{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.057799 0.75 ] [ 0 0.942201 0.25 ] [ 0.5 0.935416 0.25 ] [ 0.5 0.064584 0.75 ] [ 0 0.18969 0.25 ] [ 0 0.81031 0.75 ] [ 0.5 0.557799 0.75 ] [ 0.5 0.442201 0.25 ] [ 0 0.435416 0.25 ] [ 0 0.564584 0.75 ] [ 0.5 0.68969 0.25 ] [ 0.5 0.31031 0.75 ] [ 0.352208 0.181776 0.156571 ] [ 0.647792 0.181776 0.343429 ] [ 0.647792 0.818224 0.843429 ] [ 0.352208 0.818224 0.656571 ] [ 0.852208 0.681776 0.156571 ] [ 0.147792 0.681776 0.343429 ] [ 0.147792 0.318224 0.843429 ] [ 0.852208 0.318224 0.656571 ] [ 0.7527 0.80178 0.20349 ] [ 0.2473 0.80178 0.29651 ] [ 0.73888 0.072665 0.254222 ] [ 0.26112 0.072665 0.245778 ] [ 0.26112 0.927335 0.745778 ] [ 0.73888 0.927335 0.754222 ] [ 0.7527 0.19822 0.70349 ] [ 0.2473 0.19822 0.79651 ] [ 0.2527 0.30178 0.20349 ] [ 0.7473 0.30178 0.29651 ] [ 0.23888 0.572665 0.254222 ] [ 0.76112 0.572665 0.245778 ] [ 0.76112 0.427335 0.745778 ] [ 0.23888 0.427335 0.754222 ] [ 0.2527 0.69822 0.70349 ] [ 0.7473 0.69822 0.79651 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.67967214942 "source-unit" "angstrom" } "b" { "source-value" 17.7052729965 "source-unit" "angstrom" } "c" { "source-value" 7.83270994231 "source-unit" "angstrom" } "beta" { "source-value" 122.675459886 "source-unit" "degree" } }