{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnmn" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.610279 0 0.178574 ] [ 0.389721 0 0.821426 ] [ 0.889721 0.5 0.678574 ] [ 0.110279 0.5 0.321426 ] [ 0.259975 0.5 0.669275 ] [ 0.752995 0.821093 0.089701 ] [ 0.698178 0 0.342869 ] [ 0.247005 0.178907 0.910299 ] [ 0.801822 0.5 0.842869 ] [ 0.752995 0.178907 0.089701 ] [ 0.198178 0.5 0.157131 ] [ 0.240025 0 0.169275 ] [ 0.747005 0.678907 0.589701 ] [ 0.252995 0.678907 0.410299 ] [ 0.247005 0.821093 0.910299 ] [ 0.740025 0.5 0.330725 ] [ 0.301822 0 0.657131 ] [ 0.759975 0 0.830725 ] [ 0.252995 0.321093 0.410299 ] [ 0.747005 0.321093 0.589701 ] ] } "species" { "source-value" [ "Ti" "Ti" "Al" "Al" "Al" "Al" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.39643563 "source-unit" "angstrom" } "b" { "source-value" 10.19634235 "source-unit" "angstrom" } "c" { "source-value" 13.38513785 "source-unit" "angstrom" } }