{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.408776 0.875319 0.77646 ] [ 0.591224 0.375319 0.72354 ] [ 0.408776 0.624681 0.27646 ] [ 0.591224 0.124681 0.22354 ] [ 0.185317 0.351383 0.927331 ] [ 0.185317 0.148617 0.427331 ] [ 0.814683 0.851383 0.572669 ] [ 0.814683 0.648617 0.072669 ] [ 0.339823 0.609978 0.566425 ] [ 0.660177 0.109978 0.933575 ] [ 0.339823 0.890022 0.066425 ] [ 0.660177 0.390022 0.433575 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Br" "Br" "Br" "Br" "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" 7.5988111 "source-unit" "angstrom" } "b" { "source-value" 8.20069568 "source-unit" "angstrom" } "c" { "source-value" 7.89815462 "source-unit" "angstrom" } "beta" { "source-value" 114.75523827 "source-unit" "degree" } }