{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/m" } "basis-atom-coordinates" { "source-value" [ [ 0.680373 0.08889 0.25 ] [ 0.319627 0.91111 0.75 ] [ 0.91111 0.591483 0.25 ] [ 0.408517 0.319627 0.25 ] [ 0.591483 0.680373 0.75 ] [ 0.08889 0.408517 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0.045504 0.226793 0.25 ] [ 0.954496 0.773207 0.75 ] [ 0.773207 0.818712 0.25 ] [ 0.181288 0.954496 0.25 ] [ 0.818712 0.045504 0.75 ] [ 0.226793 0.181288 0.75 ] [ 0.839514 0.365925 0.975189 ] [ 0.160486 0.634075 0.475189 ] [ 0.634075 0.473589 0.975189 ] [ 0.526411 0.160486 0.975189 ] [ 0.473589 0.839514 0.475189 ] [ 0.365925 0.526411 0.475189 ] [ 0.160486 0.634075 0.024811 ] [ 0.839514 0.365925 0.524811 ] [ 0.365925 0.526411 0.024811 ] [ 0.473589 0.839514 0.024811 ] [ 0.526411 0.160486 0.524811 ] [ 0.634075 0.473589 0.524811 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "Cr" "Cr" "W" "W" "S" "S" "S" "S" "S" "S" "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" 9.49775905 "source-unit" "angstrom" } "c" { "source-value" 5.63067935 "source-unit" "angstrom" } }