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-[{"tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass" {"property-id" "tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass" "property-title" "Atomic mass" "property-description" "The atomic mass of the element" "species" {"type" "string" "has-unit" false "extent" [] "required" true "description" "Element symbol of the species"} "mass" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Mass of a single atom of the species"}} "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt" "property-title" "Isothermal bulk modulus of a cubic crystal at constant temperature and hydrostatic stress" "property-description" "Isothermal bulk modulus of a cubic crystal at constant temperature and hydrostatic stress." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "isothermal-bulk-modulus" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Isothermal bulk modulus of the cubic crystal at the specified temperature and stress state."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."}} "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-hexagonal-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-hexagonal-crystal-npt" "property-title" "Isothermal bulk modulus of a hexagonal crystal structure at constant temperature and stress" "property-description" "Isothermal bulk modulus of a hexagonal crystal structure at constant temperature and stress." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vectors <a> and <b>.  The two associated directions must correspond to the first and second components of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "isothermal-bulk-modulus" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Isothermal bulk modulus of the hexagonal crystal at the specified temperature and stress state."} "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.  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_3 is in the direction of <c>, and e_2 is in the direction of (<c> x <a>).  The expected form should be [d d e 0 0 r]."}} "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-path-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-path-cubic-crystal" "property-title" "Cohesive energy for a lattice-invariant shear path deformation of a cubic crystal" "property-description" "Cohesive energy versus shear relation along a lattice-invariant deformation path of a cubic crystal at zero absolute temperature. The lattice-invariant shear path is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system.  All primitive unit cell atomic shifts are energy minimized for each value of the shear parameter." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the reference (unsheared) cubic crystal at zero temperature under stress-free boundary conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell for the reference stress-free crystal.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "shear-direction" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear strain direction given as a crystallographic direction consisting of three integers relative to the conventional crystal coordinate system."} "shear-plane-normal" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear strain plane normal given as a vector of Miller indices (three integers) relative to the conventional crystal coordinate system."} "shear-parameter" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "A vector of shear parameter values in normalized units, such that a shear parameter of zero corresponds to the reference crystal structure, and a shear parameter of one restores the Bravais lattice structure."} "cohesive-potential-energy" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of cohesive energy (negative of the potential energy per atom) values for a crystal sheared by the corresponding shear parameter values in the vector shear-parameter."}} "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal" "property-title" "Cohesive energy for an unrelaxed lattice-invariant shear path deformation of a cubic crystal" "property-description" "Unrelaxed cohesive energy versus shear relation along a lattice-invariant deformation path of a cubic crystal at zero absolute temperature. The lattice-invariant shear path is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system.  Unit cell atomic shifts are NOT minimized for each value of the shear parameter." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the reference (unsheared) cubic crystal at zero temperature under stress-free boundary conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell for the reference stress-free crystal.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "shear-direction" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear strain direction given as a crystallographic direction consisting of three integers relative to the conventional crystal coordinate system."} "shear-plane-normal" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear strain plane normal given as a vector of Miller indices (three integers) relative to the conventional crystal coordinate system."} "shear-parameter" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "A vector of shear parameter values in normalized units, such that a shear parameter of zero corresponds to the reference crystal structure, and a shear parameter of one restores the Bravais lattice structure."} "cohesive-potential-energy-unrelaxed" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of the unrelaxed cohesive energy (negative of the potential energy per atom) values for a crystal sheared by the corresponding shear parameter values in the vector shear-parameter."}} "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" "property-title" "Cohesive energy versus lattice constant relation for a cubic crystal" "property-description" "Cohesive energy versus lattice constant relation for a cubic crystal at zero absolute temperature.  Lattice constants are taken to correspond to the conventional cubic unit cell.  Moreover, note that here the cohesive energy is defined as the *negative* of the potential energy per atom." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of conventional unit cell lattice constants of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "cohesive-potential-energy" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Cohesive energy (negative of the potential energy per atom) associated with the corresponding lattice constant."}} "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-shear-stress-path-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-shear-stress-path-cubic-crystal" "property-title" "Cohesive energy and stability versus first Piola-Kirchhoff shear stress path of a cubic crystal" "property-description" "Cohesive energy and stability versus first Piola-Kirchhoff (nominal) shear stress path under stress control boundary conditions for a cubic crystal at zero absolute temperature.  The applied nominal shear stress is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the reference (unsheared) cubic crystal at zero temperature under stress-free boundary conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell for the reference stress-free crystal.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "shear-direction" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear stress direction given as a crystallographic direction consisting of three integers relative to the conventional crystal coordinate system."} "shear-plane-normal" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear stress plane normal given as a vector of Miller indices (three integers) relative to the conventional crystal coordinate system."} "nominal-shear-stress" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of nominal shear stress, tau, values, defined such that the first Piola-Kirchhoff stress tensor is P = tau * (s \\otimes n + n \\otimes s), where s is the unit vector associated with 'shear-stress-direction' and n is the unit vector associated with 'shear-plane-normal'."} "cohesive-potential-energy" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of cohesive energy (negative of the potential energy per atom) values for a crystal sheared by the corresponding shear parameter values in the vector 'nominal-shear-stress'."} "cauchy-born-stability" {"type" "bool" "has-unit" false "extent" [":"] "required" true "description" "A vector of boolean values indicating the Cauchy-Born stability, with respect to the conventional unit cell, of the stressed crystal.  Rigid rotation is not considered an instability in this definition."}} "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-cubic-crystal" "property-title" "Cohesive free energy of cubic crystal structure at a given temperature under stress-free boundary conditions" "property-description" "Cohesive free energy of a cubic crystal at a given temperature under stress-free boundary conditions." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal at the specified temperature under stress-free boundary conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "cohesive-free-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Cohesive free energy of the cubic crystal at the specified temperature under stress-free boundary conditions."}} "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "property-title" "Cohesive free energy of hexagonal crystal structure at a given temperature under stress-free boundary conditions" "property-description" "Cohesive free energy of a hexagonal crystal at a given temperature under stress-free boundary conditions." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vectors <a> and <b> at the specified temperature under stress-free boundary conditions.  The two associated directions must correspond to the first and second components of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c> at the specified temperature under stress-free boundary conditions.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "cohesive-free-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Cohesive free energy of the hexagonal crystal at the specified temperature under stress-free boundary conditions."}} "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-potential-energy-2d-hexagonal-crystal" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-potential-energy-2d-hexagonal-crystal" "property-title" "Cohesive energy of two-dimensional layer hexagonal crystal structure at zero temperature under stress-free boundary conditions" "property-description" "Cohesive energy (negative of the potential energy per atom) of a two-dimensional hexagonal crystalline layer at zero temperature under stress-free boundary conditions." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the 2-d hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Length of unit cell vectors <a> and <b> (which are equal for this crystal structure) at zero temperature under stress-free boundary conditions.  The two associated directions must correspond to the first and second components of the entries of 'basis-atom-coordinates'. The lattice does not repeat in a third direction, but the basis vector <c> used to define out-of-plane atomic coordinates is taken to be orthogonal to <a> and <b> and equal in length to them. The triad (<a>,<b>,<c>) forms a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a> and <b>, the third basis vector, <c>, is taken to be orthogonal to <a> and <b> and equal in length to them, such that the triad (<a>,<b>,<c>) forms a right-handed system. If the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  The first two components of each basis atom should be between zero and one, inclusive of zero. The third component can be any real number, since it is normalized relative to an unrelated in-plane length, and may be positive or negative in order to accomodate the standard Wyckoff positions for layer groups."} "layer-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the layer group associated with the symmetry of the crystal (e.g. p6/mmm for graphene)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 2b is the only entry for graphene).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors and the third basis vector <c>, defined to be perpendicular to the two lattice vectors and equal in length to <a>, such that the triad (<a>,<b>,<c>) forms a right-handed system.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "cohesive-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Cohesive energy (negative of the potential energy per atom) of the hexagonal 2-d crystal at zero temperature under stress-free boundary conditions."}} "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "property-title" "Cohesive energy of cubic crystal structure at zero temperature under stress-free boundary conditions" "property-description" "Cohesive energy (negative of the potential energy per atom) of a cubic crystal at zero temperature under stress-free boundary conditions." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal at zero temperature under stress-free boundary conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "cohesive-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Cohesive energy (negative of the potential energy per atom) of the cubic crystal at zero temperature under stress-free boundary conditions."}} "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "property-title" "Cohesive energy of hexagonal crystal structure at zero temperature under stress-free boundary conditions" "property-description" "Cohesive energy (negative of the potential energy per atom) of a hexagonal crystal at zero temperature under stress-free boundary conditions." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vectors <a> and <b> at zero temperature under stress-free boundary conditions.  The two associated directions must correspond to the first and second components of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c> at zero temperature under stress-free boundary conditions.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "cohesive-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Cohesive energy (negative of the potential energy per atom) of the hexagonal crystal at zero temperature under stress-free boundary conditions."}} "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-fixed" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-fixed" "property-title" "Static calculation of an isolated cluster of particles (unrelaxed)" "property-description" "Energy (and, optionally, forces) of an isolated cluster of particles at zero absolute temperature in a fixed configuration." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle."} "unrelaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the system."}} "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed" "property-title" "Static minimization of an isolated cluster of particles" "property-description" "Energy (and, optionally, forces) of an isolated cluster of particles at zero absolute temperature in an unrelaxed configuration and a corresponding relaxed configuration." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the unrelaxed configuration."} "unrelaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "relaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the relaxed configuration."} "relaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in a relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of a relaxed configuration."}} "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" "property-title" "Static calculation of a non-orthogonal periodic cell of particles (cell fixed, particles fixed)" "property-description" "Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles at zero absolute temperature in a fixed configuration." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "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" "has-unit" true "extent" [3] "required" true "description" "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" "has-unit" true "extent" [3] "required" true "description" "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-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle."} "unrelaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the system."}} "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed" "property-title" "Static minimization of non-orthogonal periodic cell with fixed cell vectors (cell fixed, particles fixed)" "property-description" "Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles at zero absolute temperature in an unrelaxed configuration and a corresponding relaxed configuration.  The particle positions are allowed to change in the course of relaxation, but the periodic cell vectors are held fixed." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 1 in the unrelaxed configuration.  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" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 2 in the unrelaxed configuration.  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" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 3 in the unrelaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "unrelaxed-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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 in the unrelaxed configuration."} "unrelaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the unrelaxed configuration."} "unrelaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the unrelaxed configuration."} "relaxed-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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 in the relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the relaxed configuration."} "relaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in a relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the relaxed configuration."}} "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed" "property-title" "Static calculation of a non-orthogonal periodic cell of particles (cell relaxed, particles fixed)" "property-description" "Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles at zero absolute temperature in an unrelaxed configuration and a corresponding relaxed configuration.  The periodic cell vectors are allowed to change in the course of relaxation, but the fractional particle positions are held fixed." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 1 in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization.  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" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 2 in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization.  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" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 3 in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "unrelaxed-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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 in the unrelaxed configuration."} "unrelaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the unrelaxed configuration. Note that these positions are given in absolute units, but it is the fractional positions of the coordinates that are held fixed when the energy of the periodic cell is minimized with respect to the cell vectors. This means that at the end of the minimization in general the positions are no longer equal to the values stored in this array. Instead the fractional coordinates in the unrelaxed configuration would have to be computed and then multiplied by the relaxed cell vectors to obain the final positions."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the unrelaxed configuration."} "unrelaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the unrelaxed configuration."} "relaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 1 in the relaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "relaxed-periodic-cell-vector-2" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 2 in the relaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "relaxed-periodic-cell-vector-3" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 3 in the relaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "relaxed-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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 in the relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the relaxed configuration. These forces will not be zero in general since the     particle positions are held fixed during minimization."} "relaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the relaxed configuration."}} "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-relaxed" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-relaxed" "property-title" "Static calculation of a non-orthogonal periodic cell of particles (cell relaxed, particles relaxed)" "property-description" "Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles in an unrelaxed configuration and a corresponding relaxed configuration.  Both the periodic cell vectors and the particle positions are allowed to change in the course of relaxation." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 1 in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization.  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" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 2 in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization.  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" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 3 in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "unrelaxed-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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 in the unrelaxed configuration."} "unrelaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in an unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in an unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "unrelaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "relaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 1 in the relaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "relaxed-periodic-cell-vector-2" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 2 in the relaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "relaxed-periodic-cell-vector-3" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 3 in the relaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "relaxed-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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 in the relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the relaxed configuration."} "relaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the relaxed configuration."}} "tag:staff@noreply.openkim.org,2015-10-12:property/configuration-periodic-2d-cell-fixed-particles-fixed" {"property-id" "tag:staff@noreply.openkim.org,2015-10-12:property/configuration-periodic-2d-cell-fixed-particles-fixed" "property-title" "Static calculation of a two-dimensional periodic cell of particles (cell fixed, particles fixed)" "property-description" "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." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [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" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [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-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [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-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the system."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [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)."} "unrelaxed-2d-cauchy-stress" {"type" "float" "has-unit" true "extent" [3] "required" false "description" "The [xx,yy,xy] (i.e. [11,22,12]) components of the 2D Cauchy stress conjugate to the shape of the periodic cell."}} "tag:staff@noreply.openkim.org,2021-02-24:property/dislocation-core-energy-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2021-02-24:property/dislocation-core-energy-cubic-crystal-npt" "property-title" "Dislocation core energy of a cubic crystal at zero temperature and a given stress state" "property-description" "The dislocation core energy is a mathematical construct designed to remove the singularity in the stress and strain fields of elasticity theory. The total strain energy is computed relative to the cohesive energy of the ideal crystal, and the core energy is the portion of this energy that is not accounted for by an elastic model. In this property, the dislocation core energy for cubic crystals at zero temperature and a given stress state is reported using three different elastic models: nonsingular, isotropic, and anisotropic. Each of these core energies is computed for a range of dislocation core cutoff radii and is given in units of energy per unit dislocation line length." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal."} "slip-plane-miller-indices" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The vector of Miller indices defining the slip plane of the dislocation, e.g. [1, 1, 1]."} "dislocation-line-direction" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The crystallographic direction of the dislocation line direction given as a vector of three integers, e.g. [1, 1, 2]."} "burgers-vector-direction" {"type" "float" "has-unit" false "extent" [3] "required" true "description" "The Burgers vector of the dislocation given as a vector of three real numbers relative to the lattice parameter, e.g. [0.5, 0.5, 0] corresponds to a Burgers vectors of [a/2, a/2, 0]."} "dislocation-core-radius" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "The physical region where atoms present a radically distinct local order with respect to the bulk. This parameter is given in terms of the magnitude of the Burgers vector, e.g. a value of 0.5 defines a core region of radius b/2 where b is the magnitude of the Burgers vector."} "core-energy-nonsingular" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "The core energy calculated using the (isotropic) nonsingular theory of elasticity. This is computed by spreading the Burgers vector isotropically around the dislocation line in the region defined by the core radius. For reference, see W. Cai, A. Arsenlis, C. R. Weinberger, and V. V. Bulatov, A non-singular continuum theory of dislocations, JMPS 54, 561 (2006)."} "core-energy-isotropic" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "The core energy calculated using the classical theory of isotropic elasticity using a finite dislocation core cutoff radius."} "core-energy-anisotropic" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "The core energy calculated using the classical theory of anisotropic elasticity using a finite dislocation core cutoff radius."} "relaxed-core-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] coordinates of each particle after relaxation."}} "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-cubic-crystal-npt" "property-title" "Isothermal first strain gradient elastic constants for a cubic crystal at its equilibrium lattice spacing" "property-description" "The three independent isothermal classical elastic constants c11, c12 and c44, and eleven independent isothermal strain gradient elastic constants d-1-1, d-1-2, d-1-3, d-2-2, d-2-3, d-2-4, d-2-5, d-3-3, d-3-5, d-16-16 and d-16-17, for a cubic crystal at 0 K and zero stress. (The classical and strain gradient elastic constants are the 2nd derivatives of the strain energy density with respect to the Lagrangian strain and the Lagrangian strain gradient respectively.)" "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "c11" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 11 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1111 component of the 4th order elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "c12" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 12 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1122 component of the 4th order elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "c44" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 44 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 2323 component of the 4th order elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-1-1" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 1-1 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 111111 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-1-2" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 1-2 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 111221 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-1-3" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 1-3 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 111122 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-2-2" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-2 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 221221 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-2-3" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-3 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 221122 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-2-4" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-4 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 221331 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-2-5" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-5 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 221133 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-3-3" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 3-3 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 122122 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-3-5" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 3-4 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 122133 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-16-16" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-16 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 123123 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-16-17" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 123132 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."}} "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-monoatomic-hexagonal-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-monoatomic-hexagonal-crystal-npt" "property-title" "Isothermal first strain gradient elastic constants for a hexagonal crystal at its equilibrium lattice spacing" "property-description" "The five independent isothermal classical elastic constants c11, c12, c13, c33, and c55, and twenty two independent isothermal strain gradient elastic constants d-1-1, d-6-6, d-6-7, d-6-8, d-6-9, d-6-10, d-7-7, d-8-9, d-8-10, d-9-9, d-9-10, d-10-10, d-11-11, d-11-12, d-11-13, d-12-12, d-12-13, d-13-13, d-16-16, d-16-17, d-17-17, and d-17-18, for a hexagonal simple lattice at 0 K and zero stress. The orientation of the lattice is such that the e_3 axis is perpendicular to the basal plane, and the e_2 axis passes through a vertex of the hexagon. (The classical and strain gradient elastic constants are the 2nd derivatives of the strain energy density with respect to the Lagrangian strain and the Lagrangian strain gradient respectively.)" "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the hexagonal crystal."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "c11" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 11 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1111 component of the 4th order elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that the e_3 axis is perpendicular to the basal plane, and the e_2 axis passes through a vertex of the hexagon."} "c12" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 12 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1122 component of the 4th order elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that the e_3 axis is perpendicular to the basal plane, and the e_2 axis passes through a vertex of the hexagon."} "c13" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 13 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1133 component of the 4th order elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that the e_3 axis is perpendicular to the basal plane, and the e_2 axis passes through a vertex of the hexagon."} "c33" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 33 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 3333 component of the 4th order elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that the e_3 axis is perpendicular to the basal plane, and the e_2 axis passes through a vertex of the hexagon."} "c55" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 55 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1313 component of the 4th order elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that the e_3 axis is perpendicular to the basal plane, and the e_2 axis passes through a vertex of the hexagon."