{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.247437 0.017135 0.23609 ] [ 0.247437 0.482865 0.23609 ] [ 0.752563 0.517135 0.76391 ] [ 0.752563 0.982865 0.76391 ] [ 0.773343 0.75 0.363654 ] [ 0.226657 0.25 0.636346 ] [ 0.723386 0.25 0.435626 ] [ 0.276614 0.75 0.564374 ] [ 0.728368 0.75 0.101766 ] [ 0.271632 0.25 0.898234 ] [ 0.290566 0.25 0.027446 ] [ 0.930097 0.75 0.169673 ] [ 0.550421 0.75 0.18653 ] [ 0.758533 0.063361 0.348544 ] [ 0.758533 0.436639 0.348544 ] [ 0.105392 0.75 0.436986 ] [ 0.467051 0.25 0.491972 ] [ 0.532949 0.75 0.508028 ] [ 0.894608 0.25 0.563014 ] [ 0.241467 0.563361 0.651456 ] [ 0.241467 0.936639 0.651456 ] [ 0.449579 0.25 0.81347 ] [ 0.069903 0.25 0.830327 ] [ 0.709434 0.75 0.972554 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Ti" "Ti" "P" "P" "C" "C" "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" 5.73155014 "source-unit" "angstrom" } "b" { "source-value" 6.83681563 "source-unit" "angstrom" } "c" { "source-value" 9.68983887 "source-unit" "angstrom" } "beta" { "source-value" 90.90996817 "source-unit" "degree" } }