{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.75 0.75 ] [ 0 0.247124 0 ] [ 0.75 0.25 0.25 ] [ 0 0.752876 0 ] [ 0.25 0.25 0.25 ] [ 0 0.747124 0.5 ] [ 0.75 0.75 0.75 ] [ 0 0.252876 0.5 ] [ 0.75 0.25 0.75 ] [ 0.5 0.747124 0 ] [ 0.25 0.75 0.25 ] [ 0.5 0.252876 0 ] [ 0.75 0.75 0.25 ] [ 0.5 0.247124 0.5 ] [ 0.25 0.25 0.75 ] [ 0.5 0.752876 0.5 ] [ 0.243612 0 0.080853 ] [ 0.243612 0 0.919147 ] [ 0.756388 0 0.919147 ] [ 0.756388 0 0.080853 ] [ 0 0 0.161582 ] [ 0 0 0.838418 ] [ 0.243612 0.5 0.580853 ] [ 0.243612 0.5 0.419147 ] [ 0.756388 0.5 0.419147 ] [ 0.756388 0.5 0.580853 ] [ 0 0.5 0.661582 ] [ 0 0.5 0.338418 ] [ 0.743612 0.5 0.080853 ] [ 0.743612 0.5 0.919147 ] [ 0.256388 0.5 0.919147 ] [ 0.256388 0.5 0.080853 ] [ 0.5 0.5 0.161582 ] [ 0.5 0.5 0.838418 ] [ 0.743612 0 0.580853 ] [ 0.743612 0 0.419147 ] [ 0.256388 0 0.419147 ] [ 0.256388 0 0.580853 ] [ 0.5 0 0.661582 ] [ 0.5 0 0.338418 ] [ 0.5 0 0.166619 ] [ 0.5 0 0.833381 ] [ 0.5 0.5 0.666619 ] [ 0.5 0.5 0.333381 ] [ 0 0.5 0.166619 ] [ 0 0.5 0.833381 ] [ 0 0 0.666619 ] [ 0 0 0.333381 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" "Ag" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.34501994996 "source-unit" "angstrom" } "b" { "source-value" 8.67647719549 "source-unit" "angstrom" } "c" { "source-value" 14.4350864731 "source-unit" "angstrom" } }