{ "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 0.5 0 ] [ 0.834917 0 0.671513 ] [ 0.665083 0.5 0.328487 ] [ 0.5 0 0 ] [ 0.334917 0.5 0.671513 ] [ 0.165083 0 0.328487 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.830974 0 0.154972 ] [ 0.669026 0.5 0.845028 ] [ 0.330974 0.5 0.154972 ] [ 0.169026 0 0.845028 ] [ 0.847611 0.5 0.415635 ] [ 0.667374 0 0.076491 ] [ 0.652389 0 0.584365 ] [ 0.000397 0 0.724531 ] [ 0.999603 0 0.275469 ] [ 0.832626 0.5 0.923509 ] [ 0.347611 0 0.415635 ] [ 0.167374 0.5 0.076491 ] [ 0.152389 0.5 0.584365 ] [ 0.500397 0.5 0.724531 ] [ 0.499603 0.5 0.275469 ] [ 0.332626 0 0.923509 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "V" "V" "Fe" "Fe" "Fe" "Fe" "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" 12.97693826 "source-unit" "angstrom" } "b" { "source-value" 3.00188885 "source-unit" "angstrom" } "c" { "source-value" 6.02210627 "source-unit" "angstrom" } "beta" { "source-value" 103.82193844 "source-unit" "degree" } }