{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbam" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.227234 0.873741 ] [ 0.5 0.272766 0.373741 ] [ 0.5 0.727234 0.626259 ] [ 0.5 0.772766 0.126259 ] [ 0 0.257841 0.633285 ] [ 0 0.242159 0.133285 ] [ 0 0.757841 0.866715 ] [ 0 0.742159 0.366715 ] [ 0 0 0 ] [ 0 0.035384 0.262516 ] [ 0.5 0.194604 0.601591 ] [ 0.5 0.305396 0.101591 ] [ 0 0.464616 0.762516 ] [ 0 0.5 0.5 ] [ 0 0.535384 0.237484 ] [ 0.5 0.694604 0.898409 ] [ 0.5 0.805396 0.398409 ] [ 0 0.964616 0.737484 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Sc" "Sc" "Sc" "Sc" "O" "O" "O" "O" "O" "O" "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" 4.07803591 "source-unit" "angstrom" } "b" { "source-value" 6.00058414 "source-unit" "angstrom" } "c" { "source-value" 11.81679473 "source-unit" "angstrom" } }