{ "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" [ [ 0.248129 0 0.99674 ] [ 0.751871 0 0.00326 ] [ 0 0.753872 0 ] [ 0 0.246128 0 ] [ 0.748129 0.5 0.99674 ] [ 0.251871 0.5 0.00326 ] [ 0.5 0.253872 0 ] [ 0.5 0.746128 0 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0.5 ] [ 0.5 0 0.5 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0.5 ] [ 0 0.5 0.5 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.132617 0 0.271886 ] [ 0.623215 0.756398 0.727044 ] [ 0.628793 0 0.272536 ] [ 0.623215 0.243602 0.727044 ] [ 0.876785 0.743602 0.272956 ] [ 0.867383 0 0.728114 ] [ 0.876785 0.256398 0.272956 ] [ 0.371207 0 0.727464 ] [ 0.632617 0.5 0.271886 ] [ 0.123215 0.256398 0.727044 ] [ 0.128793 0.5 0.272536 ] [ 0.123215 0.743602 0.727044 ] [ 0.376785 0.243602 0.272956 ] [ 0.367383 0.5 0.728114 ] [ 0.376785 0.756398 0.272956 ] [ 0.871207 0.5 0.727464 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Ni" "Ni" "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" 10.21912002 "source-unit" "angstrom" } "b" { "source-value" 5.90271993 "source-unit" "angstrom" } "c" { "source-value" 5.11837073 "source-unit" "angstrom" } "beta" { "source-value" 109.4547451 "source-unit" "degree" } }