{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.141163 0.5 ] [ 0.5 0.858837 0.5 ] [ 0 0.641163 0.5 ] [ 0 0.358837 0.5 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0.074366 0 ] [ 0 0.925634 0 ] [ 0 0.213327 0 ] [ 0 0.786673 0 ] [ 0.5 0.574366 0 ] [ 0.5 0.425634 0 ] [ 0.5 0.713327 0 ] [ 0.5 0.286673 0 ] [ 0 0.14888 0 ] [ 0 0.85112 0 ] [ 0.5 0.044434 0 ] [ 0.5 0.955566 0 ] [ 0 0.074977 0.5 ] [ 0 0.925023 0.5 ] [ 0.5 0.220772 0 ] [ 0.5 0.779228 0 ] [ 0.5 0.64888 0 ] [ 0.5 0.35112 0 ] [ 0 0.544434 0 ] [ 0 0.455566 0 ] [ 0.5 0.574977 0.5 ] [ 0.5 0.425023 0.5 ] [ 0 0.720772 0 ] [ 0 0.279228 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "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" 3.75849205 "source-unit" "angstrom" } "b" { "source-value" 29.02757829 "source-unit" "angstrom" } "c" { "source-value" 3.97244688 "source-unit" "angstrom" } }