{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.004146 0.75 0.730429 ] [ 0.504146 0.25 0.769571 ] [ 0.995854 0.25 0.269571 ] [ 0.495854 0.75 0.230429 ] [ 0.582133 0.75 0.910914 ] [ 0.917867 0.75 0.410914 ] [ 0.417867 0.25 0.089086 ] [ 0.082133 0.25 0.589086 ] [ 0.751701 0.991594 0.334352 ] [ 0.248299 0.491594 0.665648 ] [ 0.748299 0.508406 0.834352 ] [ 0.785176 0.25 0.08937 ] [ 0.214824 0.75 0.91063 ] [ 0.714824 0.25 0.58937 ] [ 0.246294 0.25 0.427378 ] [ 0.285176 0.75 0.41063 ] [ 0.753706 0.75 0.572622 ] [ 0.253706 0.25 0.927378 ] [ 0.751701 0.508406 0.334352 ] [ 0.746294 0.75 0.072622 ] [ 0.748299 0.991594 0.834352 ] [ 0.248299 0.008406 0.665648 ] [ 0.251701 0.491594 0.165648 ] [ 0.251701 0.008406 0.165648 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Zn" "Zn" "Zn" "Zn" "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" 6.14766789 "source-unit" "angstrom" } "b" { "source-value" 7.48687535 "source-unit" "angstrom" } "c" { "source-value" 12.90983622 "source-unit" "angstrom" } }