{ "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" [ [ 0.25 0.157147 0.023373 ] [ 0.25 0.680634 0.106532 ] [ 0.75 0.044702 0.163942 ] [ 0.25 0.544702 0.336058 ] [ 0.75 0.180634 0.393468 ] [ 0.75 0.657147 0.476627 ] [ 0.25 0.342853 0.523373 ] [ 0.25 0.819366 0.606532 ] [ 0.75 0.455298 0.663942 ] [ 0.25 0.955298 0.836058 ] [ 0.75 0.319366 0.893468 ] [ 0.75 0.842853 0.976627 ] [ 0.75 0.407921 0.058403 ] [ 0.25 0.210633 0.231851 ] [ 0.75 0.710633 0.268149 ] [ 0.25 0.907921 0.441597 ] [ 0.75 0.092079 0.558403 ] [ 0.25 0.289367 0.731851 ] [ 0.75 0.789367 0.768149 ] [ 0.25 0.592079 0.941597 ] [ 0.499723 0.915794 0.080652 ] [ 0.000277 0.915794 0.080652 ] [ 0.999723 0.415794 0.419348 ] [ 0.500277 0.415794 0.419348 ] [ 0.499723 0.584206 0.580652 ] [ 0.000277 0.584206 0.580652 ] [ 0.999723 0.084206 0.919348 ] [ 0.500277 0.084206 0.919348 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 6.2784957 "source-unit" "angstrom" } "b" { "source-value" 7.39168328 "source-unit" "angstrom" } "c" { "source-value" 19.21390461 "source-unit" "angstrom" } }