{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-31c" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.499421 ] [ 0.333333 0.666667 0.000579 ] [ 0.333333 0.666667 0.75 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.666667 0.333333 0.500579 ] [ 0.666667 0.333333 0.999421 ] [ 0.689739 0.024326 0.195159 ] [ 0.638681 0.999431 0.444992 ] [ 0.665413 0.975674 0.695159 ] [ 0.63925 0.000569 0.944992 ] [ 0.975674 0.310261 0.304841 ] [ 0.000569 0.361319 0.055008 ] [ 0.024326 0.334587 0.804841 ] [ 0.999431 0.36075 0.555008 ] [ 0.638681 0.63925 0.055008 ] [ 0.689739 0.665413 0.304841 ] [ 0.63925 0.638681 0.555008 ] [ 0.665413 0.689739 0.804841 ] [ 0.334587 0.310261 0.195159 ] [ 0.36075 0.361319 0.444992 ] [ 0.310261 0.334587 0.695159 ] [ 0.361319 0.36075 0.944992 ] [ 0.000569 0.63925 0.444992 ] [ 0.975674 0.665413 0.195159 ] [ 0.999431 0.638681 0.944992 ] [ 0.024326 0.689739 0.695159 ] [ 0.36075 0.999431 0.055008 ] [ 0.334587 0.024326 0.304841 ] [ 0.361319 0.000569 0.555008 ] [ 0.310261 0.975674 0.804841 ] ] } "species" { "source-value" [ "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.38871334 "source-unit" "angstrom" } "c" { "source-value" 25.16189738 "source-unit" "angstrom" } }