{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnmm" } "basis-atom-coordinates" { "source-value" [ [ 0.86651 0.25 0.75 ] [ 0.13349 0.75 0.25 ] [ 0.554094 0.25 0.25 ] [ 0.445906 0.75 0.75 ] [ 0.502226 0.75 0.49435 ] [ 0.502226 0.75 0.00565 ] [ 0.497774 0.25 0.50565 ] [ 0.497774 0.25 0.99435 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.832773 0.75 0.414546 ] [ 0.832773 0.75 0.085454 ] [ 0.167227 0.25 0.585454 ] [ 0.167227 0.25 0.914546 ] [ 0.168643 0.75 0.579713 ] [ 0.168643 0.75 0.920287 ] [ 0.831357 0.25 0.420287 ] [ 0.831357 0.25 0.079713 ] [ 0.665203 0.502793 0.587374 ] [ 0.665203 0.997207 0.912626 ] [ 0.334797 0.002793 0.412626 ] [ 0.334797 0.497207 0.087374 ] [ 0.334797 0.497207 0.412626 ] [ 0.334797 0.002793 0.087374 ] [ 0.665203 0.997207 0.587374 ] [ 0.665203 0.502793 0.912626 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "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" 5.28465553 "source-unit" "angstrom" } "b" { "source-value" 6.09191276 "source-unit" "angstrom" } "c" { "source-value" 12.40340236 "source-unit" "angstrom" } }