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"si-value" 1.694529506612441e-19 "source-std-uncert-value" 0.0009618057025968255 "source-value" 1.0576421379590257 } "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" 2.794143181779303e-19 "source-value" 1.7439670168109291 } "host-beta" { "si-unit" "radian" "source-unit" "degree" "si-value" 1.570796326794897 "source-value" 90.0 } "reservoir-wyckoff-species" { "source-value" [ "Ba" ] } "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" 5.03446114063e-10 "source-value" 5.03446114063 } "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" [ "Ba" ] } "reservoir-b" { "si-unit" "m" "source-unit" "angstrom" "si-value" 5.03446114063e-10 "source-value" 5.03446114063 } "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" 5.03446114063e-10 "source-value" 5.03446114063 } "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" 5.03446114063e-10 "source-value" 5.03446114063 } "host-b" { "si-unit" "m" "source-unit" "angstrom" "si-value" 5.03446114063e-10 "source-value" 5.03446114063 } "host-a" { "si-unit" "m" "source-unit" "angstrom" "si-value" 5.03446114063e-10 "source-value" 5.03446114063 } "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" 3.09775827442e-29 "source-std-uncert-value" 0.19569416999785544 "source-value" 30.97758274420206 } "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" [ "Ba" ] } } ]