{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/m" } "basis-atom-coordinates" { "source-value" [ [ 0.122666 0.187352 0.5 ] [ 0.877334 0.812648 0.5 ] [ 0 0 0 ] [ 0.812648 0.122666 0.5 ] [ 0.187352 0.877334 0.5 ] [ 0.622666 0.687352 0 ] [ 0.377334 0.312648 0 ] [ 0.5 0.5 0.5 ] [ 0.312648 0.622666 0 ] [ 0.687352 0.377334 0 ] [ 0.059094 0.757 0 ] [ 0.940906 0.243 0 ] [ 0.757 0.940906 0 ] [ 0.243 0.059094 0 ] [ 0.559094 0.257 0.5 ] [ 0.440906 0.743 0.5 ] [ 0.257 0.440906 0.5 ] [ 0.743 0.559094 0.5 ] [ 0.904429 0.384344 0.5 ] [ 0.384344 0.095571 0.5 ] [ 0.095571 0.615656 0.5 ] [ 0.615656 0.904429 0.5 ] [ 0.404429 0.884344 0 ] [ 0.884344 0.595571 0 ] [ 0.595571 0.115656 0 ] [ 0.115656 0.404429 0 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "P" "P" "P" "P" "P" "P" "P" "P" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.456649038 "source-unit" "angstrom" } "c" { "source-value" 3.64505637088 "source-unit" "angstrom" } }