Materials Project Documentation

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Return to materialsproject.org

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Methodology

Materials Methodology

Overview of methodology for materials-related calculations and analyses on the Materials Project (MP).

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Last updated 2 years ago

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Calculation Details

Thermodynamic Stability

Electronic Structure

Phonon Dispersion

Diffraction Patterns

Aqueous Stability (Pourbaix)

Magnetic Properties

Elastic Constants

Piezoelectric Constants

Dielectric Constants

Equations of State (EOS)

X-ray Absorption Spectra (XAS)

Surface Energies

Grain Boundaries

Suggested Substrates

Related Materials

Optical absorption spectra