{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0 0.088545 0.5 ] [ 0.5 0.088545 0 ] [ 0.5 0.911455 0 ] [ 0 0.911455 0.5 ] [ 0.5 0.588545 0.5 ] [ 0 0.588545 0 ] [ 0 0.411455 0 ] [ 0.5 0.411455 0.5 ] [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.74798 0.75 0.75 ] [ 0.75202 0.25 0.25 ] [ 0.24798 0.75 0.75 ] [ 0.25202 0.25 0.25 ] [ 0.24798 0.25 0.75 ] [ 0.25202 0.75 0.25 ] [ 0.74798 0.25 0.75 ] [ 0.75202 0.75 0.25 ] [ 0.5 0.836637 0.5 ] [ 0 0.836637 0 ] [ 0 0.163363 0 ] [ 0.5 0.163363 0.5 ] [ 0 0.336637 0.5 ] [ 0.5 0.336637 0 ] [ 0.5 0.663363 0 ] [ 0 0.663363 0.5 ] [ 0.786679 0 0.21659 ] [ 0.213321 0 0.78341 ] [ 0.286679 0 0.28341 ] [ 0.713321 0 0.71659 ] [ 0.286679 0.5 0.21659 ] [ 0.713321 0.5 0.78341 ] [ 0.786679 0.5 0.28341 ] [ 0.213321 0.5 0.71659 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Zn" "Zn" "Zn" "Zn" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" 6.15950649744 "source-unit" "angstrom" } "b" { "source-value" 20.0462688735 "source-unit" "angstrom" } "c" { "source-value" 6.18205791 "source-unit" "angstrom" } }