{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmab" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.905779 0.751703 ] [ 0.25 0.094221 0.248297 ] [ 0.75 0.405779 0.248297 ] [ 0.25 0.594221 0.751703 ] [ 0.75 0.511266 0.884052 ] [ 0.25 0.488734 0.115948 ] [ 0.75 0.011266 0.115948 ] [ 0.25 0.988734 0.884052 ] [ 0 0.75 0.382885 ] [ 0.5 0.25 0.617115 ] [ 0 0.25 0.617115 ] [ 0.5 0.75 0.382885 ] [ 0.75 0.549852 0.582934 ] [ 0.25 0.450148 0.417066 ] [ 0.75 0.049852 0.417066 ] [ 0.25 0.950148 0.582934 ] [ 0 0.75 0.049484 ] [ 0.5 0.25 0.950516 ] [ 0 0.25 0.950516 ] [ 0.5 0.75 0.049484 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 4.98411146 "source-unit" "angstrom" } "b" { "source-value" 7.06321311 "source-unit" "angstrom" } "c" { "source-value" 7.44727189 "source-unit" "angstrom" } }