{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pca2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.942413 0.009675 0.562943 ] [ 0.45518 0.011432 0.938223 ] [ 0.034083 0.791917 0.205242 ] [ 0.525768 0.793672 0.308803 ] [ 0.034083 0.708083 0.705242 ] [ 0.525768 0.706328 0.808803 ] [ 0.45518 0.488568 0.438223 ] [ 0.942413 0.490325 0.062943 ] [ 0.54482 0.511432 0.938223 ] [ 0.057587 0.509675 0.562943 ] [ 0.474232 0.293672 0.308803 ] [ 0.965917 0.291917 0.205242 ] [ 0.474232 0.206328 0.808803 ] [ 0.965917 0.208083 0.705242 ] [ 0.54482 0.988568 0.438223 ] [ 0.057587 0.990325 0.062943 ] [ 0.945067 0.97901 0.811937 ] [ 0.009322 0.774419 0.430841 ] [ 0.009322 0.725581 0.930841 ] [ 0.945067 0.52099 0.311937 ] [ 0.054933 0.47901 0.811937 ] [ 0.990678 0.274419 0.430841 ] [ 0.990678 0.225581 0.930841 ] [ 0.054933 0.02099 0.311937 ] [ 0.450839 0.973371 0.691693 ] [ 0.509745 0.775655 0.062724 ] [ 0.509745 0.724345 0.562724 ] [ 0.450839 0.526629 0.191693 ] [ 0.549161 0.473371 0.691693 ] [ 0.490255 0.275655 0.062724 ] [ 0.490255 0.224345 0.562724 ] [ 0.549161 0.026629 0.191693 ] [ 0.711953 0.974585 0.306541 ] [ 0.181514 0.983271 0.197912 ] [ 0.209517 0.907058 0.389999 ] [ 0.697018 0.93405 0.088012 ] [ 0.870135 0.809509 0.831772 ] [ 0.38397 0.787835 0.682063 ] [ 0.755679 0.843012 0.504745 ] [ 0.224625 0.840191 0.988148 ] [ 0.755679 0.656988 0.004745 ] [ 0.224625 0.659809 0.488148 ] [ 0.870135 0.690491 0.331772 ] [ 0.38397 0.712165 0.182063 ] [ 0.697018 0.56595 0.588012 ] [ 0.209517 0.592942 0.889999 ] [ 0.711953 0.525415 0.806541 ] [ 0.181514 0.516729 0.697912 ] [ 0.818486 0.483271 0.197912 ] [ 0.288047 0.474585 0.306541 ] [ 0.790483 0.407058 0.389999 ] [ 0.302982 0.43405 0.088012 ] [ 0.61603 0.287835 0.682063 ] [ 0.129865 0.309509 0.831772 ] [ 0.775375 0.340191 0.988148 ] [ 0.244321 0.343012 0.504745 ] [ 0.775375 0.159809 0.488148 ] [ 0.244321 0.156988 0.004745 ] [ 0.61603 0.212165 0.182063 ] [ 0.129865 0.190491 0.331772 ] [ 0.302982 0.06595 0.588012 ] [ 0.790483 0.092942 0.889999 ] [ 0.818486 0.016729 0.697912 ] [ 0.288047 0.025415 0.806541 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.03397826 "source-unit" "angstrom" } "b" { "source-value" 10.10768576 "source-unit" "angstrom" } "c" { "source-value" 14.28422586 "source-unit" "angstrom" } }