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:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps
['C', 'N', 'U']
elements: ['C', 'N', 'U']
counts: [16, 16, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 8021.804550
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -33941.867600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13622.225800
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 8021.802030
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -2736.731200
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 13569.245380
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -27066.824600
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -7950.747015
New scale = 1.0025000000000004
==============================
Iteration 4
Current scale = 1.0025000000000004
Pressure = 13570.899380
Step reduced to 0.0025
New scale = 1.0050000000000003
==============================
Iteration 5
Current scale = 1.0050000000000003
Pressure = 2254.615770
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000003
==============================
Iteration 1
Current scale = 1.0050000000000003
Pressure = 41826.039400
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = 3718.692720
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 26169.343800
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -8830.746270
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = 8903.740590
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = 12351.455843
New scale = 1.0250000000000004
==============================
Iteration 5
Current scale = 1.0250000000000004
Pressure = -990.530349
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/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 = 6625.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.1871515820994
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 17181.234680
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 6601.374709
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -18778.535988
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = -4996.400331
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/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 = 10783.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10789.664668424732
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 5613.104931
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -8821.902981
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -6914.086260
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = 6117.401150
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 5
Current scale = 1.0275000000000005
Pressure = 5465.210080
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/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 = 10883.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10864.402169935482
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 2017.702980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 5968.244913
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -27777.492651
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -12757.174140
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = -1206.941992
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -5084.909970
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 2
Current scale = 1.0200000000000007
Pressure = 13009.059200
Step reduced to 0.0025
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = -2715.247870
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 329.566359
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 2370.340457
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -3282.749895
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/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 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2405.01 K
Uncertainty = 9729.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2405.0110374152005 9727.1666184866317
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -16218.136485
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 1341.147426
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 1990.800130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -3519.812579
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
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 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2411.94 K
Uncertainty = 152.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2411.1546274997168 151.88608852051158
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
current fit
1 2411.1546274997168 151.88608852051158
possibilities:
current fit
0 2411.1546274997168 151.88608852051158
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 15147.183250
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -20387.085780
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = 4059.852772