} "d-1-1" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 1-1 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 111111 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-6-6" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 1-2 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 222222 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-6-7" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 1-3 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 222112 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-6-8" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-2 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 222121 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-6-9" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-3 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 222332 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-6-10" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-4 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 222233 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-7-7" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-5 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 112112 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-8-9" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 3-3 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 121332 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-8-10" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 3-4 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 121233 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-9-9" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-16 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 332332 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-9-10" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 332233 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-10-10" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 233233 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-11-11" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 333333 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-11-12" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 333113 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-11-13" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 333131 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-12-12" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 113113 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-12-13" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 113131 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-13-13" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 131131 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-16-16" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 123123 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-16-17" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 123132 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-17-17" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 132132 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-17-18" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 132231 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."}} "tag:staff@noreply.openkim.org,2014-05-21:property/elastic-constants-isothermal-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/elastic-constants-isothermal-cubic-crystal-npt" "property-title" "Isothermal elastic constants for a cubic crystal at constant temperature and stress" "property-description" "The three independent isothermal elastic constants c11, c12 and c44 for a cubic crystal at a constant given temperature and stress. (The elastic constants are the 2nd derivatives of the strain energy density with respect to strain.)" "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "c11" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 11 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1111 component of the 4th order elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "c12" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 12 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1122 component of the 4th order elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "c44" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 44 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 2323 component of the 4th order elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "excess" {"type" "float" "has-unit" true "extent" [] "required" false "description" "Total square numerical asymmetry of the calculated elastic constants, in Voigt notation, \\sqrt{ \\sum_{i>j} (\\C_{ij} - \\C_{ji})^2 }"}} "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt" "property-title" "Enthalpy of Mixing versus Concentration for Substitutional Random Binary A-B Cubic Crystal Alloys under NPT Conditions" "property-description" "Enthalpy of mixing per atom versus concentration for a random solid solution binary alloy of species A and B at constant pressure and temperature. The enthalpy of mixing per atom is defined as the enthalpy of the binary alloy less the enthalpies of each species in the same crystal structure normalized by the number of atoms. This property is defined for the case where at zero concentration the crystal consists entirely of A atoms, and at concentration one, the crystal is entirely of species B. At each concentration the potential energy of the binary alloy is minimized." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type for both the crystal made of A atoms, the crystal made of B atoms, and the random alloy."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "A-species" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The element symbol of the A-type atom."} "A-a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The lattice constant of the A-type crystal."} "A-wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the A-type crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "B-species" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The element symbol of the B-type atom."} "B-a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The lattice constant of the B-type crystal."} "B-wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the B-type crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [":"] "required" false "description" "A vector of the conventional unit cell lattice constants of the cubic crystal at each concentration (the order of elements in this array must correspond to the order of the entries listed in 'concentration'). At the concentration corresponding to all A-type atoms, the value in this array should be identical to the value of the 'A-a' key; similarly, at the concentration corresponding to all B-type atoms, the value in this array should be identical to the value of the 'B-a' key."} "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 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>)."} "concentration" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "The fraction of lattice sites occupied by B atoms with the rest occupied by A atoms. For example, a concentration of 0 means all lattice sites are occupied by A atoms, and a concentration of 1 means all lattice sites are occupied by B atoms. The concentration must be in the range [0,1]."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "enthalpy-of-mixing" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Enthalpy of mixing per atom associated with the\n    corresponding concentration (the order of elements in this array must correspond to the order of the entries listed in 'concentration'). Enthalpy of mixing per atom is defined as H_mix = H_A+B - (N_A*H_A - N_B*H_B)/(N_A + N_B), where H_A+B is the average enthalpy of mixing per atom of the random alloy at a given concentration, H_A is the enthalpy of mixing per atom of the crystal when entirely made of A atoms, H_B is the enthalpy of mixing per atom of the crystal when entirely made of B atoms, N_A is the number of A atoms, N_B is the number of B atoms. The total number of atoms is N_A + N_B."} "crystal-is-stable" {"type" "bool" "has-unit" false "extent" [":"] "required" true "description" "If true, the crystal at the corresponding concentration is locally stable with respect to both macroscopic modes (Cauchy-Born stability) and microscopic modes (phonon stability). Local stability implies the existence of a barrier to reach other stable states.  The order of elements in this array must correspond to the order of the entries listed in 'concentration'."}} "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-nvt" {"property-id" "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-nvt" "property-title" "Enthalpy of Mixing versus Concentration for Substitutional Random Binary A-B Cubic Crystal Alloys under NVT Conditions" "property-description" "Enthalpy of mixing per atom versus concentration for a random solid solution binary alloy of species A and B at constant volume and temperature. The enthalpy of mixing per atom is defined as the enthalpy of the binary alloy less the enthalpies of each species in the same crystal structure normalized by the number of atoms. This property is defined for the case where at zero concentration the crystal consists entirely of A atoms, and at concentration one, the crystal is entirely of species B. At each concentration the potential energy of the binary alloy is minimized." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type for both the crystal made of A atoms, the crystal made of B atoms, and the random alloy."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "A-species" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The element symbol of the A-type atom."} "A-a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The lattice constant of the A-type crystal."} "A-wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the A-type crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "B-species" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The element symbol of the B-type atom."} "B-a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The lattice constant of the B-type crystal."} "B-wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the B-type crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of conventional unit cell lattice constants of the cubic crystal that are used at each concentration (the order of elements in this array must correspond to the order of the entries listed in 'concentration'). At the concentration corresponding to all A-type atoms, the value in this array should be identical to the value of the 'A-a' key; similarly, at the concentration corresponding to all B-type atoms, the value in this array should be identical to the value of the 'B-a' key."} "cauchy-stress" {"type" "float" "has-unit" true "extent" [":" 6] "required" false "description" "A two-dimensional array containing 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 crystal at each concentration.  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 six-dimensional vectors collected this key should be ordered so as to be consistent with the entries listed in 'concentration'."} "concentration" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "The fraction of lattice sites occupied by B atoms with the rest occupied by A atoms. For example, a concentration of 0 means all lattice sites are occupied by A atoms, and a concentration of 1 means all lattice sites are occupied by B atoms. The concentration must be in the range [0,1]."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "enthalpy-of-mixing" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Enthalpy of mixing per atom associated with the corresponding concentration (the order of elements in this array must correspond to the order of the entries listed in 'concentration'). Enthalpy of mixing per atom is defined as H_mix = H_A+B - (N_A*H_A - N_B*H_B)/(N_A + N_B), where H_A+B is the average enthalpy of mixing per atom of the random alloy at a given concentration, H_A is the enthalpy of mixing per atom of the crystal when entirely made of A atoms, H_B is the enthalpy of mixing per atom of the crystal when entirely made of B atoms, N_A is the number of A atoms, N_B is the number of B atoms. The total number of atoms is N_A + N_B."} "crystal-is-stable" {"type" "bool" "has-unit" false "extent" [":"] "required" true "description" "If true, the crystal at the corresponding concentration is locally stable with respect to both macroscopic modes (Cauchy-Born stability) and microscopic modes (phonon stability). Local stability implies the existence of a barrier to reach other stable states.  The order of elements in this array must correspond to the order of the entries listed in 'concentration'."}} "tag:staff@noreply.openkim.org,2015-05-26:property/extrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/extrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "property-title" "Relaxed extrinsic stacking fault energy for a monoatomic fcc crystal at a zero temperature and a given pressure" "property-description" "The extrinsic stacking fault (ESF) energy for a monoatomic fcc crystal at zero temperature and a specified pressure. The ESF corresponds to an ABC|BA|BC stacking, which can also be understood as a two-layer twin nucleus. Relaxation of the atomic coordinates is performed in the direction perpendicular to the fault plane." "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Zero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol of the fcc crystal material. This should contain only a single entry."} "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 crystal.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the ideal crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "extrinsic-stacking-fault-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The relaxed extrinsic stacking fault energy in units of energy per area."}} "tag:staff@noreply.openkim.org,2015-05-26:property/gamma-surface-relaxed-fcc-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/gamma-surface-relaxed-fcc-crystal-npt" "property-title" "The relaxed gamma surface created by rigid slip of a (111) plane on a grid of points defined by [112] and [-110] directions in a monoatomic fcc crystal at zero temperature and a given pressure" "property-description" "The relaxed energy-per-area versus all possible slips lying in the (111) lattice plane defines the Gamma surface. Due to periodicity of the crystal lattice, it suffices to sample a grid of points that span  a*sqrt(6)/2 and a*sqrt(2)/2  along the [112] and [-110] directions, respectively. This is achieved through a sequence of rigid displacements applied to one part of an fcc crystal relative to another on the (111) plane on a grid defined by the [112] and [-110] directions at zero temperature and a specified pressure. Following each slip displacement, a relaxation of the atomic coordinates is performed in the direction perpendicular to the slip plane to arrive at the energy-per-area." "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Zero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol of the fcc crystal material. This should contain only a single entry."} "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 crystal.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the ideal crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "fault-plane-shift-fraction-112" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "A list of relative displacements of the two crystal parts used to compute the gamma surface in the [112] direction. Each element corresponds to the relative displacement of the two crystal parts as a fraction of the the total displacement, a*sqrt(6)/2 in the [112] direction."} "fault-plane-shift-fraction-110" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "A list of relative displacements of the two crystal parts used to compute the gamma surface in the [-110] direction. Each element corresponds to the relative displacement of the two crystal parts as a fraction of the the total displacement, a*sqrt(2)/2 in the [-110] direction."} "gamma-surface" {"type" "float" "has-unit" true "extent" [":" ":"] "required" true "description" "The relaxed excess energy-per-area of the fault plane for a given relative displacement of the two crystal parts.  All of the elements in a given sub-array contained within this array correspond to a single fractional displacement in the [-110] direction, but different fractional displacements in the [112] direction.  That is, if each sub-array contained in this array is taken to be a column in a matrix, the rows of this matrix would correspond to the elements in 'fault-plane-shift-fraction-112' and its columns would correspond to the elements of 'fault-plane-shift-fraction-110'."}} "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-ideal-cubic-crystal" {"property-id" "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-ideal-cubic-crystal" "property-title" "Ideal symmetric tilt grain boundary energy for a cubic crystal" "property-description" "The unrelaxed energy of a grain boundary for a cubic bi-crystal characterized by a symmetric tilt axis and angle for zero applied loads." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "tilt-axis" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The crystallographic direction of the tilt axis.  Valid options are directions belonging to the following families: <001>, <110>, <111>, <112>."} "tilt-angle" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Total misorientation angle between the two grains.  Must be strictly greater than zero and strictly less than 180 degrees."} "interface-offset" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Details of the location of the grain boundary interface plane within the unit cells of the grains for crystals containing more than one basis atom.  Since there is no standard notation for this, it is specified as a free text field."} "minimum-atom-separation" {"type" "float" "has-unit" true "extent" [] "required" false "description" "The minimal atomic separation in the bi-crystal. This parameter is necessary for characterizing the grain boundary, since when computing a grain boundary energy it is conventional to prevent situations where a pair of atoms are too close together by removing one of them.  (Note that in such cases all removed atoms must be taken from the same grain.)  In situations where the minimum atom separation is unknown (e.g., experimental data), use the perfect crystal nearest neighbor distance."} "ideal-grain-boundary-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Unrelaxed grain boundary excess energy density (energy per unit area), i.e. the difference between the energy of the bi-crystal containing the symmetric tilt grain boundary structure and the perfect crystal per unit area of the interface."} "sigma" {"type" "int" "has-unit" false "extent" [] "required" false "description" "Sigma is the ratio of volume of the coincident-site lattice unit cell to the lattice unit cell volume."}} "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal" {"property-id" "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal" "property-title" "Relaxed symmetric tilt grain boundary energy for a cubic crystal" "property-description" "The relaxed energy of a grain boundary for a cubic bi-crystal characterized by a symmetric tilt axis and angle for zero applied loads." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "tilt-axis" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The crystallographic direction of the tilt axis.  Valid options are directions belonging to the following families: <001>, <110>, <111>, <112>."} "tilt-angle" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Total misorientation angle between the two grains.  Must be strictly greater than zero and strictly less than 180 degrees."} "interface-offset" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Details of the location of the grain boundary interface plane within the unit cells of the grains for crystals containing more than one basis atom.  Since there is no standard notation for this, it is specified as a free text field."} "minimum-atom-separation" {"type" "float" "has-unit" true "extent" [] "required" false "description" "The minimal atomic separation in the initial unrelaxed bi-crystal. This parameter is necessary for characterizing the grain boundary, since when computing a grain boundary energy it is conventional to prevent situations where a pair of of atoms are too close together by removing one of them. (Note that in such cases all removed atoms must be taken from the same grain.) In situations where the minimum atom separation is unknown (e.g., experimental data), use the perfect crystal nearest neighbor distance."} "relaxed-grain-boundary-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Relaxed grain boundary excess energy density (energy per unit area), i.e. the difference between the ground state energy of the bi-crystal containing the symmetric tilt grain boundary structure and the energy of an ideal crystal with the same number of atoms per unit area of the interface."} "relaxed-interface-positions" {"type" "file" "has-unit" false "extent" [] "required" false "description" "A file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle after relaxation, and super-cell periodicity data for the computed grain boundary."} "sigma" {"type" "int" "has-unit" false "extent" [] "required" false "description" "Sigma is the ratio of volume of the coincident-site lattice unit cell to the lattice unit cell volume."}} "tag:brunnels@noreply.openkim.org,2016-02-18:property/grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal" {"property-id" "tag:brunnels@noreply.openkim.org,2016-02-18:property/grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal" "property-title" "Relaxed symmetric tilt grain boundary energy versus tilt angle relation for a cubic crystal" "property-description" "The relaxed energy versus tilt angle relation of a grain boundary for a cubic bi-crystal characterized by a symmetric tilt axis and angle for zero applied loads." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "tilt-axis" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The crystallographic direction of the tilt axis.  Valid options are directions belonging to the following families: <001>, <110>, <111>, <112>."} "tilt-angle" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Vector of total misorientation angles between the two grains.  Each element must be between zero and 180 degrees. The order of the entries must correspond to the order of the entries in other vector key quantities as stated."} "interface-offset" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Vector of the details of the location of the grain boundary interface plane within the unit cells of the grains for crystals containing more than one basis atom.  Since there is no standard notation for this, it is specified as a free text field. The order of the entries must correspond to the order of the entries in 'tilt-angle'."} "minimum-atom-separation" {"type" "float" "has-unit" true "extent" [":"] "required" false "description" "Vector of the minimal atomic separation in the initial unrelaxed bi-crystals. This parameter is necessary for characterizing the grain boundary, since when computing a grain boundary energy it is conventional to prevent situations where a pair of of atoms are too close together by removing one of them. (Note that in such cases all removed atoms must be taken from the same grain.) In situations where the minimum atom separation is unknown (e.g., experimental data), use the perfect crystal nearest neighbor distance. The order of the entries must correspond to the order of the entries in 'tilt-angle'."} "relaxed-grain-boundary-energy" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Vector of relaxed grain boundary excess energy densities (energy per unit area), i.e. the difference between the ground state energy of the bi-crystal containing the symmetric tilt grain boundary structure and the energy of an ideal crystal with the same number of atoms per unit area of the interface. The order of the entries must correspond to the order of the entries in 'tilt-angle'."} "relaxed-interface-positions" {"type" "file" "has-unit" false "extent" [":"] "required" false "description" "A file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle after relaxation, and super-cell periodicity data for the computed grain boundary.  The order of listed files must correspond to the order of entries in 'tilt-angle'."} "sigma" {"type" "int" "has-unit" false "extent" [":"] "required" false "description" "Sigma is the ratio of volume of the coincident-site lattice unit cell to the lattice unit cell volume.  The order of the entries must correspond to the order of the entries in 'tilt-angle'."}} "tag:staff@noreply.openkim.org,2015-05-26:property/intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "property-title" "Relaxed intrinsic stacking fault energy for a monoatomic fcc crystal at zero temperature and a given pressure" "property-description" "The intrinsic stacking fault (ISF) energy for a monoatomic fcc crystal at zero temperature and a specified pressure. The ISF corresponds to a fault of the form ABC|BCA. Relaxation of the atomic coordinates is performed in the direction perpendicular to the fault plane." "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Zero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol of the fcc crystal material. This should contain only a single entry."} "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 crystal.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the ideal crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "intrinsic-stacking-fault-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The relaxed intrinsic stacking fault energy in units of energy per area."}} "tag:staff@noreply.openkim.org,2015-07-30:property/linear-thermal-expansion-coefficient-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-07-30:property/linear-thermal-expansion-coefficient-cubic-crystal-npt" "property-title" "Linear thermal expansion coefficient of a cubic crystal structure at given temperature and pressure" "property-description" "Linear thermal expansion coefficient of a cubic crystal structure at given temperature and pressure, calculated from (change-in-length)/(original-length)/(change-in-temperature)." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "linear-thermal-expansion-coefficient" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Linear thermal expansion coefficient."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."}} "tag:staff@noreply.openkim.org,2014-08-21:property/melting-temperature-constant-pressure-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-08-21:property/melting-temperature-constant-pressure-cubic-crystal" "property-title" "Melting temperature of a cubic crystal structure at a given hydrostatic stress" "property-description" "Melting temperature of a cubic crystal structure at a given hydrostatic stress.  This is the temperature at which the crystal and liquid are in thermal equilibrium." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type at initialization."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal at the melting temperature under the given hydrostatic conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the initial basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of Wyckoff sites (e.g. 4a, 2b) needed to generate the starting cubic crystal lattice.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-coordinates' and 'wyckoff-species'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the Wyckoff sites needed to generate the starting cubic crystal lattice, given as fractions of the crystal lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-multiplicity-and-letter' and 'wyckoff-species'."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the Wyckoff sites used to describe the starting cubic crystal structure.  The order of the entries must correspond to the order of the entries in 'wyckoff-coordinates' and 'wyckoff-multiplicity-and-letter'."} "melting-temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Melting temperature of the cubic equilibrium crystal structure at the specified hydrostatic stress state."} "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 system.  Does not descriminate between stress in the liquid and stress in the solid. The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."}} "tag:staff@noreply.openkim.org,2014-04-15:property/monovacancy-formation-energy-monoatomic-cubic-diamond" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/monovacancy-formation-energy-monoatomic-cubic-diamond" "property-title" "Formation energy of a monovacancy in a monoatomic cubic diamond crystal at zero absolute temperature" "property-description" "Unrelaxed and relaxed formation potential energies of a monovacancy in a monoatomic cubic diamond crystal with stress-free boundary conditions at zero absolute temperature." "species" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The element symbol of the atoms."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium (conventional) lattice constant of the perfect cubic diamond crystal (i.e. without the monovacancy introduced) at zero absolute temperature under zero stress conditions."} "unrelaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the initial unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the initial unrelaxed configuration."} "unrelaxed-formation-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Formation potential energy of the monovacancy in the unrelaxed configuration."} "relaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the relaxed configuration."} "relaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-formation-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Formation potential energy of the monovacancy in the relaxed configuration."}} "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-formation-free-energy-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-formation-free-energy-crystal-npt" "property-title" "Formation free energy of a neutral monovacancy in a general crystal at finite temperature and stress" "property-description" "Gibbs free energy of formation of a neutral monovacancy in a (possibly multispecies) infinite host crystal lattice at a specific temperature and stress state relative to a given infinite monoatomic reference lattice ('reservoir') at a possibly different temperature and stress state." "formation-free-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The Gibbs free energy of formation associated with extracting the 'host-removed-atom' from the host crystal at the specified temperature and stress and adding it to a reservoir crystal at a possibly different temperature and stress."} "reservoir-cohesive-free-energy" {"type" "float" "has-unit" true "extent" [] "required" false "description" "The cohesive free energy (negative of the potential energy per atom) of the reservoir crystal under the specified temperature and stress conditions."} "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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the host crystal type (e.g. fcc, bcc, diamond)."} "host-a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-b" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-alpha" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average angle between the host crystal unit cell vectors <b> and <c>. Must be strictly greater than zero and strictly less than 90 degrees."} "host-beta" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average angle between the host crystal unit cell vectors <a> and <c>. Must be strictly greater than zero and strictly less than 90 degrees."} "host-gamma" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average angle between the host crystal unit cell vectors <a> and <b>. Must be strictly greater than zero and strictly less than 90 degrees."} "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-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-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-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'."} "host-temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the host crystal."} "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]."} "reservoir-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the reservoir crystal type (e.g. fcc, bcc, diamond)."} "reservoir-a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-b" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-alpha" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average angle between the reservoir crystal unit cell vectors <b> and <c>.  Must be strictly greater than zero and strictly less than 90 degrees."} "reservoir-beta" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average angle between the reservoir crystal unit cell vectors <a> and <c>.  Must be strictly greater than zero and strictly less than 90 degrees."} "reservoir-gamma" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-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-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-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.  By convention, we take the reservoir to be monoatomic and to be of the same species as the atom removed to introduce the monovacancy."} "reservoir-temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the reservoir crystal."} "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]."}} "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "property-title" "Migration energy of neutral monovacancy at zero temperature and given stress state" "property-description" "The energy barrier that must be overcome to transition (at zero temperature and a given stress state) from the initial configuration, a relaxed infinite host crystal lattice with a neutral monovacancy (associated with a missing atom of type 'host-missing-atom-start'), to the final relaxed configuration, where the monovacancy has moved to one of the nearest neighbor lattice sites (which is originally occupied by an atom of type 'host-missing-atom-end')." "vacancy-migration-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The energy barrier that must be overcome to transition (at zero temperature and a given stress state) from the initial configuration, a relaxed infinite host crystal lattice with a neutral monovacancy (associated with a missing atom of type 'host-missing-atom-start'), to the final relaxed configuration, where the monovacancy has moved to one of the nearest neighbor lattice sites (which is originally occupied by an atom of type 'host-missing-atom-end')."