{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.200729 0.607191 ] [ 0.75 0.700729 0.892809 ] [ 0.75 0.799271 0.392809 ] [ 0.25 0.299271 0.107191 ] [ 0.75 0.161043 0.372832 ] [ 0.75 0.432737 0.337011 ] [ 0.25 0.567263 0.662989 ] [ 0.25 0.932737 0.162989 ] [ 0.75 0.338957 0.872832 ] [ 0.25 0.661043 0.127168 ] [ 0.75 0.067263 0.837011 ] [ 0.25 0.838957 0.627168 ] [ 0.25 0.796586 0.145997 ] [ 0.75 0.296586 0.354003 ] [ 0.75 0.203414 0.854003 ] [ 0.25 0.703414 0.645997 ] [ 0.979837 0.682968 0.392612 ] [ 0.75 0.580681 0.042313 ] [ 0.75 0.911757 0.23784 ] [ 0.479837 0.182968 0.107388 ] [ 0.25 0.088243 0.76216 ] [ 0.479837 0.317032 0.607388 ] [ 0.75 0.588243 0.73784 ] [ 0.75 0.919319 0.542313 ] [ 0.25 0.419319 0.957687 ] [ 0.979837 0.817032 0.892612 ] [ 0.520163 0.817032 0.892612 ] [ 0.25 0.080681 0.457687 ] [ 0.020163 0.317032 0.607388 ] [ 0.25 0.411757 0.26216 ] [ 0.520163 0.682968 0.392612 ] [ 0.020163 0.182968 0.107388 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.58803031 "source-unit" "angstrom" } "b" { "source-value" 10.93618228 "source-unit" "angstrom" } "c" { "source-value" 11.47805652 "source-unit" "angstrom" } }