{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmme" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.147676 0.21875 ] [ 0.25 0.852324 0.78125 ] [ 0.75 0.852324 0.21875 ] [ 0.25 0.147676 0.78125 ] [ 0.25 0.647676 0.21875 ] [ 0.75 0.352324 0.78125 ] [ 0.25 0.352324 0.21875 ] [ 0.75 0.647676 0.78125 ] [ 0.75 0 0.786504 ] [ 0.25 0 0.213496 ] [ 0.25 0.5 0.786504 ] [ 0.75 0.5 0.213496 ] [ 0 0.75 0 ] [ 0.5 0.75 0 ] [ 0.5 0.25 0 ] [ 0 0.25 0 ] [ 0.5 0.75 0.5 ] [ 0 0.75 0.5 ] [ 0 0.25 0.5 ] [ 0.5 0.25 0.5 ] ] } "species" { "source-value" [ "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "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" 5.83023054775 "source-unit" "angstrom" } "b" { "source-value" 12.8200166373 "source-unit" "angstrom" } "c" { "source-value" 5.86879327 "source-unit" "angstrom" } }