{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.659562 0.883554 0.040781 ] [ 0.872217 0.826034 0.439545 ] [ 0.659562 0.116446 0.540781 ] [ 0.872217 0.173966 0.939545 ] [ 0 0.67303 0.25 ] [ 0 0.32697 0.75 ] [ 0.127783 0.826034 0.060455 ] [ 0.340438 0.883554 0.459219 ] [ 0.127783 0.173966 0.560455 ] [ 0.340438 0.116446 0.959219 ] [ 0.159562 0.383554 0.040781 ] [ 0.372217 0.326034 0.439545 ] [ 0.159562 0.616446 0.540781 ] [ 0.372217 0.673966 0.939545 ] [ 0.5 0.17303 0.25 ] [ 0.5 0.82697 0.75 ] [ 0.627783 0.326034 0.060455 ] [ 0.840438 0.383554 0.459219 ] [ 0.627783 0.673966 0.560455 ] [ 0.840438 0.616446 0.959219 ] [ 0 0.088353 0.25 ] [ 0 0.911647 0.75 ] [ 0.5 0.588353 0.25 ] [ 0.5 0.411647 0.75 ] [ 0.686769 0.113331 0.089511 ] [ 0.156487 0.16939 0.106345 ] [ 0.686769 0.886669 0.589511 ] [ 0 0.886756 0.25 ] [ 0.156487 0.83061 0.606345 ] [ 0.843513 0.16939 0.393655 ] [ 0 0.113244 0.75 ] [ 0.313231 0.113331 0.410489 ] [ 0.843513 0.83061 0.893655 ] [ 0.313231 0.886669 0.910489 ] [ 0.186769 0.613331 0.089511 ] [ 0.656487 0.66939 0.106345 ] [ 0.186769 0.386669 0.589511 ] [ 0.5 0.386756 0.25 ] [ 0.656487 0.33061 0.606345 ] [ 0.343513 0.66939 0.393655 ] [ 0.5 0.613244 0.75 ] [ 0.813231 0.613331 0.410489 ] [ 0.343513 0.33061 0.893655 ] [ 0.813231 0.386669 0.910489 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ta" "Ta" "Ta" "Ta" "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" 5.73771178 "source-unit" "angstrom" } "b" { "source-value" 9.36624442 "source-unit" "angstrom" } "c" { "source-value" 9.09551738 "source-unit" "angstrom" } "beta" { "source-value" 104.6937291 "source-unit" "degree" } }