{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0 0.663867 0.74516 ] [ 0 0.336133 0.24516 ] [ 0.205741 0.131685 0.800628 ] [ 0.794259 0.131685 0.800628 ] [ 0.794259 0.868315 0.300628 ] [ 0.205741 0.868315 0.300628 ] [ 0 0.217326 0.84659 ] [ 0 0.782674 0.34659 ] [ 0.5 0.971468 0.741541 ] [ 0.5 0.028532 0.241541 ] [ 0.5 0.443084 0.522511 ] [ 0.5 0.556916 0.022511 ] ] } "species" { "source-value" [ "Ba" "Ba" "H" "H" "H" "H" "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" 4.02436333333 "source-unit" "angstrom" } "b" { "source-value" 6.14645463662 "source-unit" "angstrom" } "c" { "source-value" 6.77330022888 "source-unit" "angstrom" } }