{ "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 0.223987 0.980473 ] [ 0.75 0.276013 0.480473 ] [ 0.25 0.723987 0.519527 ] [ 0.75 0.776013 0.019527 ] [ 0.75 0.821095 0.752429 ] [ 0.75 0.083252 0.724281 ] [ 0.25 0.678905 0.252429 ] [ 0.75 0.321095 0.747571 ] [ 0.25 0.534868 0.898489 ] [ 0.75 0.583252 0.775719 ] [ 0.25 0.949539 0.845431 ] [ 0.75 0.550461 0.345431 ] [ 0.75 0.050461 0.154569 ] [ 0.75 0.465132 0.101511 ] [ 0.25 0.178905 0.247571 ] [ 0.25 0.416748 0.224281 ] [ 0.75 0.965132 0.398489 ] [ 0.25 0.449539 0.654569 ] [ 0.25 0.916748 0.275719 ] [ 0.25 0.034868 0.601511 ] [ 0.25 0.73441 0.822658 ] [ 0.75 0.76559 0.322658 ] [ 0.25 0.465808 0.389758 ] [ 0.25 0.965808 0.110242 ] [ 0.25 0.23441 0.677342 ] [ 0.75 0.034192 0.889758 ] [ 0.75 0.928549 0.600965 ] [ 0.75 0.534192 0.610242 ] [ 0.75 0.428549 0.899035 ] [ 0.25 0.571451 0.100965 ] [ 0.25 0.071451 0.399035 ] [ 0.75 0.26559 0.177342 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.98503347 "source-unit" "angstrom" } "b" { "source-value" 10.83591638 "source-unit" "angstrom" } "c" { "source-value" 13.41404155 "source-unit" "angstrom" } }