{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F-43c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.75 0 ] [ 0.75 0 0 ] [ 0 0 0.75 ] [ 0 0.25 0 ] [ 0.25 0 0 ] [ 0 0 0.25 ] [ 0 0.25 0.5 ] [ 0.75 0.5 0.5 ] [ 0 0.5 0.25 ] [ 0 0.75 0.5 ] [ 0.25 0.5 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0.75 0.5 ] [ 0.25 0 0.5 ] [ 0.5 0 0.25 ] [ 0.5 0.25 0.5 ] [ 0.75 0 0.5 ] [ 0.5 0 0.75 ] [ 0.5 0.25 0 ] [ 0.25 0.5 0 ] [ 0.5 0.5 0.75 ] [ 0.5 0.75 0 ] [ 0.75 0.5 0 ] [ 0.5 0.5 0.25 ] [ 0.25 0 0.25 ] [ 0.66936 0.33064 0.16936 ] [ 0.66936 0.16936 0.33064 ] [ 0 0.25 0.25 ] [ 0.16936 0.83064 0.66936 ] [ 0.33064 0.83064 0.83064 ] [ 0.83064 0.16936 0.16936 ] [ 0.75 0 0.25 ] [ 0.75 0.25 0.5 ] [ 0.16936 0.66936 0.83064 ] [ 0.83064 0.33064 0.33064 ] [ 0.33064 0.66936 0.66936 ] [ 0.25 0.75 0 ] [ 0 0.75 0.25 ] [ 0.25 0.5 0.75 ] [ 0.66936 0.83064 0.66936 ] [ 0.66936 0.66936 0.83064 ] [ 0 0.75 0.75 ] [ 0.16936 0.33064 0.16936 ] [ 0.33064 0.33064 0.33064 ] [ 0.83064 0.66936 0.66936 ] [ 0.75 0.5 0.75 ] [ 0.75 0.75 0 ] [ 0.16936 0.16936 0.33064 ] [ 0.83064 0.83064 0.83064 ] [ 0.33064 0.16936 0.16936 ] [ 0.25 0.25 0.5 ] [ 0 0.25 0.75 ] [ 0.75 0 0.75 ] [ 0.16936 0.33064 0.66936 ] [ 0.16936 0.16936 0.83064 ] [ 0.5 0.25 0.75 ] [ 0.66936 0.83064 0.16936 ] [ 0.83064 0.83064 0.33064 ] [ 0.33064 0.16936 0.66936 ] [ 0.25 0 0.75 ] [ 0.25 0.25 0 ] [ 0.66936 0.66936 0.33064 ] [ 0.33064 0.33064 0.83064 ] [ 0.83064 0.66936 0.16936 ] [ 0.75 0.75 0.5 ] [ 0.5 0.75 0.75 ] [ 0.75 0.5 0.25 ] [ 0.16936 0.83064 0.16936 ] [ 0.16936 0.66936 0.33064 ] [ 0.5 0.75 0.25 ] [ 0.66936 0.33064 0.66936 ] [ 0.83064 0.33064 0.83064 ] [ 0.33064 0.66936 0.16936 ] [ 0.25 0.5 0.25 ] [ 0.25 0.75 0.5 ] [ 0.66936 0.16936 0.83064 ] [ 0.33064 0.83064 0.33064 ] [ 0.83064 0.16936 0.66936 ] [ 0.75 0.25 0 ] [ 0.5 0.25 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.068893 0.270746 0.152336 ] [ 0.847664 0.229254 0.068893 ] [ 0.847664 0.931107 0.270746 ] [ 0.931107 0.847664 0.770746 ] [ 0.270746 0.152336 0.068893 ] [ 0.270746 0.847664 0.931107 ] [ 0.847664 0.770746 0.931107 ] [ 0.729254 0.847664 0.068893 ] [ 0.152336 0.770746 0.068893 ] [ 0.152336 0.931107 0.729254 ] [ 0.068893 0.152336 0.770746 ] [ 0.068893 0.847664 0.229254 ] [ 0.152336 0.068893 0.270746 ] [ 0.068893 0.729254 0.847664 ] [ 0.931107 0.729254 0.152336 ] [ 0.25 0.75 0.75 ] [ 0.229254 0.931107 0.152336 ] [ 0.847664 0.068893 0.729254 ] [ 0.770746 0.068893 0.152336 ] [ 0.931107 0.270746 0.847664 ] [ 0.152336 0.229254 0.931107 ] [ 0.931107 0.152336 0.229254 ] [ 0.75 0.25 0.25 ] [ 