{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.473433 0.018124 0.745519 ] [ 0.526567 0.518124 0.754481 ] [ 0.526567 0.981876 0.254481 ] [ 0.473433 0.481876 0.245519 ] [ 0.102031 0.247469 0.39987 ] [ 0.897969 0.747469 0.10013 ] [ 0.897969 0.752531 0.60013 ] [ 0.102031 0.252531 0.89987 ] [ 0.348411 0.381009 0.487792 ] [ 0.651589 0.881009 0.012208 ] [ 0.651589 0.618991 0.512208 ] [ 0.348411 0.118991 0.987792 ] [ 0.135037 0.215525 0.658646 ] [ 0.864963 0.715525 0.841354 ] [ 0.864963 0.784475 0.341354 ] [ 0.135037 0.284475 0.158646 ] [ 0.11984 0.611975 0.181602 ] [ 0.88016 0.111975 0.318398 ] [ 0.88016 0.388025 0.818398 ] [ 0.11984 0.888025 0.681602 ] [ 0.843469 0.364496 0.358711 ] [ 0.156531 0.864496 0.141289 ] [ 0.156531 0.635504 0.641289 ] [ 0.843469 0.135504 0.858711 ] [ 0.62574 0.624448 0.055442 ] [ 0.37426 0.124448 0.444558 ] [ 0.37426 0.375552 0.944558 ] [ 0.62574 0.875552 0.555442 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Al" "Al" "Al" "Al" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.42003317619 "source-unit" "angstrom" } "b" { "source-value" 9.96971566 "source-unit" "angstrom" } "c" { "source-value" 7.42231286729 "source-unit" "angstrom" } "beta" { "source-value" 109.896250617 "source-unit" "degree" } }