{ "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" [ [ 0.946143 0.335581 0.50798 ] [ 0.053857 0.335581 0.99202 ] [ 0.946143 0.664419 0.00798 ] [ 0.053857 0.664419 0.49202 ] [ 0.446143 0.835581 0.50798 ] [ 0.553857 0.835581 0.99202 ] [ 0.446143 0.164419 0.00798 ] [ 0.553857 0.164419 0.49202 ] [ 0 0.047627 0.75 ] [ 0 0.952373 0.25 ] [ 0.5 0.547627 0.75 ] [ 0.5 0.452373 0.25 ] [ 0.328931 0.979363 0.852375 ] [ 0.771819 0.214377 0.788303 ] [ 0.928835 0.121758 0.448155 ] [ 0.071165 0.121758 0.051845 ] [ 0.228181 0.214377 0.711697 ] [ 0.671069 0.979363 0.647625 ] [ 0.328931 0.020637 0.352375 ] [ 0.771819 0.785623 0.288303 ] [ 0.928835 0.878242 0.948155 ] [ 0.071165 0.878242 0.551845 ] [ 0.228181 0.785623 0.211697 ] [ 0.671069 0.020637 0.147625 ] [ 0.828931 0.479363 0.852375 ] [ 0.271819 0.714377 0.788303 ] [ 0.428835 0.621758 0.448155 ] [ 0.571165 0.621758 0.051845 ] [ 0.728181 0.714377 0.711697 ] [ 0.171069 0.479363 0.647625 ] [ 0.828931 0.520637 0.352375 ] [ 0.271819 0.285623 0.288303 ] [ 0.428835 0.378242 0.948155 ] [ 0.571165 0.378242 0.551845 ] [ 0.728181 0.285623 0.211697 ] [ 0.171069 0.520637 0.147625 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sr" "Sr" "Sr" "Sr" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.32990326 "source-unit" "angstrom" } "b" { "source-value" 16.15913532 "source-unit" "angstrom" } "c" { "source-value" 10.45325443 "source-unit" "angstrom" } "beta" { "source-value" 92.30186496 "source-unit" "degree" } }