{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.33054 0.233404 0.521539 ] [ 0.750434 0.441938 0.546783 ] [ 0.66946 0.766596 0.478461 ] [ 0.110156 0.948191 0.722005 ] [ 0.250434 0.058062 0.046783 ] [ 0.83054 0.266596 0.021539 ] [ 0.749566 0.941938 0.953217 ] [ 0.889844 0.051809 0.277995 ] [ 0.610156 0.551809 0.222005 ] [ 0.16946 0.733404 0.978461 ] [ 0.389844 0.448191 0.777995 ] [ 0.249566 0.558062 0.453217 ] [ 0.411998 0.982489 0.343173 ] [ 0.088002 0.482489 0.156827 ] [ 0.660461 0.655788 0.93727 ] [ 0.963958 0.343635 0.314312 ] [ 0.588002 0.017511 0.656827 ] [ 0.839539 0.155788 0.56273 ] [ 0.036042 0.656365 0.685688 ] [ 0.939545 0.768602 0.235298 ] [ 0.536042 0.843635 0.185688 ] [ 0.339539 0.344212 0.06273 ] [ 0.439545 0.731398 0.735298 ] [ 0.160461 0.844212 0.43727 ] [ 0.911998 0.517511 0.843173 ] [ 0.560455 0.268602 0.264702 ] [ 0.060455 0.231398 0.764702 ] [ 0.463958 0.156365 0.814312 ] [ 0.087201 0.913513 0.920645 ] [ 0.912799 0.086487 0.079355 ] [ 0.412799 0.413513 0.579355 ] [ 0.587201 0.586487 0.420645 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "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" 7.12705208058 "source-unit" "angstrom" } "b" { "source-value" 13.03024575 "source-unit" "angstrom" } "c" { "source-value" 12.3293652442 "source-unit" "angstrom" } "beta" { "source-value" 99.9449567425 "source-unit" "degree" } }