[ { "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" [ "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" ] } "a" { "source-value" 9.984503790736198 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.984503790736198e-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" 0.5152206998897334 "source-unit" "GPa" "source-std-uncert-value" 0.007335930724808992 "si-unit" "kg / m s^2" "si-value" 515220699.8897334 } "c12" { "source-value" 0.6670121110778257 "source-unit" "GPa" "source-std-uncert-value" 0.005187286361827358 "si-unit" "kg / m s^2" "si-value" 667012111.0778257 } "c44" { "source-value" -0.1731240938463614 "source-unit" "GPa" "source-std-uncert-value" 0.00183398268120232 "si-unit" "kg / m s^2" "si-value" -173124093.8463614 } "excess" { "source-value" 0.0005332955682961281 "source-unit" "GPa" "source-std-uncert-value" 0.0025936431809132944 "si-unit" "kg / m s^2" "si-value" 533295.5682961281 } } { "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" [ "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" ] } "a" { "source-value" 9.984503790736198 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.984503790736198e-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" 0.6164149740151281 "source-unit" "GPa" "source-std-uncert-value" 0.004235401578725013 "si-unit" "kg / m s^2" "si-value" 616414974.0151281 } } ]