{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.000693 0.568413 0.256805 ] [ 0.49813 0.300517 0.994143 ] [ 0.50187 0.800517 0.005857 ] [ 0.999307 0.068413 0.743195 ] [ 0.004521 0.061751 0.261967 ] [ 0.467787 0.317683 0.459154 ] [ 0.532213 0.817683 0.540846 ] [ 0.995479 0.561751 0.738033 ] [ 0.856207 0.688293 0.509666 ] [ 0.18904 0.596158 0.980289 ] [ 0.099721 0.34537 0.818908 ] [ 0.22903 0.482719 0.526025 ] [ 0.174154 0.289481 0.219218 ] [ 0.239936 0.939661 0.431438 ] [ 0.317658 0.697064 0.704082 ] [ 0.424529 0.720666 0.30991 ] [ 0.436909 0.955806 0.746618 ] [ 0.282457 0.034916 0.080419 ] [ 0.717543 0.534916 0.919581 ] [ 0.563091 0.455806 0.253382 ] [ 0.575471 0.220666 0.69009 ] [ 0.682342 0.197064 0.295918 ] [ 0.760064 0.439661 0.568562 ] [ 0.825846 0.789481 0.780782 ] [ 0.77097 0.982719 0.473975 ] [ 0.900279 0.84537 0.181092 ] [ 0.81096 0.096158 0.019711 ] [ 0.143793 0.188293 0.490334 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.62452618 "source-unit" "angstrom" } "b" { "source-value" 9.80562261 "source-unit" "angstrom" } "c" { "source-value" 8.34394728 "source-unit" "angstrom" } "beta" { "source-value" 92.83127718 "source-unit" "degree" } }