{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.755243 0.604002 0.932471 ] [ 0.757611 0.063319 0.673144 ] [ 0.252263 0.64404 0.609952 ] [ 0.73684 0.332653 0.392499 ] [ 0.257686 0.984377 0.376138 ] [ 0.236386 0.369599 0.012026 ] [ 0.250441 0.001337 0.0044 ] [ 0.746502 0.993313 0.990232 ] [ 0.027019 0.317469 0.643281 ] [ 0.471068 0.334242 0.674233 ] [ 0.910812 0.692486 0.372874 ] [ 0.591647 0.689551 0.366319 ] [ 0.254359 0.018233 0.784113 ] [ 0.246342 0.762432 0.978242 ] [ 0.748073 0.792533 0.754889 ] [ 0.250913 0.216137 0.23332 ] [ 0.739585 0.236364 0.029051 ] [ 0.740418 0.966043 0.199802 ] [ 0.961022 0.339812 0.791569 ] [ 0.244312 0.275598 0.627745 ] [ 0.552019 0.189983 0.54971 ] [ 0.945002 0.178358 0.516494 ] [ 0.494882 0.458658 0.630703 ] [ 0.995826 0.454456 0.625847 ] [ 0.524698 0.561521 0.387223 ] [ 0.972197 0.562629 0.39064 ] [ 0.524071 0.840398 0.475017 ] [ 0.979287 0.843016 0.486101 ] [ 0.000014 0.694481 0.232043 ] [ 0.508995 0.685052 0.219929 ] [ 0.973076 0.554272 0.100018 ] [ 0.525391 0.541637 0.088973 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "P" "P" "P" "P" "Br" "Br" "Br" "Br" "Br" "Br" "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" 7.10247428 "source-unit" "angstrom" } "b" { "source-value" 10.42469832 "source-unit" "angstrom" } "c" { "source-value" 10.54512231 "source-unit" "angstrom" } "alpha" { "source-value" 118.29839961 "source-unit" "degree" } "beta" { "source-value" 90.37166408 "source-unit" "degree" } "gamma" { "source-value" 90.56751019 "source-unit" "degree" } }