{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.759205 0.698189 0 ] [ 0.301811 0.759205 0 ] [ 0.698189 0.240795 0 ] [ 0.240795 0.301811 0 ] [ 0.5 0.5 0.770664 ] [ 0.5 0.5 0.229336 ] [ 0.259205 0.198189 0.5 ] [ 0.801811 0.259205 0.5 ] [ 0.198189 0.740795 0.5 ] [ 0.740795 0.801811 0.5 ] [ 0 0 0.270664 ] [ 0 0 0.729336 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ca" "Ca" "W" "W" "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" 6.01057782554 "source-unit" "angstrom" } "c" { "source-value" 8.55468346179 "source-unit" "angstrom" } }