{ "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" [ [ 0.330562 0.460875 0.823601 ] [ 0 0.5 0.5 ] [ 0.669438 0.539125 0.176399 ] [ 0.5 0 0.5 ] [ 0.169438 0.960875 0.176399 ] [ 0.830562 0.039125 0.823601 ] [ 0.462577 0.813964 0.282204 ] [ 0.962577 0.686036 0.282204 ] [ 0.037423 0.313964 0.717796 ] [ 0.537423 0.186036 0.717796 ] [ 0.803063 0.789365 0.597427 ] [ 0.126958 0.802588 0.925033 ] [ 0.626958 0.697412 0.925033 ] [ 0.303063 0.710635 0.597427 ] [ 0.696937 0.289365 0.402573 ] [ 0.373042 0.302588 0.074967 ] [ 0.196937 0.210635 0.402573 ] [ 0.873042 0.197412 0.074967 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.73933358 "source-unit" "angstrom" } "b" { "source-value" 4.79367136 "source-unit" "angstrom" } "c" { "source-value" 7.99210889 "source-unit" "angstrom" } "beta" { "source-value" 92.54982151 "source-unit" "degree" } }