{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mnc" } "basis-atom-coordinates" { "source-value" [ [ 0.43091 0.2629 0 ] [ 0.2629 0.56909 0 ] [ 0.7371 0.43091 0 ] [ 0.56909 0.7371 0 ] [ 0.06909 0.7629 0.5 ] [ 0.93091 0.2371 0.5 ] [ 0.7629 0.93091 0.5 ] [ 0.2371 0.06909 0.5 ] [ 0.123105 0.143177 0 ] [ 0.143177 0.876895 0 ] [ 0.856823 0.123105 0 ] [ 0.876895 0.856823 0 ] [ 0.376895 0.643177 0.5 ] [ 0.623105 0.356823 0.5 ] [ 0.643177 0.623105 0.5 ] [ 0.356823 0.376895 0.5 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0.319125 0.023334 0 ] [ 0.023334 0.680875 0 ] [ 0.976666 0.319125 0 ] [ 0.680875 0.976666 0 ] [ 0.180875 0.523334 0.5 ] [ 0.819125 0.476666 0.5 ] [ 0.523334 0.819125 0.5 ] [ 0.476666 0.180875 0.5 ] [ 0.67845 0.17845 0.25 ] [ 0.17845 0.32155 0.25 ] [ 0.82155 0.67845 0.25 ] [ 0.32155 0.82155 0.25 ] [ 0.32155 0.82155 0.75 ] [ 0.82155 0.67845 0.75 ] [ 0.17845 0.32155 0.75 ] [ 0.67845 0.17845 0.75 ] [ 0 0 0.24224 ] [ 0.5 0.5 0.25776 ] [ 0 0 0.75776 ] [ 0.5 0.5 0.74224 ] ] } "species" { "source-value" [ "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.28809662 "source-unit" "angstrom" } "c" { "source-value" 5.39049869 "source-unit" "angstrom" } }