{ "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" [ [ 0.25 0.757082 0.913688 ] [ 0.75 0.242918 0.086312 ] [ 0.25 0.257082 0.586312 ] [ 0.75 0.742918 0.413688 ] [ 0.25 0.025213 0.25507 ] [ 0.75 0.974787 0.74493 ] [ 0.25 0.525213 0.24493 ] [ 0.75 0.474787 0.75507 ] [ 0.487639 0.123794 0.840203 ] [ 0.987639 0.876206 0.159797 ] [ 0.012361 0.623794 0.659797 ] [ 0.512361 0.376206 0.340203 ] [ 0.512361 0.876206 0.159797 ] [ 0.012361 0.123794 0.840203 ] [ 0.987639 0.376206 0.340203 ] [ 0.487639 0.623794 0.659797 ] [ 0.75 0.628189 0.942093 ] [ 0.25 0.371811 0.057907 ] [ 0.75 0.128189 0.557907 ] [ 0.25 0.871811 0.442093 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Te" "Te" "Te" "Te" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.00727629 "source-unit" "angstrom" } "b" { "source-value" 7.4953517 "source-unit" "angstrom" } "c" { "source-value" 11.21033143 "source-unit" "angstrom" } }