{ "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 0.152806 0.021985 ] [ 0.25 0.694111 0.10864 ] [ 0.75 0.048993 0.158552 ] [ 0.25 0.548993 0.341448 ] [ 0.75 0.194111 0.39136 ] [ 0.75 0.652806 0.478015 ] [ 0.25 0.347194 0.521985 ] [ 0.25 0.805889 0.60864 ] [ 0.75 0.451007 0.658552 ] [ 0.25 0.951007 0.841448 ] [ 0.75 0.305889 0.89136 ] [ 0.75 0.847194 0.978015 ] [ 0.75 0.418398 0.059259 ] [ 0.25 0.22613 0.226971 ] [ 0.75 0.72613 0.273029 ] [ 0.25 0.918398 0.440741 ] [ 0.75 0.081602 0.559259 ] [ 0.25 0.27387 0.726971 ] [ 0.75 0.77387 0.773029 ] [ 0.25 0.581602 0.940741 ] [ 0.499652 0.919771 0.079347 ] [ 0.000348 0.919771 0.079347 ] [ 0.999652 0.419771 0.420654 ] [ 0.500348 0.419771 0.420654 ] [ 0.499652 0.580229 0.579346 ] [ 0.000348 0.580229 0.579346 ] [ 0.999652 0.080229 0.920654 ] [ 0.500348 0.080229 0.920654 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" 6.36713663 "source-unit" "angstrom" } "b" { "source-value" 7.58459844 "source-unit" "angstrom" } "c" { "source-value" 19.7387957 "source-unit" "angstrom" } }