{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "species" { "source-value" [ "Ta" "Ta" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" ] } "basis-atom-coordinates" { "source-value" [ [ 0.000000000 0.000000000 0.000000000 ] [ 0.5000000000 0.5000000000 0.5000000000 ] [ 0.000000000 0.000000000 0.5000000000 ] [ 0.5000000000 0.5000000000 0.000000000 ] [ 0.000000000 0.5000000000 0.2500000000 ] [ 0.5000000000 0.000000000 0.7500000000 ] [ 0.000000000 0.5000000000 0.7500000000 ] [ 0.5000000000 0.000000000 0.2500000000 ] ] } "space-group" { "source-value" "I4/mmm" } "wyckoff-multiplicity-and-letter" { "source-value" [ "2a" "2b" "4d" ] } "wyckoff-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0 0.5 ] [ 0 0.5 0.25 ] ] } "wyckoff-species" { "source-value" [ "Ta" "Ga" "Ga" ] } "temperature" { "source-unit" "K" "source-value" 297 } "cauchy-stress" { "source-unit" "atm" "source-value" [ -1 -1 -1 0 0 0 ] } "a" { "source-unit" "nm" "source-value" 0.3836 } "c" { "source-unit" "nm" "source-value" 0.8579 } }