{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.110348 0.25 ] [ 0 0.889652 0.75 ] [ 0.5 0.610348 0.25 ] [ 0.5 0.389652 0.75 ] [ 0.5 0.864315 0.430046 ] [ 0.5 0.864315 0.069954 ] [ 0.5 0.135685 0.569954 ] [ 0.5 0.135685 0.930046 ] [ 0 0.364315 0.430046 ] [ 0 0.364315 0.069954 ] [ 0 0.635685 0.569954 ] [ 0 0.635685 0.930046 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.930616 0.25 ] [ 0.5 0.759554 0.600142 ] [ 0.5 0.759554 0.899858 ] [ 0.5 0.069384 0.75 ] [ 0.5 0.240446 0.399858 ] [ 0.5 0.240446 0.100142 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.430616 0.25 ] [ 0 0.259554 0.600142 ] [ 0 0.259554 0.899858 ] [ 0 0.569384 0.75 ] [ 0 0.740446 0.399858 ] [ 0 0.740446 0.100142 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "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" 3.3820817 "source-unit" "angstrom" } "b" { "source-value" 11.13200772 "source-unit" "angstrom" } "c" { "source-value" 11.31706785 "source-unit" "angstrom" } }