{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.790155 0 0.66127 ] [ 0.209845 0 0.33873 ] [ 0.290155 0.5 0.66127 ] [ 0.709845 0.5 0.33873 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.11259 0.199186 0.148486 ] [ 0.88741 0.199186 0.851514 ] [ 0.828057 0 0.366049 ] [ 0.171943 0 0.633951 ] [ 0.11259 0.800814 0.148486 ] [ 0.88741 0.800814 0.851514 ] [ 0.619294 0 0.688741 ] [ 0.380706 0 0.311259 ] [ 0.61259 0.699186 0.148486 ] [ 0.38741 0.699186 0.851514 ] [ 0.328057 0.5 0.366049 ] [ 0.671943 0.5 0.633951 ] [ 0.61259 0.300814 0.148486 ] [ 0.38741 0.300814 0.851514 ] [ 0.119294 0.5 0.688741 ] [ 0.880706 0.5 0.311259 ] ] } "species" { "source-value" [ "Ga" "Ga" "Ga" "Ga" "Pd" "Pd" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.4928550336 "source-unit" "angstrom" } "b" { "source-value" 9.37191513032 "source-unit" "angstrom" } "c" { "source-value" 8.09923065717 "source-unit" "angstrom" } "beta" { "source-value" 98.7543647144 "source-unit" "degree" } }