[ { "property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/elastic-constants-isothermal-cubic-crystal-npt" "instance-id" 1 "short-name" { "source-value" [ "diamond" ] } "species" { "source-value" [ "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" ] } "a" { "source-value" 6.5385513082146645 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.538551308214664e-10 } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.25 0.25 0.25 ] [ 0.0 0.5 0.5 ] [ 0.25 0.75 0.75 ] [ 0.5 0.0 0.5 ] [ 0.75 0.25 0.75 ] [ 0.5 0.5 0.0 ] [ 0.75 0.75 0.25 ] ] } "space-group" { "source-value" "Fd-3m" } "temperature" { "source-value" 0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "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 ] } "c11" { "source-value" 397.8692252807103 "source-unit" "GPa" "source-std-uncert-value" 0.007335930725456243 "si-unit" "kg / m s^2" "si-value" 397869225280.7103 } "c12" { "source-value" 236.24976092915276 "source-unit" "GPa" "source-std-uncert-value" 0.0051872863620987045 "si-unit" "kg / m s^2" "si-value" 236249760929.1528 } "c44" { "source-value" 149.27758680530715 "source-unit" "GPa" "source-std-uncert-value" 0.0018339826814451968 "si-unit" "kg / m s^2" "si-value" 149277586805.3072 } "excess" { "source-value" 0.07867966885420051 "source-unit" "GPa" "source-std-uncert-value" 0.00259364318091334 "si-unit" "kg / m s^2" "si-value" 78679668.85420051 } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt" "instance-id" 2 "short-name" { "source-value" [ "diamond" ] } "species" { "source-value" [ "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" ] } "a" { "source-value" 6.5385513082146645 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.538551308214664e-10 } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.25 0.25 0.25 ] [ 0.0 0.5 0.5 ] [ 0.25 0.75 0.75 ] [ 0.5 0.0 0.5 ] [ 0.75 0.25 0.75 ] [ 0.5 0.5 0.0 ] [ 0.75 0.75 0.25 ] ] } "space-group" { "source-value" "Fd-3m" } "temperature" { "source-value" 0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "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 ] } "isothermal-bulk-modulus" { "source-value" 290.1229157130052 "source-unit" "GPa" "source-std-uncert-value" 0.0042354015789972796 "si-unit" "kg / m s^2" "si-value" 290122915713.0052 } } ]