{ "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" [ [ 0.25 0.84339 0.685738 ] [ 0.75 0.15661 0.314262 ] [ 0.75 0.34339 0.814262 ] [ 0.25 0.65661 0.185738 ] [ 0.25 0.309642 0.561714 ] [ 0.75 0.690358 0.438286 ] [ 0.75 0.809642 0.938286 ] [ 0.25 0.190358 0.061714 ] [ 0.531256 0.810333 0.41996 ] [ 0.031256 0.189667 0.58004 ] [ 0.468744 0.310333 0.08004 ] [ 0.968744 0.689667 0.91996 ] [ 0.468744 0.189667 0.58004 ] [ 0.968744 0.810333 0.41996 ] [ 0.531256 0.689667 0.91996 ] [ 0.031256 0.310333 0.08004 ] [ 0.25 0.391018 0.411719 ] [ 0.75 0.608982 0.588281 ] [ 0.75 0.891018 0.088281 ] [ 0.25 0.108982 0.911719 ] [ 0.25 0.048953 0.181149 ] [ 0.75 0.951047 0.818851 ] [ 0.75 0.548953 0.318851 ] [ 0.25 0.451047 0.681149 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "S" "S" "S" "S" "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" 5.55696133 "source-unit" "angstrom" } "b" { "source-value" 7.27706852 "source-unit" "angstrom" } "c" { "source-value" 9.01825908 "source-unit" "angstrom" } }