{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.227853 0.214374 0.742827 ] [ 0.244536 0.290149 0.174508 ] [ 0.755464 0.790149 0.825492 ] [ 0.772147 0.714374 0.257173 ] [ 0.165392 0.762498 0.970091 ] [ 0.176969 0.743428 0.539093 ] [ 0.146887 0.234948 0.326502 ] [ 0.432094 0.270583 0.895912 ] [ 0.539636 0.250128 0.603514 ] [ 0.460364 0.750128 0.396486 ] [ 0.567906 0.770583 0.104088 ] [ 0.853113 0.734948 0.673498 ] [ 0.823031 0.243428 0.460907 ] [ 0.834608 0.262498 0.029909 ] [ 0.036686 0.064664 0.993277 ] [ 0.969529 0.434172 0.707046 ] [ 0.060743 0.760051 0.616938 ] [ 0.022444 0.895613 0.741475 ] [ 0.028625 0.026224 0.502175 ] [ 0.302385 0.453807 0.956558 ] [ 0.978835 0.244269 0.109922 ] [ 0.369734 0.955404 0.934097 ] [ 0.190281 0.269405 0.840147 ] [ 0.306776 0.445937 0.573658 ] [ 0.352349 0.229983 0.271729 ] [ 0.233157 0.550954 0.363043 ] [ 0.472224 0.269474 0.686434 ] [ 0.359455 0.721732 0.477034 ] [ 0.375298 0.961339 0.58343 ] [ 0.312325 0.058025 0.389612 ] [ 0.439831 0.613634 0.171634 ] [ 0.686374 0.259496 0.947911 ] [ 0.520664 0.571828 0.861073 ] [ 0.479336 0.071828 0.138927 ] [ 0.313626 0.759496 0.052089 ] [ 0.560169 0.113634 0.828366 ] [ 0.687675 0.558025 0.610388 ] [ 0.624702 0.461339 0.41657 ] [ 0.640545 0.221732 0.522966 ] [ 0.527776 0.769474 0.313566 ] [ 0.766843 0.050954 0.636957 ] [ 0.647651 0.729983 0.728271 ] [ 0.693224 0.945937 0.426342 ] [ 0.809719 0.769405 0.159853 ] [ 0.630266 0.455404 0.065903 ] [ 0.021165 0.744269 0.890078 ] [ 0.697615 0.953807 0.043442 ] [ 0.971375 0.526224 0.497825 ] [ 0.977556 0.395613 0.258525 ] [ 0.939257 0.260051 0.383062 ] [ 0.030471 0.934172 0.292954 ] [ 0.963314 0.564664 0.006723 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.19651587 "source-unit" "angstrom" } "b" { "source-value" 7.43742783 "source-unit" "angstrom" } "c" { "source-value" 29.75729041 "source-unit" "angstrom" } "beta" { "source-value" 95.99613479 "source-unit" "degree" } }