{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42d" } "basis-atom-coordinates" { "source-value" [ [ 0.868712 0.25 0.375 ] [ 0.75 0.631288 0.125 ] [ 0.631288 0.25 0.875 ] [ 0.75 0.868712 0.625 ] [ 0.368712 0.75 0.875 ] [ 0.25 0.131288 0.625 ] [ 0.131288 0.75 0.375 ] [ 0.25 0.368712 0.125 ] [ 0 0 0 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.75 ] [ 0.076052 0.828372 0.691181 ] [ 0.328372 0.076052 0.941181 ] [ 0.328372 0.423948 0.808819 ] [ 0.671628 0.923948 0.941181 ] [ 0.171628 0.076052 0.308819 ] [ 0.923948 0.171628 0.691181 ] [ 0.576052 0.171628 0.558819 ] [ 0.923948 0.328372 0.058819 ] [ 0.576052 0.328372 0.191181 ] [ 0.828372 0.576052 0.441181 ] [ 0.828372 0.923948 0.308819 ] [ 0.171628 0.423948 0.441181 ] [ 0.671628 0.576052 0.808819 ] [ 0.423948 0.671628 0.191181 ] [ 0.076052 0.671628 0.058819 ] [ 0.423948 0.828372 0.558819 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Pb" "Pb" "Pb" "Pb" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.68609486 "source-unit" "angstrom" } "c" { "source-value" 8.66716251 "source-unit" "angstrom" } }