[ { "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" 2.2431203541354994 "source-unit" "eV" "source-std-uncert-value" 9.941589269146838e-06 "si-unit" "kg m^2 / s^2" "si-value" 3.593875018645702e-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" [ "hcp" ] } "host-a" { "source-value" 3.199999981373553 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.199999981373553e-10 } "host-b" { "source-value" 3.1999999813735527 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.199999981373553e-10 } "host-c" { "source-value" 5.225578087520586 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.225578087520586e-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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.3600000000573 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" 1.01898433923318e-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" 3.199999981373553 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.199999981373553e-10 } "reservoir-b" { "source-value" 3.1999999813735527 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.199999981373553e-10 } "reservoir-c" { "source-value" 5.225578087520586 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.225578087520586e-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" [ "Zr" ] } } { "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" -2.227239284247213 "source-unit" "eV" "source-std-uncert-value" 1.768412272885775 "si-unit" "kg m^2 / s^2" "si-value" -3.568430739547768e-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" [ "hcp" ] } "host-a" { "source-value" 3.199999981373553 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.199999981373553e-10 } "host-b" { "source-value" 3.1999999813735527 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.199999981373553e-10 } "host-c" { "source-value" 5.225578087520586 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.225578087520586e-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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.3600000000573 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" 1.01898433923318e-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" 3.199999981373553 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.199999981373553e-10 } "reservoir-b" { "source-value" 3.1999999813735527 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.199999981373553e-10 } "reservoir-c" { "source-value" 5.225578087520586 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.225578087520586e-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" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 13.690025104770317 "source-unit" "angstrom^3" "source-std-uncert-value" 2.4207656240270072 "si-unit" "m^3" "si-value" 1.369002510477032e-29 } "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" [ "hcp" ] } "host-a" { "source-value" 3.199999981373553 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.199999981373553e-10 } "host-b" { "source-value" 3.1999999813735527 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.199999981373553e-10 } "host-c" { "source-value" 5.225578087520586 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.225578087520586e-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" [ "Zr" ] } } ]