{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.742244 0.844586 ] [ 0.75 0.257756 0.155414 ] [ 0.25 0.242244 0.655414 ] [ 0.75 0.757756 0.344586 ] [ 0.25 0.081278 0.397067 ] [ 0.75 0.918722 0.602933 ] [ 0.25 0.581278 0.102933 ] [ 0.75 0.418722 0.897067 ] [ 0.25 0.061812 0.889007 ] [ 0.75 0.938188 0.110993 ] [ 0.25 0.561812 0.610993 ] [ 0.75 0.438188 0.389007 ] [ 0.25 0.077345 0.071866 ] [ 0.75 0.922655 0.928134 ] [ 0.25 0.577345 0.428134 ] [ 0.75 0.422655 0.571866 ] [ 0.25 0.973601 0.715468 ] [ 0.75 0.026399 0.284532 ] [ 0.25 0.473601 0.784532 ] [ 0.75 0.526399 0.215468 ] [ 0.25 0.38573 0.019633 ] [ 0.75 0.61427 0.980367 ] [ 0.25 0.88573 0.480367 ] [ 0.75 0.11427 0.519633 ] [ 0.75 0.203191 0.84621 ] [ 0.25 0.796809 0.15379 ] [ 0.75 0.703191 0.65379 ] [ 0.25 0.296809 0.34621 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "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" 2.89957647 "source-unit" "angstrom" } "b" { "source-value" 9.00017894 "source-unit" "angstrom" } "c" { "source-value" 10.41070175 "source-unit" "angstrom" } }