{ "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" [ [ 0.087167 0 0.825736 ] [ 0.912833 0 0.174264 ] [ 0.587167 0.5 0.825736 ] [ 0.412833 0.5 0.174264 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.77642 0 0.611882 ] [ 0.22358 0 0.388118 ] [ 0.7562 0 0.772583 ] [ 0.2438 0 0.227417 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0.27642 0.5 0.611882 ] [ 0.72358 0.5 0.388118 ] [ 0.2562 0.5 0.772583 ] [ 0.7438 0.5 0.227417 ] [ 0.924827 0 0.848776 ] [ 0.075173 0 0.151224 ] [ 0.82772 0.5 0.917334 ] [ 0.17228 0.5 0.082666 ] [ 0.68347 0.5 0.607451 ] [ 0.31653 0.5 0.392549 ] [ 0.862231 0.5 0.617783 ] [ 0.137769 0.5 0.382217 ] [ 0.072019 0.5 0.651907 ] [ 0.927981 0.5 0.348093 ] [ 0.424827 0.5 0.848776 ] [ 0.575173 0.5 0.151224 ] [ 0.32772 0 0.917334 ] [ 0.67228 0 0.082666 ] [ 0.18347 0 0.607451 ] [ 0.81653 0 0.392549 ] [ 0.362231 0 0.617783 ] [ 0.637769 0 0.382217 ] [ 0.572019 0 0.651907 ] [ 0.427981 0 0.348093 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 19.5135498109 "source-unit" "angstrom" } "b" { "source-value" 3.51075447347 "source-unit" "angstrom" } "c" { "source-value" 16.601924865 "source-unit" "angstrom" } "beta" { "source-value" 141.950746928 "source-unit" "degree" } }