{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-4n2" } "basis-atom-coordinates" { "source-value" [ [ 0.171988 0.113271 0.259101 ] [ 0.613271 0.671988 0.240899 ] [ 0.828012 0.886729 0.259101 ] [ 0.886729 0.171988 0.740899 ] [ 0.113271 0.828012 0.740899 ] [ 0.328012 0.613271 0.759101 ] [ 0.671988 0.386729 0.759101 ] [ 0.386729 0.328012 0.240899 ] [ 0.389531 0.889531 0.25 ] [ 0.610469 0.110469 0.25 ] [ 0.889531 0.610469 0.75 ] [ 0.110469 0.389531 0.75 ] [ 0.403194 0.096806 0.75 ] [ 0.096806 0.596806 0.25 ] [ 0.596806 0.903194 0.75 ] [ 0.903194 0.403194 0.25 ] [ 0.975046 0.708082 0.249698 ] [ 0.291918 0.975046 0.750302 ] [ 0.208082 0.475046 0.250302 ] [ 0.242752 0.257248 0.75 ] [ 0.791918 0.524954 0.250302 ] [ 0.742752 0.242752 0.25 ] [ 0.257248 0.757248 0.25 ] [ 0.708082 0.024954 0.750302 ] [ 0.590936 0.909064 0.25 ] [ 0.409064 0.090936 0.25 ] [ 0 0 0.5 ] [ 0.909064 0.409064 0.75 ] [ 0.524954 0.208082 0.749698 ] [ 0.090936 0.590936 0.75 ] [ 0.5 0.5 0 ] [ 0.757248 0.742752 0.75 ] [ 0.475046 0.791918 0.749698 ] [ 0.024954 0.291918 0.249698 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sm" "Sm" "Sm" "Sm" "Cu" "Cu" "Cu" "Cu" "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" 12.05105214 "source-unit" "angstrom" } "c" { "source-value" 3.89166394 "source-unit" "angstrom" } }