## cohesive-energy-lattice-invariant-shear-path-cubic-crystal

Property Definition (short name) A common way to refer to the Property Definition. Note there may be multiple Property Definitions with the same short name, to fully distinguish between Property Definitions the full Tag URI must be used (the Property Definition ID). cohesive-energy-lattice-invariant-shear-path-cubic-crystal tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-path-cubic-crystal Cohesive energy for a lattice-invariant shear path deformation of a cubic crystal Cohesive energy versus shear relation along a lattice-invariant deformation path of a cubic crystal at zero absolute temperature. The lattice-invariant shear path is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system. All primitive unit cell atomic shifts are energy minimized for each value of the shear parameter. Jiadi Jiadi 2015-05-26 Property Definition Physics Validator Property Documentation Wiki
See the KIM Properties Framework for more detailed information.

Jump below to Property Documentation Wiki content

#### Property Definition Keys

Required Optional

#### a

type float true [] true Equilibrium conventional lattice constant of the reference (unsheared) cubic crystal at zero temperature under stress-free boundary conditions.

#### basis-atom-coordinates

type float false [":" 3] true Fractional coordinates of the basis atoms in the conventional unit cell for the reference stress-free crystal. If the unit cell vectors are denoted by , , and , and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ]. All components of each basis atom should be between zero and one, inclusive of zero.

#### cohesive-potential-energy

type float true [":"] true A vector of cohesive energy (negative of the potential energy per atom) values for a crystal sheared by the corresponding shear parameter values in the vector shear-parameter.

#### shear-direction

type int false [3] true The shear strain direction given as a crystallographic direction consisting of three integers relative to the conventional crystal coordinate system.

#### shear-parameter

type float false [":"] true A vector of shear parameter values in normalized units, such that a shear parameter of zero corresponds to the reference crystal structure, and a shear parameter of one restores the Bravais lattice structure.

#### shear-plane-normal

type int false [3] true The shear strain plane normal given as a vector of Miller indices (three integers) relative to the conventional crystal coordinate system.

#### species

type string false [":"] true The element symbols of the basis atoms. The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'.

#### short-name

type string false [":"] false Short name defining the cubic crystal type.

#### space-group

type string false [] false Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc).

#### wyckoff-coordinates

type float false [":" 3] false Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors. The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'.

#### wyckoff-multiplicity-and-letter

type string false [":"] false Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b). Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'. The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'.

#### wyckoff-species

type string false [":"] false The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal. The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'.

### Property Documentation Wiki

Wiki is ready to accept new content.