{ "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 0.539968 ] [ 0.666667 0.333333 0.039968 ] [ 0.666667 0.333333 0.460032 ] [ 0.333333 0.666667 0.960032 ] [ 0.333333 0.666667 0.126797 ] [ 0.666667 0.333333 0.626797 ] [ 0.666667 0.333333 0.873203 ] [ 0.333333 0.666667 0.373203 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.176674 ] [ 0 0 0 ] [ 0.333333 0.666667 0.676674 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.323326 ] [ 0.333333 0.666667 0.823326 ] [ 0 0 0.896679 ] [ 0 0 0.396679 ] [ 0 0 0.103321 ] [ 0 0 0.603321 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0.666667 0.333333 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0.1485 0.296999 0.047706 ] [ 0.703001 0.8515 0.047706 ] [ 0.1485 0.8515 0.047706 ] [ 0.8515 0.1485 0.547706 ] [ 0.8515 0.1485 0.952294 ] [ 0.8515 0.703001 0.547706 ] [ 0.296999 0.1485 0.547706 ] [ 0.703001 0.8515 0.452294 ] [ 0.1485 0.296999 0.452294 ] [ 0.8515 0.703001 0.952294 ] [ 0.296999 0.1485 0.952294 ] [ 0.1485 0.8515 0.452294 ] [ 0.837561 0.675123 0.147781 ] [ 0.324877 0.162439 0.147781 ] [ 0.837561 0.162439 0.147781 ] [ 0.162439 0.837561 0.647781 ] [ 0.162439 0.837561 0.852219 ] [ 0.162439 0.324877 0.647781 ] [ 0.675123 0.837561 0.647781 ] [ 0.324877 0.162439 0.352219 ] [ 0.837561 0.162439 0.352219 ] [ 0.675123 0.837561 0.852219 ] [ 0.837561 0.675123 0.352219 ] [ 0.162439 0.324877 0.852219 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "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" ] } "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" 5.78479267896 "source-unit" "angstrom" } "c" { "source-value" 24.78391236 "source-unit" "angstrom" } }