{ "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" [ [ 0.025438 0.010831 0.048374 ] [ 0.974562 0.510831 0.951626 ] [ 0.999285 0.651417 0.37976 ] [ 0.000715 0.151417 0.62024 ] [ 0.444725 0.995435 0.32828 ] [ 0.555275 0.495435 0.67172 ] [ 0.500091 0.715304 0.144323 ] [ 0.499909 0.215304 0.855677 ] [ 0.457228 0.351251 0.410807 ] [ 0.542772 0.851251 0.589193 ] [ 0.554412 0.071783 0.198649 ] [ 0.445588 0.571783 0.801351 ] [ 0.130809 0.957155 0.299797 ] [ 0.869191 0.457155 0.700203 ] [ 0.543794 0.783893 0.282118 ] [ 0.456206 0.283893 0.717882 ] [ 0.380305 0.183137 0.427583 ] [ 0.619695 0.683137 0.572417 ] [ 0.672702 0.939142 0.477303 ] [ 0.327298 0.439142 0.522697 ] [ 0.648568 0.565198 0.146586 ] [ 0.351432 0.065198 0.853414 ] [ 0.627825 0.813285 0.04455 ] [ 0.372175 0.313285 0.95545 ] [ 0.206621 0.704005 0.119415 ] [ 0.793379 0.204005 0.880585 ] [ 0.329134 0.4203 0.288549 ] [ 0.670866 0.9203 0.711451 ] [ 0.748485 0.372973 0.422389 ] [ 0.251515 0.872973 0.577611 ] [ 0.063877 0.307721 0.163437 ] [ 0.936123 0.807721 0.836563 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "V" "V" "P" "P" "P" "P" "O" "O" "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" 5.17185312 "source-unit" "angstrom" } "b" { "source-value" 8.92565462 "source-unit" "angstrom" } "c" { "source-value" 10.59846933 "source-unit" "angstrom" } "beta" { "source-value" 91.9721595 "source-unit" "degree" } }