[ { "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" 1.8900836477655971 "source-unit" "eV" "source-std-uncert-value" 4.700412318925462e-06 "si-unit" "kg m^2 / s^2" "si-value" 3.028247856755526e-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" [ "bcc" ] } "host-a" { "source-value" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-10 } "host-b" { "source-value" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-10 } "host-c" { "source-value" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.316000049480649 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" 6.914994431620739e-19 } "reservoir-short-name" { "source-value" [ "bcc" ] } "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" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-10 } "reservoir-b" { "source-value" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-10 } "reservoir-c" { "source-value" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 1.7034892339773497 "source-unit" "eV" "source-std-uncert-value" 0.00019256288182866203 "si-unit" "kg m^2 / s^2" "si-value" 2.729290646949068e-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" [ "bcc" ] } "host-a" { "source-value" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-10 } "host-b" { "source-value" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-10 } "host-c" { "source-value" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.316000049480649 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" 6.914994431620739e-19 } "reservoir-short-name" { "source-value" [ "bcc" ] } "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" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-10 } "reservoir-b" { "source-value" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-10 } "reservoir-c" { "source-value" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.1362197547682307 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0030058906194336053 "si-unit" "m^3" "si-value" 2.136219754768231e-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" [ "bcc" ] } "host-a" { "source-value" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-10 } "host-b" { "source-value" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-10 } "host-c" { "source-value" 2.8664999604225163 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.866499960422516e-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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]