{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnam" } "basis-atom-coordinates" { "source-value" [ [ 0.23046 0.769582 0.020617 ] [ 0.73046 0.730418 0.479383 ] [ 0.26954 0.269582 0.979383 ] [ 0.76954 0.230418 0.520617 ] [ 0.23046 0.769582 0.479383 ] [ 0.73046 0.730418 0.020617 ] [ 0.26954 0.269582 0.520617 ] [ 0.76954 0.230418 0.979383 ] [ 0.502908 0.040409 0.25 ] [ 0.002908 0.459591 0.25 ] [ 0.997092 0.540409 0.75 ] [ 0.497092 0.959591 0.75 ] [ 0.990601 0.998626 0.25 ] [ 0.490601 0.501374 0.25 ] [ 0.509399 0.498626 0.75 ] [ 0.009399 0.001374 0.75 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.6778728 "source-unit" "angstrom" } "b" { "source-value" 6.69644052 "source-unit" "angstrom" } "c" { "source-value" 9.45696319 "source-unit" "angstrom" } }