{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0.787895 0.116429 0.25 ] [ 0 0.607524 0.75 ] [ 0.787895 0.883571 0.75 ] [ 0 0.392476 0.25 ] [ 0.212105 0.883571 0.75 ] [ 0.212105 0.116429 0.25 ] [ 0.287895 0.616429 0.25 ] [ 0.5 0.107524 0.75 ] [ 0.287895 0.383571 0.75 ] [ 0.5 0.892476 0.25 ] [ 0.712105 0.383571 0.75 ] [ 0.712105 0.616429 0.25 ] [ 0 0.199355 0.75 ] [ 0 0.800645 0.25 ] [ 0.5 0.699355 0.75 ] [ 0.5 0.300645 0.25 ] [ 0.807654 0.125731 0.75 ] [ 0 0.625744 0.25 ] [ 0 0.374256 0.75 ] [ 0.807654 0.874269 0.25 ] [ 0.192346 0.874269 0.25 ] [ 0.192346 0.125731 0.75 ] [ 0.307654 0.625731 0.75 ] [ 0.5 0.125744 0.25 ] [ 0.5 0.874256 0.75 ] [ 0.307654 0.374269 0.25 ] [ 0.692346 0.374269 0.25 ] [ 0.692346 0.625731 0.75 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Mn" "Mn" "Mn" "Mn" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.39484151458 "source-unit" "angstrom" } "b" { "source-value" 10.2692528575 "source-unit" "angstrom" } "c" { "source-value" 5.03677547 "source-unit" "angstrom" } }