{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.194899 0.870812 ] [ 0.5 0.805101 0.129188 ] [ 0.5 0.694899 0.629188 ] [ 0.5 0.305101 0.370812 ] [ 0 0.221149 0.620759 ] [ 0 0.778851 0.379241 ] [ 0 0.278851 0.120759 ] [ 0 0.721149 0.879241 ] [ 0 0.5 0.5 ] [ 0 0.082875 0.291617 ] [ 0 0.582875 0.208383 ] [ 0 0.417125 0.791617 ] [ 0.5 0.289237 0.098094 ] [ 0.5 0.710763 0.901906 ] [ 0 0.917125 0.708383 ] [ 0.5 0.210763 0.598094 ] [ 0 0 0 ] [ 0.5 0.789237 0.401906 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Mn" "Mn" "Mn" "Mn" "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" 3.8371123 "source-unit" "angstrom" } "b" { "source-value" 5.50261245 "source-unit" "angstrom" } "c" { "source-value" 10.39494665 "source-unit" "angstrom" } }