structure-hexagonal-crystal-npt


Property Definition (short name)
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structure-hexagonal-crystal-npt
Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt
Title
A brief one-sentence description of this Property Definition.
Equilibrium hexagonal crystal structure at a given temperature and stress state
Description
A description about this Property Definition.
Conventional lattice parameters of a hexagonal crystal at a given temperature and stress state.
Contributor
The user or organization who initially contributed this Property Definition.
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
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Property Definition Keys


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a

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average length of unit cell vectors <a> and <b>. The two associated directions must correspond to the first and second components of the entries of 'basis-atom-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system.

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.

c

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average length of unit cell vector <c>. The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system.

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 (<e_1>,<e_2>,<e_3>) used to express the stress should be such that e_1 is in the direction of <a>, e_3 is in the direction of <c>, and e_2 is in the direction of (<c> x <a>). The expected form should be [d d e 0 0 r].

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 hexagonal 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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