{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.989996 0.25 ] [ 0.5 0.010004 0.75 ] [ 0 0.489996 0.25 ] [ 0 0.510004 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.094861 0.14808 ] [ 0 0.147235 0.75 ] [ 0 0.094861 0.35192 ] [ 0.5 0.872652 0.056956 ] [ 0.5 0.872652 0.443044 ] [ 0.5 0.127348 0.556956 ] [ 0.5 0.127348 0.943044 ] [ 0 0.852765 0.25 ] [ 0 0.905139 0.64808 ] [ 0 0.905139 0.85192 ] [ 0.5 0.594861 0.14808 ] [ 0.5 0.647235 0.75 ] [ 0.5 0.594861 0.35192 ] [ 0 0.372652 0.056956 ] [ 0 0.372652 0.443044 ] [ 0 0.627348 0.556956 ] [ 0 0.627348 0.943044 ] [ 0.5 0.352765 0.25 ] [ 0.5 0.405139 0.64808 ] [ 0.5 0.405139 0.85192 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "La" "La" "La" "La" "I" "I" "I" "I" "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" 4.48141036 "source-unit" "angstrom" } "b" { "source-value" 15.43916412 "source-unit" "angstrom" } "c" { "source-value" 19.19137181 "source-unit" "angstrom" } }