{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.245573 0.489441 0.216477 ] [ 0.245573 0.010559 0.216477 ] [ 0.754427 0.510559 0.783523 ] [ 0.754427 0.989441 0.783523 ] [ 0.781053 0.75 0.372609 ] [ 0.218947 0.25 0.627391 ] [ 0.709152 0.25 0.428212 ] [ 0.290848 0.75 0.571788 ] [ 0.73049 0.75 0.091492 ] [ 0.26951 0.25 0.908508 ] [ 0.303269 0.25 0.033666 ] [ 0.936037 0.75 0.151078 ] [ 0.557354 0.75 0.173573 ] [ 0.778521 0.073167 0.353568 ] [ 0.778521 0.426833 0.353568 ] [ 0.16921 0.75 0.42868 ] [ 0.442839 0.25 0.443479 ] [ 0.557161 0.75 0.556521 ] [ 0.83079 0.25 0.57132 ] [ 0.221479 0.573167 0.646432 ] [ 0.221479 0.926833 0.646432 ] [ 0.442646 0.25 0.826427 ] [ 0.063963 0.25 0.848922 ] [ 0.696731 0.75 0.966334 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Sm" "Sm" "P" "P" "C" "C" "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" 5.8293726 "source-unit" "angstrom" } "b" { "source-value" 7.27377864 "source-unit" "angstrom" } "c" { "source-value" 10.03556563 "source-unit" "angstrom" } "beta" { "source-value" 92.55092487 "source-unit" "degree" } }