{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.047853 0.5 0.765628 ] [ 0.952147 0.5 0.234372 ] [ 0.547853 0 0.765628 ] [ 0.452147 0 0.234372 ] [ 0.119858 0 0.09325 ] [ 0.175426 0 0.444679 ] [ 0.241885 0 0.763494 ] [ 0.758115 0 0.236506 ] [ 0.824574 0 0.555321 ] [ 0.880142 0 0.90675 ] [ 0.619858 0.5 0.09325 ] [ 0.675426 0.5 0.444679 ] [ 0.741885 0.5 0.763494 ] [ 0.258115 0.5 0.236506 ] [ 0.324574 0.5 0.555321 ] [ 0.380142 0.5 0.90675 ] [ 0.204024 0.5 0.420879 ] [ 0.795976 0.5 0.579121 ] [ 0.704024 0 0.420879 ] [ 0.295976 0 0.579121 ] [ 0.075833 0 0.287366 ] [ 0.127696 0 0.618469 ] [ 0.162124 0 0.909413 ] [ 0.137875 0.5 0.108826 ] [ 0.757242 0 0.771738 ] [ 0.242758 0 0.228262 ] [ 0.862125 0.5 0.891174 ] [ 0.837876 0 0.090587 ] [ 0.872304 0 0.381531 ] [ 0.924167 0 0.712634 ] [ 0 0 0 ] [ 0.575833 0.5 0.287366 ] [ 0.627696 0.5 0.618469 ] [ 0.662124 0.5 0.909413 ] [ 0.637875 0 0.108826 ] [ 0.257242 0.5 0.771738 ] [ 0.742758 0.5 0.228262 ] [ 0.362125 0 0.891174 ] [ 0.337876 0.5 0.090587 ] [ 0.372304 0.5 0.381531 ] [ 0.424167 0.5 0.712634 ] [ 0.5 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "N" "N" "N" "N" "O" "O" "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" 15.35938571 "source-unit" "angstrom" } "b" { "source-value" 3.95550414 "source-unit" "angstrom" } "c" { "source-value" 9.20173851 "source-unit" "angstrom" } "beta" { "source-value" 98.64286255 "source-unit" "degree" } }