[ { "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" [ "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "a" { "source-value" 10.88689449429512 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.088689449429512e-09 } "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" 1.860079015324148 "source-unit" "GPa" "source-std-uncert-value" 0.007335930724811183 "si-unit" "kg / m s^2" "si-value" 1860079015.324148 } "c12" { "source-value" 1.8600822831916062 "source-unit" "GPa" "source-std-uncert-value" 0.005187286361828732 "si-unit" "kg / m s^2" "si-value" 1860082283.191606 } "c44" { "source-value" 1.674441835186982e-05 "source-unit" "GPa" "source-std-uncert-value" 0.001833982681202038 "si-unit" "kg / m s^2" "si-value" 16744.41835186982 } "excess" { "source-value" 3.289035710452751e-09 "source-unit" "GPa" "source-std-uncert-value" 0.0025936431809132944 "si-unit" "kg / m s^2" "si-value" 3.289035710452751 } } { "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" [ "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "a" { "source-value" 10.88689449429512 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.088689449429512e-09 } "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" 1.8600811939024535 "source-unit" "GPa" "source-std-uncert-value" 0.004235401578726182 "si-unit" "kg / m s^2" "si-value" 1860081193.902453 } } ]