{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbam" } "basis-atom-coordinates" { "source-value" [ [ 0 0.193817 0.989374 ] [ 0 0.195999 0.190894 ] [ 0 0.304001 0.690894 ] [ 0 0.306183 0.489374 ] [ 0 0.693817 0.510626 ] [ 0 0.695999 0.309106 ] [ 0 0.804001 0.809106 ] [ 0 0.806183 0.010626 ] [ 0 0.00561 0.099827 ] [ 0.5 0.152544 0.809648 ] [ 0.5 0.347456 0.309648 ] [ 0 0.49439 0.599827 ] [ 0 0.50561 0.400173 ] [ 0.5 0.652544 0.690352 ] [ 0.5 0.847456 0.190352 ] [ 0 0.99439 0.900173 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0 0.006205 0.305411 ] [ 0.5 0.143965 0.587731 ] [ 0.5 0.356035 0.087731 ] [ 0 0.493795 0.805411 ] [ 0 0.506205 0.194589 ] [ 0.5 0.643965 0.912269 ] [ 0.5 0.856035 0.412269 ] [ 0 0.993795 0.694589 ] [ 0 0.99732 0.424361 ] [ 0 0.00268 0.575639 ] [ 0.5 0.058957 0.942933 ] [ 0.5 0.04932 0.156073 ] [ 0.5 0.12094 0.665922 ] [ 0 0.096445 0.761253 ] [ 0.5 0.141126 0.504017 ] [ 0.5 0.145633 0.288809 ] [ 0 0.183571 0.857639 ] [ 0 0.202509 0.080981 ] [ 0 0.297491 0.580981 ] [ 0 0.316429 0.357639 ] [ 0.5 0.354367 0.788809 ] [ 0.5 0.358874 0.004017 ] [ 0 0.403555 0.261253 ] [ 0.5 0.37906 0.165922 ] [ 0.5 0.45068 0.656073 ] [ 0.5 0.441043 0.442933 ] [ 0 0.49732 0.075639 ] [ 0 0.50268 0.924361 ] [ 0.5 0.558957 0.557067 ] [ 0.5 0.54932 0.343927 ] [ 0.5 0.62094 0.834078 ] [ 0 0.596445 0.738747 ] [ 0.5 0.641126 0.995983 ] [ 0.5 0.645633 0.211191 ] [ 0 0.683571 0.642361 ] [ 0 0.702509 0.419019 ] [ 0 0.797491 0.919019 ] [ 0 0.816429 0.142361 ] [ 0.5 0.854367 0.711191 ] [ 0.5 0.858874 0.495983 ] [ 0 0.903555 0.238747 ] [ 0.5 0.87906 0.334078 ] [ 0.5 0.95068 0.843927 ] [ 0.5 0.941043 0.057067 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Mn" "Mn" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" "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" 2.94089755 "source-unit" "angstrom" } "b" { "source-value" 9.19941521 "source-unit" "angstrom" } "c" { "source-value" 25.44672031 "source-unit" "angstrom" } }