cohesive-energy-relation-cubic-crystal


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cohesive-energy-relation-cubic-crystal
Property Definition ID
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tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal
Title
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Cohesive energy versus lattice constant relation for a cubic crystal
Description
A description about this Property Definition.
Cohesive energy versus lattice constant relation for a cubic crystal at zero absolute temperature. Lattice constants are taken to correspond to the conventional cubic unit cell. Moreover, note that here the cohesive energy is defined as the *negative* of the potential energy per atom.
Contributor
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karls
Maintainer
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karls
Creation date
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2014-04-15
Content on GitHub
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Property Definition Keys


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a

typefloat
has-unittrue
extent[":"]
requiredtrue
descriptionA vector of conventional unit cell lattice constants 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.

cohesive-potential-energy

typefloat
has-unittrue
extent[":"]
requiredtrue
descriptionCohesive energy (negative of the potential energy per atom) associated with the corresponding lattice constant.

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'.

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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