} "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-missing-atom-start" {"type" "int" "has-unit" false "extent" [] "required" true "description" "The index of the Wyckoff site corresponding to the initially missing atom.  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-missing-atom-end" {"type" "int" "has-unit" false "extent" [] "required" true "description" "The index of the Wyckoff site corresponding to the missing atom after vacany migration.  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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the host crystal type (e.g. fcc, bcc, diamond)."} "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-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-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-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-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-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-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-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-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-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'."}} "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "property-title" "Volume change from relaxation of neighboring atoms around a neutral vacant atom site in a crystal at zero temperature and a given stress state" "property-description" "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." "relaxation-volume" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 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-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-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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the host crystal type (e.g. fcc, bcc, diamond)."} "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-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-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-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-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-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-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-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-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-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'."}} "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "property-title" "Relaxed formation potential energy of a neutral monovacancy in a crystal at zero temperature and a given stress state" "property-description" "Relaxed 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." "relaxed-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, statically relaxing the host crystal, and adding this atom to the reservoir crystal at zero temperature."} "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."} "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-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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the host crystal type (e.g. fcc, bcc, diamond)."} "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-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-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-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-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-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-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-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-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-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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the reservoir crystal type (e.g. fcc, bcc, diamond)."} "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-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-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-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-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-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-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-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-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."} "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]."}} "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "property-title" "Unrelaxed formation potential energy of a neutral monovacancy in a crystal at zero temperature and a given stress state" "property-description" "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." "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."} "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."} "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-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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the host crystal type (e.g. fcc, bcc, diamond)."} "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-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-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-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-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-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-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-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-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-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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the reservoir crystal type (e.g. fcc, bcc, diamond)."} "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-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-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-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-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-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-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-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-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."} "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]."}} "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-dos-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-dos-cubic-crystal-npt" "property-title" "Phonon dispersion density of states for a cubic crystal" "property-description" "Density of states of the phonon dispersion energies of a cubic crystal at given temperature and pressure." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "energy" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Energy of the wave, the dependent variable.  Must be same length as density-of-states."} "density-of-states" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "Density of states at a particular energy, the number of phonon modes at a particular wavelength. Same length as 'energy'."}} "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-relation-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-relation-cubic-crystal-npt" "property-title" "Single wave direction phonon dispersion relation for a cubic crystal" "property-description" "Phonon dispersion relation for a cubic crystal at a given temperature and pressure.  The dispersion relation is provided for a single wave direction.  It consists of multiple branches (three for a monoatomic crystal, more for crystals with more than one basis atom per unit cell)." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "wave-vector-direction" {"type" "float" "has-unit" true "extent" [3 ":"] "required" true "description" "Components of the incident wave wavevector with respect to the reciprocal lattice basis vectors."} "branch-label" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Label naming each branch, e.g. indicating whether it is longitudinal acoustic (LA), transverse acoustic (TA), longitudinal optical (LO), transverse optical (TO)."} "wave-number" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "The wave numbers of each of the k-points."} "response-frequency" {"type" "float" "has-unit" true "extent" [":" ":"] "required" true "description" "For each branch (first index of the array), the response frequencies (second index of array) corresponding to the wave numbers in the wave-number array."}} "tag:staff@noreply.openkim.org,2015-05-26:property/shear-stress-path-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/shear-stress-path-cubic-crystal" "property-title" "Shear strain and stability versus first Piola-Kirchhoff shear stress path of a cubic crystal" "property-description" "Shear strain and stability versus first Piola-Kirchhoff (nominal) shear stress path under stress control boundary conditions for a cubic crystal at zero absolute temperature.  The applied nominal shear stress is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the reference (unsheared) cubic crystal at zero temperature under stress-free boundary conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell for the reference stress-free crystal.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "shear-direction" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear stress direction given as a crystallographic direction consisting of three integers relative to the conventional crystal coordinate system."} "shear-plane-normal" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear stress plane normal given as a vector of Miller indices (three integers) relative to the conventional crystal coordinate system."} "nominal-shear-stress" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of nominal shear stress, tau, values, defined such that the first Piola-Kirchhoff stress tensor is P = tau * (s \\otimes n + n \\otimes s), where s is the unit vector associated with 'shear-stress-direction' and n is the unit vector associated with 'shear-plane-normal'."} "nominal-shear-strain" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "A vector of nominal shear strain, gamma, values work conjugate to the nominal shear stress, and defined as gamma = tr(P^T(F-I))/tau, where P^T is the transpose of the first Piola-Kirchhoff stress, tr() is the trace, and I is the 3D identity tensor."} "cauchy-born-stability" {"type" "bool" "has-unit" false "extent" [":"] "required" true "description" "A vector of boolean values indicating the Cauchy-Born stability, with respect to the conventional unit cell, of the stressed crystal.  Rigid rotation is not considered an instability in this definition."}} "tag:staff@noreply.openkim.org,2015-05-26:property/stacking-fault-relaxed-energy-curve-fcc-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/stacking-fault-relaxed-energy-curve-fcc-crystal-npt" "property-title" "Relaxed stacking energy per unit area curve for layer-by-layer rigid slip on {111}<112> in a monoatomic fcc crystal at zero temperature and a specified pressure" "property-description" "The energy-per-area versus slip curve associated with a deformation twinning process in which a sequence of faults is generated by sequentially rigidly displacing one part of a monoatomic fcc crystal relative to another on a {111} plane along a <112> direction at zero temperature and a specified pressure. The following sequence of structures is traversed by the curve: ideal crystal -> intrinsic stacking fault -> two-layer twin nucleus. Each energy is computed after performing relaxation of the atomic coordinates in the direction perpendicular to the fault plane." "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Zero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol of the fcc crystal material. This should contain only a single entry."} "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 crystal.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the ideal crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "fault-plane-shift-fraction" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "A list of relative displacements of the two crystal parts used to compute the stacking energy curve. Each element corresponds to the relative displacement of the two crystal parts as a fraction of the 1/6<112> partial dislocation Burgers vector. The range 0.0 to 1.0 corresponds to the path from the ideal crystal to the intrinstic stacking, and 1.0 to 2.0 corresponds to slipping one layer above from the intrinsic stacking fault to a two-layer twin nucleus."} "fault-plane-energy" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "The relaxed excess energy-per-area of the fault plane for a given relative displacement of the two crystal parts. The order of the energies must match the ordering in 'fault-plane-shift-fraction'."}} "tag:staff@noreply.openkim.org,2015-05-26:property/structure-2d-hexagonal-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/structure-2d-hexagonal-crystal-npt" "property-title" "Equilibrium two-dimensional layer hexagonal crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameter and basis atoms of a two-dimensional hexagonal crystalline layer at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the 2-d hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Thermal average length of unit cell vectors <a> and <b> (which are equal for this crystal structure). The two associated directions correspond to the first and second components of the entries of 'basis-atom-coordinates'. The lattice does not repeat in a third direction, but the basis vector <c> used to define out-of-plane atomic coordinates is taken to be orthogonal to <a> and <b> and equal in length to them. The triad (<a>,<b>,<c>) forms a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a> and <b>, the third basis vector, <c>, is taken to be orthogonal to <a> and <b> and equal in length to them, such that the triad (<a>,<b>,<c>) forms a right-handed system. If the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  The first two components of each basis atom must be between zero and one, inclusive of zero. The third component can be any real number, since it is normalized relative to an unrelated in-plane length, and may be positive or negative in order to accomodate the standard Wyckoff positions for layer groups."} "layer-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the layer group associated with the symmetry of the crystal (e.g. p6/mmm for graphene)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 2b is the only entry for graphene).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors and the third basis vector <c>, defined to be perpendicular to the two lattice vectors and equal in length to <a>, such that the triad (<a>,<b>,<c>) forms a right-handed system.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the 2-d crystal."} "cauchy-in-plane-stress" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [xx,yy,xy] (i.e. [11,22,12]) components of the Cauchy in-plane stress (force-per-unit-length) acting on the periodic cell.  The orthonormal basis (<e_1>, <e_2>) used to express the stress should be such that e_1 is in the direction of <a>, and e_2 is in the direction of the vector product of <c> and <a> (<c> x <a>).  The form must be [d d 0] to maintain the symmetry."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "property-title" "Equilibrium cubic crystal structure at a given temperature and hydrostatic stress" "property-description" "Conventional lattice parameter and basis atom positions of a cubic crystal at a given temperature and hydrostatic pressure." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "property-title" "Equilibrium hexagonal crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameters of a hexagonal crystal at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vectors <a> and <b>.  The two associated directions must correspond to the first and second components of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  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_3 is in the direction of <c>, and e_2 is in the direction of (<c> x <a>).  The expected form should be [d d e 0 0 r]."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "property-title" "Equilibrium monoclinic crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameters and basis atom positions of a monoclinic crystal at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the monoclinic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <a>.  The associated direction must correspond to the first component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "b" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <b>.  The associated direction must correspond to the second component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "beta" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The angle between unit cell vectors <a> and <c> (which correspond to the first and second components of the entries of 'basis-atom-coordinates', respectively).  Must be strictly greater than zero and strictly less than 90 degrees."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  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 <b>, and e_3 is given by (<e_1> x <e_2>).  The expected form should be [d e f 0 r 0]."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "property-title" "Equilibrium orthorhombic crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameters and basis atom positions of a orthorhombic crystal at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the orthorhombic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <a>.  The associated direction must correspond to the first component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "b" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <b>.  The associated direction must correspond to the second component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  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 <b>, and e_3 is in the direction of <c>.  The expected form should be [d e f 0 0 0]."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "property-title" "Equilibrium rhombohedral crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameters of a rhombohedral crystal at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the rhombohedral crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the rhombohedral crystal."} "alpha" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The interior acute angles of the unit cell.  This corresponds to the angle between any pair of the lattice vectors <a>, <b>, and <c>.  Must be strictly greater than zero and strictly less than 90 degrees."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis (<e_1>,<e_2>,<e_3>) used to express the stress should be such that the vector <e_1>+<e_2>+<e_3> is in the direction of <a>+<b>+<c>. The expected form should be [d d d r r r]."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "property-title" "Equilibrium tetragonal crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameters and basis atom positions of a tetragonal crystal at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the tetragonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The length of the average unit cell vectors <a> and <b>.  The two associated directions must correspond to the first and second components of the entries of 'basis-atom-coordinates'.  The triad (<a>, <b>. <c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of the unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>, <b>. <c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  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 <b>, and e_3 is in the direction of <c>.  The expected form should be [d d e 0 0 0]."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "property-title" "Equilibrium triclinic crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameters and basis atom positions of a triclinic crystal at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the triclinic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <a>.  The associated direction must correspond to the first component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "b" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <b>.  The associated direction must correspond to the second component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "alpha" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The angle between unit cell vectors <b> and <c> (which correspond to the second and third components of the entries of 'basis-atom-coordinates', respectively).  Must be strictly greater than zero and strictly less than 90 degrees."} "beta" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The angle between unit cell vectors <a> and <c> (which correspond to the first and third components of the entries of 'basis-atom-coordinates', respectively).  Must be strictly greater than zero and strictly less than 90 degrees."} "gamma" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The angle between unit cell vectors <a> and <b> (which correspond to the first and second components of the entries of 'basis-atom-coordinates', respectively).  Must be strictly greater than zero and strictly less than 90 degrees."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  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]."}} "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt" "property-title" "Surface energy broken bond fit model" "property-description" "Surface energy fit obtained by calculating the number of broken bonds created by cleaving a crystal at a given hydrostatic stress and temperature.  These are the prefactors associated with each term in the model." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "fit-c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Constant offset term."} "fit-p1" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Fit parameter 1, the prefactor for the first term."} "fit-p2" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Fit parameter 2, the prefactor for the second term."} "fit-p3" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Fit parameter 3, the prefactor for the third term."} "fit-error-max" {"type" "float" "has-unit" false "extent" [] "required" true "description" "Maximum relative error of the fit given calculated values, given by max{ abs( (E_{fit} - E_{measured)/E_measured ) }."} "fit-error-range" {"type" "float" "has-unit" false "extent" [] "required" true "description" "Total average relative range of the error for the fit, \\sum{ |E_error / (E_max - E_min)| }/N, error given by E_{fit} - E_{measured}"}} "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt" "property-title" "Surface energy for a cubic crystal" "property-description" "A surface (free) energy of a cubic monoatomic crystal at a specified hydrostatic stress and temperature. If computed, this corresponds to the 'relaxed' surface energy found by performing an energy minimization. At zero temperature, the calculation is for the potential energy as opposed to the free energy." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "miller-indices" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The vector of Miller indices defining the crystal surface."} "termination" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Details of the surface termination for crystals containing more than one basis atom."} "step-structure-notation" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The surface step structure notation, e.g. w(h,k,l) x (hs,ks,ls) where (h,k,l) and (hs,ks,ls) are the Miller index of the the terrace and step planes, respectively.  w is the atomic width of the terrace. See 'Introduction to Surface Chemistry and Catalysis' by Gabor A. Somorjai, Yimin L"} "wood-notation" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The surface structure defined in Wood notation, e.g. (\\sqrt(2) x \\sqrt(2))R45 or in general (a x b)R\\theta.  This means that the adsorbates locations with respect to the substrate are given by R(\\theta)[a b] where R is a rotation matrix. See 'Introduction to Surface Chemistry and Catalysis' by Gabor A. Somorjai, Yimin L"} "surface-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The surface (free) energy density (energy per unit area). When obtained in a calculation, this is the (free) energy per area in the relaxed structure obtained by performing an energy minimization."} "reconstruction-description" {"type" "string" "has-unit" false "extent" [] "required" false "description" "A description of the observed reconstruction if one took place."} "relaxed-surface-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] coordinates of each particle after relaxation."}} "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" "property-title" "Ideal surface energy for a cubic crystal" "property-description" "The surface energy of a cubic crystal for a surface obtained from the ideal crystal structure by cleaving along a specified plane, possibly with specified step structure or adsorbates." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "miller-indices" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The vector of Miller indices defining the crystal surface."} "termination" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Details of the surface termination for crystals containing more than one basis atom."} "ideal-surface-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Unrelaxed surface energy density (energy per unit area), i.e. the energy per area of the structure obtained by cleaving the ideal crystal on the specified plane."} "step-structure-notation" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The surface step structure notation, e.g. w(h,k,l) x (hs,ks,ls) where (h,k,l) and (hs,ks,ls) are the Miller index of the the terrace and step planes, respectively.  w is the atomic width of the terrace. See 'Introduction to Surface Chemistry and Catalysis' by Gabor A. Somorjai, Yimin L"} "wood-notation" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The surface structure defined in Wood notation, e.g. (\\sqrt(2) x \\sqrt(2))R45 or in general (a x b)R\\theta.  This means that the adsorbates locations with respect to the substrate are given by R(\\theta)[a b] where R is a rotation matrix. See 'Introduction to Surface Chemistry and Catalysis' by Gabor A. Somorjai, Yimin L"}} "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-stacking-fault-relaxed-energy-fcc-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-stacking-fault-relaxed-energy-fcc-crystal-npt" "property-title" "Relaxed unstable stacking energy for a monoatomic fcc crystal at zero temperature and a given pressure" "property-description" "The relaxed unstable stacking energy (USE) for a monoatomic fcc crystal at zero temperature and a specified pressure. The USE corresponds to the energy barrier for rigidly slipping one-half of an infinite crystal relative to the other along a <112> direction (fcc partial dislocation direction). Relaxation of the atomic positions is performed perpendicular to the fault plane." "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Zero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol of the fcc crystal material. This should contain only a single entry."} "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 crystal.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the ideal crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "unstable-slip-fraction" {"type" "float" "has-unit" false "extent" [] "required" false "description" "The relative displacement in the 1/6<112> direction between the two crystal parts where the energy is maximum. The slip is normalized by the partial dislocation Burgers vector a0/sqrt(6). Therefore 'unstable-slip-fraction' must be between 0.0 and 1.0."} "unstable-stacking-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Relaxed unstable stacking energy in units of energy per area."}} "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-twinning-fault-relaxed-energy-fcc-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-twinning-fault-relaxed-energy-fcc-crystal-npt" "property-title" "Relaxed unstable twinning energy for a monoatomic fcc crystal at zero temperature and a given pressure" "property-description" "The relaxed unstable twinning energy (UTE) for a monoatomic fcc crystal at a zero temperature and a specified pressure. The UTE corresponds to the energy barrier for rigidly slipping one part of an infinite crystal on a {111} plane adjacent to a preexisting intrinsic stacking fault relative to the other part along a <112> direction (fcc partial dislocation direction). Relaxation of the atomic coordinates is performed perpendicular to the fault plane." "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Zero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol of the fcc crystal material. This should contain only a single entry."} "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 crystal.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the ideal crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "unstable-slip-fraction" {"type" "float" "has-unit" false "extent" [] "required" false "description" "The relative displacement in the 1/6<112> direction between the two crystal parts where the energy is maximum. The slip is normalized by the partial dislocation Burgers vector a0/sqrt(6). The slip is measured from an ideal fault-free structure. At a value of 1.0, an intrinsic stacking fault is formed. Therefore 'unstable-slip-fraction' must be between 1.0 and 2.0."} "unstable-twinning-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Relaxed unstable twinning energy in units of energy per area."}} "tag:tadmor@noreply.openkim.org,2017-02-01:property/verification-check" {"property-id" "tag:tadmor@noreply.openkim.org,2017-02-01:property/verification-check" "property-title" "Universal verification check property" "property-description" "Verification checks are designed to explore basic model characteristics and conformance to the KIM API standard. Results from verification checks are reported in the standardized form defined in this property definition." "vc-name" {"type" "string" "has-unit" false "extent" [] "required" true "description" "A short name describing the verification check."} "vc-description" {"type" "string" "has-unit" false "extent" [] "required" true "description" "A short explanation of the intent of the verification check and what it does."} "vc-category" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The verification check category. There are three possibilities: `informational', `consistency', and `mandatory'. Informational verification checks provide useful information about the model that have no implications regarding its internal consistency. Consistency verification checks test for violations of internal consistency (e.g. the forces are not the negative gradient of the energy). Mandatory verification checks test for failures of a model to satisfy critical KIM API requirements or declared capabilities (such as supporting a specified species)."} "vc-grade-basis" {"type" "string" "has-unit" false "extent" [] "required" true "description" "Each verification check returns a grade indicating how well the test was passed.  The type of grade returned is defined by the vc-grade-basis. There are two options: `graded' and `passfail'. A `graded' verification check returns a letter grade `A', `B', `C', `D' or `F' (where `A' is best, and `F' indicated failure). A `passfail' verification check returns `P' for pass, or `F' for fail. In situations where the verification check could not be performed, a value of `N/A' (for not available) must be returned."} "vc-grade" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The verification check grade as defined by vc-grade-basis."} "vc-files" {"type" "file" "has-unit" false "extent" [":"] "required" false "description" "A list of one or more files generated by the VC.  For example, these can be data files of results or graphic figures."} "vc-comment" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Text generated by the verification check to accompany the grade and explain its meaning.  Additional information to explain or qualify the result can be included."}} "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" {"property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "property-title" "Equilibrium crystal structure at a given temperature and stress state" "property-description" "Equilibrium structure of a crystal at a given temperature and applied stress. The equilibrium structure is expressed as an AFLOW prototype label and its corresponding free parameters representing the average positions of the constituent atoms. Multiple instances of this property with different free parameters may be reported for a given AFLOW prototype label, representing different local stable or unstable equilibria. There is no guarantee that any instance of this property represents the state of minimum Helmholtz free energy of this system, not even when the configuration space is restricted to the specified crystal prototype label." "prototype-label" {"type" "string" "has-unit" false "extent" [] "required" true "description" "Prototype label (not including an enumeration suffix) as defined by the AFLOW standard (e.g. 'A_tI4_141_a') for the structure. It is expected that the alphabetically lowest of all equivalent labels is chosen."} "stoichiometric-species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "Element symbols corresponding to the atom types in the stoichiometric formula which appears at the start of the prototype label (e.g. ['Mo','S'] for the AB2 stoichiometric formula, means that the 'A' atom is 'Mo' and the 'B' atom is 'S' for the MoS_2 structure)."