{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I2cm" } "basis-atom-coordinates" { "source-value" [ [ 0.010457 0.530022 0.111661 ] [ 0.510457 0.030022 0.888339 ] [ 0.010457 0.469978 0.888339 ] [ 0.510457 0.969978 0.111661 ] [ 0.510457 0.030022 0.611661 ] [ 0.010457 0.530022 0.388339 ] [ 0.510457 0.969978 0.388339 ] [ 0.010457 0.469978 0.611661 ] [ 0.499004 0.5 0 ] [ 0.999004 0 0 ] [ 0.999004 0 0.5 ] [ 0.499004 0.5 0.5 ] [ 0.537193 0.573225 0.75 ] [ 0.537193 0.426775 0.25 ] [ 0.037193 0.073225 0.25 ] [ 0.037193 0.926775 0.75 ] [ 0.869637 0.645392 0.75 ] [ 0.869637 0.354608 0.25 ] [ 0.465881 0.573172 0.148578 ] [ 0.465881 0.426828 0.851422 ] [ 0.965881 0.926828 0.148578 ] [ 0.965881 0.073172 0.851422 ] [ 0.250838 0.753794 0.985432 ] [ 0.250838 0.246206 0.014568 ] [ 0.750838 0.253794 0.014568 ] [ 0.750838 0.746206 0.985432 ] [ 0.369637 0.145392 0.25 ] [ 0.369637 0.854608 0.75 ] [ 0.965881 0.073172 0.648578 ] [ 0.965881 0.926828 0.351422 ] [ 0.465881 0.426828 0.648578 ] [ 0.465881 0.573172 0.351422 ] [ 0.750838 0.253794 0.485432 ] [ 0.750838 0.746206 0.514568 ] [ 0.250838 0.753794 0.514568 ] [ 0.250838 0.246206 0.485432 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Mn" "Mn" "Mn" "Mn" "Al" "Al" "Al" "Al" "O" "O" "O" "O" "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" 5.35092659768 "source-unit" "angstrom" } "b" { "source-value" 5.61678934043 "source-unit" "angstrom" } "c" { "source-value" 14.8407166087 "source-unit" "angstrom" } }