{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.007168 0.242532 0.499446 ] [ 0.992832 0.757468 0.500554 ] [ 0.492832 0.242532 0.500554 ] [ 0.25 0.777592 0.5 ] [ 0.507168 0.757468 0.499446 ] [ 0.75 0.222408 0.5 ] [ 0.055465 0.506858 0.236912 ] [ 0.444535 0.506858 0.763088 ] [ 0.189427 0.993797 0.764405 ] [ 0.25 0.988503 0 ] [ 0.555465 0.493142 0.236912 ] [ 0.310573 0.993797 0.235595 ] [ 0.944535 0.493142 0.763088 ] [ 0.75 0.011497 0 ] [ 0.689427 0.006203 0.764405 ] [ 0.810573 0.006203 0.235595 ] [ 0.221535 0.49745 0.885556 ] [ 0.278465 0.49745 0.114444 ] [ 0.028304 0.001765 0.115128 ] [ 0.089503 0.00412 0.363123 ] [ 0.471696 0.001765 0.884872 ] [ 0.721535 0.50255 0.885556 ] [ 0.410497 0.00412 0.636877 ] [ 0.778465 0.50255 0.114444 ] [ 0.528304 0.998235 0.115128 ] [ 0.589503 0.99588 0.363123 ] [ 0.971696 0.998235 0.884872 ] [ 0.910497 0.99588 0.636877 ] [ 0.162145 0.49592 0.634988 ] [ 0.337855 0.49592 0.365012 ] [ 0.662145 0.50408 0.634988 ] [ 0.837855 0.50408 0.365012 ] [ 0.102854 0.239502 0.880841 ] [ 0.042536 0.24552 0.657474 ] [ 0.294498 0.250402 0.666013 ] [ 0.341024 0.244816 0.873992 ] [ 0.158976 0.244816 0.126008 ] [ 0.18614 0.51183 0.769002 ] [ 0.205502 0.250402 0.333987 ] [ 0.128373 0.513678 0.527223 ] [ 0.099858 0.760476 0.879898 ] [ 0.25 0.504963 0 ] [ 0 0 0 ] [ 0.038543 0.746081 0.658789 ] [ 0.338589 0.763476 0.879292 ] [ 0.457464 0.24552 0.342526 ] [ 0.538543 0.253919 0.658789 ] [ 0.599858 0.239524 0.879898 ] [ 0.31386 0.51183 0.230998 ] [ 0.397146 0.239502 0.119159 ] [ 0.161411 0.763476 0.120708 ] [ 0.371627 0.513678 0.472777 ] [ 0.208038 0.750856 0.341724 ] [ 0.291962 0.750856 0.658276 ] [ 0.050239 0.982509 0.230326 ] [ 0.11092 0.992583 0.466004 ] [ 0.68614 0.48817 0.769002 ] [ 0.449761 0.982509 0.769674 ] [ 0.661411 0.236524 0.120708 ] [ 0.628373 0.486322 0.527223 ] [ 0.542536 0.75448 0.657474 ] [ 0.38908 0.992583 0.533996 ] [ 0.400142 0.760476 0.120102 ] [ 0.708038 0.249144 0.341724 ] [ 0.791962 0.249144 0.658276 ] [ 0.838589 0.236524 0.879292 ] [ 0.5 0 0 ] [ 0.602854 0.760498 0.880841 ] [ 0.461457 0.746081 0.341211 ] [ 0.75 0.495037 0 ] [ 0.841024 0.755184 0.873992 ] [ 0.900142 0.239524 0.120102 ] [ 0.961457 0.253919 0.341211 ] [ 0.81386 0.48817 0.230998 ] [ 0.550239 0.017491 0.230326 ] [ 0.871627 0.486322 0.472777 ] [ 0.61092 0.007417 0.466004 ] [ 0.658976 0.755184 0.126008 ] [ 0.705502 0.749598 0.333987 ] [ 0.794498 0.749598 0.666013 ] [ 0.897146 0.760498 0.119159 ] [ 0.88908 0.007417 0.533996 ] [ 0.949761 0.017491 0.769674 ] [ 0.957464 0.75448 0.342526 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Nb" "Nb" "Nb" "Nb" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 11.08620584 "source-unit" "angstrom" } "b" { "source-value" 5.54799669 "source-unit" "angstrom" } "c" { "source-value" 17.16234725 "source-unit" "angstrom" } "beta" { "source-value" 99.04175425 "source-unit" "degree" } }