{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.41173 0.171347 ] [ 0.25 0.91173 0.328653 ] [ 0.75 0.08827 0.671347 ] [ 0.75 0.58827 0.828653 ] [ 0.75 0.337208 0.437368 ] [ 0.25 0.662792 0.562632 ] [ 0.25 0.162792 0.937368 ] [ 0.75 0.837208 0.062632 ] [ 0.25 0.025787 0.111647 ] [ 0.75 0.69953 0.209983 ] [ 0.25 0.167331 0.499523 ] [ 0.25 0.667331 0.000477 ] [ 0.75 0.332669 0.999523 ] [ 0.75 0.474213 0.611647 ] [ 0.25 0.80047 0.709983 ] [ 0.75 0.19953 0.290017 ] [ 0.25 0.525787 0.388353 ] [ 0.75 0.974213 0.888353 ] [ 0.75 0.832669 0.500477 ] [ 0.25 0.30047 0.790017 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Pb" "Pb" "Pb" "Pb" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.66419049 "source-unit" "angstrom" } "b" { "source-value" 10.04108951 "source-unit" "angstrom" } "c" { "source-value" 17.19815508 "source-unit" "angstrom" } }