4269.676590 0.00000240 up 6.67824649e-05 P1 (1) liquid liquid liquid 7.69362856e-05 5.66286442e-05 Both original halves agree 13100 RESOLVED
500/1 -7.843069 0.064101 497.985040 16.069023 -2402.367680 0.00000025 up 2.60319522e-07 P1 (1) solid solid solid 1.94626782e-07 3.26012263e-07 Both original halves agree 13100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 12, 'unresolved': 1, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/e1ef1e5f-2e11-48be-95f3-5b1244f76a6f/Si4O8/Dir_lammps/cost_table.out
Collected 48 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 48
Total wall time = 4:45:22
Total seconds = 17122
Total GPU hours = 4.76
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = Unknown
N rows with PBE energy = 0
MT_LMP = 3714.142943494997
STD_LMP = 106.80952256858302
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 = 3714.142943494997
STD_LMP = 106.80952256858302
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 ===
Si4 O8 1.0 4.9926472100000003 0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.9926472100000003 -0.0000000000000000 0.0000000000000000 0.0000000000000000 6.9339264199999997 Si O 4 8 direct 0.6986584000000000 0.6986584000000000 0.5000000000000000 Si 0.8013416000000000 0.1986584000000000 0.7500000000000000 Si 0.1986584000000000 0.8013416000000000 0.2500000000000000 Si 0.3013416000000000 0.3013416000000000 -0.0000000000000000 Si 0.8935685900000000 0.7613864500000000 0.3201084900000000 O 0.1064314100000000 0.2386135500000000 0.8201084900000000 O 0.7613864500000000 0.8935685900000000 0.6798915100000000 O 0.2613854500000000 0.6064314100000000 0.0701084900000000 O 0.2386135500000000 0.1064314100000000 0.1798915100000000 O 0.3935685900000000 0.7386135500000000 0.4298915100000000 O 0.6064314100000000 0.2613854500000000 0.9298915100000000 O 0.7386135500000000 0.3935685900000000 0.5701084900000000 O
No output files have been received yet.