{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.349356 0.75 ] [ 0 0.650644 0.25 ] [ 0.5 0.849356 0.75 ] [ 0.5 0.150644 0.25 ] [ 0.251304 0.969533 0.75 ] [ 0.748696 0.030467 0.25 ] [ 0.251304 0.030467 0.25 ] [ 0.748696 0.969533 0.75 ] [ 0 0.242481 0.957866 ] [ 0 0.757519 0.457866 ] [ 0 0.757519 0.042134 ] [ 0 0.242481 0.542134 ] [ 0.751304 0.469533 0.75 ] [ 0.248696 0.530467 0.25 ] [ 0.751304 0.530467 0.25 ] [ 0.248696 0.469533 0.75 ] [ 0.5 0.742481 0.957866 ] [ 0.5 0.257519 0.457866 ] [ 0.5 0.257519 0.042134 ] [ 0.5 0.742481 0.542134 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Se" "Se" "Se" "Se" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.50350491675 "source-unit" "angstrom" } "b" { "source-value" 8.34933611611 "source-unit" "angstrom" } "c" { "source-value" 6.67071279 "source-unit" "angstrom" } }