{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.79516 0.937558 0.947841 ] [ 0.29516 0.062442 0.552159 ] [ 0.20484 0.437558 0.052159 ] [ 0.70484 0.562442 0.447841 ] [ 0.20484 0.062442 0.052159 ] [ 0.70484 0.937558 0.447841 ] [ 0.79516 0.562442 0.947841 ] [ 0.29516 0.437558 0.552159 ] [ 0.183148 0.75 0.765458 ] [ 0.683148 0.25 0.734542 ] [ 0.816852 0.25 0.234542 ] [ 0.316852 0.75 0.265458 ] [ 0.477874 0.75 0.99554 ] [ 0.977874 0.25 0.50446 ] [ 0.522126 0.25 0.00446 ] [ 0.022126 0.75 0.49554 ] [ 0.676111 0.75 0.717259 ] [ 0.176111 0.25 0.782741 ] [ 0.323889 0.25 0.282741 ] [ 0.823889 0.75 0.217259 ] [ 0.936471 0.508373 0.679076 ] [ 0.436471 0.491627 0.820924 ] [ 0.063529 0.008373 0.320924 ] [ 0.563529 0.991627 0.179076 ] [ 0.063529 0.491627 0.320924 ] [ 0.563529 0.508373 0.179076 ] [ 0.936471 0.991627 0.679076 ] [ 0.436471 0.008373 0.820924 ] [ 0.40912 0.75 0.527182 ] [ 0.90912 0.25 0.972818 ] [ 0.59088 0.25 0.472818 ] [ 0.09088 0.75 0.027182 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.2085129 "source-unit" "angstrom" } "b" { "source-value" 8.36681442 "source-unit" "angstrom" } "c" { "source-value" 10.19097294 "source-unit" "angstrom" } }