{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.871555 ] [ 0.666667 0.333333 0.128445 ] [ 0.666667 0.333333 0.371555 ] [ 0.333333 0.666667 0.628445 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.663036 ] [ 0.333333 0.666667 0.336964 ] [ 0.333333 0.666667 0.163036 ] [ 0.666667 0.333333 0.836964 ] [ 0.828857 0.171143 0.889845 ] [ 0.171143 0.828857 0.110155 ] [ 0.828857 0.657714 0.889845 ] [ 0.171143 0.342286 0.110155 ] [ 0.342286 0.171143 0.889845 ] [ 0.657714 0.828857 0.110155 ] [ 0.171143 0.828857 0.389845 ] [ 0.828857 0.171143 0.610155 ] [ 0.171143 0.342286 0.389845 ] [ 0.828857 0.657714 0.610155 ] [ 0.657714 0.828857 0.389845 ] [ 0.342286 0.171143 0.610155 ] [ 0.480307 0.519693 0.25 ] [ 0.519693 0.480307 0.75 ] [ 0.480307 0.960615 0.25 ] [ 0.519693 0.039385 0.75 ] [ 0.039385 0.519693 0.25 ] [ 0.960615 0.480307 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sb" "Sb" "Sb" "Sb" "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" } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 6.10408208 "source-unit" "angstrom" } "c" { "source-value" 17.0623805 "source-unit" "angstrom" } }