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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.797829260000000
-6.2341274700000007 8.8163902800000002 0.0000000000000000
8.3121739800000007 5.8775935199999996 -2.0400000000364571E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.798 10.798 10.180 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-1.5152625779434516E-008 -5.3469106537282457E-002 8.0203659805923699E-002
-1.0714521205860556E-008 7.5616749368719052E-002 5.6712534598756872E-002
-9.2611206930678938E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 36 72 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [36, 72]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = 26230.383900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -22095.360450
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 788.462615
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 30356.311000
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -19171.648670
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 5082.542030
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -3390.160227
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 29175.127050
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -18419.550580
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = -1781.708140
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 29753.048744
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -4672.972910
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/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 = 6603.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.6608884051038
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 46828.569040
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 30802.525410
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = 8595.656410
New scale = 1.0575000000000003
==============================
Iteration 4
Current scale = 1.0575000000000003
Pressure = -38603.251600
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 5
Current scale = 1.0525000000000004
Pressure = 8454.638210
Step reduced to 0.0025
New scale = 1.0550000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9764.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9740.3603969634132
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
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 41094.437300
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = 25857.528542
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = 1145.356480
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/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
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14289.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14285.318801306510
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 25050.949400
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = 5666.115744
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = 633.154220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14374.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14359.396901093463
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -2214.530750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 8785.996940
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -15872.657740
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 3
Current scale = 1.0600000000000005
Pressure = -20635.618750
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = 12146.884400
Step reduced to 0.0025
New scale = 1.0575000000000006
==============================
Iteration 5
Current scale = 1.0575000000000006
Pressure = 13132.196200
New scale = 1.0600000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -2797.324290
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0750000000000004
==============================
Iteration 1
Current scale = 1.0750000000000004
Pressure = -8014.465320
Step reduced to 0.005
New scale = 1.0700000000000005
==============================
Iteration 2
Current scale = 1.0700000000000005
Pressure = 1875.817460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = -4563.593290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = -7961.875160
Step reduced to 0.005
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = 3415.180350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
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 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2872.20 K
Uncertainty = 308.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.3224704370787 308.23751453662510
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 38547.730800
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 7407.896640
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -29469.590260
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 4
Current scale = 1.0425000000000004
Pressure = 3226.878450
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
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 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2871.87 K
Uncertainty = 184.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.7405235948818 183.82632548012111
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 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 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: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -618.247280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -11087.792430
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 28529.499700
Step reduced to 0.0025
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -20222.270590
Step reduced to 0.00125
New scale = 1.0387500000000005
==============================
Iteration 4
Current scale = 1.0387500000000005
Pressure = 17611.543930
Step reduced to 0.000625
New scale = 1.0393750000000006
==============================
Iteration 5
Current scale = 1.0393750000000006
Pressure = -3657.608880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0393750000000006
==============================
Iteration 1
Current scale = 1.0393750000000006
Pressure = 8943.557520
New scale = 1.0493750000000006
==============================
Iteration 2
Current scale = 1.0493750000000006
Pressure = 1925.700156
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.15 K
Uncertainty = 115.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.2432119505884 115.19243070565410
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2879.2432119505884 115.19243070565410
possibilities:
current fit
0 2879.2432119505884 115.19243070565410
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 -9.954911 0.127393 990.136197 11.697522 -3528.595028 0.00000097 up 5.110e-10
1500/1 -9.886410 0.194597 1512.467100 11.859477 2373.430864 -0.00000117 down 8.340e-08 P1 (1)
2000/1 -9.809610 0.258293 2007.532920 12.029031 7270.728816 -0.00000103 down 4.720e-08 P1 (1)
2400/1 -9.729119 0.310877 2416.234930 12.195162 12723.946647 -0.00001006 down 2.400e-07 P1 (1)
2400/2 -9.724196 0.310506 2413.350275 12.148514 23152.337505 -0.00000776 down 3.600e-08 P1 (1)
2400/3 -9.733223 0.312509 2428.916140 12.169695 16687.768306 -0.00000989 down 9.790e-08 P1 (1)
2400/4 -9.753395 0.309054 2402.065495 12.014575 30652.477915 -0.00001099 down 1.720e-07 P1 (1)
2800/1 -9.657538 0.366405 2847.813045 12.450382 11097.427038 -0.00001841 down 8.820e-08 P1 (1)
2800/2 -9.669443 0.361424 2809.102345 12.309575 23197.950450 -0.00001231 down 8.210e-08 P1 (1)
2800/3 -9.494351 0.363572 2825.796185 13.641671 -176.279880 0.00000183 up 1.430e-05 P1 (1)
2800/4 -9.617777 0.366356 2847.432320 12.760383 -16496.791597 -0.00001926 down 3.490e-07 P1 (1)
3200/1 -9.358344 0.407967 3170.848345 14.619013 10079.710711 0.00000025 up 5.440e-05 P1 (1)
3200/2 -9.363523 0.415721 3231.113580 14.604175 11764.415500 0.00000419 up 1.870e-05 P1 (1)
3200/3 -9.384261 0.412917 3209.321960 14.270078 13986.530085 0.00000338 up 3.660e-05 P1 (1)
3200/4 -9.397051 0.409443 3182.325325 13.996353 16344.020370 0.00000712 up 3.760e-05 P1 (1)
3600/1 -9.275925 0.464911 3613.436785 15.120179 9394.914765 0.00000572 up 5.040e-05 P1 (1)
500/1 -10.024646 0.063024 489.840014 11.472245 -818.817015 0.00000045 up 1.270e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.40 K
Uncertainty = 115.41 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0f623bdd-cca8-4d56-825c-360ee66a2358/ZrO2/Dir_lammps/cost_table.out
Collected 64 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 64
Total wall time = 13:40:05
Total seconds = 49205
Total GPU hours = 13.67
====================================
Zr1 O2 1.0 3.1170647400000000 0.0000000000000000 1.7996376999999999 1.0390222499999999 2.9387967599999998 1.7996376999999999 -0.0000000000000000 -0.0000000000000000 3.5992764199999998 Zr O 1 2 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.2500000000000000 0.2500000000000000 0.2500000000000000 O 0.7500000000000000 0.7500000000000000 0.7500000000000000 O
No output files have been received yet.