{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.523398 0.75 0.819153 ] [ 0.023398 0.25 0.680847 ] [ 0.476602 0.25 0.180847 ] [ 0.976602 0.75 0.319153 ] [ 0.168911 0.445682 0.627047 ] [ 0.668911 0.554318 0.872953 ] [ 0.831089 0.945682 0.372953 ] [ 0.331089 0.054318 0.127047 ] [ 0.831089 0.554318 0.372953 ] [ 0.331089 0.445682 0.127047 ] [ 0.168911 0.054318 0.627047 ] [ 0.668911 0.945682 0.872953 ] [ 0.211131 0.75 0.877935 ] [ 0.711131 0.25 0.622065 ] [ 0.788869 0.25 0.122065 ] [ 0.288869 0.75 0.377935 ] [ 0.954047 0.75 0.138128 ] [ 0.045953 0.25 0.861872 ] [ 0.454047 0.25 0.361872 ] [ 0.545953 0.75 0.638128 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "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" 5.10183634 "source-unit" "angstrom" } "b" { "source-value" 7.14750471 "source-unit" "angstrom" } "c" { "source-value" 9.38747116 "source-unit" "angstrom" } }