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -3830.429600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -1962.241160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -9127.236080
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = 12761.154000
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = 289.372950
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -5497.060141
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 2
Current scale = 1.0250000000000006
Pressure = 14648.014630
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = 2912.569540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 11387.796510
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -18889.309150
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -9731.840445
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = 9185.215600
Step reduced to 0.0025
New scale = 1.0300000000000007
==============================
Iteration 5
Current scale = 1.0300000000000007
Pressure = -1088.085469
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -1783.754418
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 846.670570
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 10
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 | 4 | 4 | 8
2600 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2442.22 K
Uncertainty = 781.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2442.2163175167998 777.57163556512353
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 4 4 8
2600 2 2 4
2800 0 4 4
current fit
1 2442.2163175167998 777.57163556512353
possibilities:
current fit
1 2442.2163175167998 779.58696475099123
possibilities:
500.00000000000000 2 0 2
1 2445.8719664639998 676.42801612972426
1000.0000000000000 2 0 2
1 2568.1397110381176 459.92102597474508
1000.0000000000000 2 0 2
1 2566.0502538041110 456.58543560205146
1500.0000000000000 2 0 2
1 2526.6895586283708 339.29184617168642
1500.0000000000000 2 0 2
1 2530.8169802905363 346.48712018531535
2000.0000000000000 8 0 8
1 2478.9615859850164 134.25525543588887
2000.0000000000000 6 2 8
1 2335.9232431999999 10067.028662029197
2400.0000000000000 8 8 16
1 2424.6167218276005 521.12157918307219
2400.0000000000000 12 4 16
1 2651.6509496557596 314.89136247833227
2600.0000000000000 4 4 8
1 2482.3613495399995 8223.2418981941028
2600.0000000000000 2 6 8
1 2391.0443330311691 110.49832953697155
2800.0000000000000 0 8 8
1 2416.8458073824709 104.28067476780726
750.00000000000000 4 0 4
1 2539.2439441170068 378.37810247944878
1250.0000000000000 4 0 4
1 2488.2511309721676 225.97941330478764
1750.0000000000000 4 0 4
1 2473.7650399195491 156.07824635585391
2200.0000000000000 3 1 4
1 2424.1589987676603 821.10937133535901
2500.0000000000000 2 2 4
1 2457.4301778912004 693.72978464291032
2700.0000000000000 1 3 4
1 2452.6318982858697 186.45915565032377
=== 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 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
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 9298.812740
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -15235.577770
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = -4021.545570
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 2 | 0 | 2
2000 | 4 | 0 | 4
2400 | 4 | 4 | 8
2600 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2531.06 K
Uncertainty = 346.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2528.7654354275901 345.16241834935192
500 1 0 1
1000 1 0 1
1500 2 0 2
2000 4 0 4
2400 4 4 8
2600 2 2 4
2800 0 4 4
current fit
1 2528.7654354275901 345.16241834935192
possibilities:
current fit
1 2528.9340627644597 345.48859907119936
possibilities:
500.00000000000000 2 0 2
1 2525.9137962024010 335.12922438459975
1000.0000000000000 2 0 2
1 2509.9500380075724 289.17430745331131
1000.0000000000000 2 0 2
1 2510.1841419235407 290.62652372870241
1500.0000000000000 4 0 4
1 2483.9856142364615 208.24092380562527
1500.0000000000000 4 0 4
1 2483.0791427980494 206.13397543511169
2000.0000000000000 8 0 8
1 2477.1966101948001 129.25960023206588
2000.0000000000000 6 2 8
1 2338.5268592759999 10013.294722527222
2400.0000000000000 8 8 16
1 2488.2118090280469 261.84334638051644
2400.0000000000000 12 4 16
1 2630.4458709849036 261.82384473975611
2600.0000000000000 4 4 8
1 2473.8149489119996 622.97681104127980
2600.0000000000000 2 6 8
1 2394.1669748707509 104.98443289809434
2800.0000000000000 0 8 8
1 2418.1051828816544 101.77696965233847
750.00000000000000 4 0 4
1 2504.9849831244314 279.56986817428151
1250.0000000000000 4 0 4
1 2480.7096071310948 199.08054781183026
1750.0000000000000 4 0 4
1 2471.7447462494756 149.36767003331272
2200.0000000000000 3 1 4
1 2555.5973237756657 384.04658142113971
2500.0000000000000 2 2 4
1 2532.3780747482178 315.17172346741143
2700.0000000000000 1 3 4
