{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.20985 0 0.223177 ] [ 0.012359 0 0.810718 ] [ 0.097581 0.5 0.350116 ] [ 0.902419 0.5 0.649884 ] [ 0.873688 0.5 0.061108 ] [ 0.79015 0 0.776823 ] [ 0.987641 0 0.189282 ] [ 0.126312 0.5 0.938892 ] [ 0.70985 0.5 0.223177 ] [ 0.512359 0.5 0.810718 ] [ 0.597581 0 0.350116 ] [ 0.402419 0 0.649884 ] [ 0.373688 0 0.061108 ] [ 0.29015 0.5 0.776823 ] [ 0.487641 0.5 0.189282 ] [ 0.626312 0 0.938892 ] [ 0.958811 0.5 0.945871 ] [ 0.899451 0 0.865315 ] [ 0.100549 0 0.134685 ] [ 0.041189 0.5 0.054129 ] [ 0.458811 0 0.945871 ] [ 0.399451 0.5 0.865315 ] [ 0.600549 0.5 0.134685 ] [ 0.541189 0 0.054129 ] [ 0.787388 0 0.131828 ] [ 0.212612 0 0.868172 ] [ 0.801603 0.5 0.516644 ] [ 0.198397 0.5 0.483356 ] [ 0 0.5 0.5 ] [ 0.103307 0 0.646082 ] [ 0.896693 0 0.353918 ] [ 0.287388 0.5 0.131828 ] [ 0.712612 0.5 0.868172 ] [ 0.301603 0 0.516644 ] [ 0.698397 0 0.483356 ] [ 0.5 0 0.5 ] [ 0.603307 0.5 0.646082 ] [ 0.396693 0.5 0.353918 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 29.6645008338 "source-unit" "angstrom" } "b" { "source-value" 4.03246031338 "source-unit" "angstrom" } "c" { "source-value" 8.79183963765 "source-unit" "angstrom" } "beta" { "source-value" 94.2428098188 "source-unit" "degree" } }