{ "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" [ [ 0.75 0.728307 0.99589 ] [ 0.25 0.271693 0.00411 ] [ 0.75 0.228307 0.50411 ] [ 0.25 0.771693 0.49589 ] [ 0.75 0.990313 0.24024 ] [ 0.25 0.009687 0.75976 ] [ 0.75 0.490313 0.25976 ] [ 0.25 0.509687 0.74024 ] [ 0.75 0.758616 0.716522 ] [ 0.25 0.241384 0.283478 ] [ 0.75 0.258616 0.783478 ] [ 0.25 0.741384 0.216522 ] [ 0.75 0.942144 0.617817 ] [ 0.25 0.057856 0.382183 ] [ 0.75 0.442144 0.882183 ] [ 0.25 0.557856 0.117817 ] [ 0.75 0.744538 0.318296 ] [ 0.25 0.255462 0.681704 ] [ 0.75 0.244538 0.181704 ] [ 0.25 0.755462 0.818296 ] [ 0.75 0.587958 0.605517 ] [ 0.25 0.412042 0.394483 ] [ 0.75 0.087958 0.894483 ] [ 0.25 0.912042 0.105517 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "Cu" "Cu" "Cu" "Cu" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.30995905 "source-unit" "angstrom" } "b" { "source-value" 11.2473943 "source-unit" "angstrom" } "c" { "source-value" 14.03239311 "source-unit" "angstrom" } }