MTP_main_training_runs.zip
Die Vorschau zeigt nicht alle Dateien an.
MTP_main_training_runs
PE MTP_MD
a
340K_validation_v78.cfg
3.0 MB
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
237.3 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
5.0 kB
eval.sh
771 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
24.0 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
66.9 kB
validation.log
1.3 kB
b
340K_validation_v78.cfg
3.0 MB
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
239.0 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
4.8 kB
eval.sh
771 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
24.0 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
85.5 kB
validation.log
1.3 kB
c
340K_validation_v78.cfg
3.0 MB
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
236.0 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
4.9 kB
eval.sh
771 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
24.0 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
56.4 kB
validation.log
1.3 kB
d
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
239.2 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_12x6x4.conf
251 Bytes
band_12x6x4_DFTuc
FORCE_SETS
2.1 MB
MLP_energies.dat
276 Bytes
POSCAR
761 Bytes
POSCAR-001
211.1 kB
POSCAR-002
211.1 kB
POSCAR-003
211.1 kB
POSCAR-004
211.1 kB
POSCAR-005
211.1 kB
POSCAR-006
211.1 kB
POSCAR-007
211.1 kB
POSCAR-008
211.1 kB
POSCAR-009
211.1 kB
POSCAR-010
211.1 kB
POSCAR-011
211.1 kB
POSCAR-012
211.1 kB
SPOSCAR
211.1 kB
band.yaml
1.5 MB
band_12x6x4.conf
251 Bytes
band_freqcompare_12x6x4.conf
157 Bytes
force_constants.hdf5
347.3 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
493.8 kB
phonopy_disp.yaml
494.9 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
242.3 kB
band_6x3x2
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
239.2 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
band_freqcompare_12x6x4.conf
157 Bytes
band_relaxUC
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
238.6 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
comparison_AIREBO
compare_forces_FF_plots
all_energy_vals.dat
4.4 kB
all_force_vals.dat
5.6 MB
all_stress_vals.dat
39.2 kB
forcecompare.dat
11.2 kB
log.lammps
190.4 kB
mlip.ini
80 Bytes
pot.mtp
327.0 kB
stresscompare.dat
5.6 kB
tmp.pos
30.6 kB
comparison_MTP
compare_forces_FF_plots
all_energy_vals.dat
4.4 kB
all_force_vals.dat
5.6 MB
all_stress_vals.dat
39.2 kB
forcecompare.dat
11.2 kB
log.lammps
190.2 kB
mlip.ini
73 Bytes
pot.mtp
327.0 kB
stresscompare.dat
5.6 kB
tmp.pos
30.6 kB
errors.train
0 Bytes
eval.log
6.5 kB
eval.sh
941 Bytes
eval_12x6x4.sh
798 Bytes
eval_intermediate.sh
1.0 kB
eval_uc.sh
944 Bytes
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
24.0 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
83.3 kB
validation.log
1.3 kB
e
340K_validation_v78.cfg
3.0 MB
PE.mtp
309.3 kB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
238.9 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
327.0 kB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
5.8 kB
eval.sh
771 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
327.0 kB
ml_abn_training.cfg
24.0 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
327.0 kB
relax
init.cfg
1.7 kB
pot.mtp
327.0 kB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
70.4 kB
validation.log
1.3 kB
PE MTP_phonon
a
PE.mtp
1.7 MB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
1.1 kB
eval.sh
319 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
1.8 MB
ml_abn_training.cfg
5.6 MB
mlip.ini
60 Bytes
output.train
29 Bytes
pot.mtp
1.8 MB
relax
POSCAR
748 Bytes
init.cfg
1.7 kB
pot.mtp
1.8 MB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
106.0 kB
validation.log
1.3 kB
b
PE.mtp
1.7 MB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
2.4 kB
eval.sh
319 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
