{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.861124 0.75 ] [ 0 0.080511 0.61269 ] [ 0 0.080511 0.88731 ] [ 0 0.919489 0.11269 ] [ 0.5 0.138876 0.25 ] [ 0 0.919489 0.38731 ] [ 0 0.361124 0.75 ] [ 0.5 0.580511 0.61269 ] [ 0.5 0.580511 0.88731 ] [ 0.5 0.419489 0.11269 ] [ 0 0.638876 0.25 ] [ 0.5 0.419489 0.38731 ] [ 0 0.214303 0.082142 ] [ 0 0.785697 0.582142 ] [ 0 0.214303 0.417858 ] [ 0 0.785697 0.917858 ] [ 0.5 0.714303 0.082142 ] [ 0.5 0.285697 0.582142 ] [ 0.5 0.714303 0.417858 ] [ 0.5 0.285697 0.917858 ] [ 0.5 0.828582 0.25 ] [ 0.5 0.116869 0.459401 ] [ 0.5 0.116869 0.040599 ] [ 0.5 0.883131 0.540599 ] [ 0.5 0.171418 0.75 ] [ 0.5 0.883131 0.959401 ] [ 0 0.328582 0.25 ] [ 0 0.616869 0.459401 ] [ 0 0.616869 0.040599 ] [ 0 0.383131 0.540599 ] [ 0 0.671418 0.75 ] [ 0 0.383131 0.959401 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.94716531 "source-unit" "angstrom" } "b" { "source-value" 9.9277931 "source-unit" "angstrom" } "c" { "source-value" 12.89573845 "source-unit" "angstrom" } }