[ { "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" [ "C" "C" "C" "C" "C" "C" "C" "C" ] } "a" { "source-value" 2.443769633769989 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.443769633769989e-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" -24947.09778972587 "source-unit" "GPa" "source-std-uncert-value" 0.007335930765454696 "si-unit" "kg / m s^2" "si-value" -24947097789725.87 } "c12" { "source-value" 0.2453438412431382 "source-unit" "GPa" "source-std-uncert-value" 0.005187286361827107 "si-unit" "kg / m s^2" "si-value" 245343841.2431382 } "c44" { "source-value" -9356.59029743351 "source-unit" "GPa" "source-std-uncert-value" 0.0018339826964430238 "si-unit" "kg / m s^2" "si-value" -9356590297433.51 } "excess" { "source-value" 0.0976312980090888 "source-unit" "GPa" "source-std-uncert-value" 0.002593643180913351 "si-unit" "kg / m s^2" "si-value" 97631298.0090888 } } { "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" [ "C" "C" "C" "C" "C" "C" "C" "C" ] } "a" { "source-value" 2.443769633769989 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.443769633769989e-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" -8315.535700681128 "source-unit" "GPa" "source-std-uncert-value" 0.004235401586547146 "si-unit" "kg / m s^2" "si-value" -8315535700681.128 } } ]