{ "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" [ [ 0.304443 0 0.650668 ] [ 0 0.695839 0 ] [ 0 0.304161 0 ] [ 0.695557 0 0.349332 ] [ 0.804443 0.5 0.650668 ] [ 0.5 0.195839 0 ] [ 0.5 0.804161 0 ] [ 0.195557 0.5 0.349332 ] [ 0.317878 0 0.158381 ] [ 0 0.682993 0.5 ] [ 0 0.317007 0.5 ] [ 0.682122 0 0.841619 ] [ 0.817878 0.5 0.158381 ] [ 0.5 0.182993 0.5 ] [ 0.5 0.817007 0.5 ] [ 0.182122 0.5 0.841619 ] [ 0.162721 0.17631 0.579652 ] [ 0.162721 0.82369 0.579652 ] [ 0.823401 0.162617 0.910266 ] [ 0.823401 0.837383 0.910266 ] [ 0.347473 0 0.927223 ] [ 0.349807 0 0.420037 ] [ 0.000152 0.348025 0.746005 ] [ 0.000152 0.651975 0.746005 ] [ 0.999848 0.651975 0.253995 ] [ 0.999848 0.348025 0.253995 ] [ 0.650193 0 0.579963 ] [ 0.652527 0 0.072777 ] [ 0.176599 0.837383 0.089734 ] [ 0.176599 0.162617 0.089734 ] [ 0.837279 0.17631 0.420348 ] [ 0.837279 0.82369 0.420348 ] [ 0.662721 0.67631 0.579652 ] [ 0.662721 0.32369 0.579652 ] [ 0.323401 0.662617 0.910266 ] [ 0.323401 0.337383 0.910266 ] [ 0.847473 0.5 0.927223 ] [ 0.849807 0.5 0.420037 ] [ 0.500152 0.848025 0.746005 ] [ 0.500152 0.151975 0.746005 ] [ 0.499848 0.151975 0.253995 ] [ 0.499848 0.848025 0.253995 ] [ 0.150193 0.5 0.579963 ] [ 0.152527 0.5 0.072777 ] [ 0.676599 0.337383 0.089734 ] [ 0.676599 0.662617 0.089734 ] [ 0.337279 0.67631 0.420348 ] [ 0.337279 0.32369 0.420348 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "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" 15.38172495 "source-unit" "angstrom" } "b" { "source-value" 13.8731618 "source-unit" "angstrom" } "c" { "source-value" 13.0627755 "source-unit" "angstrom" } "beta" { "source-value" 115.29773354 "source-unit" "degree" } }