{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.172566 0.712857 0.286596 ] [ 0.672566 0.787143 0.786596 ] [ 0.827434 0.712857 0.213404 ] [ 0.327434 0.787143 0.713404 ] [ 0.672566 0.212857 0.286596 ] [ 0.172566 0.287143 0.786596 ] [ 0.327434 0.212857 0.213404 ] [ 0.827434 0.287143 0.713404 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.5 0.860394 0.25 ] [ 0 0.639606 0.75 ] [ 0 0.360394 0.25 ] [ 0.5 0.139606 0.75 ] [ 0.442615 0.739845 0.395827 ] [ 0.829998 0.471188 0.127926 ] [ 0 0.903041 0.25 ] [ 0.942615 0.760155 0.895827 ] [ 0.670002 0.971188 0.372074 ] [ 0.829998 0.528812 0.627926 ] [ 0.557385 0.739845 0.104173 ] [ 0.5 0.596959 0.75 ] [ 0.670002 0.028812 0.872074 ] [ 0.057385 0.760155 0.604173 ] [ 0.942615 0.239845 0.395827 ] [ 0.329998 0.971188 0.127926 ] [ 0.5 0.403041 0.25 ] [ 0.442615 0.260155 0.895827 ] [ 0.170002 0.471188 0.372074 ] [ 0.329998 0.028812 0.627926 ] [ 0.057385 0.239845 0.104173 ] [ 0 0.096959 0.75 ] [ 0.170002 0.528812 0.872074 ] [ 0.557385 0.260155 0.604173 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "P" "P" "P" "P" "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" 7.79424309 "source-unit" "angstrom" } "b" { "source-value" 7.71962792 "source-unit" "angstrom" } "c" { "source-value" 7.05958125 "source-unit" "angstrom" } "beta" { "source-value" 112.61937882 "source-unit" "degree" } }