{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.770978 0.015272 0.566982 ] [ 0.229022 0.515272 0.433018 ] [ 0.229022 0.984728 0.433018 ] [ 0.770978 0.484728 0.566982 ] [ 0.61072 0.25 0.835383 ] [ 0.721314 0.953666 0.047711 ] [ 0.721314 0.546334 0.047711 ] [ 0.278686 0.453666 0.952289 ] [ 0.38928 0.75 0.164617 ] [ 0.278686 0.046334 0.952289 ] [ 0.628675 0.25 0.219045 ] [ 0.371325 0.75 0.780955 ] [ 0.099875 0.919043 0.684691 ] [ 0.892748 0.093497 0.876646 ] [ 0.260827 0.25 0.137165 ] [ 0.49929 0.002965 0.701127 ] [ 0.107252 0.906503 0.123354 ] [ 0.900125 0.080957 0.315309 ] [ 0.50071 0.502965 0.298873 ] [ 0.669031 0.25 0.538853 ] [ 0.107252 0.593497 0.123354 ] [ 0.7592 0.75 0.246809 ] [ 0.50071 0.997035 0.298873 ] [ 0.739173 0.75 0.862835 ] [ 0.900125 0.419043 0.315309 ] [ 0.2408 0.25 0.753191 ] [ 0.330969 0.75 0.461147 ] [ 0.49929 0.497035 0.701127 ] [ 0.892748 0.406503 0.876646 ] [ 0.099875 0.580957 0.684691 ] [ 0.552058 0.38052 0.013645 ] [ 0.447942 0.61948 0.986355 ] [ 0.552058 0.11948 0.013645 ] [ 0.447942 0.88052 0.986355 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.30739505557 "source-unit" "angstrom" } "b" { "source-value" 11.57029909 "source-unit" "angstrom" } "c" { "source-value" 9.39062126206 "source-unit" "angstrom" } "beta" { "source-value" 106.897610653 "source-unit" "degree" } }