[ { "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" [ "C" "C" "C" "C" "C" "C" "C" "C" ] } "a" { "source-value" 3.56571938097477 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.56571938097477e-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" 1088.3154144922978 "source-unit" "GPa" "source-std-uncert-value" 0.007335930726580913 "si-unit" "kg / m s^2" "si-value" 1088315414492.298 } "c12" { "source-value" 125.01665029658119 "source-unit" "GPa" "source-std-uncert-value" 0.005187286361970584 "si-unit" "kg / m s^2" "si-value" 125016650296.5812 } "c44" { "source-value" 641.2728041437523 "source-unit" "GPa" "source-std-uncert-value" 0.0018339826822466097 "si-unit" "kg / m s^2" "si-value" 641272804143.7523 } "excess" { "source-value" 0.00014829382166684437 "source-unit" "GPa" "source-std-uncert-value" 0.0025936431809132944 "si-unit" "kg / m s^2" "si-value" 148293.8216668444 } } { "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" [ "C" "C" "C" "C" "C" "C" "C" "C" ] } "a" { "source-value" 3.56571938097477 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.56571938097477e-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" 446.1162383618201 "source-unit" "GPa" "source-std-uncert-value" 0.004235401579143982 "si-unit" "kg / m s^2" "si-value" 446116238361.8201 } } ]