{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.690944 0.387786 ] [ 0.75 0.309056 0.612214 ] [ 0.25 0.190944 0.112214 ] [ 0.75 0.809056 0.887786 ] [ 0.75 0.780961 0.568681 ] [ 0.25 0.219039 0.431319 ] [ 0.25 0.719039 0.068681 ] [ 0.75 0.280961 0.931319 ] [ 0.75 0.520008 0.164203 ] [ 0.25 0.479992 0.835797 ] [ 0.25 0.979992 0.664203 ] [ 0.75 0.020008 0.335797 ] [ 0.75 0.652168 0.552427 ] [ 0.25 0.847832 0.052427 ] [ 0.75 0.152168 0.947573 ] [ 0.25 0.347832 0.447573 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "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" 4.46309179 "source-unit" "angstrom" } "b" { "source-value" 7.48101401 "source-unit" "angstrom" } "c" { "source-value" 9.38150349 "source-unit" "angstrom" } }