1.8 MB
ml_abn_training.cfg
5.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
1.8 MB
relax
POSCAR
748 Bytes
init.cfg
1.7 kB
pot.mtp
1.8 MB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
88.6 kB
validation.log
1.3 kB
c
PE.mtp
1.7 MB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
4.4 kB
eval.sh
319 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
1.8 MB
ml_abn_training.cfg
5.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
1.8 MB
relax
POSCAR
748 Bytes
init.cfg
1.7 kB
pot.mtp
1.8 MB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
94.1 kB
validation.log
1.3 kB
d
PE.mtp
1.7 MB
band
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
235.9 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
1.8 MB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
band_relaxUC
FORCE_SETS
265.2 kB
MLP_energies.dat
264 Bytes
POSCAR
761 Bytes
POSCAR-001
26.6 kB
POSCAR-002
26.6 kB
POSCAR-003
26.6 kB
POSCAR-004
26.6 kB
POSCAR-005
26.6 kB
POSCAR-006
26.6 kB
POSCAR-007
26.6 kB
POSCAR-008
26.6 kB
POSCAR-009
26.6 kB
POSCAR-010
26.6 kB
POSCAR-011
26.6 kB
POSCAR-012
26.6 kB
SPOSCAR
26.6 kB
band.conf
250 Bytes
band.yaml
1.5 MB
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
dotprodassignment.dat
2.1 kB
force_constants.hdf5
233.8 kB
log.lammps
17.4 kB
mlip.ini
23 Bytes
phonopy.yaml
65.1 kB
phonopy_disp.yaml
66.2 kB
pot.mtp
1.8 MB
relaxed.cfg
1.8 kB
tmp.pos
30.6 kB
errors.train
0 Bytes
eval.log
6.5 kB
eval.sh
941 Bytes
eval_intermediate.sh
1.0 kB
eval_uc.sh
944 Bytes
init.cfg
1.7 kB
intermediatepot.mtp
1.8 MB
ml_abn_training.cfg
5.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
1.8 MB
relax
init.cfg
1.7 kB
pot.mtp
1.8 MB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
77.0 kB
validation.log
1.3 kB
e
PE.mtp
1.7 MB
band.conf
250 Bytes
band_dotprodcomp.conf
309 Bytes
band_freqcompare.conf
156 Bytes
errors.train
0 Bytes
eval.log
4.3 kB
eval.sh
319 Bytes
eval_intermediate.sh
1.0 kB
init.cfg
1.7 kB
intermediatepot.mtp
1.8 MB
ml_abn_training.cfg
5.6 MB
mlip.ini
60 Bytes
output.train
28 Bytes
pot.mtp
1.8 MB
relax
POSCAR
748 Bytes
init.cfg
1.7 kB
pot.mtp
1.8 MB
relax.ini
31 Bytes
relaxed.cfg
1.8 kB
relaxed.cfg_1
0 Bytes
relaxed.cfg_2
0 Bytes
relaxed.cfg_3
0 Bytes
relaxed.cfg_4
0 Bytes
relaxed.cfg_5
0 Bytes
relax.ini
31 Bytes
runtrain.sh
1.6 kB
tmp.pos
30.6 kB
train.out
75.5 kB
validation.log
1.3 kB
PT MTP_MD
a
PT.mtp
309.3 kB
band
FORCE_SETS
1.4 MB
MLP_energies.dat
924 Bytes
POSCAR
1.5 kB
POSCAR-001
41.3 kB
POSCAR-002
41.3 kB
POSCAR-003
41.3 kB
POSCAR-004
41.3 kB
POSCAR-005
41.3 kB
POSCAR-006
41.3 kB
POSCAR-007
41.3 kB
POSCAR-008
41.3 kB
POSCAR-009
41.3 kB
POSCAR-010
41.3 kB
POSCAR-011
41.3 kB
POSCAR-012
41.3 kB
POSCAR-013
41.3 kB
POSCAR-014
41.3 kB
POSCAR-015
41.3 kB
POSCAR-016
41.3 kB
POSCAR-017
41.3 kB
POSCAR-018
41.3 kB
POSCAR-019
41.3 kB
POSCAR-020
41.3 kB
POSCAR-021
41.3 kB
POSCAR-022
41.3 kB
POSCAR-023
41.3 kB
POSCAR-024
41.3 kB
POSCAR-025
41.3 kB
POSCAR-026
41.3 kB
POSCAR-027
41.3 kB
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311 Bytes
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861 Bytes
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896 Bytes
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344.3 kB
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10.3 MB
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16.7 MB
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552.8 kB
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41.3 kB
band.conf
250 Bytes
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250 Bytes
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311 Bytes
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311 Bytes
band_freqcompare.conf
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10.3 MB
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16.7 MB
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