{ "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 0.050941 0.821836 ] [ 0.75 0.449059 0.321836 ] [ 0.25 0.550941 0.678164 ] [ 0.75 0.949059 0.178164 ] [ 0.75 0.235714 0.602292 ] [ 0.75 0.852067 0.592662 ] [ 0.25 0.147933 0.407338 ] [ 0.75 0.352067 0.907338 ] [ 0.75 0.735714 0.897708 ] [ 0.25 0.264286 0.102292 ] [ 0.25 0.764286 0.397708 ] [ 0.25 0.647933 0.092662 ] [ 0.75 0.234212 0.779409 ] [ 0.25 0.324561 0.931038 ] [ 0.75 0.300653 0.083218 ] [ 0.75 0.507359 0.850096 ] [ 0.25 0.492641 0.149904 ] [ 0.25 0.699347 0.916782 ] [ 0.25 0.992641 0.350096 ] [ 0.25 0.265788 0.279409 ] [ 0.75 0.800653 0.416782 ] [ 0.25 0.59965 0.424277 ] [ 0.75 0.734212 0.720591 ] [ 0.25 0.824561 0.568962 ] [ 0.75 0.675439 0.068962 ] [ 0.75 0.90035 0.924277 ] [ 0.75 0.40035 0.575723 ] [ 0.75 0.175439 0.431038 ] [ 0.25 0.199347 0.583218 ] [ 0.75 0.007359 0.649904 ] [ 0.25 0.09965 0.075723 ] [ 0.25 0.765788 0.220591 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "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" 3.94525054 "source-unit" "angstrom" } "b" { "source-value" 10.52300339 "source-unit" "angstrom" } "c" { "source-value" 11.00939889 "source-unit" "angstrom" } }