[ { "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" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" ] } "a" { "source-value" 6.046538770198822 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.046538770198822e-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" 29.6187220817803 "source-unit" "GPa" "source-std-uncert-value" 0.0073359307248564 "si-unit" "kg / m s^2" "si-value" 29618722081.7803 } "c12" { "source-value" 34.95175964874579 "source-unit" "GPa" "source-std-uncert-value" 0.005187286361866847 "si-unit" "kg / m s^2" "si-value" 34951759648.74579 } "c44" { "source-value" -233418.88353651855 "source-unit" "GPa" "source-std-uncert-value" 0.0018339830614189537 "si-unit" "kg / m s^2" "si-value" -233418883536518.6 } "excess" { "source-value" 39024.228493559065 "source-unit" "GPa" "source-std-uncert-value" 0.0025936432033875235 "si-unit" "kg / m s^2" "si-value" 39024228493559.06 } } { "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" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" ] } "a" { "source-value" 6.046538770198822 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.046538770198822e-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" 33.17408045975729 "source-unit" "GPa" "source-std-uncert-value" 0.004235401578755632 "si-unit" "kg / m s^2" "si-value" 33174080459.75729 } } ]