{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/ncc" } "basis-atom-coordinates" { "source-value" [ [ 0.315518 0.340406 0.603043 ] [ 0.684482 0.340406 0.103043 ] [ 0.659594 0.315518 0.396957 ] [ 0.5 0 0.71956 ] [ 0.340406 0.684482 0.396957 ] [ 0.184482 0.159594 0.396957 ] [ 0.159594 0.815518 0.603043 ] [ 0.840406 0.184482 0.603043 ] [ 0.5 0 0.21956 ] [ 0.159594 0.184482 0.103043 ] [ 0.184482 0.840406 0.896957 ] [ 0.340406 0.315518 0.896957 ] [ 0.815518 0.840406 0.396957 ] [ 0.684482 0.659594 0.603043 ] [ 0.315518 0.659594 0.103043 ] [ 0.815518 0.159594 0.896957 ] [ 0.840406 0.815518 0.103043 ] [ 0 0.5 0.28044 ] [ 0.659594 0.684482 0.896957 ] [ 0 0.5 0.78044 ] [ 0.11857 0.88143 0.25 ] [ 0.61857 0.38143 0.75 ] [ 0.88143 0.88143 0.75 ] [ 0.88143 0.11857 0.25 ] [ 0.38143 0.38143 0.25 ] [ 0.11857 0.11857 0.75 ] [ 0.5 0 0.503506 ] [ 0.38143 0.61857 0.75 ] [ 0 0.5 0.496494 ] [ 0 0.5 0.996494 ] [ 0.61857 0.61857 0.25 ] [ 0.5 0 0.003506 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.97173851 "source-unit" "angstrom" } "c" { "source-value" 14.71838163 "source-unit" "angstrom" } }