[ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.5094459570277803 "source-unit" "eV" "source-std-uncert-value" 1.7320360257166743e-05 "si-unit" "kg m^2 / s^2" "si-value" 2.418399042635677e-19 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "host-b" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "host-c" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "host-alpha" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "host-beta" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "host-gamma" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.91041824294346 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" 6.265180738011346e-19 } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "reservoir-a" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "reservoir-b" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "reservoir-c" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.2462193761868507 "source-unit" "eV" "source-std-uncert-value" 9.421586277663012e-05 "si-unit" "kg m^2 / s^2" "si-value" 1.996663565364628e-19 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "host-b" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "host-c" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "host-alpha" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "host-beta" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "host-gamma" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.91041824294346 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" 6.265180738011346e-19 } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "reservoir-a" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "reservoir-b" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "reservoir-c" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.082189572582827 "source-unit" "angstrom^3" "source-std-uncert-value" 0.011489520714218751 "si-unit" "m^3" "si-value" 8.082189572582827e-30 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "host-b" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "host-c" { "source-value" 3.884858903288844 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.884858903288844e-10 } "host-alpha" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "host-beta" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "host-gamma" { "source-value" 90.0 "source-unit" "degree" "si-unit" "radian" "si-value" 1.570796326794897 } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } } ]