{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.153219 0 0.540442 ] [ 0 0 0 ] [ 0.846781 0 0.459558 ] [ 0.653219 0.5 0.540442 ] [ 0.5 0.5 0 ] [ 0.346781 0.5 0.459558 ] [ 0.811255 0.5 0.12627 ] [ 0.188745 0.5 0.87373 ] [ 0.311255 0 0.12627 ] [ 0.688745 0 0.87373 ] [ 0.910573 0.5 0.800117 ] [ 0.089427 0.5 0.199883 ] [ 0.410573 0 0.800117 ] [ 0.589427 0 0.199883 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.832522 0.5 0.447915 ] [ 0.167478 0.5 0.552085 ] [ 0.182801 0.728687 0.124709 ] [ 0.817199 0.728687 0.875291 ] [ 0.817199 0.271313 0.875291 ] [ 0.182801 0.271313 0.124709 ] [ 0.017 0.720557 0.717637 ] [ 0.983 0.720557 0.282363 ] [ 0.017 0.279443 0.717637 ] [ 0.983 0.279443 0.282363 ] [ 0.332522 0 0.447915 ] [ 0.667478 0 0.552085 ] [ 0.682801 0.228687 0.124709 ] [ 0.317199 0.228687 0.875291 ] [ 0.317199 0.771313 0.875291 ] [ 0.682801 0.771313 0.124709 ] [ 0.517 0.220557 0.717637 ] [ 0.483 0.220557 0.282363 ] [ 0.517 0.779443 0.717637 ] [ 0.483 0.779443 0.282363 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "Cu" "Cu" "Cu" "Cu" "Pt" "Pt" "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" 12.60486446 "source-unit" "angstrom" } "b" { "source-value" 5.8767952 "source-unit" "angstrom" } "c" { "source-value" 7.53128675 "source-unit" "angstrom" } "beta" { "source-value" 105.53229169 "source-unit" "degree" } }