monovacancy-neutral-relaxation-volume-crystal-npt


Property Definition (short name)
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monovacancy-neutral-relaxation-volume-crystal-npt
Property Definition ID
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tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt
Title
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Volume change from relaxation of neighboring atoms around a neutral vacant atom site in a crystal at zero temperature and a given stress state
Description
A description about this Property Definition.
Volume change from relaxation of neighboring atoms around a neutral vacant atom site at a given stress state in a (possibly multispecies) infinite host crystal lattice at zero temperature.
Contributor
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jl2922
Maintainer
The user or organization who currently maintains this Property Definition.
jl2922
Creation date
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2015-07-28
Content on GitHub
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Property Definition Keys


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host-a

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

host-alpha

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe angle between the host crystal unit cell vectors <b> and <c>. Must be strictly greater than zero and strictly less than 90 degrees.

host-b

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

host-beta

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe angle between the host crystal unit cell vectors <a> and <c>. Must be strictly greater than zero and strictly less than 90 degrees.

host-c

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

host-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 of the host crystal. 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].

host-gamma

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe angle between the host crystal unit cell vectors <a> and <b>. Must be strictly greater than zero and strictly less than 90 degrees.

host-removed-atom

typeint
has-unitfalse
extent[]
requiredtrue
descriptionThe index of the Wyckoff site corresponding to the atom being removed from the host lattice. This value refers to the ordering in 'host-wyckoff-multiplicity-and-letter' and ranges from one to the number of unique Wyckoff sites in the host crystal. The species of the atom being removed should match the species of the (monoatomic) reservoir crystal.

host-space-group

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

host-wyckoff-coordinates

typefloat
has-unitfalse
extent[":" 3]
requiredtrue
descriptionCoordinates of the unique Wyckoff sites needed to generate the host lattice from its fully symmetry-reduced description, given as fractions of the host crystal lattice vectors. The origin used to specify the Wyckoff coordinates is assumed to correspond to the standard/default setting (see http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-def-choice). The order of elements in this array must correspond to the order of the entries listed in 'host-wyckoff-multiplicity-and-letter' and 'host-wyckoff-species'.

host-wyckoff-multiplicity-and-letter

typestring
has-unitfalse
extent[":"]
requiredtrue
descriptionMultiplicity and standard letter of the unique Wyckoff sites (e.g. 4a, 2b) needed to generate the host lattice from its fully symmetry-reduced description. The order of elements in this array must correspond to the order of the entries listed in 'host-wyckoff-coordinates' and 'host-wyckoff-species'.

host-wyckoff-species

typestring
has-unitfalse
extent[":"]
requiredtrue
descriptionThe element symbol of the atomic species of the unique Wyckoff sites used to generate the host crystal from its fully symmetry-reduced description. The order of the entries must correspond to the order of the entries in 'host-wyckoff-coordinates' and 'host-wyckoff-multiplicity-and-letter'.

relaxation-volume

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe change in volume associated with the contraction around a vacant atom site in an infinitely large crystal due to the relaxation of neighboring atoms.

host-short-name

typestring
has-unitfalse
extent[":"]
requiredfalse
descriptionShort name describing the host crystal type (e.g. fcc, bcc, diamond).


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