viperleed-jax_supplementary_data.zip
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viperleed-jax_supplementary_data
Fe2O3_012_1x1
Fe2O3_viperleed-jax-CPU
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EXPBEAMS.csv
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t000.r001_moved-251126-094538
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EXPBEAMS.csv
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Complex_amplitudes_real.csv
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Rfactor_plots_refcalc.pdf
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THEOBEAMS.csv
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THEOBEAMS.pdf
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THEOBEAMS_norm.csv
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POSCAR_bulk_appended
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POSCAR_oricell
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compile_logs
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refcalc-compile_LMAX12.log
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EXPBEAMS.csv
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IVBEAMS
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VIBROCC
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bookkeeper_meta
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t001.r001_250311-161547
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OUT
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Complex_amplitudes_real.csv
140.7 kB
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Rfactor_analysis_refcalc.pdf
1.0 MB
Rfactor_plots_refcalc.pdf
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THEOBEAMS.pdf
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THEOBEAMS_norm.csv
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POSCAR_bulk_appended
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659 Bytes
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t001.r002_250708-171837
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compile_logs
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refcalc-compile_LMAX12.log
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96 Bytes
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EXPBEAMS.csv
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VIBROCC
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Complex_amplitudes_real.csv
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Rfactor_plots_refcalc.pdf
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THEOBEAMS.csv
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THEOBEAMS.pdf
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THEOBEAMS_norm.csv
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refcalc-fd.out
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POSCAR_bulk_appended
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POSCAR_oricell
