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"tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-b" { "si-unit" "m" "source-unit" "angstrom" "si-value" 2.86649985611e-10 "source-value" 2.86649985611 } "host-alpha" { "si-unit" "radian" "source-unit" "degree" "si-value" 1.570796326794897 "source-value" 90.0 } "reservoir-a" { "si-unit" "m" "source-unit" "angstrom" "si-value" 2.86649985611e-10 "source-value" 2.86649985611 } "unrelaxed-formation-potential-energy" { "si-unit" "kg m^2 / s^2" "source-unit" "eV" "si-value" 3.311063799922824e-19 "source-std-uncert-value" 7.454797469127417e-06 "source-value" 2.066603492356871 } } { "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-cauchy-stress" { "si-unit" "kg / m s^2" "source-unit" "GPa" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-value" [ 0 0 0 0 0 0 ] } 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"si-value" 3.159328218062887e-19 "source-std-uncert-value" 6.151894720968748e-05 "source-value" 1.9718975904712774 } "host-removed-atom" { "source-value" 1 } "reservoir-cauchy-stress" { "si-unit" "kg / m s^2" "source-unit" "GPa" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "reservoir-cohesive-potential-energy" { "si-unit" "kg m^2 / s^2" "source-unit" "eV" "si-value" 6.914994342685075e-19 "source-value" 4.316000029530788 } "host-beta" { "si-unit" "radian" "source-unit" "degree" "si-value" 1.570796326794897 "source-value" 90.0 } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } "host-short-name" { "source-value" [ "bcc" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-c" { "si-unit" "m" "source-unit" "angstrom" "si-value" 2.86649985611e-10 "source-value" 2.86649985611 } "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-b" { "si-unit" "m" "source-unit" "angstrom" "si-value" 2.86649985611e-10 "source-value" 2.86649985611 } "host-alpha" { "si-unit" "radian" "source-unit" "degree" "si-value" 1.570796326794897 "source-value" 90.0 } "reservoir-a" { "si-unit" "m" "source-unit" "angstrom" "si-value" 2.86649985611e-10 "source-value" 2.86649985611 } "reservoir-short-name" { "source-value" [ "bcc" ] } } { "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-c" { "si-unit" "m" "source-unit" "angstrom" "si-value" 2.86649985611e-10 "source-value" 2.86649985611 } "host-b" { "si-unit" "m" "source-unit" "angstrom" "si-value" 2.86649985611e-10 "source-value" 2.86649985611 } "host-a" { "si-unit" "m" "source-unit" "angstrom" "si-value" 2.86649985611e-10 "source-value" 2.86649985611 } "host-beta" { "si-unit" "radian" "source-unit" "degree" "si-value" 1.570796326794897 "source-value" 90.0 } "host-cauchy-stress" { "si-unit" "kg / m s^2" "source-unit" "GPa" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-value" [ 0 0 0 0 0 0 ] } "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "relaxation-volume" { "si-unit" "m^3" "source-unit" "angstrom^3" "si-value" 2.00430470135e-30 "source-std-uncert-value" 0.01267539878351244 "source-value" 2.004304701351996 } "host-removed-atom" { "source-value" 1 } "instance-id" 3 "host-alpha" { "si-unit" "radian" "source-unit" "degree" "si-value" 1.570796326794897 "source-value" 90.0 } "host-gamma" { "si-unit" "radian" "source-unit" "degree" "si-value" 1.570796326794897 "source-value" 90.0 } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-short-name" { "source-value" [ "bcc" ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]