The data are organized in folders. Two main folders are: data_for_rc2.0 and data_for_rc1.2, containing all our results for the values of the cutoff r_c=2.0 and r_c=1.3, respectively.
Within each of the main folders, there is a text file fit_range.txt where the range of parameters used in the fitting procedure is described in detail for all the quantities. There is also a figure of the phase diagram for the corresponding cut-off, which is the same as in the main article (Fig. 2 for r_c=2.0 and Fig. 4 for r_c=1.2). The subfolder B2 contains data on the second virial coefficient as a function of the temperature. The other sub-folders contain the results for various quantities evaluated separately in the fluid and solid phases. In the case r_c=2.0, we separate the results for vapor, liquid and solid phase, while for r_c=1.2 there is only one fluid phase and a solid phase. Within each of these subfolders, there are sub-folders containing data and fitting results related to different quantities we evaluated in simulations.
For the fluid phases we evaluated the following:
- Energy
- Diffusion coefficient
- Pressure
- Thermal conductivity
- Viscosity
- Surface tension (vapor-liquid surface tension corresponding to Fig. 3 in the main text: in the folder data_for_rc2.0/liquid/surface_tension)
For the solid phases we evaluated:
- Energy
- Free energy
- Pressure
- Thermal conductivity
Within each of the sub-folders, there is a text file with the data and a text file with the fit coefficients in full accuracy. We also give a pdf file with the expression for the fitting polynomials and a pdf file showing all the measured values in a figure.
The folder structure is as follows:
ReadMe.txt
ReadMe.rtf
data_for_rc2.0
fit_range.txt
data_for_rc2.0/B2
B2_rc2.0
B2_rc2.0.pdf
data_for_rc2.0/vapor
data_for_rc2.0/vapor/diffusion_coefficient
diffusion_coefficient_vapor_rc2.0.pdf
diffusion_V2.0_fit
fit_coefficients_diffusion_coefficients_rc2.0.txt
diffusion_coefficient_vapor_polynomial.pdf
data_for_rc2.0/vapor/energy
energy_vapor_rc2.0.pdf
energy_vapor_rc2.0.txt
fit_coefficients_energy_vapor_rc2.0.txt
energy_pressure_vapor_polynomial.pdf
data_for_rc2.0/vapor/pressure
pressure_vapor_rc2.0.pdf
pressure_vapor_rc2.0.txt
fit_coefficients_energy_vapor_rc2.0.txt
energy_pressure_vapor_polynomial.pdf
data_for_rc2.0/vapor/thermal_conductivity
thermal_conductivity_vapor_polynomial.pdf
thermal_conductivity_vapor_rc2.0.txt
fit_coefficients_thermal_conductivity_rc2.0.txt
thermal_conductivity_vapor_polynomial.pdf
data_for_rc2.0/vapor/viscosity
viscosity_vapor_rc2.0.pdf
viscosity_vapor_rc2.0.txt
fit_coefficients_viscosity_vapor_rc2.0.txt
viscosity_vapor_polynomial.pdf
data_for_rc2.0/liquid
data_for_rc2.0/liquid/diffusion_coefficient
diffusion_coefficient_liquid_rc2.0.pdf
diffusion_coefficient_liquid_rc2.0.txt
diffusion_coefficient_polynomial.pdf
fit_coefficients_diffusion_coefficient_liquid_rc2.0.txt
data_for_rc2.0/liquid/energy
energy_liquid_rc2.0.pdf
energy_liquid_rc2.0.txt
fit_coefficients_energy_pressure_liquid_rc2.0.txt
polynomial_energy_pressure_liquid.pdf
data_for_rc2.0/liquid/pressure
pressure_liquid.pdf