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27.4 kB
compile_logs
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refcalc-compile_LMAX12.log
2.0 kB
original_inputs
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98 Bytes
EXPBEAMS.csv
354.9 kB
IVBEAMS
851 Bytes
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rfactor-250818-235554.log
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bookkeeper_meta
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t002.r002_250818-235923
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98 Bytes
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VIBROCC
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t003.r001_250819-044806
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98 Bytes
EXPBEAMS.csv
354.9 kB
IVBEAMS
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Complex_amplitudes_real.csv
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THEOBEAMS.csv
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THEOBEAMS.pdf
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THEOBEAMS_norm.csv
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POSCAR_bulk_appended
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POSCAR_oricell
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27.4 kB
compile_logs
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659 Bytes
refcalc-compile_LMAX12.log
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original_inputs
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98 Bytes
EXPBEAMS.csv
354.9 kB
IVBEAMS
851 Bytes
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bookkeeper_meta
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viperleed-calc-250819-044806.log
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t003.r002_250819-045148
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27.4 kB
SLSQP_result.npz
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VIBROCC_TL_SLSQP_intermediate
119 Bytes
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100 Bytes
EXPBEAMS.csv
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t004.r001_250819-051645
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Complex_amplitudes_real.csv
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THEOBEAMS.pdf
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THEOBEAMS_norm.csv
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BEAMLIST
15.2 kB
EXPBEAMS.csv
486.1 kB
IVBEAMS
851 Bytes
OUT
Complex_amplitudes_imag.csv
147.4 kB
Complex_amplitudes_real.csv
147.4 kB
POSCAR
1.9 kB
Rfactor_analysis_refcalc.pdf
921.0 kB
Rfactor_plots_refcalc.pdf
169.6 kB
THEOBEAMS.csv
101.4 kB
THEOBEAMS.pdf
90.3 kB
THEOBEAMS_norm.csv
101.4 kB
experiment_symmetry.ini
207 Bytes
refcalc-amp.out
280.6 kB
refcalc-fd.out
112.7 kB
PARAMETERS
923 Bytes
PHASESHIFTS
97.5 kB
POSCAR
1.9 kB
SUPP
AUXEXPBEAMS
547.7 kB
