{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.10653 0.575403 ] [ 0.75 0.89347 0.424597 ] [ 0.75 0.60653 0.924597 ] [ 0.25 0.39347 0.075403 ] [ 0.25 0.387518 0.794921 ] [ 0.75 0.612482 0.205079 ] [ 0.75 0.887518 0.705079 ] [ 0.25 0.112482 0.294921 ] [ 0.25 0.567378 0.397902 ] [ 0.75 0.432622 0.602098 ] [ 0.75 0.067378 0.102098 ] [ 0.25 0.932622 0.897902 ] [ 0.25 0.786541 0.158332 ] [ 0.75 0.213459 0.841668 ] [ 0.75 0.286541 0.341668 ] [ 0.25 0.713459 0.658332 ] [ 0.25 0.436191 0.602725 ] [ 0.75 0.563809 0.397275 ] [ 0.75 0.936191 0.897275 ] [ 0.25 0.063809 0.102725 ] [ 0.014802 0.844722 0.265407 ] [ 0.514802 0.155278 0.734593 ] [ 0.985198 0.344722 0.234593 ] [ 0.485198 0.655278 0.765407 ] [ 0.985198 0.155278 0.734593 ] [ 0.485198 0.844722 0.265407 ] [ 0.014802 0.655278 0.765407 ] [ 0.514802 0.344722 0.234593 ] [ 0.479748 0.677944 0.064697 ] [ 0.979748 0.322056 0.935303 ] [ 0.520252 0.177944 0.435303 ] [ 0.020252 0.822056 0.564697 ] [ 0.979748 0.177944 0.435303 ] [ 0.479748 0.822056 0.564697 ] [ 0.020252 0.677944 0.064697 ] [ 0.520252 0.322056 0.935303 ] ] } "species" { "source-value" [ "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "O" "O" "O" "O" "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" 5.64826302 "source-unit" "angstrom" } "b" { "source-value" 7.07063052 "source-unit" "angstrom" } "c" { "source-value" 12.13152551 "source-unit" "angstrom" } }