{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/nbm" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.75 0 ] [ 0.75 0.75 0 ] [ 0.75 0.25 0 ] [ 0.25 0.25 0 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.5 0.22708 0.5 ] [ 0.27292 0 0.5 ] [ 0 0.27292 0.5 ] [ 0.22708 0.5 0.5 ] [ 0 0.72708 0.5 ] [ 0.5 0.77292 0.5 ] [ 0.77292 0.5 0.5 ] [ 0.72708 0 0.5 ] [ 0.384137 0.115863 0.348138 ] [ 0.694438 0.428417 0.743931 ] [ 0.115863 0.384137 0.651862 ] [ 0.194438 0.071583 0.743931 ] [ 0.805562 0.928417 0.743931 ] [ 0.428417 0.305562 0.743931 ] [ 0.115863 0.615863 0.348138 ] [ 0.805562 0.071583 0.256069 ] [ 0.071583 0.805562 0.743931 ] [ 0.571583 0.305562 0.256069 ] [ 0.071583 0.194438 0.256069 ] [ 0.384137 0.884137 0.651862 ] [ 0.428417 0.694438 0.256069 ] [ 0.884137 0.615863 0.651862 ] [ 0.571583 0.694438 0.743931 ] [ 0.928417 0.805562 0.256069 ] [ 0.928417 0.194438 0.743931 ] [ 0.305562 0.571583 0.743931 ] [ 0.615863 0.115863 0.651862 ] [ 0.305562 0.428417 0.256069 ] [ 0.694438 0.571583 0.256069 ] [ 0.615863 0.884137 0.348138 ] [ 0.194438 0.928417 0.256069 ] [ 0.884137 0.384137 0.348138 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Ca" "Ca" "As" "As" "As" "As" "As" "As" "As" "As" "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" 10.13124762 "source-unit" "angstrom" } "c" { "source-value" 5.2396114 "source-unit" "angstrom" } }