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average equilibrium 'a' lattice constant of the crystal structure as defined by the AFLOW standard. Relative values of other lattice parameters (if present) are given in the 'parameter-values' key."} "parameter-names" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Names of the parameters other than 'a', if present, corresponding to this AFLOW prototype. These can include lattice parameters from the set {'b/a','c/a','alpha','beta','gamma'} (for the conventional crystal structure defined by lattice parameters a, b, and c and angles alpha, beta, gamma), and coordinates of Wyckoff positions that have a degree of variability labeled as 'x*', 'y*' and 'z*' where the asterisk represents an integer as defined by the AFLOW standard."} "parameter-values" {"type" "float" "has-unit" false "extent" [":"] "required" false "description" "Equilibrium values for the parameters listed in 'parameter-names' corresponding to the average positions of the atoms. Note that all parameters are dimensionless."} "library-prototype-label" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The AFLOW library prototype, if any, matching the equilibrium structure. Prototypes in the AFLOW library are associated with common short names used by the materials community. The library prototype includes an integer enumeration suffix defined by the AFLOW standard when there are multiple parameter values associated with the structure (e.g. 'A_tI4_141_a-001' for 'betaSn'). Because these prototype labels are named according to their original material's conventional chemical formula, they may differ from the 'prototype-label' key, which is expected to be standardized to have the alphabetically lowest possible of all equivalent labels."} "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Commonly used name associated with the 'library-prototype-label' key according to the AFLOW prototype library (e.g. 'Face-Centered Cubic' or 'Molybdenite')."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "cell-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" true "description" "The [xx,yy,zz,yz,xz,xy] components of the prescribed symmetric Cauchy stress tensor. The numerical value of the stress tensor of a test result or reference data may be different due to tolerance, and can be checked by inspecting the output files of the test or the reference data description. The components should be expressed in the same coordinate system as the structure specified by prototype-label and parameter-values, with the orientation of lattice vectors defined in M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017)."} "coordinates-file" {"type" "file" "has-unit" false "extent" [] "required" false "description" "A file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle, and periodicity data."}} "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" {"property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "property-title" "Equilibrium crystal structure and binding potential energy at zero temperature and applied stress" "property-description" "Equilibrium structure and energy of a crystal at zero temperature and applied stress. The equilibrium structure is expressed as an AFLOW prototype label and its corresponding free parameters. The equilibrium may be stable or unstable (not reported in this property). Multiple instances of this property with different free parameters may be reported for a given AFLOW prototype label, representing different stable or unstable equilibria. There is no guarantee that any instance of this property is the ground state of this system, not even when the configuration space is restricted to the specified crystal prototype label.\n\n\n  The reported binding potential energy is the energy required to decompose the solid into its individual constituent particles isolated from each other. This is defined as the energy of the crystal less the energies of the isolated constituent particles. \n\n\n  Two values are reported, the `binding-potential-energy-per-atom` is the average energy per atom in the unit cell, the `binding-potential-energy-per-formula` is the energy per chemical formula, which reflects the relative ratio of elements in the primitive unit cell of the crystal. For a crystal containing a single chemical element (regardless of structure) this is the same as the `binding-potential-energy-per-atom`, e.g. for hcp Mg the chemical formula is Mg and the 'binding-potential-energy-per-formula' is per magnesium atom (even though the hcp primitive unit cell contains two atoms). For compounds the 'binding-potential-energy-per-formula' will depend on the stoichiometric formula, e.g. for MoS_2 (AB2-type compound) the energy is per MoS_2 unit (i.e. 3 times larger than the `binding-potential-energy-per-atom` value). The reported energies are actual energies (not the negative of the energy as commonly reported), therefore these values will be negative for a crystal that is more stable than its isolated constituents." "prototype-label" {"type" "string" "has-unit" false "extent" [] "required" true "description" "Prototype label (not including an enumeration suffix) as defined by the AFLOW standard (e.g. 'A_tI4_141_a') for the structure. It is expected that the alphabetically lowest of all equivalent labels is chosen."} "stoichiometric-species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "Element symbols corresponding to the atom types in the stoichiometric formula which appears at the start of the prototype label (e.g. ['Mo','S'] for the AB2 stoichiometric formula, means that the 'A' atom is 'Mo' and the 'B' atom is 'S' for the MoS_2 structure)."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The equilibrium 'a' lattice constant of the crystal structure as defined by the AFLOW standard. Relative values of other lattice parameters (if present) are given in the 'parameter-values' key."} "parameter-names" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Names of the parameters other than 'a', if present, corresponding to this AFLOW prototype. These can include lattice parameters from the set {'b/a','c/a','alpha','beta','gamma'} (for the conventional crystal structure defined by lattice parameters a, b, and c and angles alpha, beta, gamma), and coordinates of Wyckoff positions that have a degree of variability labeled as 'x*', 'y*' and 'z*' where the asterisk represents an integer as defined by the AFLOW standard."} "parameter-values" {"type" "float" "has-unit" false "extent" [":"] "required" false "description" "Equilibrium values for the parameters listed in 'parameter-names'. Note that all parameters are dimensionless."} "library-prototype-label" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The AFLOW library prototype, if any, matching the equilibrium structure. Prototypes in the AFLOW library are associated with common short names used by the materials community. The library prototype includes an integer enumeration suffix defined by the AFLOW standard when there are multiple parameter values associated with the structure (e.g. 'A_tI4_141_a-001' for 'betaSn'). Because these prototype labels are named according to their original material's conventional chemical formula, they may differ from the 'prototype-label' key, which is expected to be standardized to have the alphabetically lowest possible of all equivalent labels."} "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Commonly used name associated with the 'library-prototype-label' key according to the AFLOW prototype library (e.g. 'Face-Centered Cubic' or 'Molybdenite')."} "binding-potential-energy-per-atom" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Binding potential energy per atom of the crystal defined as follows: \\Delta \\bar{V}_{atom} = ( V(A_{N_A}B_{N_B}...) - [N_A V_{isolated}(A) + N_B V_{isolated}(B) + ...] )/(N_A + N_B ...), where \\Delta \\bar{V}_{atom} is the binding energy per atom, V(A_{N_A}B_{N_B}...) is the energy of (any) unit cell, V_{isolated}(X) is the energy of an isolated particle of species X, and N_X is the number of atoms of species X in the (same) unit cell."} "binding-potential-energy-per-formula" {"type" "float" "has-unit" true "extent" [] "required" true "description" "This variable has the same definition as 'binding-potential-energy-per-atom' except that the energy is normalized per chemical formula instead of per atom, i.e. \\Delta \\bar{V}_{formula} = \\Delta \\bar{V}_{atom} N_{formula}, where N_{formula} is the number of atoms in the reduced stoichiometric formula, i.e. the sum of indices in the first section of the prototype-label."} "coordinates-file" {"type" "file" "has-unit" false "extent" [] "required" false "description" "A file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle, and periodicity data."}} "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" {"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "property-title" "Isothermal bulk modulus of a crystal at a given temperature and stress state" "property-description" "Isothermal bulk modulus of a crystal at a given temperature and stress state. The bulk modulus is defined as the ratio of an infinitesimal increase in the pressure p to the resulting relative decrease of the volume, or dilatation e (where e is the trace of the infinitesimal strain tensor) at a given reference state. The structure of the crystal is expressed as an AFLOW prototype label and its corresponding free parameters representing the average positions of the constituent atoms." "prototype-label" {"type" "string" "has-unit" false "extent" [] "required" true "description" "Prototype label (not including an enumeration suffix) as defined by the AFLOW standard (e.g. 'A_tI4_141_a') for the structure. It is expected that the alphabetically lowest of all equivalent labels is chosen."} "stoichiometric-species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "Element symbols corresponding to the atom types in the stoichiometric formula which appears at the start of the prototype label (e.g. ['Mo','S'] for the AB2 stoichiometric formula, means that the 'A' atom is 'Mo' and the 'B' atom is 'S' for the MoS_2 structure)."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 'a' lattice constant of the crystal structure as defined by the AFLOW standard. Relative values of other lattice parameters (if present) are given in the 'parameter-values' key."} "parameter-names" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Names of the parameters other than 'a', if present, corresponding to this AFLOW prototype. These can include lattice parameters from the set {'b/a','c/a','alpha','beta','gamma'} (for the conventional crystal structure defined by lattice parameters a, b, and c and angles alpha, beta, gamma), and coordinates of Wyckoff positions that have a degree of variability labeled as 'x*', 'y*' and 'z*' where the asterisk represents an integer as defined by the AFLOW standard."} "parameter-values" {"type" "float" "has-unit" false "extent" [":"] "required" false "description" "Values for the parameters listed in 'parameter-names' corresponding to the average positions of the atoms. Note that all parameters are dimensionless."} "library-prototype-label" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The AFLOW library prototype, if any, matching the structure. Prototypes in the AFLOW library are associated with common short names used by the materials community. The library prototype includes an integer enumeration suffix defined by the AFLOW standard when there are multiple parameter values associated with the structure (e.g. 'A_tI4_141_a-001' for 'betaSn'). Because these prototype labels are named according to their original material's conventional chemical formula, they may differ from the 'prototype-label' key, which is expected to be standardized to have the alphabetically lowest possible of all equivalent labels."} "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Commonly used name associated with the 'library-prototype-label' key according to the AFLOW prototype library (e.g. 'Face-Centered Cubic' or 'Molybdenite')."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "cell-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" true "description" "The [xx,yy,zz,yz,xz,xy] components of the symmetric Cauchy stress tensor at the reference configuration at which the bulk modulus is evaluated. The components should be expressed in the same coordinate system as the structure specified by prototype-label and parameter-values, with the orientation of lattice vectors defined in M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017)."} "isothermal-bulk-modulus" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Isothermal bulk modulus of the crystal at the specified temperature and stress state."} "coordinates-file" {"type" "file" "has-unit" false "extent" [] "required" false "description" "A file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle, and periodicity data."} "crystal-genome-source-structure-id" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The identifier (ID) of the Crystal Genome (CG) structure for which the property (test result and instance) containing this key was computed. The ID points to an archived CG structure (test result and instance) and has the following format: '[KIM test result uuid]:[instance-id]', e.g., 'TE_258644009221_002-and-MO_751354403791_005-1715722494-tr:2'."}} "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" {"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "property-title" "Isothermal elastic constants of a crystal at a given temperature and stress state" "property-description" "The independent isothermal elastic constants of a crystal at a given temperature and stress state. The elastic constants are defined as the 2nd derivatives of the strain energy density with respect to the infinitesimal strain tensor. The structure of the crystal is expressed as an AFLOW prototype label and its corresponding free parameters representing the average positions of the constituent atoms." "prototype-label" {"type" "string" "has-unit" false "extent" [] "required" true "description" "Prototype label (not including an enumeration suffix) as defined by the AFLOW standard (e.g. 'A_tI4_141_a') for the structure. It is expected that the alphabetically lowest of all equivalent labels is chosen."} "stoichiometric-species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "Element symbols corresponding to the atom types in the stoichiometric formula which appears at the start of the prototype label (e.g. ['Mo','S'] for the AB2 stoichiometric formula, means that the 'A' atom is 'Mo' and the 'B' atom is 'S' for the MoS_2 structure)."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 'a' lattice constant of the crystal structure as defined by the AFLOW standard. Relative values of other lattice parameters (if present) are given in the 'parameter-values' key."} "parameter-names" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Names of the parameters other than 'a', if present, corresponding to this AFLOW prototype. These can include lattice parameters from the set {'b/a','c/a','alpha','beta','gamma'} (for the conventional crystal structure defined by lattice parameters a, b, and c and angles alpha, beta, gamma), and coordinates of Wyckoff positions that have a degree of variability labeled as 'x*', 'y*' and 'z*' where the asterisk represents an integer as defined by the AFLOW standard."} "parameter-values" {"type" "float" "has-unit" false "extent" [":"] "required" false "description" "Values for the parameters listed in 'parameter-names' corresponding to the average positions of the atoms. Note that all parameters are dimensionless."} "library-prototype-label" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The AFLOW library prototype, if any, matching the structure. Prototypes in the AFLOW library are associated with common short names used by the materials community. The library prototype includes an integer enumeration suffix defined by the AFLOW standard when there are multiple parameter values associated with the structure (e.g. 'A_tI4_141_a-001' for 'betaSn'). Because these prototype labels are named according to their original material's conventional chemical formula, they may differ from the 'prototype-label' key, which is expected to be standardized to have the alphabetically lowest possible of all equivalent labels."} "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Commonly used name associated with the 'library-prototype-label' key according to the AFLOW prototype library (e.g. 'Face-Centered Cubic' or 'Molybdenite')."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "cell-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" true "description" "The [xx,yy,zz,yz,xz,xy] components of the symmetric Cauchy stress tensor at the reference configuration at which the elasticity tensor is evaluated. The components should be expressed in the same coordinate system as the structure specified by prototype-label and parameter-values, with the orientation of lattice vectors defined in M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017)."} "elastic-constants-names" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "Names of the unique elastic constants of the crystal system to which the crystal belongs. They are expressed in Voigt notation with the order [xx,yy,zz,yz,xz,xy]. The components should be expressed in the same coordinate system as the structure specified by the prototype-label and parameter-values, with the orientation of lattice vectors defined in M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017)."} "elastic-constants-values" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Values for the elastic tensor components listed in 'elastic-constants-names'."} "elasticity-matrix" {"type" "float" "has-unit" true "extent" [6 6] "required" true "description" "The elasticity matrix in Voigt notation with the order [xx,yy,zz,yz,xz,xy]. It is guaranteed to obey the symmetry of the described crystal. If the elastic constants were not computed or measured using a procedure that is inherently symmetry reduced, this is computed from 'elasticity-matrix-raw' by algebraically correcting to enforce the crystal symmetry."} "elasticity-matrix-raw" {"type" "float" "has-unit" true "extent" [6 6] "required" false "description" "The elasticity matrix in Voigt notation with the order [xx,yy,zz,yz,xz,xy]. This is provided if the elastic constants were computed or measured in a non-symmetry-reduced fashion. Due to numerical or experimental errors, this matrix may not satisfy expected symmetries exactly. Symmetrized results are provided in 'elasticity-matrix'."} "distance-to-isotropy" {"type" "float" "has-unit" false "extent" [] "required" false "description" "The distance between the elasticity tensor to the nearest matrix of elastic constants for an isotropic material expressed in the log Euclidean metric. See Morin, L et al., J. Elast., 138, 221 (2020)."} "coordinates-file" {"type" "file" "has-unit" false "extent" [] "required" false "description" "A file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle, and periodicity data."} "crystal-genome-source-structure-id" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The identifier (ID) of the Crystal Genome (CG) structure for which the property (test result and instance) containing this key was computed. The ID points to an archived CG structure (test result and instance) and has the following format: '[KIM test result uuid]:[instance-id]', e.g., 'TE_258644009221_002-and-MO_751354403791_005-1715722494-tr:2'."}}} {"atomic-mass" "tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass" "bulk-modulus-isothermal-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt" "bulk-modulus-isothermal-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-hexagonal-crystal-npt" "cohesive-energy-lattice-invariant-shear-path-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-path-cubic-crystal" "cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal" "cohesive-energy-relation-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" "cohesive-energy-shear-stress-path-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-shear-stress-path-cubic-crystal" "cohesive-free-energy-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-cubic-crystal" "cohesive-free-energy-hexagonal-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "cohesive-potential-energy-2d-hexagonal-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-potential-energy-2d-hexagonal-crystal" "cohesive-potential-energy-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "cohesive-potential-energy-hexagonal-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "configuration-cluster-fixed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-fixed" "configuration-cluster-relaxed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed" "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" "configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed" "configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed" "configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-relaxed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-relaxed" "configuration-periodic-2d-cell-fixed-particles-fixed" "tag:staff@noreply.openkim.org,2015-10-12:property/configuration-periodic-2d-cell-fixed-particles-fixed" "dislocation-core-energy-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2021-02-24:property/dislocation-core-energy-cubic-crystal-npt" "elastic-constants-first-strain-gradient-isothermal-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-cubic-crystal-npt" "elastic-constants-first-strain-gradient-isothermal-monoatomic-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-monoatomic-hexagonal-crystal-npt" "elastic-constants-isothermal-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/elastic-constants-isothermal-cubic-crystal-npt" "enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt" "enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-nvt" "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-nvt" "extrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/extrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "gamma-surface-relaxed-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/gamma-surface-relaxed-fcc-crystal-npt" "grain-boundary-symmetric-tilt-energy-ideal-cubic-crystal" "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-ideal-cubic-crystal" "grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal" "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal" "grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal" "tag:brunnels@noreply.openkim.org,2016-02-18:property/grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal" "intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "linear-thermal-expansion-coefficient-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-30:property/linear-thermal-expansion-coefficient-cubic-crystal-npt" "melting-temperature-constant-pressure-cubic-crystal" "tag:staff@noreply.openkim.org,2014-08-21:property/melting-temperature-constant-pressure-cubic-crystal" "monovacancy-formation-energy-monoatomic-cubic-diamond" "tag:staff@noreply.openkim.org,2014-04-15:property/monovacancy-formation-energy-monoatomic-cubic-diamond" "monovacancy-neutral-formation-free-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-formation-free-energy-crystal-npt" "monovacancy-neutral-migration-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "monovacancy-neutral-relaxation-volume-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "phonon-dispersion-dos-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-dos-cubic-crystal-npt" "phonon-dispersion-relation-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-relation-cubic-crystal-npt" "shear-stress-path-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/shear-stress-path-cubic-crystal" "stacking-fault-relaxed-energy-curve-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/stacking-fault-relaxed-energy-curve-fcc-crystal-npt" "structure-2d-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/structure-2d-hexagonal-crystal-npt" "structure-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "structure-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "structure-monoclinic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "structure-orthorhombic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "structure-rhombohedral-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "structure-tetragonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "structure-triclinic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "surface-energy-broken-bond-fit-cubic-bravais-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt" "surface-energy-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt" "surface-energy-ideal-cubic-crystal" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" "unstable-stacking-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-stacking-fault-relaxed-energy-fcc-crystal-npt" "unstable-twinning-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-twinning-fault-relaxed-energy-fcc-crystal-npt" "verification-check" "tag:tadmor@noreply.openkim.org,2017-02-01:property/verification-check" "crystal-structure-npt" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "binding-energy-crystal" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "bulk-modulus-isothermal-npt" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "elastic-constants-isothermal-npt" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt"} {"tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass" "atomic-mass" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt" "bulk-modulus-isothermal-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-hexagonal-crystal-npt" "bulk-modulus-isothermal-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-path-cubic-crystal" "cohesive-energy-lattice-invariant-shear-path-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal" "cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" "cohesive-energy-relation-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-shear-stress-path-cubic-crystal" "cohesive-energy-shear-stress-path-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-cubic-crystal" "cohesive-free-energy-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "cohesive-free-energy-hexagonal-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-potential-energy-2d-hexagonal-crystal" "cohesive-potential-energy-2d-hexagonal-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "cohesive-potential-energy-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "cohesive-potential-energy-hexagonal-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-fixed" "configuration-cluster-fixed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed" "configuration-cluster-relaxed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" "configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed" "configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed" "configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-relaxed" "configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-relaxed" "tag:staff@noreply.openkim.org,2015-10-12:property/configuration-periodic-2d-cell-fixed-particles-fixed" "configuration-periodic-2d-cell-fixed-particles-fixed" "tag:staff@noreply.openkim.org,2021-02-24:property/dislocation-core-energy-cubic-crystal-npt" "dislocation-core-energy-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-cubic-crystal-npt" "elastic-constants-first-strain-gradient-isothermal-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-monoatomic-hexagonal-crystal-npt" "elastic-constants-first-strain-gradient-isothermal-monoatomic-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/elastic-constants-isothermal-cubic-crystal-npt" "elastic-constants-isothermal-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt" "enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-nvt" "enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-nvt" "tag:staff@noreply.openkim.org,2015-05-26:property/extrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "extrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/gamma-surface-relaxed-fcc-crystal-npt" "gamma-surface-relaxed-fcc-crystal-npt" "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-ideal-cubic-crystal" "grain-boundary-symmetric-tilt-energy-ideal-cubic-crystal" "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal" "grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal" "tag:brunnels@noreply.openkim.org,2016-02-18:property/grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal" "grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-30:property/linear-thermal-expansion-coefficient-cubic-crystal-npt" "linear-thermal-expansion-coefficient-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-08-21:property/melting-temperature-constant-pressure-cubic-crystal" "melting-temperature-constant-pressure-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/monovacancy-formation-energy-monoatomic-cubic-diamond" "monovacancy-formation-energy-monoatomic-cubic-diamond" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-formation-free-energy-crystal-npt" "monovacancy-neutral-formation-free-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "monovacancy-neutral-migration-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "monovacancy-neutral-relaxation-volume-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-dos-cubic-crystal-npt" "phonon-dispersion-dos-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-relation-cubic-crystal-npt" "phonon-dispersion-relation-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/shear-stress-path-cubic-crystal" "shear-stress-path-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/stacking-fault-relaxed-energy-curve-fcc-crystal-npt" "stacking-fault-relaxed-energy-curve-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/structure-2d-hexagonal-crystal-npt" "structure-2d-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "structure-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "structure-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "structure-monoclinic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "structure-orthorhombic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "structure-rhombohedral-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "structure-tetragonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "structure-triclinic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt" "surface-energy-broken-bond-fit-cubic-bravais-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt" "surface-energy-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" "surface-energy-ideal-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-stacking-fault-relaxed-energy-fcc-crystal-npt" "unstable-stacking-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-twinning-fault-relaxed-energy-fcc-crystal-npt" "unstable-twinning-fault-relaxed-energy-fcc-crystal-npt" "tag:tadmor@noreply.openkim.org,2017-02-01:property/verification-check" "verification-check" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "crystal-structure-npt" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "binding-energy-crystal" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "bulk-modulus-isothermal-npt" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "elastic-constants-isothermal-npt"}]
