surfinpy.data

class surfinpy.data.DataSet(cation, x, y, energy, label, color=None, funits=0, file=None, area=None, nspecies=None, entropy=False, temp_range=False, zpe=False)[source]

Bases: object

Object that contains information about a DFT calculation to be added to the phase diagram calculation. This object is used in both the surface and bulk phase diagram methods.

Parameters

  • cation (int) – Number of cations in dataset

  • x (int) – Number of species x in dataset

  • y (int) – Number of species y in dataset

  • energy (float) – DFT evaluated energy of reference dataset

  • label (str) – Label of dataset to be used in phase diagram

  • color (string) – Desired color of this phase in the phase diagram

  • funits (int) – Number of formula units in dataset

  • file (str) – yaml file containing vibrational frequencies

  • area (float) – Surface area - required for surface calculations

  • nspecies (int) – Number of species that are constituent parts of the surface.

  • entropy (bool) – Is entropy to be considered?

  • temp_range (list) – Temperature range to calculate vibrational entropy across

  • zpe (bool) – Is the zero point energy to be considered?

class surfinpy.data.ReferenceDataSet(cation, anion, energy, funits, color=None, file=None, entropy=False, temp_range=None, zpe=False)[source]

Bases: object

Object that contains information about the reference DFT calculation to be used in the phase diagram calculation. This object is used in both the surface and bulk phase diagram methods.

Parameters

  • cation (int) – Number of cations in reference dataset

  • anion (int) – Number of anions in reference dataset

  • energy (float) – DFT evaluated energy of reference dataset

  • funits (int) – Number of formula units in reference dataset

  • color (string) – Desired color of this phase in the phase diagram

  • file (str):) – yaml file containing vibrational frequencies

  • entropy (bool) – Is entropy to be considered?

  • temp_range (list) – Temperature range to calculate vibrational entropy across

  • zpe (bool) – Is the zero point energy to be considered?