{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccce" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.75 0.75 ] [ 0 0.75 0.25 ] [ 0 0.25 0.75 ] [ 0.5 0.25 0.25 ] [ 0 0.087498 0.25 ] [ 0.5 0.087498 0.75 ] [ 0.5 0.912502 0.25 ] [ 0 0.912502 0.75 ] [ 0.5 0.587498 0.25 ] [ 0 0.587498 0.75 ] [ 0 0.412502 0.25 ] [ 0.5 0.412502 0.75 ] [ 0.839888 0.155352 0.409396 ] [ 0.660112 0.844648 0.409396 ] [ 0.160112 0.844648 0.590604 ] [ 0.339888 0.844648 0.090604 ] [ 0.839888 0.844648 0.909396 ] [ 0.660112 0.155352 0.909396 ] [ 0.339888 0.155352 0.590604 ] [ 0.160112 0.155352 0.090604 ] [ 0.339888 0.655352 0.409396 ] [ 0.160112 0.344648 0.409396 ] [ 0.660112 0.344648 0.590604 ] [ 0.839888 0.344648 0.090604 ] [ 0.339888 0.344648 0.909396 ] [ 0.160112 0.655352 0.909396 ] [ 0.839888 0.655352 0.590604 ] [ 0.660112 0.655352 0.090604 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.81381292905 "source-unit" "angstrom" } "b" { "source-value" 13.1281310504 "source-unit" "angstrom" } "c" { "source-value" 5.78997627 "source-unit" "angstrom" } }