{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnm" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.065129 0.630292 ] [ 0.25 0.357769 0.994114 ] [ 0.75 0.642231 0.494114 ] [ 0.75 0.642211 0.25 ] [ 0.75 0.656666 0.75 ] [ 0.75 0.642231 0.005886 ] [ 0.25 0.343334 0.25 ] [ 0.25 0.357789 0.75 ] [ 0.25 0.357769 0.505886 ] [ 0.25 0.065129 0.869708 ] [ 0.75 0.934871 0.130292 ] [ 0.75 0.934871 0.369708 ] [ 0.25 0.744893 0.374259 ] [ 0.25 0.744893 0.125741 ] [ 0.25 0.565007 0.626791 ] [ 0.75 0.434993 0.126791 ] [ 0.75 0.153534 0.75 ] [ 0.25 0.846466 0.25 ] [ 0.75 0.255107 0.625741 ] [ 0.25 0.541566 0.37387 ] [ 0.75 0.255107 0.874259 ] [ 0.75 0.434993 0.373209 ] [ 0.25 0.541566 0.12613 ] [ 0.25 0.565007 0.873209 ] [ 0.75 0.458434 0.87387 ] [ 0.75 0.458434 0.62613 ] [ 0.25 0.862019 0.75 ] [ 0.25 0.107992 0.057739 ] [ 0.75 0.892008 0.942261 ] [ 0.75 0.137981 0.25 ] [ 0.75 0.892008 0.557739 ] [ 0.25 0.107992 0.442261 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 4.15477023 "source-unit" "angstrom" } "b" { "source-value" 11.91615218 "source-unit" "angstrom" } "c" { "source-value" 16.93771158 "source-unit" "angstrom" } }