{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmna" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0.754037 0.373583 ] [ 0.5 0.245963 0.626417 ] [ 0 0.754037 0.126417 ] [ 0 0.245963 0.873583 ] [ 0.75 0.254499 0.25 ] [ 0.75 0.745502 0.75 ] [ 0.25 0.254499 0.25 ] [ 0.25 0.745502 0.75 ] [ 0 0.99057 0.738587 ] [ 0 0.490852 0.24498 ] [ 0 0.509148 0.75502 ] [ 0 0.00943 0.261413 ] [ 0.238525 0.760953 0.505634 ] [ 0.238525 0.239047 0.494366 ] [ 0.761475 0.239047 0.494366 ] [ 0.761475 0.760953 0.505634 ] [ 0.261475 0.239047 0.005634 ] [ 0.261475 0.760953 0.994366 ] [ 0.738525 0.760953 0.994366 ] [ 0.738525 0.239047 0.005634 ] [ 0.5 0.509148 0.74498 ] [ 0.5 0.00943 0.238587 ] [ 0.5 0.490852 0.25502 ] [ 0.5 0.99057 0.761413 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 5.98854422 "source-unit" "angstrom" } "b" { "source-value" 6.11678759 "source-unit" "angstrom" } "c" { "source-value" 8.53488845 "source-unit" "angstrom" } }