[ { "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" 3.782936878502369 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.782936878502369e-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" -4699412.879958396 "source-unit" "GPa" "source-std-uncert-value" 0.007335938379995373 "si-unit" "kg / m s^2" "si-value" -4699412879958396.0 } "c12" { "source-value" 133.5688711847932 "source-unit" "GPa" "source-std-uncert-value" 0.0051872863620817024 "si-unit" "kg / m s^2" "si-value" 133568871184.7932 } "c44" { "source-value" -1762318.0104594135 "source-unit" "GPa" "source-std-uncert-value" 0.001833985551848612 "si-unit" "kg / m s^2" "si-value" -1762318010459414.0 } "excess" { "source-value" 42.38927734431805 "source-unit" "GPa" "source-std-uncert-value" 0.0025936431809377063 "si-unit" "kg / m s^2" "si-value" 42389277344.31805 } } { "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" 3.782936878502369 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.782936878502369e-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" -1566381.9140720088 "source-unit" "GPa" "source-std-uncert-value" 0.004235403052105279 "si-unit" "kg / m s^2" "si-value" -1566381914072009.0 } } ]