{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.279143 0.753033 0.065511 ] [ 0.720857 0.253033 0.934489 ] [ 0.609607 0.985731 0.41735 ] [ 0.390393 0.485731 0.58265 ] [ 0.783546 0.548968 0.325122 ] [ 0.216454 0.048968 0.674878 ] [ 0.222943 0.229565 0.232521 ] [ 0.777057 0.729565 0.767479 ] [ 0.71117 0.524496 0.134086 ] [ 0.28883 0.024496 0.865914 ] [ 0.00642 0.708909 0.32399 ] [ 0.99358 0.208909 0.67601 ] [ 0.975663 0.349696 0.356849 ] [ 0.024337 0.849696 0.643151 ] [ 0.237068 0.384419 0.085993 ] [ 0.762932 0.884419 0.914007 ] [ 0.712722 0.568608 0.558899 ] [ 0.287278 0.068608 0.441101 ] [ 0.465946 0.264911 0.670869 ] [ 0.534054 0.764911 0.329131 ] [ 0.458359 0.404522 0.375729 ] [ 0.541641 0.904522 0.624271 ] [ 0.498901 0.602501 0.80265 ] [ 0.501099 0.102501 0.19735 ] [ 0.979589 0.574599 0.839946 ] [ 0.020411 0.074599 0.160054 ] ] } "species" { "source-value" [ "Ba" "Ba" "Te" "Te" "Mo" "Mo" "Mo" "Mo" "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" 5.70228441755 "source-unit" "angstrom" } "b" { "source-value" 7.58706967 "source-unit" "angstrom" } "c" { "source-value" 9.00990657838 "source-unit" "angstrom" } "beta" { "source-value" 90.4459100981 "source-unit" "degree" } }