{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "Pn3" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.25 0.75 0.75 ] [ 0.75 0.25 0.25 ] [ 0.75 0.25 0.75 ] [ 0 0 0 ] [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.25 ] [ 0 0.5 0.5 ] [ 0.25 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.75 0.75 0.75 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.506697 0.507578 0.691525 ] [ 0.808475 0.993303 0.507578 ] [ 0.691525 0.993303 0.992422 ] [ 0.507578 0.808475 0.993303 ] [ 0.993303 0.992422 0.691525 ] [ 0.007578 0.308475 0.006697 ] [ 0.308475 0.006697 0.007578 ] [ 0.808475 0.506697 0.992422 ] [ 0.507578 0.691525 0.506697 ] [ 0.006697 0.492422 0.191525 ] [ 0.992422 0.808475 0.506697 ] [ 0.493303 0.492422 0.308475 ] [ 0.506697 0.992422 0.808475 ] [ 0.007578 0.191525 0.493303 ] [ 0.691525 0.506697 0.507578 ] [ 0.492422 0.191525 0.006697 ] [ 0.492422 0.308475 0.493303 ] [ 0.191525 0.006697 0.492422 ] [ 0.992422 0.691525 0.993303 ] [ 0.993303 0.507578 0.808475 ] [ 0.493303 0.007578 0.191525 ] [ 0.006697 0.007578 0.308475 ] [ 0.191525 0.493303 0.007578 ] [ 0.308475 0.493303 0.492422 ] [ 0.516267 0.250112 0.911493 ] [ 0.016267 0.750112 0.088507 ] [ 0.411493 0.016267 0.749888 ] [ 0.249888 0.588507 0.516267 ] [ 0.911493 0.516267 0.250112 ] [ 0.247787 0.100707 0.039263 ] [ 0.399293 0.039263 0.252213 ] [ 0.539263 0.752213 0.600707 ] [ 0.588507 0.983733 0.250112 ] [ 0.460737 0.247787 0.399293 ] [ 0.088507 0.016267 0.750112 ] [ 0.399293 0.460737 0.247787 ] [ 0.749888 0.411493 0.016267 ] [ 0.899293 0.539263 0.747787 ] [ 0.460737 0.252213 0.100707 ] [ 0.911493 0.983733 0.249888 ] [ 0.899293 0.960737 0.752213 ] [ 0.250112 0.911493 0.516267 ] [ 0.088507 0.483733 0.749888 ] [ 0.100707 0.460737 0.252213 ] [ 0.960737 0.752213 0.899293 ] [ 0.250112 0.588507 0.983733 ] [ 0.247787 0.399293 0.460737 ] [ 0.749888 0.088507 0.483733 ] [ 0.016267 0.749888 0.411493 ] [ 0.252213 0.399293 0.039263 ] [ 0.411493 0.483733 0.750112 ] [ 0.983733 0.250112 0.588507 ] [ 0.588507 0.516267 0.249888 ] [ 0.960737 0.747787 0.600707 ] [ 0.752213 0.600707 0.539263 ] [ 0.600707 0.539263 0.752213 ] [ 0.249888 0.911493 0.983733 ] [ 0.747787 0.899293 0.539263 ] [ 0.750112 0.088507 0.016267 ] [ 0.516267 0.249888 0.588507 ] [ 0.752213 0.899293 0.960737 ] [ 0.750112 0.411493 0.483733 ] [ 0.983733 0.249888 0.911493 ] [ 0.483733 0.749888 0.088507 ] [ 0.100707 0.039263 0.247787 ] [ 0.252213 0.100707 0.460737 ] [ 0.039263 0.252213 0.399293 ] [ 0.600707 0.960737 0.747787 ] [ 0.483733 0.750112 0.411493 ] [ 0.539263 0.747787 0.899293 ] [ 0.747787 0.600707 0.960737 ] [ 0.039263 0.247787 0.100707 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Ce" "Ce" "Ni" "Ni" "Ni" "Ni" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" ] } "a" { "source-value" 10.9621954 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.071982290340909 "source-unit" "eV" } }