{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.68928 0.418958 ] [ 0.25 0.18928 0.081042 ] [ 0.75 0.31072 0.581042 ] [ 0.75 0.81072 0.918958 ] [ 0.25 0.789745 0.099836 ] [ 0.25 0.289745 0.400164 ] [ 0.75 0.210255 0.900164 ] [ 0.75 0.710255 0.599836 ] [ 0.75 0.528855 0.181227 ] [ 0.75 0.028855 0.318773 ] [ 0.25 0.471145 0.818773 ] [ 0.25 0.971145 0.681227 ] [ 0.25 0.869066 0.0343 ] [ 0.25 0.369066 0.4657 ] [ 0.75 0.130934 0.9657 ] [ 0.75 0.630934 0.5343 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "H" "H" "H" "H" "I" "I" "I" "I" "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" 4.55922079 "source-unit" "angstrom" } "b" { "source-value" 8.13528708 "source-unit" "angstrom" } "c" { "source-value" 11.22344531 "source-unit" "angstrom" } }