[ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.2378155432050364 "source-unit" "eV" "source-std-uncert-value" 0.0014425850140407093 "si-unit" "kg m^2 / s^2" "si-value" 1.983199140525127e-19 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "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-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.9133538724272507 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.913353872427251e-10 } "host-b" { "source-value" 2.9133538724272507 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.913353872427251e-10 } "host-c" { "source-value" 4.757486951738803 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.757486951738804e-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" 120.00000000000001 "source-unit" "degree" "si-unit" "radian" "si-value" 2.094395102393196 } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } { "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" 1.9786472105495985 "source-unit" "eV" "source-std-uncert-value" 0.0005070376257272358 "si-unit" "kg m^2 / s^2" "si-value" 3.170142327671845e-19 } "host-removed-atom" { "source-value" 1 } "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-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.9133538724272507 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.913353872427251e-10 } "host-b" { "source-value" 2.9133538724272507 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.913353872427251e-10 } "host-c" { "source-value" 4.757486951738803 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.757486951738804e-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" 120.00000000000001 "source-unit" "degree" "si-unit" "radian" "si-value" 2.094395102393196 } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.66913974893999 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.549166977663228e-18 } "reservoir-short-name" { "source-value" [ "hcp" ] } "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" 2.9133538724272507 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.913353872427251e-10 } "reservoir-b" { "source-value" 2.9133538724272507 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.913353872427251e-10 } "reservoir-c" { "source-value" 4.757486951738803 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.757486951738804e-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" 120.00000000000001 "source-unit" "degree" "si-unit" "radian" "si-value" 2.094395102393196 } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } ]