[ { "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" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" ] } "a" { "source-value" 4.750845059752464 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.750845059752464e-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" -7542553.314624056 "source-unit" "GPa" "source-std-uncert-value" 0.007335943011448913 "si-unit" "kg / m s^2" "si-value" -7542553314624056.0 } "c12" { "source-value" 524.4528083380206 "source-unit" "GPa" "source-std-uncert-value" 0.005187286362430658 "si-unit" "kg / m s^2" "si-value" 524452808338.0206 } "c44" { "source-value" -2828529.1893739724 "source-unit" "GPa" "source-std-uncert-value" 0.0018339872886040946 "si-unit" "kg / m s^2" "si-value" -2828529189373972.0 } "excess" { "source-value" 382.19971317285484 "source-unit" "GPa" "source-std-uncert-value" 0.0025936431811334052 "si-unit" "kg / m s^2" "si-value" 382199713172.8549 } } { "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" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" ] } "a" { "source-value" 4.750845059752464 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.750845059752464e-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" -2513834.80300246 "source-unit" "GPa" "source-std-uncert-value" 0.004235403943619683 "si-unit" "kg / m s^2" "si-value" -2513834803002460.0 } } ]