[ { "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" [ "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "a" { "source-value" 5.430497780442239 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.430497780442239e-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" 171.98920856805464 "source-unit" "GPa" "source-std-uncert-value" 0.007335930725088306 "si-unit" "kg / m s^2" "si-value" 171989208568.0546 } "c12" { "source-value" 64.71650455117607 "source-unit" "GPa" "source-std-uncert-value" 0.00518728636190113 "si-unit" "kg / m s^2" "si-value" 64716504551.17607 } "c44" { "source-value" 72.74724238649992 "source-unit" "GPa" "source-std-uncert-value" 0.001833982681320536 "si-unit" "kg / m s^2" "si-value" 72747242386.49992 } "excess" { "source-value" 2.8413863854369575e-05 "source-unit" "GPa" "source-std-uncert-value" 0.0025936431809132944 "si-unit" "kg / m s^2" "si-value" 28413.86385436957 } } { "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" [ "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "a" { "source-value" 5.430497780442239 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.430497780442239e-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" 100.47407255680226 "source-unit" "GPa" "source-std-uncert-value" 0.004235401578818923 "si-unit" "kg / m s^2" "si-value" 100474072556.8023 } } ]