[ { "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" [ "H" "H" "H" "H" "H" "H" "H" "H" ] } "a" { "source-value" 3.7209955006837854 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.720995500683786e-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" -8621212.854566751 "source-unit" "GPa" "source-std-uncert-value" 0.007335944768126292 "si-unit" "kg / m s^2" "si-value" -8621212854566751.0 } "c12" { "source-value" 13.11934621802599 "source-unit" "GPa" "source-std-uncert-value" 0.005187286362074361 "si-unit" "kg / m s^2" "si-value" 13119346218.02599 } "c44" { "source-value" -3232991.3346573603 "source-unit" "GPa" "source-std-uncert-value" 0.001833987947434036 "si-unit" "kg / m s^2" "si-value" -3232991334657360.0 } "excess" { "source-value" 93.93189028530219 "source-unit" "GPa" "source-std-uncert-value" 0.0025936431809673905 "si-unit" "kg / m s^2" "si-value" 93931890285.30219 } } { "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" [ "H" "H" "H" "H" "H" "H" "H" "H" ] } "a" { "source-value" 3.7209955006837854 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.720995500683786e-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" -2873728.871958105 "source-unit" "GPa" "source-std-uncert-value" 0.004235404281498863 "si-unit" "kg / m s^2" "si-value" -2873728871958105.0 } } ]