{ "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" [ [ 0.949617 0.011186 0.746466 ] [ 0.550383 0.511186 0.253534 ] [ 0.449617 0.488814 0.746466 ] [ 0.050383 0.988814 0.253534 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.690166 0.302601 0.548687 ] [ 0.809834 0.802601 0.451313 ] [ 0.206378 0.195018 0.944221 ] [ 0.293622 0.695018 0.055779 ] [ 0.309834 0.697399 0.451313 ] [ 0.190166 0.197399 0.548687 ] [ 0.793622 0.804982 0.055779 ] [ 0.706378 0.304982 0.944221 ] [ 0.542313 0.901251 0.749437 ] [ 0.957687 0.401251 0.250563 ] [ 0.042313 0.598749 0.749437 ] [ 0.457687 0.098749 0.250563 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Mo" "Mo" "Mo" "Mo" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.74760517602 "source-unit" "angstrom" } "b" { "source-value" 5.5329088164 "source-unit" "angstrom" } "c" { "source-value" 7.90780226817 "source-unit" "angstrom" } "beta" { "source-value" 90.5956899859 "source-unit" "degree" } }