structure-triclinic-crystal-npt


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structure-triclinic-crystal-npt
Property Definition ID
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tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt
Title
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Equilibrium triclinic crystal structure at a given temperature and stress state
Description
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Conventional lattice parameters and basis atom positions of a triclinic crystal at a given temperature and stress state.
Contributor
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Maintainer
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Creation date
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2014-04-15
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Property Definition Keys


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Required Optional

a

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average length of unit cell vector <a>. The associated direction must correspond to the first component of the entries of 'basis-atom-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system.
typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe angle between unit cell vectors <b> and <c> (which correspond to the second and third components of the entries of 'basis-atom-coordinates', respectively). Must be strictly greater than zero and strictly less than 90 degrees.

b

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe average length of unit cell vector <b>. The associated direction must correspond to the second component of the entries of 'basis-atom-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system.
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.
typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe angle between unit cell vectors <a> and <c> (which correspond to the first and third components of the entries of 'basis-atom-coordinates', respectively). Must be strictly greater than zero and strictly less than 90 degrees.

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.
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_2 is in the direction of (<c> x <a>), and e_3 is in the direction of (<e_1> x <e_2>). The expected form should be [d e f r s t].
typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe angle between unit cell vectors <a> and <b> (which correspond to the first and second components of the entries of 'basis-atom-coordinates', respectively). Must be strictly greater than zero and strictly less than 90 degrees.
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'.
typefloat
has-unittrue
extent[]
requiredtrue
descriptionTemperature of the crystal.
typestring
has-unitfalse
extent[":"]
requiredfalse
descriptionShort name defining the triclinic crystal type.
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).
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'.
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'.
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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