{ "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 0 0 ] [ 0.5 0.5 0.5 ] [ 0.789168 0.986818 0.347392 ] [ 0.710832 0.486818 0.152608 ] [ 0.210832 0.013182 0.652608 ] [ 0.289168 0.513182 0.847392 ] [ 0.449361 0.818243 0.784971 ] [ 0.050639 0.318243 0.715029 ] [ 0.949361 0.681757 0.284971 ] [ 0.550639 0.181757 0.215029 ] [ 0.711023 0.081404 0.398093 ] [ 0.788977 0.581404 0.101907 ] [ 0.199936 0.351109 0.541854 ] [ 0.300064 0.851109 0.958146 ] [ 0.800064 0.648891 0.458146 ] [ 0.699936 0.148891 0.041854 ] [ 0.74317 0.368239 0.684899 ] [ 0.75683 0.868239 0.815101 ] [ 0.25683 0.631761 0.315101 ] [ 0.24317 0.131761 0.184899 ] [ 0.084929 0.135198 0.779708 ] [ 0.415071 0.635198 0.720292 ] [ 0.915071 0.864802 0.220292 ] [ 0.584929 0.364802 0.279708 ] [ 0.211023 0.418596 0.898093 ] [ 0.288977 0.918596 0.601907 ] ] } "species" { "source-value" [ "Mg" "Mg" "H" "H" "H" "H" "Se" "Se" "Se" "Se" "O" "O" "O" "O" "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" 5.21220251119 "source-unit" "angstrom" } "b" { "source-value" 8.6906188 "source-unit" "angstrom" } "c" { "source-value" 7.61958530013 "source-unit" "angstrom" } "beta" { "source-value" 98.4946427612 "source-unit" "degree" } }