{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0 0.136022 ] [ 0.75 0 0.863978 ] [ 0.25 0.5 0.636022 ] [ 0.75 0.5 0.363978 ] [ 0.25 0 0.412303 ] [ 0.75 0 0.587697 ] [ 0.75 0.5 0.087697 ] [ 0.25 0.5 0.912303 ] [ 0.023868 0.158981 0.289282 ] [ 0.523868 0.158981 0.710718 ] [ 0.998146 0.249489 0.018454 ] [ 0.498146 0.249489 0.981546 ] [ 0.498146 0.250511 0.481546 ] [ 0.998146 0.250511 0.518454 ] [ 0.523868 0.341019 0.210718 ] [ 0.023868 0.341019 0.789282 ] [ 0.976132 0.658981 0.210718 ] [ 0.476132 0.658981 0.789282 ] [ 0.001854 0.749489 0.481546 ] [ 0.501854 0.749489 0.518454 ] [ 0.501854 0.750511 0.018454 ] [ 0.001854 0.750511 0.981546 ] [ 0.976132 0.841019 0.710718 ] [ 0.476132 0.841019 0.289282 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ca" "Ca" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.03954823 "source-unit" "angstrom" } "b" { "source-value" 8.19251693 "source-unit" "angstrom" } "c" { "source-value" 17.42505687 "source-unit" "angstrom" } }