{ "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" [ [ 0.001082 0.747584 0.75 ] [ 0.333333 0.666667 0.501228 ] [ 0.747584 0.746502 0.25 ] [ 0.666667 0.333333 0.498772 ] [ 0.253498 0.001082 0.25 ] [ 0.252416 0.253498 0.75 ] [ 0.998918 0.252416 0.25 ] [ 0.666667 0.333333 0.001228 ] [ 0.746502 0.998918 0.75 ] [ 0.333333 0.666667 0.998772 ] [ 0.031718 0.405852 0.75 ] [ 0.374134 0.968282 0.75 ] [ 0.594148 0.625866 0.75 ] [ 0.968282 0.594148 0.25 ] [ 0.625866 0.031718 0.25 ] [ 0.405852 0.374134 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.161375 0.680231 0.25 ] [ 0.739565 0.096623 0.441817 ] [ 0.096623 0.357058 0.558183 ] [ 0.260435 0.903377 0.941817 ] [ 0.131016 0.600318 0.75 ] [ 0.260435 0.903377 0.558183 ] [ 0.518856 0.838625 0.25 ] [ 0.481144 0.161375 0.75 ] [ 0.642942 0.739565 0.558183 ] [ 0.399682 0.530698 0.75 ] [ 0.319769 0.481144 0.25 ] [ 0.357058 0.260435 0.441817 ] [ 0.903377 0.642942 0.058183 ] [ 0.838625 0.319769 0.75 ] [ 0.868984 0.399682 0.25 ] [ 0.096623 0.357058 0.941817 ] [ 0.903377 0.642942 0.441817 ] [ 0.600318 0.469302 0.25 ] [ 0.357058 0.260435 0.058183 ] [ 0.680231 0.518856 0.75 ] [ 0.642942 0.739565 0.941817 ] [ 0.739565 0.096623 0.058183 ] [ 0.469302 0.868984 0.75 ] [ 0.530698 0.131016 0.25 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.3068674334 "source-unit" "angstrom" } "c" { "source-value" 7.37518247 "source-unit" "angstrom" } }