{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.01801 0.048345 0.34587 ] [ 0.01801 0.451655 0.84587 ] [ 0.48199 0.548345 0.34587 ] [ 0.48199 0.951655 0.84587 ] [ 0.51801 0.048345 0.15413 ] [ 0.51801 0.451655 0.65413 ] [ 0.98199 0.548345 0.15413 ] [ 0.98199 0.951655 0.65413 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.084556 0.461422 0.332179 ] [ 0.084556 0.038578 0.832179 ] [ 0.192501 0.306456 0.028761 ] [ 0.192501 0.193544 0.528761 ] [ 0.307499 0.806456 0.028761 ] [ 0.307499 0.693544 0.528761 ] [ 0.415444 0.538578 0.832179 ] [ 0.415444 0.961422 0.332179 ] [ 0.584556 0.038578 0.667821 ] [ 0.584556 0.461422 0.167821 ] [ 0.692501 0.306456 0.471239 ] [ 0.692501 0.193544 0.971239 ] [ 0.807499 0.806456 0.471239 ] [ 0.807499 0.693544 0.971239 ] [ 0.915444 0.961422 0.167821 ] [ 0.915444 0.538578 0.667821 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Hf" "Hf" "Hf" "Hf" "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" 5.69338695 "source-unit" "angstrom" } "b" { "source-value" 5.76344585 "source-unit" "angstrom" } "c" { "source-value" 12.025417 "source-unit" "angstrom" } }