{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P31c" } "basis-atom-coordinates" { "source-value" [ [ 0.40793 0.47689 0.479418 ] [ 0.06896 0.59207 0.479418 ] [ 0.52311 0.93104 0.479418 ] [ 0.59207 0.06896 0.979418 ] [ 0.93104 0.52311 0.979418 ] [ 0.47689 0.40793 0.979418 ] [ 0.023339 0.257174 0.257807 ] [ 0.742826 0.766165 0.257807 ] [ 0.976661 0.233835 0.757807 ] [ 0.233835 0.976661 0.257807 ] [ 0.257174 0.023339 0.757807 ] [ 0.766165 0.742826 0.757807 ] [ 0.333333 0.666667 0.195414 ] [ 0 0 0.990981 ] [ 0 0 0.490981 ] [ 0.333333 0.666667 0.781552 ] [ 0.666667 0.333333 0.695414 ] [ 0.666667 0.333333 0.281552 ] [ 0.13391 0.221334 0.438947 ] [ 0.242748 0.444217 0.138934 ] [ 0.123457 0.499875 0.839937 ] [ 0.500125 0.623582 0.839937 ] [ 0.555783 0.798531 0.138934 ] [ 0.333333 0.666667 0.355305 ] [ 0 0 0.15744 ] [ 0 0 0.65744 ] [ 0.333333 0.666667 0.621481 ] [ 0.778666 0.912576 0.438947 ] [ 0.86609 0.087424 0.938947 ] [ 0.201469 0.757252 0.138934 ] [ 0.376418 0.876543 0.839937 ] [ 0.087424 0.86609 0.438947 ] [ 0.757252 0.201469 0.638934 ] [ 0.876543 0.376418 0.339937 ] [ 0.499875 0.123457 0.339937 ] [ 0.444217 0.242748 0.638934 ] [ 0.666667 0.333333 0.855305 ] [ 0.666667 0.333333 0.121481 ] [ 0.221334 0.13391 0.938947 ] [ 0.798531 0.555783 0.638934 ] [ 0.623582 0.500125 0.339937 ] [ 0.912576 0.778666 0.938947 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "P" "P" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 7.55336377 "source-unit" "angstrom" } "c" { "source-value" 9.60789705 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.171331509761904 "source-unit" "eV" } }