{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.987919 0.202587 0.728765 ] [ 0.012081 0.797413 0.271235 ] [ 0.759651 0.263761 0.171648 ] [ 0.240349 0.736239 0.828352 ] [ 0.847872 0.453321 0.685157 ] [ 0.152128 0.546679 0.314843 ] [ 0.635961 0.510065 0.100471 ] [ 0.364039 0.489935 0.899529 ] [ 0.642489 0.283458 0.410896 ] [ 0.357511 0.716542 0.589104 ] [ 0.120975 0.147211 0.498044 ] [ 0.879025 0.852789 0.501956 ] [ 0.462396 0.82459 0.834229 ] [ 0.537604 0.17541 0.165771 ] [ 0.034713 0.292156 0.142618 ] [ 0.965287 0.707844 0.857382 ] [ 0.761867 0.759029 0.256299 ] [ 0.238133 0.240971 0.743701 ] [ 0.263158 0.874669 0.226334 ] [ 0.736842 0.125331 0.773666 ] [ 0.883589 0.218004 0.953048 ] [ 0.116411 0.781996 0.046952 ] [ 0.105614 0.971516 0.794935 ] [ 0.894386 0.028484 0.205065 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.43989054 "source-unit" "angstrom" } "b" { "source-value" 9.4863923 "source-unit" "angstrom" } "c" { "source-value" 10.22838792 "source-unit" "angstrom" } "alpha" { "source-value" 77.21135046 "source-unit" "degree" } "beta" { "source-value" 67.39243888 "source-unit" "degree" } "gamma" { "source-value" 69.32453282 "source-unit" "degree" } }