[ { "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" [ "La" "La" "La" "La" "La" "La" "La" "La" ] } "a" { "source-value" 9.206304147839544 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.206304147839544e-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" -1418051.6218430486 "source-unit" "GPa" "source-std-uncert-value" 0.007335933034770545 "si-unit" "kg / m s^2" "si-value" -1418051621843048.0 } "c12" { "source-value" 87.07693734187221 "source-unit" "GPa" "source-std-uncert-value" 0.005187286361926885 "si-unit" "kg / m s^2" "si-value" 87076937341.87221 } "c44" { "source-value" -531779.8139888137 "source-unit" "GPa" "source-std-uncert-value" 0.0018339835474202187 "si-unit" "kg / m s^2" "si-value" -531779813988813.7 } "excess" { "source-value" 17.883091172791797 "source-unit" "GPa" "source-std-uncert-value" 0.0025936431809235935 "si-unit" "kg / m s^2" "si-value" 17883091172.7918 } } { "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" [ "La" "La" "La" "La" "La" "La" "La" "La" ] } "a" { "source-value" 9.206304147839544 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.206304147839544e-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" -472625.8226561216 "source-unit" "GPa" "source-std-uncert-value" 0.004235402023331543 "si-unit" "kg / m s^2" "si-value" -472625822656121.6 } } ]