{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.868493 0.368493 0.5 ] [ 0.368493 0.131507 0.5 ] [ 0.631507 0.868493 0.5 ] [ 0.131507 0.631507 0.5 ] [ 0.047686 0.261476 0 ] [ 0.261476 0.952314 0 ] [ 0.738524 0.047686 0 ] [ 0.952314 0.738524 0 ] [ 0.452314 0.761476 0 ] [ 0.547686 0.238524 0 ] [ 0.761476 0.547686 0 ] [ 0.238524 0.452314 0 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.714435 0.214435 0.5 ] [ 0.214435 0.285565 0.5 ] [ 0.785565 0.714435 0.5 ] [ 0.285565 0.785565 0.5 ] [ 0.138929 0.098129 0.5 ] [ 0.098129 0.861071 0.5 ] [ 0.901871 0.138929 0.5 ] [ 0.861071 0.901871 0.5 ] [ 0.361071 0.598129 0.5 ] [ 0.638929 0.401871 0.5 ] [ 0.598129 0.638929 0.5 ] [ 0.401871 0.361071 0.5 ] [ 0.573432 0.073432 0.5 ] [ 0.073432 0.426568 0.5 ] [ 0.926568 0.573432 0.5 ] [ 0.426568 0.926568 0.5 ] [ 0.335343 0.288483 0 ] [ 0.288483 0.664657 0 ] [ 0.711517 0.335343 0 ] [ 0.664657 0.711517 0 ] [ 0.164657 0.788483 0 ] [ 0.835343 0.211517 0 ] [ 0.788483 0.835343 0 ] [ 0.211517 0.164657 0 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.85095856 "source-unit" "angstrom" } "c" { "source-value" 4.17515436 "source-unit" "angstrom" } }