{ "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" [ [ 0.25 0.493494 0.805671 ] [ 0.75 0.506506 0.194329 ] [ 0.25 0.993494 0.694329 ] [ 0.75 0.006506 0.305671 ] [ 0.25 0.661394 0.418388 ] [ 0.75 0.338606 0.581612 ] [ 0.25 0.161394 0.081612 ] [ 0.75 0.838606 0.918388 ] [ 0.25 0.727279 0.079487 ] [ 0.75 0.272721 0.920513 ] [ 0.25 0.227279 0.420513 ] [ 0.75 0.772721 0.579487 ] [ 0.980757 0.19454 0.850105 ] [ 0.480757 0.80546 0.149895 ] [ 0.519243 0.69454 0.649895 ] [ 0.019243 0.30546 0.350105 ] [ 0.019243 0.80546 0.149895 ] [ 0.519243 0.19454 0.850105 ] [ 0.480757 0.30546 0.350105 ] [ 0.980757 0.69454 0.649895 ] [ 0.25 0.806943 0.930061 ] [ 0.75 0.193057 0.069939 ] [ 0.25 0.306943 0.569939 ] [ 0.75 0.693057 0.430061 ] [ 0.75 0.989208 0.582008 ] [ 0.25 0.010792 0.417992 ] [ 0.75 0.489208 0.917992 ] [ 0.25 0.510792 0.082008 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "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" 5.88373752 "source-unit" "angstrom" } "b" { "source-value" 7.60173015 "source-unit" "angstrom" } "c" { "source-value" 10.4133666 "source-unit" "angstrom" } }