AUXGEO
6.0 kB
AUXLATGEO
245 Bytes
AUXNONSTRUCT
601 Bytes
BEAMLIST
15.2 kB
POSCAR_bulk
360 Bytes
POSCAR_bulk_appended
1.5 kB
POSCAR_oricell
1.8 kB
Phaseshifts_plots.pdf
25.3 kB
compile_logs
compile-rfactor.log
659 Bytes
refcalc-compile_LMAX10.log
2.0 kB
refcalc-compile_LMAX11.log
2.0 kB
refcalc-compile_LMAX12.log
2.0 kB
refcalc-compile_LMAX13.log
2.0 kB
refcalc-compile_LMAX14.log
2.0 kB
refcalc-compile_LMAX8.log
2.0 kB
refcalc-compile_LMAX9.log
2.0 kB
original_inputs
BEAMLIST
15.2 kB
EXPBEAMS.csv
486.1 kB
IVBEAMS
851 Bytes
PARAMETERS
923 Bytes
PHASESHIFTS
97.5 kB
POSCAR
1.9 kB
VIBROCC
102 Bytes
refcalc-FIN
119.6 kB
refcalc-PARAM
8.3 kB
rfactor-PARAM
680 Bytes
rfactor-WEXPEL
548.6 kB
VIBROCC
102 Bytes
bookkeeper_meta
378 Bytes
viperleed-calc-250905-142231.log
2.6 kB
t001.r003_250905-145948
BEAMLIST
15.2 kB
EXPBEAMS.csv
486.1 kB
IVBEAMS
851 Bytes
OUT
Complex_amplitudes_imag.csv
147.4 kB
Complex_amplitudes_real.csv
147.4 kB
POSCAR
1.9 kB
Rfactor_analysis_refcalc.pdf
921.0 kB
Rfactor_plots_refcalc.pdf
169.6 kB
THEOBEAMS.csv
101.4 kB
THEOBEAMS.pdf
90.3 kB
THEOBEAMS_norm.csv
101.4 kB
experiment_symmetry.ini
207 Bytes
refcalc-amp.out
280.6 kB
refcalc-fd.out
112.7 kB
PARAMETERS
925 Bytes
PHASESHIFTS
97.5 kB
POSCAR
1.9 kB
SUPP
AUXEXPBEAMS
547.7 kB
AUXGEO
6.0 kB
AUXLATGEO
245 Bytes
AUXNONSTRUCT
601 Bytes
BEAMLIST
15.2 kB
POSCAR_bulk
360 Bytes
POSCAR_bulk_appended
1.5 kB
POSCAR_oricell
1.8 kB
Phaseshifts_plots.pdf
25.3 kB
compile_logs
compile-rfactor.log
659 Bytes
refcalc-compile_LMAX10.log
2.0 kB
refcalc-compile_LMAX11.log
2.0 kB
refcalc-compile_LMAX12.log
2.0 kB
refcalc-compile_LMAX13.log
2.0 kB
refcalc-compile_LMAX14.log
2.0 kB
refcalc-compile_LMAX8.log
2.0 kB
refcalc-compile_LMAX9.log
2.0 kB
original_inputs
BEAMLIST
15.2 kB
EXPBEAMS.csv
486.1 kB
IVBEAMS
851 Bytes
PARAMETERS
925 Bytes
PHASESHIFTS
97.5 kB
POSCAR
1.9 kB
VIBROCC
102 Bytes
refcalc-FIN
119.6 kB
refcalc-PARAM
8.3 kB
rfactor-PARAM
680 Bytes
rfactor-WEXPEL
548.6 kB
VIBROCC
102 Bytes
bookkeeper_meta
378 Bytes
viperleed-calc-250905-145948.log
2.6 kB
t001.r004.001_S_250905-150931
OUT
Complex_amplitudes_imag.csv
147.4 kB
Complex_amplitudes_real.csv
147.4 kB
POSCAR
1.9 kB
Rfactor_analysis_refcalc.pdf
921.0 kB
Rfactor_plots_refcalc.pdf
169.6 kB
THEOBEAMS.csv
101.4 kB
THEOBEAMS.pdf
90.3 kB
THEOBEAMS_norm.csv
101.4 kB
VIBROCC
104 Bytes
experiment_symmetry.ini
207 Bytes
refcalc-amp.out
280.6 kB
refcalc-fd.out
112.7 kB
PHASESHIFTS
97.5 kB
SUPP
AUXEXPBEAMS
547.7 kB
AUXGEO
6.0 kB
AUXLATGEO
245 Bytes
AUXNONSTRUCT
601 Bytes
BEAMLIST
15.2 kB
POSCAR_TL_SLSQP_intermediate
1.9 kB
POSCAR_bulk
360 Bytes
POSCAR_bulk_appended
1.5 kB
POSCAR_oricell
1.8 kB
Phaseshifts_plots.pdf
25.3 kB
SLSQP_result.npz
18.8 kB
VIBROCC_TL_SLSQP_intermediate
100 Bytes
compile_logs
compile-rfactor.log
659 Bytes
refcalc-compile_LMAX10.log
2.0 kB
refcalc-compile_LMAX11.log
2.0 kB
refcalc-compile_LMAX12.log
