{ "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" [ [ 0.75 0.078062 0.101726 ] [ 0.75 0.421938 0.601726 ] [ 0.25 0.578062 0.398274 ] [ 0.25 0.921938 0.898274 ] [ 0.25 0.40037 0.074378 ] [ 0.75 0.619314 0.208133 ] [ 0.75 0.880686 0.708133 ] [ 0.25 0.119314 0.291867 ] [ 0.75 0.59963 0.925622 ] [ 0.75 0.90037 0.425622 ] [ 0.25 0.09963 0.574378 ] [ 0.25 0.380686 0.791867 ] [ 0.25 0.808746 0.150138 ] [ 0.75 0.191254 0.849862 ] [ 0.75 0.308746 0.349862 ] [ 0.25 0.691254 0.650138 ] [ 0.25 0.422118 0.601191 ] [ 0.75 0.577882 0.398809 ] [ 0.75 0.922118 0.898809 ] [ 0.25 0.077882 0.101191 ] [ 0.999389 0.860278 0.2754 ] [ 0.499389 0.139722 0.7246 ] [ 0.000611 0.360278 0.2246 ] [ 0.500611 0.639722 0.7754 ] [ 0.000611 0.139722 0.7246 ] [ 0.500611 0.860278 0.2754 ] [ 0.999389 0.639722 0.7754 ] [ 0.499389 0.360278 0.2246 ] [ 0.499605 0.662144 0.066169 ] [ 0.999605 0.337856 0.933831 ] [ 0.500395 0.162144 0.433831 ] [ 0.000395 0.837856 0.566169 ] [ 0.999605 0.162144 0.433831 ] [ 0.499605 0.837856 0.566169 ] [ 0.000395 0.662144 0.066169 ] [ 0.500395 0.337856 0.933831 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Er" "Er" "Er" "Er" "Er" "Er" "Er" "Er" "Zn" "Zn" "Zn" "Zn" "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" 5.72426774 "source-unit" "angstrom" } "b" { "source-value" 7.0965291 "source-unit" "angstrom" } "c" { "source-value" 12.35577734 "source-unit" "angstrom" } }