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

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). configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed Static calculation of a non-orthogonal periodic cell of particles (cell fixed, particles fixed) Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles at zero absolute temperature in a fixed configuration. karls karls 2014-04-15 Property Definition Physics Validator Property Documentation Wiki
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species

type string false [":"] true The element symbol for each particle.

unrelaxed-configuration-positions

type float true [":" 3] true The [x,y,z] coordinates of each particle.

unrelaxed-periodic-cell-vector-1

type float true [3] true The [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

type float true [3] true The [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

type float true [3] true The [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

type float true [] true The potential energy of the system.

unrelaxed-cauchy-stress

type float true [6] false The [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

type float true [":" 3] false The [x,y,z] components of the force on each particle.

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