{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.152758 0 0.538047 ] [ 0 0 0 ] [ 0.847242 0 0.461953 ] [ 0.652758 0.5 0.538047 ] [ 0.5 0.5 0 ] [ 0.347242 0.5 0.461953 ] [ 0.188827 0.5 0.874278 ] [ 0.811173 0.5 0.125722 ] [ 0.688827 0 0.874278 ] [ 0.311173 0 0.125722 ] [ 0.90987 0.5 0.800473 ] [ 0.09013 0.5 0.199527 ] [ 0.40987 0 0.800473 ] [ 0.59013 0 0.199527 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.018157 0.720081 0.719467 ] [ 0.184104 0.729319 0.125035 ] [ 0.167315 0.5 0.551913 ] [ 0.184104 0.270681 0.125035 ] [ 0.815896 0.729319 0.874965 ] [ 0.815896 0.270681 0.874965 ] [ 0.981843 0.279919 0.280533 ] [ 0.832685 0.5 0.448087 ] [ 0.981843 0.720081 0.280533 ] [ 0.018157 0.279919 0.719467 ] [ 0.518157 0.220081 0.719467 ] [ 0.684104 0.229319 0.125035 ] [ 0.667315 0 0.551913 ] [ 0.684104 0.770681 0.125035 ] [ 0.315896 0.229319 0.874965 ] [ 0.315896 0.770681 0.874965 ] [ 0.481843 0.779919 0.280533 ] [ 0.332685 0 0.448087 ] [ 0.481843 0.220081 0.280533 ] [ 0.518157 0.779919 0.719467 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ho" "Ho" "Ho" "Ho" "Cu" "Cu" "Cu" "Cu" "Pt" "Pt" "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" 12.5865730812 "source-unit" "angstrom" } "b" { "source-value" 5.85804361 "source-unit" "angstrom" } "c" { "source-value" 7.48554469006 "source-unit" "angstrom" } "beta" { "source-value" 105.598031699 "source-unit" "degree" } }