{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0 0.25 0.625 ] [ 0.75 0.5 0.875 ] [ 0.25 0.5 0.875 ] [ 0.5 0.25 0.125 ] [ 0.5 0.75 0.125 ] [ 0.25 0 0.375 ] [ 0.75 0 0.375 ] [ 0 0.75 0.625 ] [ 0.5 0 0.75 ] [ 0 0 0 ] [ 0 0.5 0.25 ] [ 0.5 0.5 0.5 ] [ 0.797649 0.31539 0.033525 ] [ 0.297649 0.31539 0.716475 ] [ 0.81539 0.202351 0.783525 ] [ 0.31539 0.202351 0.966475 ] [ 0.18461 0.797649 0.783525 ] [ 0.68461 0.797649 0.966475 ] [ 0.202351 0.68461 0.033525 ] [ 0.702351 0.68461 0.716475 ] [ 0.297649 0.81539 0.533525 ] [ 0.797649 0.81539 0.216475 ] [ 0.31539 0.702351 0.283525 ] [ 0.81539 0.702351 0.466475 ] [ 0.68461 0.297649 0.283525 ] [ 0.18461 0.297649 0.466475 ] [ 0.702351 0.18461 0.533525 ] [ 0.202351 0.18461 0.216475 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Ni" "Ni" "Ni" "Ni" "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" 5.3232412 "source-unit" "angstrom" } "c" { "source-value" 9.86420854 "source-unit" "angstrom" } }