{ "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 0.995302 0.696153 ] [ 0.75 0.504698 0.196153 ] [ 0.25 0.495302 0.803847 ] [ 0.75 0.004698 0.303847 ] [ 0.25 0.650816 0.429313 ] [ 0.75 0.349184 0.570687 ] [ 0.25 0.150816 0.070687 ] [ 0.75 0.849184 0.929313 ] [ 0.25 0.718431 0.078515 ] [ 0.75 0.281569 0.921485 ] [ 0.25 0.218431 0.421485 ] [ 0.75 0.781569 0.578515 ] [ 0.996458 0.191191 0.852226 ] [ 0.496458 0.808809 0.147774 ] [ 0.503542 0.691191 0.647774 ] [ 0.003542 0.308809 0.352226 ] [ 0.003542 0.808809 0.147774 ] [ 0.503542 0.191191 0.852226 ] [ 0.496458 0.308809 0.352226 ] [ 0.996458 0.691191 0.647774 ] [ 0.25 0.81163 0.921591 ] [ 0.75 0.18837 0.078409 ] [ 0.25 0.31163 0.578409 ] [ 0.75 0.68837 0.421591 ] [ 0.75 0.011489 0.5787 ] [ 0.25 0.988511 0.4213 ] [ 0.25 0.488511 0.0787 ] [ 0.75 0.511489 0.9213 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "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" 6.00512888 "source-unit" "angstrom" } "b" { "source-value" 7.73476756 "source-unit" "angstrom" } "c" { "source-value" 10.71257563 "source-unit" "angstrom" } }