{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccme" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.15111 0.5 ] [ 0 0.84889 0 ] [ 0.5 0.84889 0.5 ] [ 0 0.15111 0 ] [ 0 0.65111 0.5 ] [ 0.5 0.34889 0 ] [ 0 0.34889 0.5 ] [ 0.5 0.65111 0 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0 0.881389 0.5 ] [ 0.5 0.118611 0 ] [ 0 0.118611 0.5 ] [ 0.5 0.881389 0 ] [ 0.711095 0 0.65717 ] [ 0.788905 0 0.15717 ] [ 0.247786 0.75 0.25 ] [ 0.752214 0.75 0.75 ] [ 0.252214 0.75 0.75 ] [ 0.747786 0.75 0.25 ] [ 0.288905 0 0.34283 ] [ 0.211095 0 0.84283 ] [ 0.5 0.381389 0.5 ] [ 0 0.618611 0 ] [ 0.5 0.618611 0.5 ] [ 0 0.381389 0 ] [ 0.211095 0.5 0.65717 ] [ 0.288905 0.5 0.15717 ] [ 0.747786 0.25 0.25 ] [ 0.252214 0.25 0.75 ] [ 0.752214 0.25 0.75 ] [ 0.247786 0.25 0.25 ] [ 0.788905 0.5 0.34283 ] [ 0.711095 0.5 0.84283 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.936308628 "source-unit" "angstrom" } "b" { "source-value" 16.0197919814 "source-unit" "angstrom" } "c" { "source-value" 6.06865458 "source-unit" "angstrom" } }