configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed


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configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed
Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed
Title
A brief one-sentence description of this Property Definition.
Static calculation of a non-orthogonal periodic cell of particles (cell fixed, particles fixed)
Description
A description about this Property Definition.
Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles at zero absolute temperature in a fixed configuration.
Contributor
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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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species

typestring
has-unitfalse
extent[":"]
requiredtrue
descriptionThe element symbol for each particle.

unrelaxed-configuration-positions

typefloat
has-unittrue
extent[":" 3]
requiredtrue
descriptionThe [x,y,z] coordinates of each particle.

unrelaxed-periodic-cell-vector-1

typefloat
has-unittrue
extent[3]
requiredtrue
descriptionThe [x,y,z] components of periodic cell vector 1. Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad.

unrelaxed-periodic-cell-vector-2

typefloat
has-unittrue
extent[3]
requiredtrue
descriptionThe [x,y,z] components of periodic cell vector 2. Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad.

unrelaxed-periodic-cell-vector-3

typefloat
has-unittrue
extent[3]
requiredtrue
descriptionThe [x,y,z] components of periodic cell vector 3. Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad.

unrelaxed-potential-energy

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe potential energy of the system.

unrelaxed-cauchy-stress

typefloat
has-unittrue
extent[6]
requiredfalse
descriptionThe [xx,yy,zz,yz,xz,xy] (i.e. [11,22,33,23,13,12]) components of the Cauchy stress conjugate to the shape of the periodic cell.

unrelaxed-configuration-forces

typefloat
has-unittrue
extent[":" 3]
requiredfalse
descriptionThe [x,y,z] components of the force on each particle.


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