{ "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" [ [ 0.75 0.674399 0.083961 ] [ 0.25 0.325601 0.916039 ] [ 0.75 0.174399 0.416039 ] [ 0.25 0.825601 0.583961 ] [ 0.25 0.521624 0.28398 ] [ 0.75 0.478376 0.71602 ] [ 0.75 0.978376 0.78398 ] [ 0.25 0.021624 0.21602 ] [ 0.25 0.82454 0.935957 ] [ 0.75 0.17546 0.064043 ] [ 0.25 0.32454 0.564043 ] [ 0.75 0.67546 0.435957 ] [ 0.009323 0.177163 0.613136 ] [ 0.509323 0.822837 0.386864 ] [ 0.490677 0.677163 0.886864 ] [ 0.990677 0.322837 0.113136 ] [ 0.990677 0.822837 0.386864 ] [ 0.490677 0.177163 0.613136 ] [ 0.509323 0.322837 0.113136 ] [ 0.009323 0.677163 0.886864 ] [ 0.75 0.774296 0.59243 ] [ 0.25 0.225704 0.40757 ] [ 0.75 0.274296 0.90757 ] [ 0.25 0.725704 0.09243 ] [ 0.5 0 0 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.75 0.528553 0.303973 ] [ 0.75 0.028553 0.196027 ] [ 0.25 0.471447 0.696027 ] [ 0.25 0.971447 0.803973 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "W" "W" "W" "W" "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" 5.81031418 "source-unit" "angstrom" } "b" { "source-value" 7.56529768 "source-unit" "angstrom" } "c" { "source-value" 11.71993905 "source-unit" "angstrom" } }