{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.37941 0.87941 0 ] [ 0.12059 0.37941 0 ] [ 0.62059 0.12059 0 ] [ 0.87941 0.62059 0 ] [ 0.87941 0.37941 0.5 ] [ 0.62059 0.87941 0.5 ] [ 0.12059 0.62059 0.5 ] [ 0.37941 0.12059 0.5 ] [ 0.5 0.5 0 ] [ 0.33595 0.16405 0.139355 ] [ 0.16405 0.66405 0.139355 ] [ 0.66405 0.83595 0.860645 ] [ 0.33595 0.16405 0.860645 ] [ 0.16405 0.66405 0.860645 ] [ 0.83595 0.33595 0.860645 ] [ 0.83595 0.33595 0.139355 ] [ 0 0 0 ] [ 0.66405 0.83595 0.139355 ] [ 0 0 0.5 ] [ 0.83595 0.66405 0.639355 ] [ 0.66405 0.16405 0.639355 ] [ 0.16405 0.33595 0.360645 ] [ 0.83595 0.66405 0.360645 ] [ 0.66405 0.16405 0.360645 ] [ 0.33595 0.83595 0.360645 ] [ 0.33595 0.83595 0.639355 ] [ 0.5 0.5 0.5 ] [ 0.16405 0.33595 0.639355 ] ] } "species" { "source-value" [ "Si" "Si" "Si" "Si" "B" "B" "B" "B" "B" "B" "B" "B" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.054458845 "source-unit" "angstrom" } "c" { "source-value" 11.1574813118 "source-unit" "angstrom" } }