{ "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" [ [ 0.276546 0.003049 0.300977 ] [ 0.223454 0.503049 0.199023 ] [ 0.723454 0.996951 0.699023 ] [ 0.776546 0.496951 0.800977 ] [ 0.731965 0.339617 0.426792 ] [ 0.768035 0.839617 0.073208 ] [ 0.268035 0.660383 0.573208 ] [ 0.231965 0.160383 0.926792 ] [ 0.760937 0.779867 0.416582 ] [ 0.739063 0.279867 0.083418 ] [ 0.239063 0.220133 0.583418 ] [ 0.260937 0.720133 0.916582 ] [ 0.835774 0.680596 0.570428 ] [ 0.664226 0.180596 0.929572 ] [ 0.164226 0.319404 0.429572 ] [ 0.335774 0.819404 0.070428 ] [ 0.506043 0.674831 0.363002 ] [ 0.993957 0.174831 0.136998 ] [ 0.493957 0.325169 0.636998 ] [ 0.006043 0.825169 0.863002 ] [ 0.975095 0.744409 0.308834 ] [ 0.524905 0.244409 0.191166 ] [ 0.024905 0.255591 0.691166 ] [ 0.475095 0.755591 0.808834 ] [ 0.28812 0.992794 0.563512 ] [ 0.21188 0.492794 0.936488 ] [ 0.71188 0.007206 0.436488 ] [ 0.78812 0.507206 0.063512 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "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" 6.23985800271 "source-unit" "angstrom" } "b" { "source-value" 7.77455304 "source-unit" "angstrom" } "c" { "source-value" 10.683346932 "source-unit" "angstrom" } "beta" { "source-value" 93.8579526703 "source-unit" "degree" } }