{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.810555 0.496567 0.713537 ] [ 0.689445 0.996567 0.786463 ] [ 0.310555 0.003433 0.213537 ] [ 0.189445 0.503433 0.286463 ] [ 0.310555 0.996567 0.713537 ] [ 0.189445 0.496567 0.786463 ] [ 0.810555 0.503433 0.213537 ] [ 0.689445 0.003433 0.286463 ] [ 0 0.988314 0.75 ] [ 0 0.011686 0.25 ] [ 0.5 0.488314 0.75 ] [ 0.5 0.511686 0.25 ] [ 0.804662 0.881569 0.641308 ] [ 0.132003 0.750958 0.469468 ] [ 0.867997 0.750958 0.030532 ] [ 0.304662 0.618431 0.141308 ] [ 0.912828 0.154978 0.918913 ] [ 0 0.37619 0.25 ] [ 0.412828 0.345022 0.418913 ] [ 0.587172 0.654978 0.581087 ] [ 0 0.62381 0.75 ] [ 0.087172 0.845022 0.081087 ] [ 0.695338 0.381569 0.858692 ] [ 0.132003 0.249042 0.969468 ] [ 0.867997 0.249042 0.530532 ] [ 0.195338 0.118431 0.358692 ] [ 0.304662 0.381569 0.641308 ] [ 0.632003 0.250958 0.469468 ] [ 0.367997 0.250958 0.030532 ] [ 0.804662 0.118431 0.141308 ] [ 0.412828 0.654978 0.918913 ] [ 0.5 0.87619 0.25 ] [ 0.912828 0.845022 0.418913 ] [ 0.087172 0.154978 0.581087 ] [ 0.5 0.12381 0.75 ] [ 0.587172 0.345022 0.081087 ] [ 0.195338 0.881569 0.858692 ] [ 0.632003 0.749042 0.969468 ] [ 0.367997 0.749042 0.530532 ] [ 0.695338 0.618431 0.358692 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 16.52459767 "source-unit" "angstrom" } "b" { "source-value" 8.16703222 "source-unit" "angstrom" } "c" { "source-value" 10.16389991 "source-unit" "angstrom" } "beta" { "source-value" 123.68927192 "source-unit" "degree" } }