{ "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" [ [ 0.905291 0 0.117646 ] [ 0.094709 0 0.882354 ] [ 0.361248 0 0.494175 ] [ 0.638752 0 0.505825 ] [ 0.405291 0.5 0.117646 ] [ 0.594709 0.5 0.882354 ] [ 0.861248 0.5 0.494175 ] [ 0.138752 0.5 0.505825 ] [ 0.835038 0.5 0.864403 ] [ 0.164962 0.5 0.135597 ] [ 0.335038 0 0.864403 ] [ 0.664962 0 0.135597 ] [ 0.833121 0.5 0.029487 ] [ 0.166879 0.5 0.970513 ] [ 0.836643 0.705226 0.779963 ] [ 0.163357 0.705226 0.220037 ] [ 0.163357 0.294774 0.220037 ] [ 0.836643 0.294774 0.779963 ] [ 0.333121 0 0.029487 ] [ 0.666879 0 0.970513 ] [ 0.336643 0.205226 0.779963 ] [ 0.663357 0.205226 0.220037 ] [ 0.663357 0.794774 0.220037 ] [ 0.336643 0.794774 0.779963 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "C" "C" "C" "C" "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" 13.9360203481 "source-unit" "angstrom" } "b" { "source-value" 5.50409192427 "source-unit" "angstrom" } "c" { "source-value" 7.72876062867 "source-unit" "angstrom" } "beta" { "source-value" 127.701157772 "source-unit" "degree" } }