1 2452.2904651463500 158.55080480767347
=== 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 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
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -4303.490000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -11176.723960
Step reduced to 0.005
New scale = 1.0150000000000006
==============================
Iteration 2
Current scale = 1.0150000000000006
Pressure = -660.912942
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
2000 | 4 | 0 | 4
2400 | 4 | 4 | 8
2600 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2486.00 K
Uncertainty = 209.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2483.8569587850220 207.77271612431738
500 1 0 1
1000 1 0 1
1500 4 0 4
2000 4 0 4
2400 4 4 8
2600 2 2 4
2800 0 4 4
current fit
1 2483.8569587850220 207.77271612431738
possibilities:
current fit
1 2483.9739447637694 206.33683859832814
possibilities:
500.00000000000000 2 0 2
1 2483.4936856327258 205.03545614293634
1000.0000000000000 2 0 2
1 2482.6764100929090 200.35985601843021
1000.0000000000000 2 0 2
1 2482.7035370609365 202.26439955504014
1500.0000000000000 8 0 8
1 2468.9157442966844 155.50070562441064
1500.0000000000000 8 0 8
1 2469.4911514815335 157.04198096634653
2000.0000000000000 8 0 8
1 2475.4112351636068 124.37201694074197
2000.0000000000000 6 2 8
1 2336.8603068484003 8757.0733536938533
2400.0000000000000 8 8 16
1 2456.9515868638068 165.76384337966758
2400.0000000000000 12 4 16
1 2610.7616345609276 210.24396159226762
2600.0000000000000 4 4 8
1 2530.7496527380640 251.24032676462062
2600.0000000000000 2 6 8
1 2397.1693756200216 98.558718619324779
2800.0000000000000 0 8 8
1 2420.2432725781619 98.201772853781321
750.00000000000000 4 0 4
1 2483.0223657682582 203.15141238840357
1250.0000000000000 4 0 4
1 2474.0088986958726 174.42153251161514
1750.0000000000000 4 0 4
1 2469.6693927946667 140.75638119865320
2200.0000000000000 3 1 4
1 2496.9850595028743 228.59606737350808
2500.0000000000000 2 2 4
1 2490.6588138362135 188.62976081391665
2700.0000000000000 1 3 4
1 2451.6668049167351 137.00973590006382
=== 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 8 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
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -1201.195510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 475.343780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 989.631110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 1975.188690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
2000 | 4 | 0 | 4
2400 | 4 | 4 | 8
2600 | 2 | 2 | 4
2800 | 1 | 7 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2463.52 K
Uncertainty = 153.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2463.0055016249325 151.47894921388851
500 1 0 1
1000 1 0 1
1500 4 0 4
2000 4 0 4
2400 4 4 8
2600 2 2 4
2800 1 7 8
=== 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 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
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -718.677520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
2000 | 4 | 0 | 4
2400 | 4 | 4 | 8
2600 | 2 | 2 | 4
2800 | 1 | 7 | 8
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2453.11 K
Uncertainty = 132.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.3245582442128 131.74870754174481
500 1 0 1
1000 1 0 1
1500 4 0 4
2000 4 0 4
2400 4 4 8
2600 2 2 4
2800 1 7 8
3200 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 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 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
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 3840.248690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 11260.252840
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -11628.119980
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = 667.586223
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 3825.016318
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
2000 | 4 | 0 | 4
2400 | 4 | 4 | 8
2600 | 2 | 2 | 4
2800 | 1 | 7 | 8
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2442.46 K
Uncertainty = 111.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2441.9796949682850 111.23798852653889
500 1 0 1
1000 1 0 1
1500 4 0 4
2000 4 0 4
2400 4 4 8
2600 2 2 4
2800 1 7 8
3200 0 4 4
current fit
1 2441.9796949682850 111.23798852653889
possibilities:
current fit
1 2441.9983038882770 111.71498094662786
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 -10.623550 0.128848 1004.658163 14.986563 -1083.734023 -0.00000044 down 1.130e-10 P1 (1)
1500/1 -10.472832 0.192113 1497.951730 15.097558 7929.780304 -0.00000243 down 2.410e-08 P1 (1)
1500/2 -10.508846 0.194596 1517.315475 14.987175 11637.886571 -0.00000659 down 2.770e-08 P1 (1)
1500/3 -10.516106 0.191683 1494.598045 14.991819 10449.142120 -0.00000877 down 8.390e-08 P1 (1)