0.770746 0.931107 0.847664 ] [ 0.729254 0.152336 0.931107 ] [ 0.229254 0.068893 0.847664 ] [ 0.068893 0.770746 0.652336 ] [ 0.847664 0.729254 0.568893 ] [ 0.847664 0.431107 0.770746 ] [ 0.931107 0.347664 0.270746 ] [ 0.270746 0.652336 0.568893 ] [ 0.270746 0.347664 0.431107 ] [ 0.847664 0.270746 0.431107 ] [ 0.729254 0.347664 0.568893 ] [ 0.152336 0.270746 0.568893 ] [ 0.152336 0.431107 0.229254 ] [ 0.068893 0.652336 0.270746 ] [ 0.068893 0.347664 0.729254 ] [ 0.152336 0.568893 0.770746 ] [ 0.068893 0.229254 0.347664 ] [ 0.931107 0.229254 0.652336 ] [ 0.25 0.25 0.25 ] [ 0.229254 0.431107 0.652336 ] [ 0.847664 0.568893 0.229254 ] [ 0.770746 0.568893 0.652336 ] [ 0.931107 0.770746 0.347664 ] [ 0.152336 0.729254 0.431107 ] [ 0.931107 0.652336 0.729254 ] [ 0.75 0.75 0.75 ] [ 0.770746 0.431107 0.347664 ] [ 0.729254 0.652336 0.431107 ] [ 0.229254 0.568893 0.347664 ] [ 0.568893 0.270746 0.652336 ] [ 0.347664 0.229254 0.568893 ] [ 0.347664 0.931107 0.770746 ] [ 0.431107 0.847664 0.270746 ] [ 0.770746 0.152336 0.568893 ] [ 0.770746 0.847664 0.431107 ] [ 0.347664 0.770746 0.431107 ] [ 0.229254 0.847664 0.568893 ] [ 0.652336 0.770746 0.568893 ] [ 0.652336 0.931107 0.229254 ] [ 0.568893 0.152336 0.270746 ] [ 0.568893 0.847664 0.729254 ] [ 0.652336 0.068893 0.770746 ] [ 0.568893 0.729254 0.347664 ] [ 0.431107 0.729254 0.652336 ] [ 0.75 0.75 0.25 ] [ 0.729254 0.931107 0.652336 ] [ 0.347664 0.068893 0.229254 ] [ 0.270746 0.068893 0.652336 ] [ 0.431107 0.270746 0.347664 ] [ 0.652336 0.229254 0.431107 ] [ 0.431107 0.152336 0.729254 ] [ 0.25 0.25 0.75 ] [ 0.270746 0.931107 0.347664 ] [ 0.229254 0.152336 0.431107 ] [ 0.729254 0.068893 0.347664 ] [ 0.568893 0.770746 0.152336 ] [ 0.347664 0.729254 0.068893 ] [ 0.347664 0.431107 0.270746 ] [ 0.431107 0.347664 0.770746 ] [ 0.770746 0.652336 0.068893 ] [ 0.770746 0.347664 0.931107 ] [ 0.347664 0.270746 0.931107 ] [ 0.229254 0.347664 0.068893 ] [ 0.652336 0.270746 0.068893 ] [ 0.652336 0.431107 0.729254 ] [ 0.568893 0.652336 0.770746 ] [ 0.568893 0.347664 0.229254 ] [ 0.652336 0.568893 0.270746 ] [ 0.568893 0.229254 0.847664 ] [ 0.431107 0.229254 0.152336 ] [ 0.75 0.25 0.75 ] [ 0.729254 0.431107 0.152336 ] [ 0.347664 0.568893 0.729254 ] [ 0.270746 0.568893 0.152336 ] [ 0.431107 0.770746 0.847664 ] [ 0.652336 0.729254 0.931107 ] [ 0.431107 0.652336 0.229254 ] [ 0.25 0.75 0.25 ] [ 0.270746 0.431107 0.847664 ] [ 0.229254 0.652336 0.931107 ] [ 0.729254 0.568893 0.847664 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 12.1720021885 "source-unit" "angstrom" } }