+[{"tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass" {"property-id" "tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass" "property-title" "Atomic mass" "property-description" "The atomic mass of the element" "species" {"type" "string" "has-unit" false "extent" [] "required" true "description" "Element symbol of the species"} "mass" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Mass of a single atom of the species"}} "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt" "property-title" "Isothermal bulk modulus of a cubic crystal at constant temperature and hydrostatic stress" "property-description" "Isothermal bulk modulus of a cubic crystal at constant temperature and hydrostatic stress." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "isothermal-bulk-modulus" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Isothermal bulk modulus of the cubic crystal at the specified temperature and stress state."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."}} "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-hexagonal-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-hexagonal-crystal-npt" "property-title" "Isothermal bulk modulus of a hexagonal crystal structure at constant temperature and stress" "property-description" "Isothermal bulk modulus of a hexagonal crystal structure at constant temperature and stress." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vectors <a> and <b>.  The two associated directions must correspond to the first and second components of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "isothermal-bulk-modulus" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Isothermal bulk modulus of the hexagonal crystal at the specified temperature and stress state."} "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.  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_3 is in the direction of <c>, and e_2 is in the direction of (<c> x <a>).  The expected form should be [d d e 0 0 r]."}} "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-path-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-path-cubic-crystal" "property-title" "Cohesive energy for a lattice-invariant shear path deformation of a cubic crystal" "property-description" "Cohesive energy versus shear relation along a lattice-invariant deformation path of a cubic crystal at zero absolute temperature. The lattice-invariant shear path is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system.  All primitive unit cell atomic shifts are energy minimized for each value of the shear parameter." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the reference (unsheared) cubic crystal at zero temperature under stress-free boundary conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell for the reference stress-free crystal.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "shear-direction" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear strain direction given as a crystallographic direction consisting of three integers relative to the conventional crystal coordinate system."} "shear-plane-normal" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear strain plane normal given as a vector of Miller indices (three integers) relative to the conventional crystal coordinate system."} "shear-parameter" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "A vector of shear parameter values in normalized units, such that a shear parameter of zero corresponds to the reference crystal structure, and a shear parameter of one restores the Bravais lattice structure."} "cohesive-potential-energy" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of cohesive energy (negative of the potential energy per atom) values for a crystal sheared by the corresponding shear parameter values in the vector shear-parameter."}} "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal" "property-title" "Cohesive energy for an unrelaxed lattice-invariant shear path deformation of a cubic crystal" "property-description" "Unrelaxed cohesive energy versus shear relation along a lattice-invariant deformation path of a cubic crystal at zero absolute temperature. The lattice-invariant shear path is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system.  Unit cell atomic shifts are NOT minimized for each value of the shear parameter." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the reference (unsheared) cubic crystal at zero temperature under stress-free boundary conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell for the reference stress-free crystal.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "shear-direction" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear strain direction given as a crystallographic direction consisting of three integers relative to the conventional crystal coordinate system."} "shear-plane-normal" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear strain plane normal given as a vector of Miller indices (three integers) relative to the conventional crystal coordinate system."} "shear-parameter" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "A vector of shear parameter values in normalized units, such that a shear parameter of zero corresponds to the reference crystal structure, and a shear parameter of one restores the Bravais lattice structure."} "cohesive-potential-energy-unrelaxed" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of the unrelaxed cohesive energy (negative of the potential energy per atom) values for a crystal sheared by the corresponding shear parameter values in the vector shear-parameter."}} "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" "property-title" "Cohesive energy versus lattice constant relation for a cubic crystal" "property-description" "Cohesive energy versus lattice constant relation for a cubic crystal at zero absolute temperature.  Lattice constants are taken to correspond to the conventional cubic unit cell.  Moreover, note that here the cohesive energy is defined as the *negative* of the potential energy per atom." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of conventional unit cell lattice constants of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "cohesive-potential-energy" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Cohesive energy (negative of the potential energy per atom) associated with the corresponding lattice constant."}} "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-shear-stress-path-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-shear-stress-path-cubic-crystal" "property-title" "Cohesive energy and stability versus first Piola-Kirchhoff shear stress path of a cubic crystal" "property-description" "Cohesive energy and stability versus first Piola-Kirchhoff (nominal) shear stress path under stress control boundary conditions for a cubic crystal at zero absolute temperature.  The applied nominal shear stress is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the reference (unsheared) cubic crystal at zero temperature under stress-free boundary conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell for the reference stress-free crystal.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "shear-direction" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear stress direction given as a crystallographic direction consisting of three integers relative to the conventional crystal coordinate system."} "shear-plane-normal" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear stress plane normal given as a vector of Miller indices (three integers) relative to the conventional crystal coordinate system."} "nominal-shear-stress" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of nominal shear stress, tau, values, defined such that the first Piola-Kirchhoff stress tensor is P = tau * (s \\otimes n + n \\otimes s), where s is the unit vector associated with 'shear-stress-direction' and n is the unit vector associated with 'shear-plane-normal'."} "cohesive-potential-energy" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of cohesive energy (negative of the potential energy per atom) values for a crystal sheared by the corresponding shear parameter values in the vector 'nominal-shear-stress'."} "cauchy-born-stability" {"type" "bool" "has-unit" false "extent" [":"] "required" true "description" "A vector of boolean values indicating the Cauchy-Born stability, with respect to the conventional unit cell, of the stressed crystal.  Rigid rotation is not considered an instability in this definition."}} "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-cubic-crystal" "property-title" "Cohesive free energy of cubic crystal structure at a given temperature under stress-free boundary conditions" "property-description" "Cohesive free energy of a cubic crystal at a given temperature under stress-free boundary conditions." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal at the specified temperature under stress-free boundary conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "cohesive-free-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Cohesive free energy of the cubic crystal at the specified temperature under stress-free boundary conditions."}} "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "property-title" "Cohesive free energy of hexagonal crystal structure at a given temperature under stress-free boundary conditions" "property-description" "Cohesive free energy of a hexagonal crystal at a given temperature under stress-free boundary conditions." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vectors <a> and <b> at the specified temperature under stress-free boundary conditions.  The two associated directions must correspond to the first and second components of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c> at the specified temperature under stress-free boundary conditions.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "cohesive-free-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Cohesive free energy of the hexagonal crystal at the specified temperature under stress-free boundary conditions."}} "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-potential-energy-2d-hexagonal-crystal" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-potential-energy-2d-hexagonal-crystal" "property-title" "Cohesive energy of two-dimensional layer hexagonal crystal structure at zero temperature under stress-free boundary conditions" "property-description" "Cohesive energy (negative of the potential energy per atom) of a two-dimensional hexagonal crystalline layer at zero temperature under stress-free boundary conditions." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the 2-d hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Length of unit cell vectors <a> and <b> (which are equal for this crystal structure) at zero temperature under stress-free boundary conditions.  The two associated directions must correspond to the first and second components of the entries of 'basis-atom-coordinates'. The lattice does not repeat in a third direction, but the basis vector <c> used to define out-of-plane atomic coordinates is taken to be orthogonal to <a> and <b> and equal in length to them. The triad (<a>,<b>,<c>) forms a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a> and <b>, the third basis vector, <c>, is taken to be orthogonal to <a> and <b> and equal in length to them, such that the triad (<a>,<b>,<c>) forms a right-handed system. If the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  The first two components of each basis atom should be between zero and one, inclusive of zero. The third component can be any real number, since it is normalized relative to an unrelated in-plane length, and may be positive or negative in order to accomodate the standard Wyckoff positions for layer groups."} "layer-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the layer group associated with the symmetry of the crystal (e.g. p6/mmm for graphene)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 2b is the only entry for graphene).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors and the third basis vector <c>, defined to be perpendicular to the two lattice vectors and equal in length to <a>, such that the triad (<a>,<b>,<c>) forms a right-handed system.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "cohesive-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Cohesive energy (negative of the potential energy per atom) of the hexagonal 2-d crystal at zero temperature under stress-free boundary conditions."}} "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "property-title" "Cohesive energy of cubic crystal structure at zero temperature under stress-free boundary conditions" "property-description" "Cohesive energy (negative of the potential energy per atom) of a cubic crystal at zero temperature under stress-free boundary conditions." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal at zero temperature under stress-free boundary conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "cohesive-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Cohesive energy (negative of the potential energy per atom) of the cubic crystal at zero temperature under stress-free boundary conditions."}} "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "property-title" "Cohesive energy of hexagonal crystal structure at zero temperature under stress-free boundary conditions" "property-description" "Cohesive energy (negative of the potential energy per atom) of a hexagonal crystal at zero temperature under stress-free boundary conditions." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vectors <a> and <b> at zero temperature under stress-free boundary conditions.  The two associated directions must correspond to the first and second components of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c> at zero temperature under stress-free boundary conditions.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "cohesive-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Cohesive energy (negative of the potential energy per atom) of the hexagonal crystal at zero temperature under stress-free boundary conditions."}} "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-fixed" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-fixed" "property-title" "Static calculation of an isolated cluster of particles (unrelaxed)" "property-description" "Energy (and, optionally, forces) of an isolated cluster of particles at zero absolute temperature in a fixed configuration." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle."} "unrelaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the system."}} "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed" "property-title" "Static minimization of an isolated cluster of particles" "property-description" "Energy (and, optionally, forces) of an isolated cluster of particles at zero absolute temperature in an unrelaxed configuration and a corresponding relaxed configuration." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the unrelaxed configuration."} "unrelaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "relaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the relaxed configuration."} "relaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in a relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of a relaxed configuration."}} "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" "property-title" "Static calculation of a non-orthogonal periodic cell of particles (cell fixed, particles fixed)" "property-description" "Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles at zero absolute temperature in a fixed configuration." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "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" "has-unit" true "extent" [3] "required" true "description" "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" "has-unit" true "extent" [3] "required" true "description" "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-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle."} "unrelaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the system."}} "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed" "property-title" "Static minimization of non-orthogonal periodic cell with fixed cell vectors (cell fixed, particles fixed)" "property-description" "Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles at zero absolute temperature in an unrelaxed configuration and a corresponding relaxed configuration.  The particle positions are allowed to change in the course of relaxation, but the periodic cell vectors are held fixed." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 1 in the unrelaxed configuration.  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" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 2 in the unrelaxed configuration.  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" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 3 in the unrelaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "unrelaxed-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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 in the unrelaxed configuration."} "unrelaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the unrelaxed configuration."} "unrelaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the unrelaxed configuration."} "relaxed-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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 in the relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the relaxed configuration."} "relaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in a relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the relaxed configuration."}} "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed" "property-title" "Static calculation of a non-orthogonal periodic cell of particles (cell relaxed, particles fixed)" "property-description" "Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles at zero absolute temperature in an unrelaxed configuration and a corresponding relaxed configuration.  The periodic cell vectors are allowed to change in the course of relaxation, but the fractional particle positions are held fixed." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 1 in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization.  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" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 2 in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization.  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" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 3 in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "unrelaxed-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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 in the unrelaxed configuration."} "unrelaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the unrelaxed configuration. Note that these positions are given in absolute units, but it is the fractional positions of the coordinates that are held fixed when the energy of the periodic cell is minimized with respect to the cell vectors. This means that at the end of the minimization in general the positions are no longer equal to the values stored in this array. Instead the fractional coordinates in the unrelaxed configuration would have to be computed and then multiplied by the relaxed cell vectors to obain the final positions."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the unrelaxed configuration."} "unrelaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the unrelaxed configuration."} "relaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 1 in the relaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "relaxed-periodic-cell-vector-2" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 2 in the relaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "relaxed-periodic-cell-vector-3" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 3 in the relaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "relaxed-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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 in the relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the relaxed configuration. These forces will not be zero in general since the     particle positions are held fixed during minimization."} "relaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the relaxed configuration."}} "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-relaxed" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-relaxed" "property-title" "Static calculation of a non-orthogonal periodic cell of particles (cell relaxed, particles relaxed)" "property-description" "Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles in an unrelaxed configuration and a corresponding relaxed configuration.  Both the periodic cell vectors and the particle positions are allowed to change in the course of relaxation." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 1 in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization.  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" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 2 in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization.  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" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 3 in the unrelaxed configuration.  Corresponds to the initial guess used in the minimization.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "unrelaxed-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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 in the unrelaxed configuration."} "unrelaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in an unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in an unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "unrelaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "relaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 1 in the relaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "relaxed-periodic-cell-vector-2" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 2 in the relaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "relaxed-periodic-cell-vector-3" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [x,y,z] components of periodic cell vector 3 in the relaxed configuration.  Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad."} "relaxed-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "description" "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 in the relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the relaxed configuration."} "relaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the relaxed configuration."}} "tag:staff@noreply.openkim.org,2015-10-12:property/configuration-periodic-2d-cell-fixed-particles-fixed" {"property-id" "tag:staff@noreply.openkim.org,2015-10-12:property/configuration-periodic-2d-cell-fixed-particles-fixed" "property-title" "Static calculation of a two-dimensional periodic cell of particles (cell fixed, particles fixed)" "property-description" "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." "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol for each particle."} "unrelaxed-periodic-cell-vector-1" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [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" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [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-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [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-potential-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The potential energy of the system."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [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)."} "unrelaxed-2d-cauchy-stress" {"type" "float" "has-unit" true "extent" [3] "required" false "description" "The [xx,yy,xy] (i.e. [11,22,12]) components of the 2D Cauchy stress conjugate to the shape of the periodic cell."}} "tag:staff@noreply.openkim.org,2021-02-24:property/dislocation-core-energy-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2021-02-24:property/dislocation-core-energy-cubic-crystal-npt" "property-title" "Dislocation core energy of a cubic crystal at zero temperature and a given stress state" "property-description" "The dislocation core energy is a mathematical construct designed to remove the singularity in the stress and strain fields of elasticity theory. The total strain energy is computed relative to the cohesive energy of the ideal crystal, and the core energy is the portion of this energy that is not accounted for by an elastic model. In this property, the dislocation core energy for cubic crystals at zero temperature and a given stress state is reported using three different elastic models: nonsingular, isotropic, and anisotropic. Each of these core energies is computed for a range of dislocation core cutoff radii and is given in units of energy per unit dislocation line length." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal."} "slip-plane-miller-indices" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The vector of Miller indices defining the slip plane of the dislocation, e.g. [1, 1, 1]."} "dislocation-line-direction" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The crystallographic direction of the dislocation line direction given as a vector of three integers, e.g. [1, 1, 2]."} "burgers-vector-direction" {"type" "float" "has-unit" false "extent" [3] "required" true "description" "The Burgers vector of the dislocation given as a vector of three real numbers relative to the lattice parameter, e.g. [0.5, 0.5, 0] corresponds to a Burgers vectors of [a/2, a/2, 0]."} "dislocation-core-radius" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "The physical region where atoms present a radically distinct local order with respect to the bulk. This parameter is given in terms of the magnitude of the Burgers vector, e.g. a value of 0.5 defines a core region of radius b/2 where b is the magnitude of the Burgers vector."} "core-energy-nonsingular" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "The core energy calculated using the (isotropic) nonsingular theory of elasticity. This is computed by spreading the Burgers vector isotropically around the dislocation line in the region defined by the core radius. For reference, see W. Cai, A. Arsenlis, C. R. Weinberger, and V. V. Bulatov, A non-singular continuum theory of dislocations, JMPS 54, 561 (2006)."} "core-energy-isotropic" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "The core energy calculated using the classical theory of isotropic elasticity using a finite dislocation core cutoff radius."} "core-energy-anisotropic" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "The core energy calculated using the classical theory of anisotropic elasticity using a finite dislocation core cutoff radius."} "relaxed-core-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] coordinates of each particle after relaxation."}} "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-cubic-crystal-npt" "property-title" "Isothermal first strain gradient elastic constants for a cubic crystal at its equilibrium lattice spacing" "property-description" "The three independent isothermal classical elastic constants c11, c12 and c44, and eleven independent isothermal strain gradient elastic constants d-1-1, d-1-2, d-1-3, d-2-2, d-2-3, d-2-4, d-2-5, d-3-3, d-3-5, d-16-16 and d-16-17, for a cubic crystal at 0 K and zero stress. (The classical and strain gradient elastic constants are the 2nd derivatives of the strain energy density with respect to the Lagrangian strain and the Lagrangian strain gradient respectively.)" "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "c11" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 11 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1111 component of the 4th order elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "c12" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 12 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1122 component of the 4th order elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "c44" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 44 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 2323 component of the 4th order elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-1-1" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 1-1 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 111111 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-1-2" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 1-2 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 111221 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-1-3" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 1-3 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 111122 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-2-2" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-2 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 221221 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-2-3" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-3 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 221122 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-2-4" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-4 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 221331 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-2-5" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-5 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 221133 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-3-3" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 3-3 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 122122 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-3-5" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 3-4 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 122133 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-16-16" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-16 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 123123 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "d-16-17" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 123132 component of the 6th order first strain gradient elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."}} "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-monoatomic-hexagonal-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-monoatomic-hexagonal-crystal-npt" "property-title" "Isothermal first strain gradient elastic constants for a hexagonal crystal at its equilibrium lattice spacing" "property-description" "The five independent isothermal classical elastic constants c11, c12, c13, c33, and c55, and twenty two independent isothermal strain gradient elastic constants d-1-1, d-6-6, d-6-7, d-6-8, d-6-9, d-6-10, d-7-7, d-8-9, d-8-10, d-9-9, d-9-10, d-10-10, d-11-11, d-11-12, d-11-13, d-12-12, d-12-13, d-13-13, d-16-16, d-16-17, d-17-17, and d-17-18, for a hexagonal simple lattice at 0 K and zero stress. The orientation of the lattice is such that the e_3 axis is perpendicular to the basal plane, and the e_2 axis passes through a vertex of the hexagon. (The classical and strain gradient elastic constants are the 2nd derivatives of the strain energy density with respect to the Lagrangian strain and the Lagrangian strain gradient respectively.)" "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the hexagonal crystal."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "c11" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 11 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1111 component of the 4th order elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that the e_3 axis is perpendicular to the basal plane, and the e_2 axis passes through a vertex of the hexagon."} "c12" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 12 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1122 component of the 4th order elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that the e_3 axis is perpendicular to the basal plane, and the e_2 axis passes through a vertex of the hexagon."} "c13" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 13 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1133 component of the 4th order elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that the e_3 axis is perpendicular to the basal plane, and the e_2 axis passes through a vertex of the hexagon."} "c33" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 33 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 3333 component of the 4th order elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that the e_3 axis is perpendicular to the basal plane, and the e_2 axis passes through a vertex of the hexagon."} "c55" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 55 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1313 component of the 4th order elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that the e_3 axis is perpendicular to the basal plane, and the e_2 axis passes through a vertex of the hexagon."} "d-1-1" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 1-1 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 111111 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-6-6" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 1-2 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 222222 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-6-7" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 1-3 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 222112 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-6-8" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-2 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 222121 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-6-9" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-3 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 222332 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-6-10" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-4 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 222233 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-7-7" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 2-5 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 112112 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-8-9" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 3-3 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 121332 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-8-10" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 3-4 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 121233 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-9-9" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-16 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 332332 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-9-10" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 332233 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-10-10" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 233233 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-11-11" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 333333 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-11-12" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 333113 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-11-13" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 333131 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-12-12" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 113113 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-12-13" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 113131 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-13-13" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 131131 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-16-16" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 123123 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-16-17" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 123132 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-17-17" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 132132 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."