{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.018146 0.75 0.730542 ] [ 0.481854 0.75 0.230542 ] [ 0.981854 0.25 0.269458 ] [ 0.518146 0.25 0.769458 ] [ 0.583325 0.75 0.900857 ] [ 0.916675 0.75 0.400857 ] [ 0.416675 0.25 0.099143 ] [ 0.083325 0.25 0.599143 ] [ 0.720404 0.25 0.123458 ] [ 0.226511 0.450283 0.671838 ] [ 0.726511 0.549717 0.828162 ] [ 0.773489 0.950283 0.328162 ] [ 0.273489 0.049717 0.171838 ] [ 0.773489 0.549717 0.328162 ] [ 0.273489 0.450283 0.171838 ] [ 0.226511 0.049717 0.671838 ] [ 0.279596 0.75 0.876542 ] [ 0.779596 0.25 0.623458 ] [ 0.726511 0.950283 0.828162 ] [ 0.220404 0.75 0.376542 ] [ 0.644407 0.75 0.050753 ] [ 0.355593 0.25 0.949247 ] [ 0.144407 0.25 0.449247 ] [ 0.855593 0.75 0.550753 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "P" "P" "P" "P" "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" 4.97029158 "source-unit" "angstrom" } "b" { "source-value" 6.0274948 "source-unit" "angstrom" } "c" { "source-value" 10.00506238 "source-unit" "angstrom" } }