{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.242926 0.044771 0.13095 ] [ 0.727143 0.75 0.128572 ] [ 0.772857 0.25 0.628572 ] [ 0.272857 0.25 0.871428 ] [ 0.757074 0.955229 0.86905 ] [ 0.257074 0.544771 0.63095 ] [ 0.242926 0.455229 0.13095 ] [ 0.742926 0.044771 0.36905 ] [ 0.257074 0.955229 0.63095 ] [ 0.742926 0.455229 0.36905 ] [ 0.757074 0.544771 0.86905 ] [ 0.227143 0.75 0.371428 ] [ 0.661527 0.75 0.545324 ] [ 0.161527 0.75 0.954676 ] [ 0.338473 0.25 0.454676 ] [ 0.838473 0.25 0.045324 ] [ 0.27234 0.25 0.633395 ] [ 0.77234 0.25 0.866605 ] [ 0.72766 0.75 0.366605 ] [ 0.22766 0.75 0.133395 ] [ 0.736144 0.443752 0.117619 ] [ 0.236144 0.056248 0.382381 ] [ 0.263856 0.943752 0.882381 ] [ 0.763856 0.556248 0.617619 ] [ 0.263856 0.556248 0.882381 ] [ 0.236144 0.443752 0.382381 ] [ 0.736144 0.056248 0.117619 ] [ 0.763856 0.943752 0.617619 ] [ 0.113779 0.25 0.053182 ] [ 0.613779 0.25 0.446818 ] [ 0.886221 0.75 0.946818 ] [ 0.386221 0.75 0.553182 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ta" "Ta" "Ta" "Ta" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "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" 6.81808775 "source-unit" "angstrom" } "b" { "source-value" 11.24893689 "source-unit" "angstrom" } "c" { "source-value" 13.68252998 "source-unit" "angstrom" } }