{ "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 0.316656 0.992191 ] [ 0.75 0.683344 0.007809 ] [ 0.75 0.183344 0.492191 ] [ 0.25 0.816656 0.507809 ] [ 0.25 0.989612 0.181997 ] [ 0.75 0.010388 0.818003 ] [ 0.25 0.489612 0.318003 ] [ 0.75 0.510388 0.681997 ] [ 0.25 0.747888 0.791639 ] [ 0.25 0.247888 0.708361 ] [ 0.75 0.252112 0.208361 ] [ 0.75 0.752112 0.291639 ] [ 0.75 0.948799 0.348629 ] [ 0.25 0.051201 0.651371 ] [ 0.75 0.448799 0.151371 ] [ 0.25 0.551201 0.848629 ] [ 0.25 0.889394 0.939817 ] [ 0.75 0.110606 0.060183 ] [ 0.25 0.389394 0.560183 ] [ 0.75 0.77487 0.704187 ] [ 0.25 0.72513 0.204187 ] [ 0.75 0.27487 0.795813 ] [ 0.25 0.22513 0.295813 ] [ 0.75 0.610606 0.439817 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "Cu" "Cu" "Cu" "Cu" "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" 4.25783549 "source-unit" "angstrom" } "b" { "source-value" 11.35338906 "source-unit" "angstrom" } "c" { "source-value" 11.89310254 "source-unit" "angstrom" } }