bulk-modulus-isothermal-cubic-crystal-npt


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bulk-modulus-isothermal-cubic-crystal-npt
Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt
Title
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Isothermal bulk modulus of a cubic crystal at constant temperature and hydrostatic stress
Description
A description about this Property Definition.
Isothermal bulk modulus of a cubic crystal at constant temperature and hydrostatic stress.
Contributor
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karls
Maintainer
The user or organization who currently maintains this Property Definition.
karls
Creation date
The date the Property Definition was "minted", based on its Tag URI.
2014-04-15
Content on GitHub
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Property Definition Keys


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a

typefloat
has-unittrue
extent[]
requiredtrue
descriptionAverage equilibrium conventional lattice constant of the cubic crystal.

basis-atom-coordinates

typefloat
has-unitfalse
extent[":" 3]
requiredtrue
descriptionFractional coordinates of the basis atoms in the conventional unit cell. If the unit cell vectors are denoted by <a>, <b>, and <c>, 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.

cauchy-stress

typefloat
has-unittrue
extent[6]
requiredtrue
descriptionThe [xx,yy,zz,yz,xz,xy] (i.e. [11,22,33,23,13,12]) components of the Cauchy stress acting on the periodic cell. The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress.

isothermal-bulk-modulus

typefloat
has-unittrue
extent[]
requiredtrue
descriptionIsothermal bulk modulus of the cubic crystal at the specified temperature and stress state.

species

typestring
has-unitfalse
extent[":"]
requiredtrue
descriptionThe 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'.

temperature

typefloat
has-unittrue
extent[]
requiredtrue
descriptionTemperature of the crystal.

short-name

typestring
has-unitfalse
extent[":"]
requiredfalse
descriptionShort name defining the cubic crystal type.

space-group

typestring
has-unitfalse
extent[]
requiredfalse
descriptionHermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc).

wyckoff-coordinates

typefloat
has-unitfalse
extent[":" 3]
requiredfalse
descriptionCoordinates 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

typestring
has-unitfalse
extent[":"]
requiredfalse
descriptionMultiplicity 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

typestring
has-unitfalse
extent[":"]
requiredfalse
descriptionThe 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'.


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