{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.411534 0.481005 0.677868 ] [ 0.588466 0.981005 0.322132 ] [ 0.088466 0.018995 0.177868 ] [ 0.09517 0.75 0.483505 ] [ 0.90483 0.25 0.516495 ] [ 0.911534 0.518995 0.822132 ] [ 0.588466 0.518995 0.322132 ] [ 0.40483 0.75 0.983505 ] [ 0.411534 0.018995 0.677868 ] [ 0.911534 0.981005 0.822132 ] [ 0.088466 0.481005 0.177868 ] [ 0.59517 0.25 0.016495 ] [ 0.812466 0.75 0.100031 ] [ 0.687534 0.75 0.600031 ] [ 0.187534 0.25 0.899969 ] [ 0.312466 0.25 0.399969 ] [ 0.694071 0.944852 0.060885 ] [ 0.170755 0.75 0.737354 ] [ 0.829245 0.25 0.262646 ] [ 0.973643 0.25 0.996601 ] [ 0.133646 0.25 0.721705 ] [ 0.694071 0.555148 0.060885 ] [ 0.305929 0.444852 0.939115 ] [ 0.194071 0.444852 0.439115 ] [ 0.805929 0.555148 0.560885 ] [ 0.526357 0.25 0.496601 ] [ 0.866354 0.75 0.278295 ] [ 0.473643 0.75 0.503399 ] [ 0.670755 0.25 0.762646 ] [ 0.805929 0.944852 0.560885 ] [ 0.305929 0.055148 0.939115 ] [ 0.026357 0.75 0.003399 ] [ 0.329245 0.75 0.237354 ] [ 0.194071 0.055148 0.439115 ] [ 0.633646 0.75 0.778295 ] [ 0.366354 0.25 0.221705 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.54632439248 "source-unit" "angstrom" } "b" { "source-value" 9.61038722001 "source-unit" "angstrom" } "c" { "source-value" 12.0637858339 "source-unit" "angstrom" } }