2.0 kB
refcalc-compile_LMAX13.log
2.0 kB
refcalc-compile_LMAX14.log
2.0 kB
refcalc-compile_LMAX8.log
2.0 kB
refcalc-compile_LMAX9.log
2.0 kB
original_inputs
BEAMLIST
15.2 kB
DISPLACEMENTS
233 Bytes
EXPBEAMS.csv
486.1 kB
IVBEAMS
851 Bytes
PARAMETERS
925 Bytes
PHASESHIFTS
97.5 kB
POSCAR
1.9 kB
VIBROCC
102 Bytes
refcalc-FIN
119.6 kB
refcalc-PARAM
8.3 kB
rfactor-PARAM
680 Bytes
rfactor-WEXPEL
548.6 kB
bookkeeper_meta
404 Bytes
t002.r001_250905-150931
BEAMLIST
15.2 kB
DISPLACEMENTS
233 Bytes
EXPBEAMS.csv
486.1 kB
IVBEAMS
851 Bytes
OUT
Complex_amplitudes_imag.csv
147.4 kB
Complex_amplitudes_real.csv
147.4 kB
POSCAR
1.9 kB
R_OUT_refcalc_R=0.1294
30.2 kB
Rfactor_analysis_refcalc.pdf
890.7 kB
Rfactor_plots_refcalc.pdf
170.6 kB
THEOBEAMS.csv
101.4 kB
THEOBEAMS.pdf
90.7 kB
THEOBEAMS_norm.csv
101.4 kB
VIBROCC
104 Bytes
experiment_symmetry.ini
207 Bytes
refcalc-amp.out
280.6 kB
refcalc-fd.out
112.7 kB
PARAMETERS
925 Bytes
PHASESHIFTS
97.5 kB
POSCAR
1.9 kB
SUPP
AUXEXPBEAMS
547.7 kB
AUXGEO
6.0 kB
AUXLATGEO
261 Bytes
AUXNONSTRUCT
601 Bytes
BEAMLIST
15.2 kB
POSCAR_TL_SLSQP_intermediate
1.9 kB
POSCAR_bulk
360 Bytes
POSCAR_bulk_appended
1.5 kB
POSCAR_oricell
1.8 kB
Phaseshifts_plots.pdf
25.3 kB
SLSQP_result.npz
18.8 kB
VIBROCC_TL_SLSQP_intermediate
100 Bytes
compile_logs
compile-rfactor.log
659 Bytes
refcalc-compile_LMAX10.log
2.0 kB
refcalc-compile_LMAX11.log
2.0 kB
refcalc-compile_LMAX12.log
2.0 kB
refcalc-compile_LMAX13.log
2.0 kB
refcalc-compile_LMAX14.log
2.0 kB
refcalc-compile_LMAX15.log
2.0 kB
refcalc-compile_LMAX8.log
2.0 kB
refcalc-compile_LMAX9.log
2.0 kB
original_inputs
BEAMLIST
15.2 kB
DISPLACEMENTS
233 Bytes
EXPBEAMS.csv
486.1 kB
IVBEAMS
851 Bytes
PARAMETERS
925 Bytes
PHASESHIFTS
97.5 kB
POSCAR
1.9 kB
VIBROCC
102 Bytes
refcalc-250905-150931.log
1.8 MB
refcalc-FIN
119.7 kB
refcalc-PARAM
2.4 kB
rfactor-250905-150931.log
109.8 kB
rfactor-PARAM
680 Bytes
rfactor-WEXPEL
548.6 kB
VIBROCC
102 Bytes
bookkeeper_meta
378 Bytes
viperleed-calc-250905-150931.log
3.1 kB
t002.r002.001_S_250905-154046
OUT
POSCAR
1.9 kB
VIBROCC
104 Bytes
experiment_symmetry.ini
207 Bytes
PHASESHIFTS
97.5 kB
SUPP
BEAMLIST
15.4 kB
POSCAR_TL_SLSQP_intermediate
1.9 kB
POSCAR_bulk
360 Bytes
POSCAR_bulk_appended
1.5 kB
POSCAR_oricell
1.8 kB
Phaseshifts_plots.pdf
25.3 kB
SLSQP_result.npz
22.6 kB
VIBROCC_TL_SLSQP_intermediate
104 Bytes
compile_logs
original_inputs
DISPLACEMENTS
233 Bytes
EXPBEAMS.csv
486.1 kB
IVBEAMS
851 Bytes
PARAMETERS
925 Bytes
PHASESHIFTS
97.5 kB
POSCAR
1.9 kB
VIBROCC
104 Bytes
bookkeeper_meta
404 Bytes
t003.r001_250905-154046
DISPLACEMENTS
233 Bytes
EXPBEAMS.csv
486.1 kB
IVBEAMS
851 Bytes
OUT
Complex_amplitudes_imag.csv
147.4 kB
Complex_amplitudes_real.csv
147.4 kB
POSCAR
1.9 kB
R_OUT_refcalc_R=0.0900
30.2 kB
Rfactor_analysis_refcalc.pdf
883.9 kB
Rfactor_plots_refcalc.pdf
170.3 kB
THEOBEAMS.csv
101.4 kB
THEOBEAMS.pdf
90.7 kB
THEOBEAMS_norm.csv