} "d-17-18" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 16-17 component of the isothermal first strain gradient elasticty matrix in Voigt notation, which corresponds to the 132231 component of the 6th order first strain gradient elasticity tensor. The orthonormal basis used to express the tensor should be aligned such that e_1 and e_2 axis lie on the hexagonal plane of the crystal."}} "tag:staff@noreply.openkim.org,2014-05-21:property/elastic-constants-isothermal-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/elastic-constants-isothermal-cubic-crystal-npt" "property-title" "Isothermal elastic constants for a cubic crystal at constant temperature and stress" "property-description" "The three independent isothermal elastic constants c11, c12 and c44 for a cubic crystal at a constant given temperature and stress. (The elastic constants are the 2nd derivatives of the strain energy density with respect to strain.)" "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "c11" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 11 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1111 component of the 4th order elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "c12" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 12 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 1122 component of the 4th order elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "c44" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 44 component of the isothermal elasticty matrix in Voigt notation, which corresponds to the 2323 component of the 4th order elasticity tensor.  The orthonormal basis used to express the tensor should be aligned with the cubic 4-fold axes of the crystal."} "excess" {"type" "float" "has-unit" true "extent" [] "required" false "description" "Total square numerical asymmetry of the calculated elastic constants, in Voigt notation, \\sqrt{ \\sum_{i>j} (\\C_{ij} - \\C_{ji})^2 }"}} "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt" "property-title" "Enthalpy of Mixing versus Concentration for Substitutional Random Binary A-B Cubic Crystal Alloys under NPT Conditions" "property-description" "Enthalpy of mixing per atom versus concentration for a random solid solution binary alloy of species A and B at constant pressure and temperature. The enthalpy of mixing per atom is defined as the enthalpy of the binary alloy less the enthalpies of each species in the same crystal structure normalized by the number of atoms. This property is defined for the case where at zero concentration the crystal consists entirely of A atoms, and at concentration one, the crystal is entirely of species B. At each concentration the potential energy of the binary alloy is minimized." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type for both the crystal made of A atoms, the crystal made of B atoms, and the random alloy."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "A-species" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The element symbol of the A-type atom."} "A-a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The lattice constant of the A-type crystal."} "A-wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the A-type crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "B-species" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The element symbol of the B-type atom."} "B-a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The lattice constant of the B-type crystal."} "B-wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the B-type crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [":"] "required" false "description" "A vector of the conventional unit cell lattice constants of the cubic crystal at each concentration (the order of elements in this array must correspond to the order of the entries listed in 'concentration'). At the concentration corresponding to all A-type atoms, the value in this array should be identical to the value of the 'A-a' key; similarly, at the concentration corresponding to all B-type atoms, the value in this array should be identical to the value of the 'B-a' key."} "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 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>)."} "concentration" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "The fraction of lattice sites occupied by B atoms with the rest occupied by A atoms. For example, a concentration of 0 means all lattice sites are occupied by A atoms, and a concentration of 1 means all lattice sites are occupied by B atoms. The concentration must be in the range [0,1]."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "enthalpy-of-mixing" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Enthalpy of mixing per atom associated with the\n    corresponding concentration (the order of elements in this array must correspond to the order of the entries listed in 'concentration'). Enthalpy of mixing per atom is defined as H_mix = H_A+B - (N_A*H_A - N_B*H_B)/(N_A + N_B), where H_A+B is the average enthalpy of mixing per atom of the random alloy at a given concentration, H_A is the enthalpy of mixing per atom of the crystal when entirely made of A atoms, H_B is the enthalpy of mixing per atom of the crystal when entirely made of B atoms, N_A is the number of A atoms, N_B is the number of B atoms. The total number of atoms is N_A + N_B."} "crystal-is-stable" {"type" "bool" "has-unit" false "extent" [":"] "required" true "description" "If true, the crystal at the corresponding concentration is locally stable with respect to both macroscopic modes (Cauchy-Born stability) and microscopic modes (phonon stability). Local stability implies the existence of a barrier to reach other stable states.  The order of elements in this array must correspond to the order of the entries listed in 'concentration'."}} "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-nvt" {"property-id" "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-nvt" "property-title" "Enthalpy of Mixing versus Concentration for Substitutional Random Binary A-B Cubic Crystal Alloys under NVT Conditions" "property-description" "Enthalpy of mixing per atom versus concentration for a random solid solution binary alloy of species A and B at constant volume and temperature. The enthalpy of mixing per atom is defined as the enthalpy of the binary alloy less the enthalpies of each species in the same crystal structure normalized by the number of atoms. This property is defined for the case where at zero concentration the crystal consists entirely of A atoms, and at concentration one, the crystal is entirely of species B. At each concentration the potential energy of the binary alloy is minimized." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type for both the crystal made of A atoms, the crystal made of B atoms, and the random alloy."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "A-species" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The element symbol of the A-type atom."} "A-a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The lattice constant of the A-type crystal."} "A-wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the A-type crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "B-species" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The element symbol of the B-type atom."} "B-a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The lattice constant of the B-type crystal."} "B-wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the B-type crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of conventional unit cell lattice constants of the cubic crystal that are used at each concentration (the order of elements in this array must correspond to the order of the entries listed in 'concentration'). At the concentration corresponding to all A-type atoms, the value in this array should be identical to the value of the 'A-a' key; similarly, at the concentration corresponding to all B-type atoms, the value in this array should be identical to the value of the 'B-a' key."} "cauchy-stress" {"type" "float" "has-unit" true "extent" [":" 6] "required" false "description" "A two-dimensional array containing 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 crystal at each concentration.  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 six-dimensional vectors collected this key should be ordered so as to be consistent with the entries listed in 'concentration'."} "concentration" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "The fraction of lattice sites occupied by B atoms with the rest occupied by A atoms. For example, a concentration of 0 means all lattice sites are occupied by A atoms, and a concentration of 1 means all lattice sites are occupied by B atoms. The concentration must be in the range [0,1]."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "enthalpy-of-mixing" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Enthalpy of mixing per atom associated with the corresponding concentration (the order of elements in this array must correspond to the order of the entries listed in 'concentration'). Enthalpy of mixing per atom is defined as H_mix = H_A+B - (N_A*H_A - N_B*H_B)/(N_A + N_B), where H_A+B is the average enthalpy of mixing per atom of the random alloy at a given concentration, H_A is the enthalpy of mixing per atom of the crystal when entirely made of A atoms, H_B is the enthalpy of mixing per atom of the crystal when entirely made of B atoms, N_A is the number of A atoms, N_B is the number of B atoms. The total number of atoms is N_A + N_B."} "crystal-is-stable" {"type" "bool" "has-unit" false "extent" [":"] "required" true "description" "If true, the crystal at the corresponding concentration is locally stable with respect to both macroscopic modes (Cauchy-Born stability) and microscopic modes (phonon stability). Local stability implies the existence of a barrier to reach other stable states.  The order of elements in this array must correspond to the order of the entries listed in 'concentration'."}} "tag:staff@noreply.openkim.org,2015-05-26:property/extrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/extrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "property-title" "Relaxed extrinsic stacking fault energy for a monoatomic fcc crystal at a zero temperature and a given pressure" "property-description" "The extrinsic stacking fault (ESF) energy for a monoatomic fcc crystal at zero temperature and a specified pressure. The ESF corresponds to an ABC|BA|BC stacking, which can also be understood as a two-layer twin nucleus. Relaxation of the atomic coordinates is performed in the direction perpendicular to the fault plane." "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Zero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol of the fcc crystal material. This should contain only a single entry."} "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 crystal.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the ideal crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "extrinsic-stacking-fault-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The relaxed extrinsic stacking fault energy in units of energy per area."}} "tag:staff@noreply.openkim.org,2015-05-26:property/gamma-surface-relaxed-fcc-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/gamma-surface-relaxed-fcc-crystal-npt" "property-title" "The relaxed gamma surface created by rigid slip of a (111) plane on a grid of points defined by [112] and [-110] directions in a monoatomic fcc crystal at zero temperature and a given pressure" "property-description" "The relaxed energy-per-area versus all possible slips lying in the (111) lattice plane defines the Gamma surface. Due to periodicity of the crystal lattice, it suffices to sample a grid of points that span  a*sqrt(6)/2 and a*sqrt(2)/2  along the [112] and [-110] directions, respectively. This is achieved through a sequence of rigid displacements applied to one part of an fcc crystal relative to another on the (111) plane on a grid defined by the [112] and [-110] directions at zero temperature and a specified pressure. Following each slip displacement, a relaxation of the atomic coordinates is performed in the direction perpendicular to the slip plane to arrive at the energy-per-area." "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Zero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol of the fcc crystal material. This should contain only a single entry."} "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 crystal.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the ideal crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "fault-plane-shift-fraction-112" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "A list of relative displacements of the two crystal parts used to compute the gamma surface in the [112] direction. Each element corresponds to the relative displacement of the two crystal parts as a fraction of the the total displacement, a*sqrt(6)/2 in the [112] direction."} "fault-plane-shift-fraction-110" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "A list of relative displacements of the two crystal parts used to compute the gamma surface in the [-110] direction. Each element corresponds to the relative displacement of the two crystal parts as a fraction of the the total displacement, a*sqrt(2)/2 in the [-110] direction."} "gamma-surface" {"type" "float" "has-unit" true "extent" [":" ":"] "required" true "description" "The relaxed excess energy-per-area of the fault plane for a given relative displacement of the two crystal parts.  All of the elements in a given sub-array contained within this array correspond to a single fractional displacement in the [-110] direction, but different fractional displacements in the [112] direction.  That is, if each sub-array contained in this array is taken to be a column in a matrix, the rows of this matrix would correspond to the elements in 'fault-plane-shift-fraction-112' and its columns would correspond to the elements of 'fault-plane-shift-fraction-110'."}} "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-ideal-cubic-crystal" {"property-id" "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-ideal-cubic-crystal" "property-title" "Ideal symmetric tilt grain boundary energy for a cubic crystal" "property-description" "The unrelaxed energy of a grain boundary for a cubic bi-crystal characterized by a symmetric tilt axis and angle for zero applied loads." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "tilt-axis" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The crystallographic direction of the tilt axis.  Valid options are directions belonging to the following families: <001>, <110>, <111>, <112>."} "tilt-angle" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Total misorientation angle between the two grains.  Must be strictly greater than zero and strictly less than 180 degrees."} "interface-offset" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Details of the location of the grain boundary interface plane within the unit cells of the grains for crystals containing more than one basis atom.  Since there is no standard notation for this, it is specified as a free text field."} "minimum-atom-separation" {"type" "float" "has-unit" true "extent" [] "required" false "description" "The minimal atomic separation in the bi-crystal. This parameter is necessary for characterizing the grain boundary, since when computing a grain boundary energy it is conventional to prevent situations where a pair of atoms are too close together by removing one of them.  (Note that in such cases all removed atoms must be taken from the same grain.)  In situations where the minimum atom separation is unknown (e.g., experimental data), use the perfect crystal nearest neighbor distance."} "ideal-grain-boundary-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Unrelaxed grain boundary excess energy density (energy per unit area), i.e. the difference between the energy of the bi-crystal containing the symmetric tilt grain boundary structure and the perfect crystal per unit area of the interface."} "sigma" {"type" "int" "has-unit" false "extent" [] "required" false "description" "Sigma is the ratio of volume of the coincident-site lattice unit cell to the lattice unit cell volume."}} "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal" {"property-id" "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal" "property-title" "Relaxed symmetric tilt grain boundary energy for a cubic crystal" "property-description" "The relaxed energy of a grain boundary for a cubic bi-crystal characterized by a symmetric tilt axis and angle for zero applied loads." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "tilt-axis" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The crystallographic direction of the tilt axis.  Valid options are directions belonging to the following families: <001>, <110>, <111>, <112>."} "tilt-angle" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Total misorientation angle between the two grains.  Must be strictly greater than zero and strictly less than 180 degrees."} "interface-offset" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Details of the location of the grain boundary interface plane within the unit cells of the grains for crystals containing more than one basis atom.  Since there is no standard notation for this, it is specified as a free text field."} "minimum-atom-separation" {"type" "float" "has-unit" true "extent" [] "required" false "description" "The minimal atomic separation in the initial unrelaxed bi-crystal. This parameter is necessary for characterizing the grain boundary, since when computing a grain boundary energy it is conventional to prevent situations where a pair of of atoms are too close together by removing one of them. (Note that in such cases all removed atoms must be taken from the same grain.) In situations where the minimum atom separation is unknown (e.g., experimental data), use the perfect crystal nearest neighbor distance."} "relaxed-grain-boundary-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Relaxed grain boundary excess energy density (energy per unit area), i.e. the difference between the ground state energy of the bi-crystal containing the symmetric tilt grain boundary structure and the energy of an ideal crystal with the same number of atoms per unit area of the interface."} "relaxed-interface-positions" {"type" "file" "has-unit" false "extent" [] "required" false "description" "A file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle after relaxation, and super-cell periodicity data for the computed grain boundary."} "sigma" {"type" "int" "has-unit" false "extent" [] "required" false "description" "Sigma is the ratio of volume of the coincident-site lattice unit cell to the lattice unit cell volume."}} "tag:brunnels@noreply.openkim.org,2016-02-18:property/grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal" {"property-id" "tag:brunnels@noreply.openkim.org,2016-02-18:property/grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal" "property-title" "Relaxed symmetric tilt grain boundary energy versus tilt angle relation for a cubic crystal" "property-description" "The relaxed energy versus tilt angle relation of a grain boundary for a cubic bi-crystal characterized by a symmetric tilt axis and angle for zero applied loads." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "tilt-axis" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The crystallographic direction of the tilt axis.  Valid options are directions belonging to the following families: <001>, <110>, <111>, <112>."} "tilt-angle" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Vector of total misorientation angles between the two grains.  Each element must be between zero and 180 degrees. The order of the entries must correspond to the order of the entries in other vector key quantities as stated."} "interface-offset" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Vector of the details of the location of the grain boundary interface plane within the unit cells of the grains for crystals containing more than one basis atom.  Since there is no standard notation for this, it is specified as a free text field. The order of the entries must correspond to the order of the entries in 'tilt-angle'."} "minimum-atom-separation" {"type" "float" "has-unit" true "extent" [":"] "required" false "description" "Vector of the minimal atomic separation in the initial unrelaxed bi-crystals. This parameter is necessary for characterizing the grain boundary, since when computing a grain boundary energy it is conventional to prevent situations where a pair of of atoms are too close together by removing one of them. (Note that in such cases all removed atoms must be taken from the same grain.) In situations where the minimum atom separation is unknown (e.g., experimental data), use the perfect crystal nearest neighbor distance. The order of the entries must correspond to the order of the entries in 'tilt-angle'."} "relaxed-grain-boundary-energy" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Vector of relaxed grain boundary excess energy densities (energy per unit area), i.e. the difference between the ground state energy of the bi-crystal containing the symmetric tilt grain boundary structure and the energy of an ideal crystal with the same number of atoms per unit area of the interface. The order of the entries must correspond to the order of the entries in 'tilt-angle'."} "relaxed-interface-positions" {"type" "file" "has-unit" false "extent" [":"] "required" false "description" "A file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle after relaxation, and super-cell periodicity data for the computed grain boundary.  The order of listed files must correspond to the order of entries in 'tilt-angle'."} "sigma" {"type" "int" "has-unit" false "extent" [":"] "required" false "description" "Sigma is the ratio of volume of the coincident-site lattice unit cell to the lattice unit cell volume.  The order of the entries must correspond to the order of the entries in 'tilt-angle'."}} "tag:staff@noreply.openkim.org,2015-05-26:property/intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "property-title" "Relaxed intrinsic stacking fault energy for a monoatomic fcc crystal at zero temperature and a given pressure" "property-description" "The intrinsic stacking fault (ISF) energy for a monoatomic fcc crystal at zero temperature and a specified pressure. The ISF corresponds to a fault of the form ABC|BCA. Relaxation of the atomic coordinates is performed in the direction perpendicular to the fault plane." "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Zero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol of the fcc crystal material. This should contain only a single entry."} "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 crystal.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the ideal crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "intrinsic-stacking-fault-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The relaxed intrinsic stacking fault energy in units of energy per area."}} "tag:staff@noreply.openkim.org,2015-07-30:property/linear-thermal-expansion-coefficient-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-07-30:property/linear-thermal-expansion-coefficient-cubic-crystal-npt" "property-title" "Linear thermal expansion coefficient of a cubic crystal structure at given temperature and pressure" "property-description" "Linear thermal expansion coefficient of a cubic crystal structure at given temperature and pressure, calculated from (change-in-length)/(original-length)/(change-in-temperature)." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "linear-thermal-expansion-coefficient" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Linear thermal expansion coefficient."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."}} "tag:staff@noreply.openkim.org,2014-08-21:property/melting-temperature-constant-pressure-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-08-21:property/melting-temperature-constant-pressure-cubic-crystal" "property-title" "Melting temperature of a cubic crystal structure at a given hydrostatic stress" "property-description" "Melting temperature of a cubic crystal structure at a given hydrostatic stress.  This is the temperature at which the crystal and liquid are in thermal equilibrium." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type at initialization."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal at the melting temperature under the given hydrostatic conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the initial basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of Wyckoff sites (e.g. 4a, 2b) needed to generate the starting cubic crystal lattice.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-coordinates' and 'wyckoff-species'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the Wyckoff sites needed to generate the starting cubic crystal lattice, given as fractions of the crystal lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-multiplicity-and-letter' and 'wyckoff-species'."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the Wyckoff sites used to describe the starting cubic crystal structure.  The order of the entries must correspond to the order of the entries in 'wyckoff-coordinates' and 'wyckoff-multiplicity-and-letter'."} "melting-temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Melting temperature of the cubic equilibrium crystal structure at the specified hydrostatic stress state."} "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 system.  Does not descriminate between stress in the liquid and stress in the solid. The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."}} "tag:staff@noreply.openkim.org,2014-04-15:property/monovacancy-formation-energy-monoatomic-cubic-diamond" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/monovacancy-formation-energy-monoatomic-cubic-diamond" "property-title" "Formation energy of a monovacancy in a monoatomic cubic diamond crystal at zero absolute temperature" "property-description" "Unrelaxed and relaxed formation potential energies of a monovacancy in a monoatomic cubic diamond crystal with stress-free boundary conditions at zero absolute temperature." "species" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The element symbol of the atoms."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium (conventional) lattice constant of the perfect cubic diamond crystal (i.e. without the monovacancy introduced) at zero absolute temperature under zero stress conditions."} "unrelaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the initial unrelaxed configuration.  Corresponds to the initial guess used in the minimization."} "unrelaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the initial unrelaxed configuration."} "unrelaxed-formation-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Formation potential energy of the monovacancy in the unrelaxed configuration."} "relaxed-configuration-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" true "description" "The [x,y,z] coordinates of each particle in the relaxed configuration."} "relaxed-configuration-forces" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] components of the force on each particle in the relaxed configuration.  These should be zero.  The deviation is an indication of the accuracy of the relaxation."} "relaxed-formation-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Formation potential energy of the monovacancy in the relaxed configuration."}} "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-formation-free-energy-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-formation-free-energy-crystal-npt" "property-title" "Formation free energy of a neutral monovacancy in a general crystal at finite temperature and stress" "property-description" "Gibbs free energy of formation of a neutral monovacancy in a (possibly multispecies) infinite host crystal lattice at a specific temperature and stress state relative to a given infinite monoatomic reference lattice ('reservoir') at a possibly different temperature and stress state." "formation-free-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The Gibbs free energy of formation associated with extracting the 'host-removed-atom' from the host crystal at the specified temperature and stress and adding it to a reservoir crystal at a possibly different temperature and stress."} "reservoir-cohesive-free-energy" {"type" "float" "has-unit" true "extent" [] "required" false "description" "The cohesive free energy (negative of the potential energy per atom) of the reservoir crystal under the specified temperature and stress conditions."} "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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the host crystal type (e.g. fcc, bcc, diamond)."} "host-a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-b" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-alpha" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average angle between the host crystal unit cell vectors <b> and <c>. Must be strictly greater than zero and strictly less than 90 degrees."} "host-beta" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average angle between the host crystal unit cell vectors <a> and <c>. Must be strictly greater than zero and strictly less than 90 degrees."} "host-gamma" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average angle between the host crystal unit cell vectors <a> and <b>. Must be strictly greater than zero and strictly less than 90 degrees."} "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-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-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-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'."} "host-temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the host crystal."} "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]."} "reservoir-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the reservoir crystal type (e.g. fcc, bcc, diamond)."} "reservoir-a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-b" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-alpha" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average angle between the reservoir crystal unit cell vectors <b> and <c>.  Must be strictly greater than zero and strictly less than 90 degrees."} "reservoir-beta" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average angle between the reservoir crystal unit cell vectors <a> and <c>.  Must be strictly greater than zero and strictly less than 90 degrees."} "reservoir-gamma" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 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-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-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-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.  By convention, we take the reservoir to be monoatomic and to be of the same species as the atom removed to introduce the monovacancy."} "reservoir-temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the reservoir crystal."} "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]."}} "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "property-title" "Migration energy of neutral monovacancy at zero temperature and given stress state" "property-description" "The energy barrier that must be overcome to transition (at zero temperature and a given stress state) from the initial configuration, a relaxed infinite host crystal lattice with a neutral monovacancy (associated with a missing atom of type 'host-missing-atom-start'), to the final relaxed configuration, where the monovacancy has moved to one of the nearest neighbor lattice sites (which is originally occupied by an atom of type 'host-missing-atom-end')." "vacancy-migration-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The energy barrier that must be overcome to transition (at zero temperature and a given stress state) from the initial configuration, a relaxed infinite host crystal lattice with a neutral monovacancy (associated with a missing atom of type 'host-missing-atom-start'), to the final relaxed configuration, where the monovacancy has moved to one of the nearest neighbor lattice sites (which is originally occupied by an atom of type 'host-missing-atom-end')."} "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-missing-atom-start" {"type" "int" "has-unit" false "extent" [] "required" true "description" "The index of the Wyckoff site corresponding to the initially missing atom.  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-missing-atom-end" {"type" "int" "has-unit" false "extent" [] "required" true "description" "The index of the Wyckoff site corresponding to the missing atom after vacany migration.  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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the host crystal type (e.g. fcc, bcc, diamond)."} "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-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-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-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-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-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-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-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-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-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'."