{ "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" [ [ 0.106976 0.752667 0.750427 ] [ 0.893024 0.752667 0.249573 ] [ 0.106976 0.247333 0.750427 ] [ 0.893024 0.247333 0.249573 ] [ 0.606976 0.252667 0.750427 ] [ 0.393024 0.252667 0.249573 ] [ 0.606976 0.747333 0.750427 ] [ 0.393024 0.747333 0.249573 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0.842712 0.5 ] [ 0 0.662244 0 ] [ 0 0.337756 0 ] [ 0 0.157288 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0.342712 0.5 ] [ 0.5 0.162244 0 ] [ 0.5 0.837756 0 ] [ 0.5 0.657288 0.5 ] [ 0.157401 0.831898 0.106754 ] [ 0.842599 0.831898 0.893246 ] [ 0.164213 0.673484 0.393898 ] [ 0.835787 0.673484 0.606102 ] [ 0.831946 0 0.604285 ] [ 0.680946 0 0.100911 ] [ 0.319054 0 0.899089 ] [ 0.168054 0 0.395715 ] [ 0.164213 0.326516 0.393898 ] [ 0.835787 0.326516 0.606102 ] [ 0.157401 0.168102 0.106754 ] [ 0.842599 0.168102 0.893246 ] [ 0.657401 0.331898 0.106754 ] [ 0.342599 0.331898 0.893246 ] [ 0.664213 0.173484 0.393898 ] [ 0.335787 0.173484 0.606102 ] [ 0.331946 0.5 0.604285 ] [ 0.180946 0.5 0.100911 ] [ 0.819054 0.5 0.899089 ] [ 0.668054 0.5 0.395715 ] [ 0.664213 0.826516 0.393898 ] [ 0.335787 0.826516 0.606102 ] [ 0.657401 0.668102 0.106754 ] [ 0.342599 0.668102 0.893246 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "O" "O" "O" "O" "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" 5.2093317 "source-unit" "angstrom" } "b" { "source-value" 8.88361124 "source-unit" "angstrom" } "c" { "source-value" 10.24840416 "source-unit" "angstrom" } "beta" { "source-value" 91.17863174 "source-unit" "degree" } }