{ "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" [ [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.378719 0.958477 0.717435 ] [ 0.121281 0.458477 0.282565 ] [ 0.621281 0.041523 0.282565 ] [ 0.878719 0.541523 0.717435 ] [ 0.167558 0.656126 0.556675 ] [ 0.332442 0.156126 0.443325 ] [ 0.832442 0.343874 0.443325 ] [ 0.667558 0.843874 0.556675 ] [ 0.145214 0.704004 0.934582 ] [ 0.354786 0.204004 0.065418 ] [ 0.527307 0.373414 0.764421 ] [ 0.972693 0.873414 0.235579 ] [ 0.472693 0.626586 0.235579 ] [ 0.027307 0.126586 0.764421 ] [ 0.645214 0.795996 0.934582 ] [ 0.854786 0.295996 0.065418 ] ] } "species" { "source-value" [ "Pd" "Pd" "Pb" "Pb" "Pb" "Pb" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.38332598336 "source-unit" "angstrom" } "b" { "source-value" 6.93277018 "source-unit" "angstrom" } "c" { "source-value" 9.7997403936 "source-unit" "angstrom" } "beta" { "source-value" 90.7092773282 "source-unit" "degree" } }