1500/4 -10.500761 0.196181 1529.673575 15.068793 5972.610543 -0.00000592 down 2.900e-07 P1 (1)
2000/1 -10.405382 0.254694 1985.911705 15.289483 7127.217700 -0.00001770 down 7.110e-08 P1 (1)
2000/2 -10.384953 0.260812 2033.614380 15.554538 -9956.816108 -0.00003265 down 5.550e-07 P1 (1)
2000/3 -10.398365 0.261579 2039.595375 15.239994 5748.123069 -0.00001692 down 1.860e-07 P1 (1)
2000/4 -10.425430 0.260758 2033.193305 15.237391 6082.345926 -0.00001085 down 3.060e-07 P1 (1)
2400/1 -10.172095 0.311212 2426.599605 16.230814 -7395.118095 -0.00001114 down 3.920e-06 P1 (1)
2400/2 -10.193267 0.312255 2434.730080 16.087041 -3540.971330 -0.00000839 down 9.310e-07 P1 (1)
2400/3 -10.305995 0.308300 2403.896780 15.667465 2326.852067 -0.00001385 down 1.250e-07 P1 (1)
2400/4 -10.152606 0.303865 2369.308935 16.268676 -11273.009900 -0.00000412 down 7.170e-06 P1 (1)
2400/5 -10.217299 0.318279 2481.698945 16.120819 -9194.456925 -0.00001553 down 5.190e-07 P1 (1)
2400/6 -10.161461 0.312112 2433.615435 16.155631 -3578.552859 -0.00000357 down 5.860e-06 P1 (1)
2400/7 -10.185811 0.309480 2413.092995 16.062709 3210.682277 -0.00000597 down 4.240e-06 P1 (1)
2400/8 -10.289656 0.310884 2424.039650 15.836652 -11594.176397 -0.00002075 down 3.980e-07 P1 (1)
2600/1 -9.974302 0.331454 2584.433820 16.752329 -3518.335830 0.00001445 up 4.820e-05 P1 (1)
2600/2 -10.262373 0.334012 2604.378840 16.018853 -9050.605890 -0.00002564 down 2.650e-06 P1 (1)
2600/3 -10.132245 0.330425 2576.405940 16.194435 -1675.863005 -0.00000241 down 1.280e-05 P1 (1)
2600/4 -10.228044 0.335263 2614.131630 16.131584 -8820.631358 -0.00002046 down 4.640e-07 P1 (1)
2800/1 -9.943074 0.362547 2826.866790 16.816609 3422.009189 0.00001831 up 5.370e-05 P1 (1)
2800/2 -9.920840 0.358499 2795.308750 17.033943 2386.252419 0.00000944 up 4.820e-05 P1 (1)
2800/3 -9.889601 0.354481 2763.974780 17.053635 -324.023270 0.00001992 up 4.780e-05 P1 (1)
2800/4 -9.929665 0.352275 2746.778565 16.721564 9238.036805 0.00002237 up 4.310e-05 P1 (1)
2800/5 -9.981006 0.357764 2789.573710 16.688868 -623.173031 0.00001015 up 2.380e-05 P1 (1)
2800/6 -9.927284 0.356036 2776.101100 16.810789 18363.062280 0.00002302 up 5.090e-05 P1 (1)
2800/7 -10.087445 0.355213 2769.682485 16.470570 -4547.148130 -0.00000296 down 9.290e-07 P1 (1)
2800/8 -9.927691 0.359994 2806.964005 16.958454 5391.590675 0.00001632 up 3.980e-05 P1 (1)
3200/1 -9.850375 0.411125 3205.648415 17.437612 1231.975175 0.00000957 up 8.030e-05 P1 (1)
3200/2 -9.829945 0.409007 3189.132365 17.627102 -588.610784 0.00000631 up 8.370e-05 P1 (1)
3200/3 -9.837926 0.410526 3200.978630 17.378244 6532.038955 0.00001868 up 6.410e-05 P1 (1)
3200/4 -9.822582 0.407568 3177.912775 17.510143 -223.507485 0.00000606 up 5.020e-05 P1 (1)
500/1 -10.692598 0.063834 497.729144 14.757857 2216.689899 0.00000029 up 3.080e-08 Pmm2 (25)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
2000 | 4 | 0 | 4
2400 | 4 | 4 | 8
2600 | 2 | 2 | 4
2800 | 1 | 7 | 8
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2442.26 K
Uncertainty = 111.44 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/abced295-bbc4-435d-a775-d97688b74b7d/C16N16U32/Dir_lammps/cost_table.out
Collected 109 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 34
Total log files (incl. subruns) = 109
Total wall time = 11:03:11
Total seconds = 39791
Total GPU hours = 11.05
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2442.2631679509623
STD_LMP = 111.43931912227457
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.27231211
PBE_energy_eV_per_atom = -10.32386273
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -10.17088516
PBE_energy_eV_per_atom = -10.22065594
DH_LMP_raw_PBE = 0.10142695 eV/atom
DH_LMP_PBE = 0.10142695 eV/atom
DH_PBE = 0.10320679 eV/atom
Cp_solid_PBE = 2.51961626e-04 eV/atom/K
Cp_liquid_PBE = 4.22861655e-04 eV/atom/K
Cp_avg_PBE = 3.37411640e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.10320679 eV/atom
MT_PBE = 2485.12003735 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N U 16 16 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -2.356433000 -9.425732000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -4.712866000 N -4.712866000 -9.425732000 -7.069299000 N -9.425732000 -9.425732000 -7.069299000 N -7.069299000 -4.712866000 -9.425732000 N -2.356433000 -9.425732000 -9.425732000 N -4.712866000 -4.712866000 -7.069299000 N -4.712866000 -7.069299000 -4.712866000 N -2.356433000 -7.069299000 -7.069299000 N -2.356433000 -2.356433000 -7.069299000 N -2.356433000 -7.069299000 -2.356433000 N -9.425732000 -4.712866000 -7.069299000 N -9.425732000 -7.069299000 -4.712866000 N -4.712866000 -2.356433000 -4.712866000 N -2.356433000 -4.712866000 -4.712866000 N -2.356433000 -2.356433000 -2.356433000 N -9.425732000 -2.356433000 -4.712866000 N -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.