{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.827773 0.25 ] [ 0.5 0.172227 0.75 ] [ 0 0.327773 0.25 ] [ 0 0.672227 0.75 ] [ 0 0.077227 0.25 ] [ 0 0.922773 0.75 ] [ 0.5 0.577227 0.25 ] [ 0.5 0.422773 0.75 ] [ 0.75643 0.967977 0.403371 ] [ 0.75643 0.032023 0.903371 ] [ 0.994798 0.81046 0.002692 ] [ 0.5 0.130386 0.25 ] [ 0.005202 0.81046 0.497308 ] [ 0.994798 0.18954 0.502692 ] [ 0.5 0.869614 0.75 ] [ 0.005202 0.18954 0.997308 ] [ 0.24357 0.967977 0.096629 ] [ 0.24357 0.032023 0.596629 ] [ 0.25643 0.467977 0.403371 ] [ 0.25643 0.532023 0.903371 ] [ 0.494798 0.31046 0.002692 ] [ 0 0.630386 0.25 ] [ 0.505202 0.31046 0.497308 ] [ 0.494798 0.68954 0.502692 ] [ 0 0.369614 0.75 ] [ 0.505202 0.68954 0.997308 ] [ 0.74357 0.467977 0.096629 ] [ 0.74357 0.532023 0.596629 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.45560934 "source-unit" "angstrom" } "b" { "source-value" 21.94452 "source-unit" "angstrom" } "c" { "source-value" 7.81057887 "source-unit" "angstrom" } "beta" { "source-value" 93.5790988 "source-unit" "degree" } }