{ "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 0.5 0 ] [ 0.75 0.25 0 ] [ 0 0.5 0.5 ] [ 0.75 0.75 0.5 ] [ 0.75 0.75 0 ] [ 0.75 0.25 0.5 ] [ 0.5 0 0 ] [ 0.25 0.75 0 ] [ 0.5 0 0.5 ] [ 0.25 0.25 0.5 ] [ 0.25 0.25 0 ] [ 0.25 0.75 0.5 ] [ 0.229304 0.234753 0.75 ] [ 0 0.482235 0.25 ] [ 0.315721 0.89482 0.980005 ] [ 0.684279 0.89482 0.980005 ] [ 0.229304 0.765247 0.25 ] [ 0.770696 0.234753 0.75 ] [ 0.315721 0.10518 0.019995 ] [ 0.684279 0.89482 0.519995 ] [ 0.684279 0.10518 0.480005 ] [ 0 0.787797 0.525579 ] [ 0.770696 0.765247 0.25 ] [ 0 0.787797 0.974421 ] [ 0 0.212203 0.025579 ] [ 0.684279 0.10518 0.019995 ] [ 0 0.212203 0.474421 ] [ 0.315721 0.10518 0.480005 ] [ 0 0.517765 0.75 ] [ 0.315721 0.89482 0.519995 ] [ 0.729304 0.734753 0.75 ] [ 0.5 0.982235 0.25 ] [ 0.815721 0.39482 0.980005 ] [ 0.184279 0.39482 0.980005 ] [ 0.729304 0.265247 0.25 ] [ 0.270696 0.734753 0.75 ] [ 0.815721 0.60518 0.019995 ] [ 0.184279 0.39482 0.519995 ] [ 0.184279 0.60518 0.480005 ] [ 0.5 0.287797 0.525579 ] [ 0.270696 0.265247 0.25 ] [ 0.5 0.287797 0.974421 ] [ 0.5 0.712203 0.025579 ] [ 0.184279 0.60518 0.019995 ] [ 0.5 0.712203 0.474421 ] [ 0.815721 0.60518 0.480005 ] [ 0.5 0.017765 0.75 ] [ 0.815721 0.39482 0.519995 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.01991123037 "source-unit" "angstrom" } "b" { "source-value" 12.1419689038 "source-unit" "angstrom" } "c" { "source-value" 7.23529908 "source-unit" "angstrom" } }