{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.600983 0.974149 0.834449 ] [ 0.899017 0.525851 0.334449 ] [ 0.399017 0.474149 0.165551 ] [ 0.100983 0.025851 0.665551 ] [ 0.399017 0.025851 0.165551 ] [ 0.100983 0.474149 0.665551 ] [ 0.600983 0.525851 0.834449 ] [ 0.899017 0.974149 0.334449 ] [ 0.098239 0.75 0.963316 ] [ 0.401761 0.75 0.463316 ] [ 0.901761 0.25 0.036684 ] [ 0.598239 0.25 0.536684 ] [ 0.810743 0.75 0.603596 ] [ 0.689257 0.75 0.103596 ] [ 0.189257 0.25 0.396404 ] [ 0.310743 0.25 0.896404 ] [ 0.339228 0.75 0.730762 ] [ 0.160772 0.75 0.230762 ] [ 0.660772 0.25 0.269238 ] [ 0.839228 0.25 0.769238 ] [ 0.694135 0.933847 0.572426 ] [ 0.805865 0.566153 0.072426 ] [ 0.305865 0.433847 0.427574 ] [ 0.194135 0.066153 0.927574 ] [ 0.305865 0.066153 0.427574 ] [ 0.194135 0.433847 0.927574 ] [ 0.694135 0.566153 0.572426 ] [ 0.805865 0.933847 0.072426 ] [ 0.016646 0.75 0.512001 ] [ 0.483354 0.75 0.012001 ] [ 0.983354 0.25 0.487999 ] [ 0.516646 0.25 0.987999 ] [ 0.870839 0.75 0.767487 ] [ 0.629161 0.75 0.267487 ] [ 0.129161 0.25 0.232513 ] [ 0.370839 0.25 0.732513 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Al" "Al" "Al" "Al" "H" "H" "H" "H" "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" 7.33996057 "source-unit" "angstrom" } "b" { "source-value" 8.27268426 "source-unit" "angstrom" } "c" { "source-value" 10.62661884 "source-unit" "angstrom" } }