{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.990405 0.75 ] [ 0 0.009595 0.25 ] [ 0 0.493879 0.75 ] [ 0 0.506121 0.25 ] [ 0.5 0.490405 0.75 ] [ 0.5 0.509595 0.25 ] [ 0.5 0.993879 0.75 ] [ 0.5 0.006121 0.25 ] [ 0.75 0.75 0 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0 ] [ 0.75 0.25 0.5 ] [ 0.25 0.25 0 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0 ] [ 0.25 0.75 0.5 ] [ 0.206014 0.754162 0.75 ] [ 0.793986 0.245838 0.25 ] [ 0.206014 0.245838 0.25 ] [ 0.793986 0.754162 0.75 ] [ 0 0.218151 0.542801 ] [ 0 0.781849 0.042801 ] [ 0 0.781849 0.457199 ] [ 0 0.218151 0.957199 ] [ 0.284202 0 0 ] [ 0.715798 0 0.5 ] [ 0.715798 0 0 ] [ 0.284202 0 0.5 ] [ 0.706014 0.254162 0.75 ] [ 0.293986 0.745838 0.25 ] [ 0.706014 0.745838 0.25 ] [ 0.293986 0.254162 0.75 ] [ 0.5 0.718151 0.542801 ] [ 0.5 0.281849 0.042801 ] [ 0.5 0.281849 0.457199 ] [ 0.5 0.718151 0.957199 ] [ 0.784202 0.5 0 ] [ 0.215798 0.5 0.5 ] [ 0.215798 0.5 0 ] [ 0.784202 0.5 0.5 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "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" 8.18197281363 "source-unit" "angstrom" } "b" { "source-value" 8.27047514689 "source-unit" "angstrom" } "c" { "source-value" 8.22876398 "source-unit" "angstrom" } }