{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.749498 0.613843 ] [ 0.25 0.750502 0.113843 ] [ 0.25 0.250502 0.386157 ] [ 0.75 0.249498 0.886157 ] [ 0.25 0.527557 0.832671 ] [ 0.25 0.142728 0.070611 ] [ 0.75 0.472443 0.167329 ] [ 0.75 0.857272 0.929389 ] [ 0.75 0.972443 0.332671 ] [ 0.75 0.357272 0.570611 ] [ 0.25 0.642728 0.429389 ] [ 0.25 0.027557 0.667329 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.11046093 "source-unit" "angstrom" } "b" { "source-value" 6.79956322 "source-unit" "angstrom" } "c" { "source-value" 8.04557665 "source-unit" "angstrom" } }