pressure_liquid_rc2.0.txt
fit_coefficients_energy_pressure_liquid_rc2.0.txt
polynomial_energy_pressure_liquid.pdf
data_for_rc2.0/liquid/thermal_conductivity
thermal_conductivity_liquid_rc2.0.pdf
thermal_conductivity_liquid_rc2.0.txt
fit_coefficients_thermal_conductivity_liquid_rc2.0.txt
thermal_conductivity_liquid_fluid_rc2.0.pdf
data_for_rc2.0/liquid/viscosity
viscosity_liquid_rc2.0.pdf
viscosity_liquid_rc2.0.txt
fit_coefficients_fluid_rc2.0.txt
viscosity_polynomial.pdf
data_for_rc2.0/liquid/surface_tension
surface_tension.pdf
surfacetension.txt
profile_gamma.pdf
data_for_rc2.0/solid
energy_difference_fcc_hcp_rc2.0.txt
data_for_rc2.0/solid/energy
energy_solid_rc2.0.pdf
energy_solid_rc2.0.txt
fit_coefficient_A_E_P_solid_rc2.0.txt
solid_polynomial.pdf
zero_temperature_energy_difference_fcc_hcp_rc2.0.txt
data_for_rc2.0/solid/free_energy
free_energy_solid_rc2.0.pdf
free_energy_solid_rc2.0.txt
fit_coefficient_A_E_P_solid_rc2.0.txt
solid_polynomial.pdf
free_energy_difference_fcc_hcp_rc2.0.txt
data_for_rc2.0/solid/pressure
pressure_solid_rc2.0.pdf
pressure_solid_rc2.0.txt
fit_coefficient_A_E_P_solid_rc2.0.txt
solid_polynomial.pdf
data_for_rc2.0/solid/ thermal_conductivity
thermal_conductivity_solid_rc2.0.pdf
thermal_conducitivity_solid_rc2.0.txt
fit_coefficients_kappa_solid_rc2.0.txt
kappa_polynomial.pdf
data_for_rc1.2
fit_range.txt
data_for_rc1.2/B2
B2_1.2
B2_1.2.pdf
data_for_rc1.2/fluid
data_for_rc1.2/fluid/diffusion_coefficient
diffusion_coefficient_fluid_rc1.2.pdf
diffusion_coefficient_fluid_rc1.2.txt
diffusion_coefficient_polynomial.pdf
fit_coefficients_diffusion_coefficient_fluid_rc1.2.txt
data_for_rc1.2/ fluid/energy_liquid_fluid
energy_fluid_rc1.2.pdf
energy_ fluid_rc1.2.txt
fit_coefficients_energy_pressure_fluid_rc1.2.txt
polynomial_energy_pressure_fluid.pdf
data_for_rc1.2/ fluid/pressure_liquid_fluid
pressure_rc1.2.pdf
pressure_rc1.2.txt
fit_coefficients_energy_pressure_fluid_rc1.2.txt
polynomial_energy_pressure_fluid.pdf
data_for_rc1.2/ fluid/thermal_conductivity
thermal_conductivity_fluid_rc1.2.pdf
thermal_conductivity_fluid_rc1.2.txt
fit_coefficients_thermal_conductivity_fluid_rc1.2.txt
thermal_conductivity_liquid_fluid_rc1.2.pdf
data_for_rc1.2/ fluid/viscosity
viscosity_fluid_rc1.2.pdf
viscosity_fluid_rc1.2.txt
fit_coefficients_fluid_rc1.2.txt
viscosity_polynomial.pdf
data_for_rc1.2/solid
energy_difference_fcc_hcp_rc1.2.txt
data_for_rc1.2/solid/energy
energy_solid_rc1.2.pdf
energy_solid_rc1.2.txt
fit_coefficient_freeenergy_energy_pressure.txt
solid_polynomial.pdf
zero_temperature_energy_difference_fcc_hcp_rc1.2.txt
data_for_rc1.2/solid/free_energy
free_energy_solid_rc1.2.pdf
free_energy_solid_rc1.2.txt
fit_coefficient_freeenergy_energy_pressure.txt
solid_polynomial.pdf
free_energy_difference_fcc_hcp_rc1.2.txt
data_for_rc1.2/solid/pressure
pressure_solid_rc1.2.pdf
pressure_solid_rc1.2.txt
fit_coefficient_freeenergy_energy_pressure.txt
solid_polynomial.pdf
data_for_rc1.2/solid/ thermal_conductivity
thermal_conductivity_solid_rc1.2.pdf
thermal_conducitivity_solid_rc1.2.txt
fit_coefficient_thermal_conductivity_solid_rc1.2.txt kappa_polynomial.pdf