101.4 kB
VIBROCC
104 Bytes
experiment_symmetry.ini
207 Bytes
refcalc-amp.out
280.6 kB
refcalc-fd.out
112.7 kB
PARAMETERS
925 Bytes
PHASESHIFTS
97.5 kB
POSCAR
1.9 kB
SUPP
AUXEXPBEAMS
547.7 kB
AUXGEO
6.0 kB
AUXLATGEO
261 Bytes
AUXNONSTRUCT
601 Bytes
BEAMLIST
15.4 kB
POSCAR_TL_SLSQP_intermediate
1.9 kB
POSCAR_bulk
360 Bytes
POSCAR_bulk_appended
1.5 kB
POSCAR_oricell
1.8 kB
Phaseshifts_plots.pdf
25.3 kB
SLSQP_result.npz
22.6 kB
VIBROCC_TL_SLSQP_intermediate
104 Bytes
compile_logs
compile-rfactor.log
659 Bytes
refcalc-compile_LMAX14.log
2.0 kB
refcalc-compile_LMAX15.log
2.0 kB
original_inputs
DISPLACEMENTS
233 Bytes
EXPBEAMS.csv
486.1 kB
IVBEAMS
851 Bytes
PARAMETERS
925 Bytes
PHASESHIFTS
97.5 kB
POSCAR
1.9 kB
VIBROCC
104 Bytes
refcalc-250905-154046.log
1.8 MB
refcalc-FIN
119.9 kB
refcalc-PARAM
2.4 kB
rfactor-250905-154046.log
109.8 kB
rfactor-PARAM
680 Bytes
rfactor-WEXPEL
548.6 kB
VIBROCC
104 Bytes
bookkeeper_meta
378 Bytes
viperleed-calc-250905-154046.log
3.1 kB
t003.r002.001_S_250905-162425
OUT
POSCAR
1.9 kB
VIBROCC
104 Bytes
experiment_symmetry.ini
207 Bytes
PHASESHIFTS
97.5 kB
SUPP
BEAMLIST
15.4 kB
POSCAR_TL_SLSQP_intermediate
1.9 kB
POSCAR_bulk
360 Bytes
POSCAR_bulk_appended
1.5 kB
POSCAR_oricell
1.8 kB
Phaseshifts_plots.pdf
25.3 kB
SLSQP_result.npz
17.8 kB
VIBROCC_TL_SLSQP_intermediate
104 Bytes
compile_logs
original_inputs
DISPLACEMENTS
233 Bytes
EXPBEAMS.csv
486.1 kB
IVBEAMS
851 Bytes
PARAMETERS
925 Bytes
PHASESHIFTS
97.5 kB
POSCAR
1.9 kB
VIBROCC
104 Bytes
bookkeeper_meta
404 Bytes
t004.r001_250905-162425
DISPLACEMENTS
233 Bytes
EXPBEAMS.csv
486.1 kB
IVBEAMS
851 Bytes
OUT
Complex_amplitudes_imag.csv
147.4 kB
Complex_amplitudes_real.csv
147.4 kB
POSCAR
1.9 kB
R_OUT_refcalc_R=0.0888
30.2 kB
Rfactor_analysis_refcalc.pdf
883.2 kB
Rfactor_plots_refcalc.pdf
170.3 kB
THEOBEAMS.csv
101.4 kB
THEOBEAMS.pdf
90.7 kB
THEOBEAMS_norm.csv
101.4 kB
VIBROCC
104 Bytes
experiment_symmetry.ini
207 Bytes
refcalc-amp.out
280.6 kB
refcalc-fd.out
112.7 kB
PARAMETERS
925 Bytes
PHASESHIFTS
97.5 kB
POSCAR
1.9 kB
SUPP
AUXEXPBEAMS
547.7 kB
AUXGEO
6.0 kB
AUXLATGEO
261 Bytes
AUXNONSTRUCT
601 Bytes
BEAMLIST
15.4 kB
POSCAR_TL_SLSQP_intermediate
1.9 kB
POSCAR_bulk
360 Bytes
POSCAR_bulk_appended
1.5 kB
POSCAR_oricell
1.8 kB
Phaseshifts_plots.pdf
25.3 kB
SLSQP_result.npz
17.8 kB
VIBROCC_TL_SLSQP_intermediate
104 Bytes
compile_logs
compile-rfactor.log
659 Bytes
refcalc-compile_LMAX14.log
2.0 kB
refcalc-compile_LMAX15.log
2.0 kB
original_inputs
DISPLACEMENTS
233 Bytes
EXPBEAMS.csv
486.1 kB
IVBEAMS
851 Bytes
PARAMETERS
925 Bytes
PHASESHIFTS
97.5 kB
POSCAR
1.9 kB
VIBROCC
104 Bytes
refcalc-250905-162425.log
1.8 MB
refcalc-FIN
119.9 kB
refcalc-PARAM
2.4 kB
rfactor-250905-162425.log
109.8 kB
rfactor-PARAM
680 Bytes
rfactor-WEXPEL
548.6 kB
VIBROCC
104 Bytes
bookkeeper_meta
378 Bytes
viperleed-calc-250905-162425.log
3.1 kB
history.info
1.3 kB
README.md
4.2 kB