{ "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" [ [ 0.5 0.75 0.553076 ] [ 0 0.75 0.788619 ] [ 0 0.25 0.211381 ] [ 0.5 0.25 0.446924 ] [ 0.5 0.25 0.796605 ] [ 0.5 0.75 0.203395 ] [ 0 0.25 0.668221 ] [ 0 0.5 0.5 ] [ 0 0.75 0.331779 ] [ 0 0 0.5 ] [ 0 0.75 0.086436 ] [ 0.5 0.25 0.115651 ] [ 0.5 0.75 0.884349 ] [ 0 0.25 0.913564 ] [ 0.222016 0.469587 0.638959 ] [ 0.222016 0.030413 0.638959 ] [ 0.777984 0.969587 0.361041 ] [ 0.222016 0.969587 0.361041 ] [ 0.777984 0.469587 0.638959 ] [ 0.222016 0.530413 0.361041 ] [ 0.777984 0.030413 0.638959 ] [ 0.777984 0.530413 0.361041 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "Cl" "Cl" "Cl" "Cl" "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" 6.05308168 "source-unit" "angstrom" } "b" { "source-value" 6.65363094 "source-unit" "angstrom" } "c" { "source-value" 10.73416757 "source-unit" "angstrom" } }