{ "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" [ [ 0.218315 0.75 0.056437 ] [ 0.718315 0.25 0.443563 ] [ 0.281685 0.75 0.556437 ] [ 0.781685 0.25 0.943563 ] [ 0.566762 0.25 0.178686 ] [ 0.066762 0.75 0.321314 ] [ 0.933238 0.25 0.678686 ] [ 0.433238 0.75 0.821314 ] [ 0.277038 0.25 0.062978 ] [ 0.757007 0.506407 0.085972 ] [ 0.757007 0.993593 0.085972 ] [ 0.236492 0.522634 0.207352 ] [ 0.236492 0.977366 0.207352 ] [ 0.736492 0.022634 0.292648 ] [ 0.736492 0.477366 0.292648 ] [ 0.257007 0.006407 0.414028 ] [ 0.257007 0.493593 0.414028 ] [ 0.777038 0.75 0.437022 ] [ 0.222962 0.25 0.562978 ] [ 0.742993 0.506407 0.585972 ] [ 0.742993 0.993593 0.585972 ] [ 0.263508 0.522634 0.707352 ] [ 0.263508 0.977366 0.707352 ] [ 0.763508 0.022634 0.792648 ] [ 0.763508 0.477366 0.792648 ] [ 0.242993 0.006407 0.914028 ] [ 0.242993 0.493593 0.914028 ] [ 0.722962 0.75 0.937022 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.94825499 "source-unit" "angstrom" } "b" { "source-value" 7.31273858 "source-unit" "angstrom" } "c" { "source-value" 19.13588157 "source-unit" "angstrom" } }