{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] [ 0.829304 0.329304 0.117517 ] [ 0.829304 0.329304 0.882483 ] [ 0.670696 0.829304 0.882483 ] [ 0.670696 0.829304 0.117517 ] [ 0.329304 0.170696 0.117517 ] [ 0.170696 0.670696 0.117517 ] [ 0.170696 0.670696 0.882483 ] [ 0.329304 0.170696 0.882483 ] [ 0.329304 0.829304 0.617517 ] [ 0.329304 0.829304 0.382483 ] [ 0.170696 0.329304 0.382483 ] [ 0.170696 0.329304 0.617517 ] [ 0.829304 0.670696 0.617517 ] [ 0.670696 0.170696 0.617517 ] [ 0.670696 0.170696 0.382483 ] [ 0.829304 0.670696 0.382483 ] [ 0.703541 0.568888 0 ] [ 0.931112 0.796459 0 ] [ 0.631664 0.131664 0.185324 ] [ 0.868336 0.631664 0.185324 ] [ 0.296459 0.431112 0 ] [ 0.131664 0.368336 0.814676 ] [ 0.868336 0.631664 0.814676 ] [ 0.631664 0.131664 0.814676 ] [ 0.368336 0.868336 0.814676 ] [ 0.368336 0.868336 0.185324 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.568888 0.296459 0 ] [ 0.203541 0.931112 0 ] [ 0.796459 0.068888 0 ] [ 0.068888 0.203541 0 ] [ 0.131664 0.368336 0.185324 ] [ 0.431112 0.703541 0 ] [ 0.203541 0.068888 0.5 ] [ 0.431112 0.296459 0.5 ] [ 0.131664 0.631664 0.685324 ] [ 0.368336 0.131664 0.685324 ] [ 0.796459 0.931112 0.5 ] [ 0.631664 0.868336 0.314676 ] [ 0.368336 0.131664 0.314676 ] [ 0.131664 0.631664 0.314676 ] [ 0.868336 0.368336 0.314676 ] [ 0.868336 0.368336 0.685324 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.068888 0.796459 0.5 ] [ 0.703541 0.431112 0.5 ] [ 0.296459 0.568888 0.5 ] [ 0.568888 0.703541 0.5 ] [ 0.631664 0.868336 0.685324 ] [ 0.931112 0.203541 0.5 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.80914389098 "source-unit" "angstrom" } "c" { "source-value" 11.3955184913 "source-unit" "angstrom" } }