{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.921485 0.899969 ] [ 0.75 0.078515 0.100031 ] [ 0.75 0.421485 0.600031 ] [ 0.25 0.578515 0.399969 ] [ 0.25 0.118809 0.291588 ] [ 0.75 0.881191 0.708412 ] [ 0.75 0.618809 0.208412 ] [ 0.25 0.381191 0.791588 ] [ 0.25 0.400536 0.074575 ] [ 0.75 0.599464 0.925425 ] [ 0.75 0.900536 0.425425 ] [ 0.25 0.099464 0.574575 ] [ 0.25 0.692332 0.652002 ] [ 0.75 0.307668 0.347998 ] [ 0.75 0.192332 0.847998 ] [ 0.25 0.807668 0.152002 ] [ 0.99544 0.166538 0.434333 ] [ 0.49544 0.833462 0.565667 ] [ 0.00456 0.666538 0.065667 ] [ 0.50456 0.333462 0.934333 ] [ 0.00456 0.833462 0.565667 ] [ 0.50456 0.166538 0.434333 ] [ 0.99544 0.333462 0.934333 ] [ 0.49544 0.666538 0.065667 ] [ 0.501536 0.359341 0.225006 ] [ 0.001536 0.640659 0.774994 ] [ 0.498464 0.859341 0.274994 ] [ 0.998464 0.140659 0.725006 ] [ 0.498464 0.640659 0.774994 ] [ 0.998464 0.359341 0.225006 ] [ 0.501536 0.140659 0.725006 ] [ 0.001536 0.859341 0.274994 ] [ 0.25 0.07464 0.101859 ] [ 0.75 0.92536 0.898141 ] [ 0.75 0.57464 0.398141 ] [ 0.25 0.42536 0.601859 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Co" "Co" "Co" "Co" "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" 5.7700246 "source-unit" "angstrom" } "b" { "source-value" 7.1585285 "source-unit" "angstrom" } "c" { "source-value" 12.39054022 "source-unit" "angstrom" } }