configuration-periodic-2d-cell-fixed-particles-fixed


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configuration-periodic-2d-cell-fixed-particles-fixed
Property Definition ID
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tag:staff@noreply.openkim.org,2015-10-12:property/configuration-periodic-2d-cell-fixed-particles-fixed
Title
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Static calculation of a two-dimensional periodic cell of particles (cell fixed, particles fixed)
Description
A description about this Property Definition.
Energy (and, optionally, forces and stresses) of a two-dimensional periodic cell of particles at zero absolute temperature with the cell and particles held fixed.
Contributor
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Mwen
Maintainer
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Mwen
Creation date
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2015-10-12
Content on GitHub
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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. The cross product of `unrelaxed-periodic-cell-vector-1' and `unrelaxed-periodic-cell-vector-2' determines the positive direction for the z coordinate (assuming the right-hand rule). The x and y coordinates of all the particles should be located in the parallelogram defined by `unrelaxed-periodic-cell-vector-1' and `unrelaxed-periodic-cell-vector-2'.

unrelaxed-periodic-cell-vector-1

typefloat
has-unittrue
extent[3]
requiredtrue
descriptionThe [x,y,z] components of periodic cell vector 1 must be aligned along the x axis of the Cartesian coordinates (i.e. define it as [a, 0, 0]), where `a' is a positive constant.

unrelaxed-periodic-cell-vector-2

typefloat
has-unittrue
extent[3]
requiredtrue
descriptionThe [x,y,z] components of periodic cell vector 2 must be defined as [b, c, 0], where `b' is a non-negative constant and `c' is a positive constant

unrelaxed-potential-energy

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

unrelaxed-2d-cauchy-stress

typefloat
has-unittrue
extent[3]
requiredfalse
descriptionThe [xx,yy,xy] (i.e. [11,22,12]) components of the 2D 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. The cross product of `unrelaxed-periodic-cell-vector-1' and `unrelaxed-periodic-cell-vector-2' determines the positive direction for the z component (assuming the right-hand rule).


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