{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmmb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.25 0.318239 ] [ 0 0.25 0.561971 ] [ 0 0.75 0.681761 ] [ 0 0.75 0.438029 ] [ 0.5 0.25 0.935304 ] [ 0.5 0.25 0.192681 ] [ 0.5 0.75 0.064696 ] [ 0.5 0.75 0.807319 ] [ 0.5 0.25 0.439179 ] [ 0.5 0.75 0.317168 ] [ 0.5 0.75 0.560821 ] [ 0.5 0.25 0.682832 ] [ 0 0.25 0.806994 ] [ 0 0.75 0.938036 ] [ 0 0.25 0.061964 ] [ 0 0.75 0.193006 ] [ 0 0.25 0.93773 ] [ 0 0.75 0.06227 ] [ 0 0.25 0.437632 ] [ 0 0.25 0.680499 ] [ 0.5 0.501022 0.87206 ] [ 0.5 0.998978 0.87206 ] [ 0.5 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0.498978 0.12794 ] [ 0.5 0.001022 0.12794 ] [ 0.5 0.004226 0.257426 ] [ 0.5 0.495774 0.257426 ] [ 0.5 0.499242 0.377902 ] [ 0.5 0.000758 0.377902 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.500758 0.622098 ] [ 0.5 0.999242 0.622098 ] [ 0.5 0.995774 0.742574 ] [ 0.5 0.504226 0.742574 ] [ 0 0.75 0.804227 ] [ 0 0.25 0.195773 ] [ 0 0.75 0.319501 ] [ 0 0.75 0.562368 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "Ti" "Ti" "Ti" "Ti" "Al" "Al" "Al" "Al" "Pb" "Pb" "Pb" "Pb" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.90594428 "source-unit" "angstrom" } "b" { "source-value" 5.49646966 "source-unit" "angstrom" } "c" { "source-value" 22.05656876 "source-unit" "angstrom" } }