}} "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "property-title" "Volume change from relaxation of neighboring atoms around a neutral vacant atom site in a crystal at zero temperature and a given stress state" "property-description" "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." "relaxation-volume" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The 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-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-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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the host crystal type (e.g. fcc, bcc, diamond)."} "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-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-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-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-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-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-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-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-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-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'."}} "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "property-title" "Relaxed formation potential energy of a neutral monovacancy in a crystal at zero temperature and a given stress state" "property-description" "Relaxed 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." "relaxed-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, statically relaxing the host crystal, and adding this atom to the reservoir crystal at zero temperature."} "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."} "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-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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the host crystal type (e.g. fcc, bcc, diamond)."} "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-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-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-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-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-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-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-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-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-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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the reservoir crystal type (e.g. fcc, bcc, diamond)."} "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-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-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-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-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-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-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-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-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."} "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]."}} "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "property-title" "Unrelaxed formation potential energy of a neutral monovacancy in a crystal at zero temperature and a given stress state" "property-description" "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." "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."} "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."} "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-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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the host crystal type (e.g. fcc, bcc, diamond)."} "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-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-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-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-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-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-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-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-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-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-short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name describing the reservoir crystal type (e.g. fcc, bcc, diamond)."} "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-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-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-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-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-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-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-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-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."} "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]."}} "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-dos-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-dos-cubic-crystal-npt" "property-title" "Phonon dispersion density of states for a cubic crystal" "property-description" "Density of states of the phonon dispersion energies of a cubic crystal at given temperature and pressure." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "energy" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Energy of the wave, the dependent variable.  Must be same length as density-of-states."} "density-of-states" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "Density of states at a particular energy, the number of phonon modes at a particular wavelength. Same length as 'energy'."}} "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-relation-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-relation-cubic-crystal-npt" "property-title" "Single wave direction phonon dispersion relation for a cubic crystal" "property-description" "Phonon dispersion relation for a cubic crystal at a given temperature and pressure.  The dispersion relation is provided for a single wave direction.  It consists of multiple branches (three for a monoatomic crystal, more for crystals with more than one basis atom per unit cell)." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "wave-vector-direction" {"type" "float" "has-unit" true "extent" [3 ":"] "required" true "description" "Components of the incident wave wavevector with respect to the reciprocal lattice basis vectors."} "branch-label" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Label naming each branch, e.g. indicating whether it is longitudinal acoustic (LA), transverse acoustic (TA), longitudinal optical (LO), transverse optical (TO)."} "wave-number" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "The wave numbers of each of the k-points."} "response-frequency" {"type" "float" "has-unit" true "extent" [":" ":"] "required" true "description" "For each branch (first index of the array), the response frequencies (second index of array) corresponding to the wave numbers in the wave-number array."}} "tag:staff@noreply.openkim.org,2015-05-26:property/shear-stress-path-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/shear-stress-path-cubic-crystal" "property-title" "Shear strain and stability versus first Piola-Kirchhoff shear stress path of a cubic crystal" "property-description" "Shear strain and stability versus first Piola-Kirchhoff (nominal) shear stress path under stress control boundary conditions for a cubic crystal at zero absolute temperature.  The applied nominal shear stress is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Equilibrium conventional lattice constant of the reference (unsheared) cubic crystal at zero temperature under stress-free boundary conditions."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell for the reference stress-free crystal.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "shear-direction" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear stress direction given as a crystallographic direction consisting of three integers relative to the conventional crystal coordinate system."} "shear-plane-normal" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The shear stress plane normal given as a vector of Miller indices (three integers) relative to the conventional crystal coordinate system."} "nominal-shear-stress" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "A vector of nominal shear stress, tau, values, defined such that the first Piola-Kirchhoff stress tensor is P = tau * (s \\otimes n + n \\otimes s), where s is the unit vector associated with 'shear-stress-direction' and n is the unit vector associated with 'shear-plane-normal'."} "nominal-shear-strain" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "A vector of nominal shear strain, gamma, values work conjugate to the nominal shear stress, and defined as gamma = tr(P^T(F-I))/tau, where P^T is the transpose of the first Piola-Kirchhoff stress, tr() is the trace, and I is the 3D identity tensor."} "cauchy-born-stability" {"type" "bool" "has-unit" false "extent" [":"] "required" true "description" "A vector of boolean values indicating the Cauchy-Born stability, with respect to the conventional unit cell, of the stressed crystal.  Rigid rotation is not considered an instability in this definition."}} "tag:staff@noreply.openkim.org,2015-05-26:property/stacking-fault-relaxed-energy-curve-fcc-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/stacking-fault-relaxed-energy-curve-fcc-crystal-npt" "property-title" "Relaxed stacking energy per unit area curve for layer-by-layer rigid slip on {111}<112> in a monoatomic fcc crystal at zero temperature and a specified pressure" "property-description" "The energy-per-area versus slip curve associated with a deformation twinning process in which a sequence of faults is generated by sequentially rigidly displacing one part of a monoatomic fcc crystal relative to another on a {111} plane along a <112> direction at zero temperature and a specified pressure. The following sequence of structures is traversed by the curve: ideal crystal -> intrinsic stacking fault -> two-layer twin nucleus. Each energy is computed after performing relaxation of the atomic coordinates in the direction perpendicular to the fault plane." "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Zero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol of the fcc crystal material. This should contain only a single entry."} "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 crystal.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the ideal crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "fault-plane-shift-fraction" {"type" "float" "has-unit" false "extent" [":"] "required" true "description" "A list of relative displacements of the two crystal parts used to compute the stacking energy curve. Each element corresponds to the relative displacement of the two crystal parts as a fraction of the 1/6<112> partial dislocation Burgers vector. The range 0.0 to 1.0 corresponds to the path from the ideal crystal to the intrinstic stacking, and 1.0 to 2.0 corresponds to slipping one layer above from the intrinsic stacking fault to a two-layer twin nucleus."} "fault-plane-energy" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "The relaxed excess energy-per-area of the fault plane for a given relative displacement of the two crystal parts. The order of the energies must match the ordering in 'fault-plane-shift-fraction'."}} "tag:staff@noreply.openkim.org,2015-05-26:property/structure-2d-hexagonal-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/structure-2d-hexagonal-crystal-npt" "property-title" "Equilibrium two-dimensional layer hexagonal crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameter and basis atoms of a two-dimensional hexagonal crystalline layer at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the 2-d hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Thermal average length of unit cell vectors <a> and <b> (which are equal for this crystal structure). The two associated directions correspond to the first and second components of the entries of 'basis-atom-coordinates'. The lattice does not repeat in a third direction, but the basis vector <c> used to define out-of-plane atomic coordinates is taken to be orthogonal to <a> and <b> and equal in length to them. The triad (<a>,<b>,<c>) forms a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a> and <b>, the third basis vector, <c>, is taken to be orthogonal to <a> and <b> and equal in length to them, such that the triad (<a>,<b>,<c>) forms a right-handed system. If the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  The first two components of each basis atom must be between zero and one, inclusive of zero. The third component can be any real number, since it is normalized relative to an unrelated in-plane length, and may be positive or negative in order to accomodate the standard Wyckoff positions for layer groups."} "layer-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the layer group associated with the symmetry of the crystal (e.g. p6/mmm for graphene)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 2b is the only entry for graphene).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors and the third basis vector <c>, defined to be perpendicular to the two lattice vectors and equal in length to <a>, such that the triad (<a>,<b>,<c>) forms a right-handed system.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the 2-d crystal."} "cauchy-in-plane-stress" {"type" "float" "has-unit" true "extent" [3] "required" true "description" "The [xx,yy,xy] (i.e. [11,22,12]) components of the Cauchy in-plane stress (force-per-unit-length) acting on the periodic cell.  The orthonormal basis (<e_1>, <e_2>) used to express the stress should be such that e_1 is in the direction of <a>, and e_2 is in the direction of the vector product of <c> and <a> (<c> x <a>).  The form must be [d d 0] to maintain the symmetry."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "property-title" "Equilibrium cubic crystal structure at a given temperature and hydrostatic stress" "property-description" "Conventional lattice parameter and basis atom positions of a cubic crystal at a given temperature and hydrostatic pressure." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "property-title" "Equilibrium hexagonal crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameters of a hexagonal crystal at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the hexagonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vectors <a> and <b>.  The two associated directions must correspond to the first and second components of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  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_3 is in the direction of <c>, and e_2 is in the direction of (<c> x <a>).  The expected form should be [d d e 0 0 r]."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "property-title" "Equilibrium monoclinic crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameters and basis atom positions of a monoclinic crystal at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the monoclinic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <a>.  The associated direction must correspond to the first component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "b" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <b>.  The associated direction must correspond to the second component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "beta" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The angle between unit cell vectors <a> and <c> (which correspond to the first and second components of the entries of 'basis-atom-coordinates', respectively).  Must be strictly greater than zero and strictly less than 90 degrees."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  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 <b>, and e_3 is given by (<e_1> x <e_2>).  The expected form should be [d e f 0 r 0]."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "property-title" "Equilibrium orthorhombic crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameters and basis atom positions of a orthorhombic crystal at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the orthorhombic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <a>.  The associated direction must correspond to the first component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "b" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <b>.  The associated direction must correspond to the second component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  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 <b>, and e_3 is in the direction of <c>.  The expected form should be [d e f 0 0 0]."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "property-title" "Equilibrium rhombohedral crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameters of a rhombohedral crystal at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the rhombohedral crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the rhombohedral crystal."} "alpha" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The interior acute angles of the unit cell.  This corresponds to the angle between any pair of the lattice vectors <a>, <b>, and <c>.  Must be strictly greater than zero and strictly less than 90 degrees."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis (<e_1>,<e_2>,<e_3>) used to express the stress should be such that the vector <e_1>+<e_2>+<e_3> is in the direction of <a>+<b>+<c>. The expected form should be [d d d r r r]."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "property-title" "Equilibrium tetragonal crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameters and basis atom positions of a tetragonal crystal at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the tetragonal crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The length of the average unit cell vectors <a> and <b>.  The two associated directions must correspond to the first and second components of the entries of 'basis-atom-coordinates'.  The triad (<a>, <b>. <c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of the unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>, <b>. <c>) must form a right-handed system."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  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 <b>, and e_3 is in the direction of <c>.  The expected form should be [d d e 0 0 0]."}} "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "property-title" "Equilibrium triclinic crystal structure at a given temperature and stress state" "property-description" "Conventional lattice parameters and basis atom positions of a triclinic crystal at a given temperature and stress state." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the triclinic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <a>.  The associated direction must correspond to the first component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "b" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <b>.  The associated direction must correspond to the second component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average length of unit cell vector <c>.  The associated direction must correspond to the third component of the entries of 'basis-atom-coordinates'.  The triad (<a>,<b>,<c>) must form a right-handed system."} "alpha" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The angle between unit cell vectors <b> and <c> (which correspond to the second and third components of the entries of 'basis-atom-coordinates', respectively).  Must be strictly greater than zero and strictly less than 90 degrees."} "beta" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The angle between unit cell vectors <a> and <c> (which correspond to the first and third components of the entries of 'basis-atom-coordinates', respectively).  Must be strictly greater than zero and strictly less than 90 degrees."} "gamma" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The angle between unit cell vectors <a> and <b> (which correspond to the first and second components of the entries of 'basis-atom-coordinates', respectively).  Must be strictly greater than zero and strictly less than 90 degrees."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  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]."}} "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt" "property-title" "Surface energy broken bond fit model" "property-description" "Surface energy fit obtained by calculating the number of broken bonds created by cleaving a crystal at a given hydrostatic stress and temperature.  These are the prefactors associated with each term in the model." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "fit-c" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Constant offset term."} "fit-p1" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Fit parameter 1, the prefactor for the first term."} "fit-p2" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Fit parameter 2, the prefactor for the second term."} "fit-p3" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Fit parameter 3, the prefactor for the third term."} "fit-error-max" {"type" "float" "has-unit" false "extent" [] "required" true "description" "Maximum relative error of the fit given calculated values, given by max{ abs( (E_{fit} - E_{measured)/E_measured ) }."} "fit-error-range" {"type" "float" "has-unit" false "extent" [] "required" true "description" "Total average relative range of the error for the fit, \\sum{ |E_error / (E_max - E_min)| }/N, error given by E_{fit} - E_{measured}"}} "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt" "property-title" "Surface energy for a cubic crystal" "property-description" "A surface (free) energy of a cubic monoatomic crystal at a specified hydrostatic stress and temperature. If computed, this corresponds to the 'relaxed' surface energy found by performing an energy minimization. At zero temperature, the calculation is for the potential energy as opposed to the free energy." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "miller-indices" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The vector of Miller indices defining the crystal surface."} "termination" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Details of the surface termination for crystals containing more than one basis atom."} "step-structure-notation" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The surface step structure notation, e.g. w(h,k,l) x (hs,ks,ls) where (h,k,l) and (hs,ks,ls) are the Miller index of the the terrace and step planes, respectively.  w is the atomic width of the terrace. See 'Introduction to Surface Chemistry and Catalysis' by Gabor A. Somorjai, Yimin L"} "wood-notation" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The surface structure defined in Wood notation, e.g. (\\sqrt(2) x \\sqrt(2))R45 or in general (a x b)R\\theta.  This means that the adsorbates locations with respect to the substrate are given by R(\\theta)[a b] where R is a rotation matrix. See 'Introduction to Surface Chemistry and Catalysis' by Gabor A. Somorjai, Yimin L"} "surface-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The surface (free) energy density (energy per unit area). When obtained in a calculation, this is the (free) energy per area in the relaxed structure obtained by performing an energy minimization."} "reconstruction-description" {"type" "string" "has-unit" false "extent" [] "required" false "description" "A description of the observed reconstruction if one took place."} "relaxed-surface-positions" {"type" "float" "has-unit" true "extent" [":" 3] "required" false "description" "The [x,y,z] coordinates of each particle after relaxation."}} "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" {"property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" "property-title" "Ideal surface energy for a cubic crystal" "property-description" "The surface energy of a cubic crystal for a surface obtained from the ideal crystal structure by cleaving along a specified plane, possibly with specified step structure or adsorbates." "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Short name defining the cubic crystal type."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbols of the basis atoms.  The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Average equilibrium conventional lattice constant of the cubic crystal."} "basis-atom-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" true "description" "Fractional coordinates of the basis atoms in the conventional unit cell.  If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ].  All components of each basis atom should be between zero and one, inclusive of zero."} "space-group" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."} "wyckoff-species" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal.  The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."} "wyckoff-multiplicity-and-letter" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b).  Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."} "wyckoff-coordinates" {"type" "float" "has-unit" false "extent" [":" 3] "required" false "description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors.  The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."} "cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" false "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.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "miller-indices" {"type" "int" "has-unit" false "extent" [3] "required" true "description" "The vector of Miller indices defining the crystal surface."} "termination" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Details of the surface termination for crystals containing more than one basis atom."} "ideal-surface-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Unrelaxed surface energy density (energy per unit area), i.e. the energy per area of the structure obtained by cleaving the ideal crystal on the specified plane."} "step-structure-notation" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The surface step structure notation, e.g. w(h,k,l) x (hs,ks,ls) where (h,k,l) and (hs,ks,ls) are the Miller index of the the terrace and step planes, respectively.  w is the atomic width of the terrace. See 'Introduction to Surface Chemistry and Catalysis' by Gabor A. Somorjai, Yimin L"} "wood-notation" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The surface structure defined in Wood notation, e.g. (\\sqrt(2) x \\sqrt(2))R45 or in general (a x b)R\\theta.  This means that the adsorbates locations with respect to the substrate are given by R(\\theta)[a b] where R is a rotation matrix. See 'Introduction to Surface Chemistry and Catalysis' by Gabor A. Somorjai, Yimin L"}} "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-stacking-fault-relaxed-energy-fcc-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-stacking-fault-relaxed-energy-fcc-crystal-npt" "property-title" "Relaxed unstable stacking energy for a monoatomic fcc crystal at zero temperature and a given pressure" "property-description" "The relaxed unstable stacking energy (USE) for a monoatomic fcc crystal at zero temperature and a specified pressure. The USE corresponds to the energy barrier for rigidly slipping one-half of an infinite crystal relative to the other along a <112> direction (fcc partial dislocation direction). Relaxation of the atomic positions is performed perpendicular to the fault plane." "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Zero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol of the fcc crystal material. This should contain only a single entry."} "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 crystal.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the ideal crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "unstable-slip-fraction" {"type" "float" "has-unit" false "extent" [] "required" false "description" "The relative displacement in the 1/6<112> direction between the two crystal parts where the energy is maximum. The slip is normalized by the partial dislocation Burgers vector a0/sqrt(6). Therefore 'unstable-slip-fraction' must be between 0.0 and 1.0."} "unstable-stacking-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Relaxed unstable stacking energy in units of energy per area."}} "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-twinning-fault-relaxed-energy-fcc-crystal-npt" {"property-id" "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-twinning-fault-relaxed-energy-fcc-crystal-npt" "property-title" "Relaxed unstable twinning energy for a monoatomic fcc crystal at zero temperature and a given pressure" "property-description" "The relaxed unstable twinning energy (UTE) for a monoatomic fcc crystal at a zero temperature and a specified pressure. The UTE corresponds to the energy barrier for rigidly slipping one part of an infinite crystal on a {111} plane adjacent to a preexisting intrinsic stacking fault relative to the other part along a <112> direction (fcc partial dislocation direction). Relaxation of the atomic coordinates is performed perpendicular to the fault plane." "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Zero-temperature, equilibrium conventional lattice constant of the fcc crystal consistent with the specified pressure."} "species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "The element symbol of the fcc crystal material. This should contain only a single entry."} "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 crystal.  The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the ideal crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress."} "unstable-slip-fraction" {"type" "float" "has-unit" false "extent" [] "required" false "description" "The relative displacement in the 1/6<112> direction between the two crystal parts where the energy is maximum. The slip is normalized by the partial dislocation Burgers vector a0/sqrt(6). The slip is measured from an ideal fault-free structure. At a value of 1.0, an intrinsic stacking fault is formed. Therefore 'unstable-slip-fraction' must be between 1.0 and 2.0."} "unstable-twinning-energy" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Relaxed unstable twinning energy in units of energy per area."}} "tag:tadmor@noreply.openkim.org,2017-02-01:property/verification-check" {"property-id" "tag:tadmor@noreply.openkim.org,2017-02-01:property/verification-check" "property-title" "Universal verification check property" "property-description" "Verification checks are designed to explore basic model characteristics and conformance to the KIM API standard. Results from verification checks are reported in the standardized form defined in this property definition." "vc-name" {"type" "string" "has-unit" false "extent" [] "required" true "description" "A short name describing the verification check."} "vc-description" {"type" "string" "has-unit" false "extent" [] "required" true "description" "A short explanation of the intent of the verification check and what it does."} "vc-category" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The verification check category. There are three possibilities: `informational', `consistency', and `mandatory'. Informational verification checks provide useful information about the model that have no implications regarding its internal consistency. Consistency verification checks test for violations of internal consistency (e.g. the forces are not the negative gradient of the energy). Mandatory verification checks test for failures of a model to satisfy critical KIM API requirements or declared capabilities (such as supporting a specified species)."} "vc-grade-basis" {"type" "string" "has-unit" false "extent" [] "required" true "description" "Each verification check returns a grade indicating how well the test was passed.  The type of grade returned is defined by the vc-grade-basis. There are two options: `graded' and `passfail'. A `graded' verification check returns a letter grade `A', `B', `C', `D' or `F' (where `A' is best, and `F' indicated failure). A `passfail' verification check returns `P' for pass, or `F' for fail. In situations where the verification check could not be performed, a value of `N/A' (for not available) must be returned."} "vc-grade" {"type" "string" "has-unit" false "extent" [] "required" true "description" "The verification check grade as defined by vc-grade-basis."} "vc-files" {"type" "file" "has-unit" false "extent" [":"] "required" false "description" "A list of one or more files generated by the VC.  For example, these can be data files of results or graphic figures."} "vc-comment" {"type" "string" "has-unit" false "extent" [] "required" false "description" "Text generated by the verification check to accompany the grade and explain its meaning.  Additional information to explain or qualify the result can be included."