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monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt

Property Definition (short name) A common way to refer to the Property Definition. Note there may be multiple Property Definitions with the same short name, to fully distinguish between Property Definitions the full Tag URI must be used (the Property Definition ID).	monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt
Property Definition ID The full Property Definition identifier using the Tag URI scheme.	tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt
Title A brief one-sentence description of this Property Definition.	Unrelaxed formation potential energy of a neutral monovacancy in a crystal at zero temperature and a given stress state
Description A description about this Property Definition.	Unrelaxed potential energy of formation of a neutral monovacancy in a (possibly multispecies) infinite host crystal lattice at zero temperature relative to a given infinite monoatomic reference lattice ('reservoir') at zero temperature.
Contributor The user or organization who initially contributed this Property Definition.	jl2922
Maintainer The user or organization who currently maintains this Property Definition.	jl2922
Creation date The date the Property Definition was "minted", based on its Tag URI.	2015-07-28
Content on GitHub The following content may be available on GitHub: Property Definition (an EDN file containing the Property Definition Keys listed below); Physics Validator (a script provided by the user for validating that an instance of the Property is physically valid); Property Documentation Wiki (the contents of the Wiki displayed at the bottom of this page).	Property Definition Physics Validator Property Documentation Wiki

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Property Definition Keys

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host-a

type	float
has-unit	true
extent	[]
required	true
description	The 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

type	float
has-unit	true
extent	[]
required	true
description	The 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

type	float
has-unit	true
extent	[]
required	true
description	The 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

type	float
has-unit	true
extent	[]
required	true
description	The 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

type	float
has-unit	true
extent	[]
required	true
description	The 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

type	float
has-unit	true
extent	[6]
required	true
description	The [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

type	float
has-unit	true
extent	[]
required	true
description	The 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

type	int
has-unit	false
extent	[]
required	true
description	The 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

type	string
has-unit	false
extent	[]
required	true
description	Hermann-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

type	float
has-unit	false
extent	[":" 3]
required	true
description	Coordinates 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

type	string
has-unit	false
extent	[":"]
required	true
description	Multiplicity 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

type	string
has-unit	false
extent	[":"]
required	true
description	The 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'.

reservoir-a

type	float
has-unit	true
extent	[]
required	true
description	The length of the reservoir crystal unit cell vector <a>. The associated direction must correspond to the first component of the entries of 'reservoir-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system.

reservoir-alpha

type	float
has-unit	true
extent	[]
required	true
description	The angle between the reservoir crystal unit cell vectors <b> and <c>. Must be strictly greater than zero and strictly less than 90 degrees.

reservoir-b

type	float
has-unit	true
extent	[]
required	true
description	The length of the reservoir crystal unit cell vector <b>. The associated direction must correspond to the second component of the entries of 'reservoir-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system.

reservoir-beta

type	float
has-unit	true
extent	[]
required	true
description	The angle between the reservoir crystal unit cell vectors <a> and <c>. Must be strictly greater than zero and strictly less than 90 degrees.

reservoir-c

type	float
has-unit	true
extent	[]
required	true
description	The length of the reservoir crystal unit cell vector <c>. The associated direction must correspond to the second component of the entries of 'reservoir-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system.

reservoir-cauchy-stress

type	float
has-unit	true
extent	[6]
required	true
description	The [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 reservoir 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].

reservoir-gamma

type	float
has-unit	true
extent	[]
required	true
description	The angle between the reservoir crystal unit cell vectors <a> and <b>. Must be strictly greater than zero and strictly less than 90 degrees.

reservoir-space-group

type	string
has-unit	false
extent	[]
required	true
description	Hermann-Mauguin designation for the space group associated with the symmetry of the reservoir crystal (e.g. Immm, Fm-3m, P6_3/mmc).

reservoir-wyckoff-coordinates

type	float
has-unit	false
extent	[":" 3]
required	true
description	Coordinates of the unique Wyckoff sites needed to generate the reservoir lattice from its fully symmetry-reduced description, given as fractions of the reservoir 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 'reservoir-wyckoff-multiplicity-and-letter' and 'reservoir-wyckoff-species'.

reservoir-wyckoff-multiplicity-and-letter

type	string
has-unit	false
extent	[":"]
required	true
description	Multiplicity and standard letter of the unique Wyckoff sites (e.g. 4a, 2b) needed to generate the reservoir lattice from its fully symmetry-reduced description. The order of elements in this array must correspond to the order of the entries listed in 'reservoir-wyckoff-coordinates' and 'reservoir-wyckoff-species'.

reservoir-wyckoff-species

type	string
has-unit	false
extent	[":"]
required	true
description	The element symbol of the atomic species of the unique Wyckoff sites used to generate the reservoir crystal from its fully symmetry-reduced description. The order of the entries must correspond to the order of the entries in 'reservoir-wyckoff-coordinates' and 'reservoir-wyckoff-multiplicity-and-letter'. By convention, we take the reservoir to be monoatomic and to be of the same species as the atom removed to introduce the monovacancy.

unrelaxed-formation-potential-energy

type	float
has-unit	true
extent	[]
required	true
description	The potential energy of formation associated with extracting the 'host-removed-atom' from the unrelaxed, infinite host crystal at zero temperature, and adding it to the reservoir crystal at zero temperature.

host-short-name

type	string
has-unit	false
extent	[":"]
required	false
description	Short name describing the host crystal type (e.g. fcc, bcc, diamond).

reservoir-cohesive-potential-energy

type	float
has-unit	true
extent	[]
required	false
description	The cohesive potential energy (negative of the potential energy per atom) of the reservoir crystal.

reservoir-short-name

type	string
has-unit	false
extent	[":"]
required	false
description	Short name describing the reservoir crystal type (e.g. fcc, bcc, diamond).

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