{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.883512 ] [ 0.5 0.5 0.116488 ] [ 0 0 0.383512 ] [ 0 0 0.616488 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0 0 0.056187 ] [ 0 0 0.17878 ] [ 0 0 0.943813 ] [ 0 0 0.82122 ] [ 0.5 0.5 0.556187 ] [ 0.5 0.5 0.67878 ] [ 0.5 0.5 0.443813 ] [ 0.5 0.5 0.32122 ] [ 0 0 0 ] [ 0 0.5 0.93762 ] [ 0 0.5 0.82677 ] [ 0.5 0 0.17323 ] [ 0.5 0 0.06238 ] [ 0 0 0.233816 ] [ 0 0 0.116924 ] [ 0 0 0.883076 ] [ 0 0 0.766184 ] [ 0.5 0 0.82677 ] [ 0.5 0 0.93762 ] [ 0 0.5 0.06238 ] [ 0 0.5 0.17323 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.43762 ] [ 0.5 0 0.32677 ] [ 0 0.5 0.67323 ] [ 0 0.5 0.56238 ] [ 0.5 0.5 0.733816 ] [ 0.5 0.5 0.616924 ] [ 0.5 0.5 0.383076 ] [ 0.5 0.5 0.266184 ] [ 0 0.5 0.32677 ] [ 0 0.5 0.43762 ] [ 0.5 0 0.56238 ] [ 0.5 0 0.67323 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Li" "Li" "Li" "Li" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "O" "O" "O" "O" "O" "O" "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" 4.00477344 "source-unit" "angstrom" } "c" { "source-value" 34.51831818 "source-unit" "angstrom" } }