{ "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" [ [ 0.903669 0.5 0.864978 ] [ 0.860911 0 0.449958 ] [ 0.139089 0 0.550042 ] [ 0.096331 0.5 0.135022 ] [ 0.403669 0 0.864978 ] [ 0.360911 0.5 0.449958 ] [ 0.639089 0.5 0.550042 ] [ 0.596331 0 0.135022 ] [ 0.082054 0.5 0.365691 ] [ 0.917946 0.5 0.634309 ] [ 0.865486 0 0.045927 ] [ 0.173452 0.5 0.761608 ] [ 0.134514 0 0.954073 ] [ 0.826548 0.5 0.238392 ] [ 0.582054 0 0.365691 ] [ 0.417946 0 0.634309 ] [ 0.365486 0.5 0.045927 ] [ 0.673452 0 0.761608 ] [ 0.634514 0.5 0.954073 ] [ 0.326548 0 0.238392 ] [ 0.815149 0.5 0.749575 ] [ 0.76711 0 0.898613 ] [ 0.764865 0 0.58467 ] [ 0.941458 0 0.336585 ] [ 0.184851 0.5 0.250425 ] [ 0.235135 0 0.41533 ] [ 0 0.5 0 ] [ 0.23289 0 0.101387 ] [ 0.058542 0 0.663415 ] [ 0.034649 0 0.835564 ] [ 0 0.5 0.5 ] [ 0.965351 0 0.164436 ] [ 0.315149 0 0.749575 ] [ 0.26711 0.5 0.898613 ] [ 0.264865 0.5 0.58467 ] [ 0.441458 0.5 0.336585 ] [ 0.684851 0 0.250425 ] [ 0.735135 0.5 0.41533 ] [ 0.5 0 0 ] [ 0.73289 0.5 0.101387 ] [ 0.558542 0.5 0.663415 ] [ 0.534649 0.5 0.835564 ] [ 0.5 0 0.5 ] [ 0.465351 0.5 0.164436 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.7729766171 "source-unit" "angstrom" } "b" { "source-value" 4.12867817 "source-unit" "angstrom" } "c" { "source-value" 21.0657759807 "source-unit" "angstrom" } "beta" { "source-value" 92.3741297918 "source-unit" "degree" } }