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List of Properties

In this section of the documentation, we review in detail the physical relevance and description of each property available for computation.

In each case, we also explain how such results are presented to the user under the interface of the Results Tab within Jobs Viewer, when results are extracted from the output of simulations.

Illustrations of the JSON schemas and associated examples for each property discussed in the present section are contained in this page, and referenced at the end of each property's dedicated description.

At the top of each property's page, we include colored badges referring to the property classification, distinguishing between scalar and non-scalar types and between the different types of Materials Properties.

Materials Properties

Below we provide a list of Materials properties that can be extracted on our platform. The reader can click each entry to be redirected to the relevant documentation explanation.

Scalar

Property Overview
Total Energy The ground state energy (free energy) of the system
Fermi Energy The highest energy level occupied by electrons in a system
Surface Energy The energy of a crystal surface
Formation Energy The energy required to create defects
Pressure Scalar average pressure
Zero Point Energy Energy of the lowest vibrational level wrt to vacuum
Total Energy Contributions Ewald, Exchange correlation and Hartree contributions to the total energy
Total Force Sum of the atomic forces

Non-Scalar

Property Overview
Stress tensor 3x3 matrix expressing stresses in x, y and z dimensions
Charge density Spatial function of charge distribution
Band Structure Electronic Band Structure
Band Gap Electronic Band Gap (direct / indirect)
Electronic Density of States Electronic Density of States (including partial contributions)
Phonon Dispersions The dispersion plot of lattice vibrations (phonons) frequencies
Phonon Density of States The Density of States of Phonons

Structural

Property Overview
Magnetic Moments The magnetic moment of ferromagnetic materials when the "Magnetism" modifier is activated
Basis Atoms The individual atoms comprised in the crystal structure
Atomic forces Force exerted on each atom by its surrounding
Bravais Lattice The underlying Bravais Lattice of the crystal structure
Space Group Information about the symmetry elements contained in crystal structure
Final Structure The final crystal structure obtained from basis atoms and lattice, and its visualization

Elemental

Property Overview
Atomic Radius The mean distance between atomic nucleus and edge of electron cloud
Electronegativity The capacity of the atom to attract shared electrons
Ionization Potential The energy required to strip an atom of its outermost electron

Workflow Monitors

Below we list the data points that can be monitored during the course of the execution of a Workflow computation.

Output information Overview
Standard Output Standard output of an execution unit in UNIX sense
Ionic Convergence Convergence information on ionic moves in relaxation or molecular dynamics calculations
Electronic Convergence Convergence information on self-consistent electronic calculation steps