}} "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" {"property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "property-title" "Equilibrium crystal structure at a given temperature and stress state" "property-description" "Equilibrium structure of a crystal at a given temperature and applied stress. The equilibrium structure is expressed as an AFLOW prototype label and its corresponding free parameters representing the average positions of the constituent atoms. Multiple instances of this property with different free parameters may be reported for a given AFLOW prototype label, representing different local stable or unstable equilibria. There is no guarantee that any instance of this property represents the state of minimum Helmholtz free energy of this system, not even when the configuration space is restricted to the specified crystal prototype label." "prototype-label" {"type" "string" "has-unit" false "extent" [] "required" true "description" "Prototype label (not including an enumeration suffix) as defined by the AFLOW standard (e.g. 'A_tI4_141_a') for the structure. It is expected that the alphabetically lowest of all equivalent labels is chosen."} "stoichiometric-species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "Element symbols corresponding to the atom types in the stoichiometric formula which appears at the start of the prototype label (e.g. ['Mo','S'] for the AB2 stoichiometric formula, means that the 'A' atom is 'Mo' and the 'B' atom is 'S' for the MoS_2 structure)."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average equilibrium 'a' lattice constant of the crystal structure as defined by the AFLOW standard. Relative values of other lattice parameters (if present) are given in the 'parameter-values' key."} "parameter-names" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Names of the parameters other than 'a', if present, corresponding to this AFLOW prototype. These can include lattice parameters from the set {'b/a','c/a','alpha','beta','gamma'} (for the conventional crystal structure defined by lattice parameters a, b, and c and angles alpha, beta, gamma), and coordinates of Wyckoff positions that have a degree of variability labeled as 'x*', 'y*' and 'z*' where the asterisk represents an integer as defined by the AFLOW standard."} "parameter-values" {"type" "float" "has-unit" false "extent" [":"] "required" false "description" "Equilibrium values for the parameters listed in 'parameter-names' corresponding to the average positions of the atoms. Note that all parameters are dimensionless."} "library-prototype-label" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The AFLOW library prototype, if any, matching the equilibrium structure. Prototypes in the AFLOW library are associated with common short names used by the materials community. The library prototype includes an integer enumeration suffix defined by the AFLOW standard when there are multiple parameter values associated with the structure (e.g. 'A_tI4_141_a-001' for 'betaSn'). Because these prototype labels are named according to their original material's conventional chemical formula, they may differ from the 'prototype-label' key, which is expected to be standardized to have the alphabetically lowest possible of all equivalent labels."} "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Commonly used name associated with the 'library-prototype-label' key according to the AFLOW prototype library (e.g. 'Face-Centered Cubic' or 'Molybdenite')."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "cell-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" true "description" "The [xx,yy,zz,yz,xz,xy] components of the prescribed symmetric Cauchy stress tensor. The numerical value of the stress tensor of a test result or reference data may be different due to tolerance, and can be checked by inspecting the output files of the test or the reference data description. The components should be expressed in the same coordinate system as the structure specified by prototype-label and parameter-values, with the orientation of lattice vectors defined in M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017)."} "coordinates-file" {"type" "file" "has-unit" false "extent" [] "required" false "description" "A file containing the average atomic configuration including information such as the species, x,y,z coordinates of each particle, and periodicity data."} "restart-file" {"type" "file" "has-unit" false "extent" [] "required" false "description" "A molecular dynamics restart file containing the instantaneous atomic configuration including information such as the species, x,y,z coordinates of each particle, and periodicity data, as well as velocities. The snapshot should be equilibrated at the prescribed stress and temperature."}} "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" {"property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "property-title" "Equilibrium crystal structure and binding potential energy at zero temperature and applied stress" "property-description" "Equilibrium structure and energy of a crystal at zero temperature and applied stress. The equilibrium structure is expressed as an AFLOW prototype label and its corresponding free parameters. The equilibrium may be stable or unstable (not reported in this property). Multiple instances of this property with different free parameters may be reported for a given AFLOW prototype label, representing different stable or unstable equilibria. There is no guarantee that any instance of this property is the ground state of this system, not even when the configuration space is restricted to the specified crystal prototype label.\n\n\n  The reported binding potential energy is the energy required to decompose the solid into its individual constituent particles isolated from each other. This is defined as the energy of the crystal less the energies of the isolated constituent particles. \n\n\n  Two values are reported, the `binding-potential-energy-per-atom` is the average energy per atom in the unit cell, the `binding-potential-energy-per-formula` is the energy per chemical formula, which reflects the relative ratio of elements in the primitive unit cell of the crystal. For a crystal containing a single chemical element (regardless of structure) this is the same as the `binding-potential-energy-per-atom`, e.g. for hcp Mg the chemical formula is Mg and the 'binding-potential-energy-per-formula' is per magnesium atom (even though the hcp primitive unit cell contains two atoms). For compounds the 'binding-potential-energy-per-formula' will depend on the stoichiometric formula, e.g. for MoS_2 (AB2-type compound) the energy is per MoS_2 unit (i.e. 3 times larger than the `binding-potential-energy-per-atom` value). The reported energies are actual energies (not the negative of the energy as commonly reported), therefore these values will be negative for a crystal that is more stable than its isolated constituents." "prototype-label" {"type" "string" "has-unit" false "extent" [] "required" true "description" "Prototype label (not including an enumeration suffix) as defined by the AFLOW standard (e.g. 'A_tI4_141_a') for the structure. It is expected that the alphabetically lowest of all equivalent labels is chosen."} "stoichiometric-species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "Element symbols corresponding to the atom types in the stoichiometric formula which appears at the start of the prototype label (e.g. ['Mo','S'] for the AB2 stoichiometric formula, means that the 'A' atom is 'Mo' and the 'B' atom is 'S' for the MoS_2 structure)."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The equilibrium 'a' lattice constant of the crystal structure as defined by the AFLOW standard. Relative values of other lattice parameters (if present) are given in the 'parameter-values' key."} "parameter-names" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Names of the parameters other than 'a', if present, corresponding to this AFLOW prototype. These can include lattice parameters from the set {'b/a','c/a','alpha','beta','gamma'} (for the conventional crystal structure defined by lattice parameters a, b, and c and angles alpha, beta, gamma), and coordinates of Wyckoff positions that have a degree of variability labeled as 'x*', 'y*' and 'z*' where the asterisk represents an integer as defined by the AFLOW standard."} "parameter-values" {"type" "float" "has-unit" false "extent" [":"] "required" false "description" "Equilibrium values for the parameters listed in 'parameter-names'. Note that all parameters are dimensionless."} "library-prototype-label" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The AFLOW library prototype, if any, matching the equilibrium structure. Prototypes in the AFLOW library are associated with common short names used by the materials community. The library prototype includes an integer enumeration suffix defined by the AFLOW standard when there are multiple parameter values associated with the structure (e.g. 'A_tI4_141_a-001' for 'betaSn'). Because these prototype labels are named according to their original material's conventional chemical formula, they may differ from the 'prototype-label' key, which is expected to be standardized to have the alphabetically lowest possible of all equivalent labels."} "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Commonly used name associated with the 'library-prototype-label' key according to the AFLOW prototype library (e.g. 'Face-Centered Cubic' or 'Molybdenite')."} "binding-potential-energy-per-atom" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Binding potential energy per atom of the crystal defined as follows: \\Delta \\bar{V}_{atom} = ( V(A_{N_A}B_{N_B}...) - [N_A V_{isolated}(A) + N_B V_{isolated}(B) + ...] )/(N_A + N_B ...), where \\Delta \\bar{V}_{atom} is the binding energy per atom, V(A_{N_A}B_{N_B}...) is the energy of (any) unit cell, V_{isolated}(X) is the energy of an isolated particle of species X, and N_X is the number of atoms of species X in the (same) unit cell."} "binding-potential-energy-per-formula" {"type" "float" "has-unit" true "extent" [] "required" true "description" "This variable has the same definition as 'binding-potential-energy-per-atom' except that the energy is normalized per chemical formula instead of per atom, i.e. \\Delta \\bar{V}_{formula} = \\Delta \\bar{V}_{atom} N_{formula}, where N_{formula} is the number of atoms in the reduced stoichiometric formula, i.e. the sum of indices in the first section of the prototype-label."} "coordinates-file" {"type" "file" "has-unit" false "extent" [] "required" false "description" "A file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle, and periodicity data."}} "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" {"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "property-title" "Isothermal bulk modulus of a crystal at a given temperature and stress state" "property-description" "Isothermal bulk modulus of a crystal at a given temperature and stress state. The bulk modulus is defined as the ratio of an infinitesimal increase in the pressure p to the resulting relative decrease of the volume, or dilatation e (where e is the trace of the infinitesimal strain tensor) at a given reference state. The structure of the crystal is expressed as an AFLOW prototype label and its corresponding free parameters representing the average positions of the constituent atoms." "prototype-label" {"type" "string" "has-unit" false "extent" [] "required" true "description" "Prototype label (not including an enumeration suffix) as defined by the AFLOW standard (e.g. 'A_tI4_141_a') for the structure. It is expected that the alphabetically lowest of all equivalent labels is chosen."} "stoichiometric-species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "Element symbols corresponding to the atom types in the stoichiometric formula which appears at the start of the prototype label (e.g. ['Mo','S'] for the AB2 stoichiometric formula, means that the 'A' atom is 'Mo' and the 'B' atom is 'S' for the MoS_2 structure)."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 'a' lattice constant of the crystal structure as defined by the AFLOW standard. Relative values of other lattice parameters (if present) are given in the 'parameter-values' key."} "parameter-names" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Names of the parameters other than 'a', if present, corresponding to this AFLOW prototype. These can include lattice parameters from the set {'b/a','c/a','alpha','beta','gamma'} (for the conventional crystal structure defined by lattice parameters a, b, and c and angles alpha, beta, gamma), and coordinates of Wyckoff positions that have a degree of variability labeled as 'x*', 'y*' and 'z*' where the asterisk represents an integer as defined by the AFLOW standard."} "parameter-values" {"type" "float" "has-unit" false "extent" [":"] "required" false "description" "Values for the parameters listed in 'parameter-names' corresponding to the average positions of the atoms. Note that all parameters are dimensionless."} "library-prototype-label" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The AFLOW library prototype, if any, matching the structure. Prototypes in the AFLOW library are associated with common short names used by the materials community. The library prototype includes an integer enumeration suffix defined by the AFLOW standard when there are multiple parameter values associated with the structure (e.g. 'A_tI4_141_a-001' for 'betaSn'). Because these prototype labels are named according to their original material's conventional chemical formula, they may differ from the 'prototype-label' key, which is expected to be standardized to have the alphabetically lowest possible of all equivalent labels."} "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Commonly used name associated with the 'library-prototype-label' key according to the AFLOW prototype library (e.g. 'Face-Centered Cubic' or 'Molybdenite')."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "cell-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" true "description" "The [xx,yy,zz,yz,xz,xy] components of the symmetric Cauchy stress tensor at the reference configuration at which the bulk modulus is evaluated. The components should be expressed in the same coordinate system as the structure specified by prototype-label and parameter-values, with the orientation of lattice vectors defined in M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017)."} "isothermal-bulk-modulus" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Isothermal bulk modulus of the crystal at the specified temperature and stress state."} "coordinates-file" {"type" "file" "has-unit" false "extent" [] "required" false "description" "A file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle, and periodicity data."} "crystal-genome-source-structure-id" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The identifier (ID) of the Crystal Genome (CG) structure for which the property (test result and instance) containing this key was computed. The ID points to an archived CG structure (test result and instance) and has the following format: '[KIM test result uuid]:[instance-id]', e.g., 'TE_258644009221_002-and-MO_751354403791_005-1715722494-tr:2'."}} "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" {"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "property-title" "Isothermal elastic constants of a crystal at a given temperature and stress state" "property-description" "The independent isothermal elastic constants of a crystal at a given temperature and stress state. The elastic constants are defined as the 2nd derivatives of the strain energy density with respect to the infinitesimal strain tensor. The structure of the crystal is expressed as an AFLOW prototype label and its corresponding free parameters representing the average positions of the constituent atoms." "prototype-label" {"type" "string" "has-unit" false "extent" [] "required" true "description" "Prototype label (not including an enumeration suffix) as defined by the AFLOW standard (e.g. 'A_tI4_141_a') for the structure. It is expected that the alphabetically lowest of all equivalent labels is chosen."} "stoichiometric-species" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "Element symbols corresponding to the atom types in the stoichiometric formula which appears at the start of the prototype label (e.g. ['Mo','S'] for the AB2 stoichiometric formula, means that the 'A' atom is 'Mo' and the 'B' atom is 'S' for the MoS_2 structure)."} "a" {"type" "float" "has-unit" true "extent" [] "required" true "description" "The average 'a' lattice constant of the crystal structure as defined by the AFLOW standard. Relative values of other lattice parameters (if present) are given in the 'parameter-values' key."} "parameter-names" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Names of the parameters other than 'a', if present, corresponding to this AFLOW prototype. These can include lattice parameters from the set {'b/a','c/a','alpha','beta','gamma'} (for the conventional crystal structure defined by lattice parameters a, b, and c and angles alpha, beta, gamma), and coordinates of Wyckoff positions that have a degree of variability labeled as 'x*', 'y*' and 'z*' where the asterisk represents an integer as defined by the AFLOW standard."} "parameter-values" {"type" "float" "has-unit" false "extent" [":"] "required" false "description" "Values for the parameters listed in 'parameter-names' corresponding to the average positions of the atoms. Note that all parameters are dimensionless."} "library-prototype-label" {"type" "string" "has-unit" false "extent" [] "required" false "description" "The AFLOW library prototype, if any, matching the structure. Prototypes in the AFLOW library are associated with common short names used by the materials community. The library prototype includes an integer enumeration suffix defined by the AFLOW standard when there are multiple parameter values associated with the structure (e.g. 'A_tI4_141_a-001' for 'betaSn'). Because these prototype labels are named according to their original material's conventional chemical formula, they may differ from the 'prototype-label' key, which is expected to be standardized to have the alphabetically lowest possible of all equivalent labels."} "short-name" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "Commonly used name associated with the 'library-prototype-label' key according to the AFLOW prototype library (e.g. 'Face-Centered Cubic' or 'Molybdenite')."} "temperature" {"type" "float" "has-unit" true "extent" [] "required" true "description" "Temperature of the crystal."} "cell-cauchy-stress" {"type" "float" "has-unit" true "extent" [6] "required" true "description" "The [xx,yy,zz,yz,xz,xy] components of the symmetric Cauchy stress tensor at the reference configuration at which the elasticity tensor is evaluated. The components should be expressed in the same coordinate system as the structure specified by prototype-label and parameter-values, with the orientation of lattice vectors defined in M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017)."} "elastic-constants-names" {"type" "string" "has-unit" false "extent" [":"] "required" true "description" "Names of the unique elastic constants of the crystal system to which the crystal belongs. They are expressed in Voigt notation with the order [xx,yy,zz,yz,xz,xy]. The components should be expressed in the same coordinate system as the structure specified by the prototype-label and parameter-values, with the orientation of lattice vectors defined in M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017)."} "elastic-constants-values" {"type" "float" "has-unit" true "extent" [":"] "required" true "description" "Values for the elastic tensor components listed in 'elastic-constants-names'."} "elasticity-matrix" {"type" "float" "has-unit" true "extent" [6 6] "required" true "description" "The elasticity matrix in Voigt notation with the order [xx,yy,zz,yz,xz,xy]. It is guaranteed to obey the symmetry of the described crystal. If the elastic constants were not computed or measured using a procedure that is inherently symmetry reduced, this is computed from 'elasticity-matrix-raw' by algebraically correcting to enforce the crystal symmetry."} "elasticity-matrix-raw" {"type" "float" "has-unit" true "extent" [6 6] "required" false "description" "The elasticity matrix in Voigt notation with the order [xx,yy,zz,yz,xz,xy]. This is provided if the elastic constants were computed or measured in a non-symmetry-reduced fashion. Due to numerical or experimental errors, this matrix may not satisfy expected symmetries exactly. Symmetrized results are provided in 'elasticity-matrix'."} "distance-to-isotropy" {"type" "float" "has-unit" false "extent" [] "required" false "description" "The distance between the elasticity tensor to the nearest matrix of elastic constants for an isotropic material expressed in the log Euclidean metric. See Morin, L et al., J. Elast., 138, 221 (2020)."} "coordinates-file" {"type" "file" "has-unit" false "extent" [] "required" false "description" "A file containing the atomic configuration including information such as the species, x,y,z coordinates of each particle, and periodicity data."} "crystal-genome-source-structure-id" {"type" "string" "has-unit" false "extent" [":"] "required" false "description" "The identifier (ID) of the Crystal Genome (CG) structure for which the property (test result and instance) containing this key was computed. The ID points to an archived CG structure (test result and instance) and has the following format: '[KIM test result uuid]:[instance-id]', e.g., 'TE_258644009221_002-and-MO_751354403791_005-1715722494-tr:2'."}}} {"atomic-mass" "tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass" "bulk-modulus-isothermal-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt" "bulk-modulus-isothermal-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-hexagonal-crystal-npt" "cohesive-energy-lattice-invariant-shear-path-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-path-cubic-crystal" "cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal" "cohesive-energy-relation-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" "cohesive-energy-shear-stress-path-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-shear-stress-path-cubic-crystal" "cohesive-free-energy-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-cubic-crystal" "cohesive-free-energy-hexagonal-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "cohesive-potential-energy-2d-hexagonal-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-potential-energy-2d-hexagonal-crystal" "cohesive-potential-energy-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "cohesive-potential-energy-hexagonal-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "configuration-cluster-fixed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-fixed" "configuration-cluster-relaxed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed" "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" "configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed" "configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed" "configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-relaxed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-relaxed" "configuration-periodic-2d-cell-fixed-particles-fixed" "tag:staff@noreply.openkim.org,2015-10-12:property/configuration-periodic-2d-cell-fixed-particles-fixed" "dislocation-core-energy-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2021-02-24:property/dislocation-core-energy-cubic-crystal-npt" "elastic-constants-first-strain-gradient-isothermal-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-cubic-crystal-npt" "elastic-constants-first-strain-gradient-isothermal-monoatomic-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-monoatomic-hexagonal-crystal-npt" "elastic-constants-isothermal-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/elastic-constants-isothermal-cubic-crystal-npt" "enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt" "enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-nvt" "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-nvt" "extrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/extrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "gamma-surface-relaxed-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/gamma-surface-relaxed-fcc-crystal-npt" "grain-boundary-symmetric-tilt-energy-ideal-cubic-crystal" "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-ideal-cubic-crystal" "grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal" "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal" "grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal" "tag:brunnels@noreply.openkim.org,2016-02-18:property/grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal" "intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "linear-thermal-expansion-coefficient-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-30:property/linear-thermal-expansion-coefficient-cubic-crystal-npt" "melting-temperature-constant-pressure-cubic-crystal" "tag:staff@noreply.openkim.org,2014-08-21:property/melting-temperature-constant-pressure-cubic-crystal" "monovacancy-formation-energy-monoatomic-cubic-diamond" "tag:staff@noreply.openkim.org,2014-04-15:property/monovacancy-formation-energy-monoatomic-cubic-diamond" "monovacancy-neutral-formation-free-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-formation-free-energy-crystal-npt" "monovacancy-neutral-migration-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "monovacancy-neutral-relaxation-volume-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "phonon-dispersion-dos-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-dos-cubic-crystal-npt" "phonon-dispersion-relation-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-relation-cubic-crystal-npt" "shear-stress-path-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/shear-stress-path-cubic-crystal" "stacking-fault-relaxed-energy-curve-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/stacking-fault-relaxed-energy-curve-fcc-crystal-npt" "structure-2d-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/structure-2d-hexagonal-crystal-npt" "structure-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "structure-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "structure-monoclinic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "structure-orthorhombic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "structure-rhombohedral-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "structure-tetragonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "structure-triclinic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "surface-energy-broken-bond-fit-cubic-bravais-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt" "surface-energy-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt" "surface-energy-ideal-cubic-crystal" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" "unstable-stacking-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-stacking-fault-relaxed-energy-fcc-crystal-npt" "unstable-twinning-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-twinning-fault-relaxed-energy-fcc-crystal-npt" "verification-check" "tag:tadmor@noreply.openkim.org,2017-02-01:property/verification-check" "crystal-structure-npt" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "binding-energy-crystal" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "bulk-modulus-isothermal-npt" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "elastic-constants-isothermal-npt" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt"} {"tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass" "atomic-mass" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt" "bulk-modulus-isothermal-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-hexagonal-crystal-npt" "bulk-modulus-isothermal-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-path-cubic-crystal" "cohesive-energy-lattice-invariant-shear-path-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal" "cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" "cohesive-energy-relation-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-shear-stress-path-cubic-crystal" "cohesive-energy-shear-stress-path-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-cubic-crystal" "cohesive-free-energy-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "cohesive-free-energy-hexagonal-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-potential-energy-2d-hexagonal-crystal" "cohesive-potential-energy-2d-hexagonal-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "cohesive-potential-energy-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "cohesive-potential-energy-hexagonal-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-fixed" "configuration-cluster-fixed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed" "configuration-cluster-relaxed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" "configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed" "configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed" "configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-relaxed" "configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-relaxed" "tag:staff@noreply.openkim.org,2015-10-12:property/configuration-periodic-2d-cell-fixed-particles-fixed" "configuration-periodic-2d-cell-fixed-particles-fixed" "tag:staff@noreply.openkim.org,2021-02-24:property/dislocation-core-energy-cubic-crystal-npt" "dislocation-core-energy-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-cubic-crystal-npt" "elastic-constants-first-strain-gradient-isothermal-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2016-05-24:property/elastic-constants-first-strain-gradient-isothermal-monoatomic-hexagonal-crystal-npt" "elastic-constants-first-strain-gradient-isothermal-monoatomic-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/elastic-constants-isothermal-cubic-crystal-npt" "elastic-constants-isothermal-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt" "enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2017-07-31:property/enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-nvt" "enthalpy-of-mixing-curve-substitutional-binary-cubic-crystal-nvt" "tag:staff@noreply.openkim.org,2015-05-26:property/extrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "extrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/gamma-surface-relaxed-fcc-crystal-npt" "gamma-surface-relaxed-fcc-crystal-npt" "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-ideal-cubic-crystal" "grain-boundary-symmetric-tilt-energy-ideal-cubic-crystal" "tag:brunnels@noreply.openkim.org,2016-01-23:property/grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal" "grain-boundary-symmetric-tilt-energy-relaxed-cubic-crystal" "tag:brunnels@noreply.openkim.org,2016-02-18:property/grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal" "grain-boundary-symmetric-tilt-energy-relaxed-relation-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "intrinsic-stacking-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-30:property/linear-thermal-expansion-coefficient-cubic-crystal-npt" "linear-thermal-expansion-coefficient-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-08-21:property/melting-temperature-constant-pressure-cubic-crystal" "melting-temperature-constant-pressure-cubic-crystal" "tag:staff@noreply.openkim.org,2014-04-15:property/monovacancy-formation-energy-monoatomic-cubic-diamond" "monovacancy-formation-energy-monoatomic-cubic-diamond" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-formation-free-energy-crystal-npt" "monovacancy-neutral-formation-free-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "monovacancy-neutral-migration-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "monovacancy-neutral-relaxation-volume-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-dos-cubic-crystal-npt" "phonon-dispersion-dos-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/phonon-dispersion-relation-cubic-crystal-npt" "phonon-dispersion-relation-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/shear-stress-path-cubic-crystal" "shear-stress-path-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/stacking-fault-relaxed-energy-curve-fcc-crystal-npt" "stacking-fault-relaxed-energy-curve-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/structure-2d-hexagonal-crystal-npt" "structure-2d-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "structure-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "structure-hexagonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "structure-monoclinic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "structure-orthorhombic-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "structure-rhombohedral-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "structure-tetragonal-crystal-npt" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "structure-triclinic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt" "surface-energy-broken-bond-fit-cubic-bravais-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt" "surface-energy-cubic-crystal-npt" "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" "surface-energy-ideal-cubic-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-stacking-fault-relaxed-energy-fcc-crystal-npt" "unstable-stacking-fault-relaxed-energy-fcc-crystal-npt" "tag:staff@noreply.openkim.org,2015-05-26:property/unstable-twinning-fault-relaxed-energy-fcc-crystal-npt" "unstable-twinning-fault-relaxed-energy-fcc-crystal-npt" "tag:tadmor@noreply.openkim.org,2017-02-01:property/verification-check" "verification-check" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "crystal-structure-npt" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "binding-energy-crystal" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "bulk-modulus-isothermal-npt" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "elastic-constants-isothermal-npt"}]