{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.33628 0 0.80422 ] [ 0.045152 0.23042 0.62884 ] [ 0.545152 0.26958 0.62884 ] [ 0.213363 0.5 0.807608 ] [ 0.83628 0.5 0.80422 ] [ 0.545152 0.73042 0.62884 ] [ 0.045152 0.76958 0.62884 ] [ 0.713363 0 0.807608 ] [ 0.283162 0.24958 0.107372 ] [ 0.485163 0 0.411199 ] [ 0.332766 0.5 0.367754 ] [ 0.783162 0.25042 0.107372 ] [ 0.783162 0.74958 0.107372 ] [ 0.985163 0.5 0.411199 ] [ 0.832766 0 0.367754 ] [ 0.283162 0.75042 0.107372 ] [ 0.108234 0 0.649881 ] [ 0.614459 0.312692 0.299095 ] [ 0.114459 0.187308 0.299095 ] [ 0.433923 0.355649 0.917227 ] [ 0.933923 0.144351 0.917227 ] [ 0.0268 0.5 0.054271 ] [ 0.608234 0.5 0.649881 ] [ 0.114459 0.812692 0.299095 ] [ 0.614459 0.687308 0.299095 ] [ 0.933923 0.855649 0.917227 ] [ 0.433923 0.644351 0.917227 ] [ 0.5268 0 0.054271 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.68520214 "source-unit" "angstrom" } "b" { "source-value" 9.94356736 "source-unit" "angstrom" } "c" { "source-value" 5.84927524 "source-unit" "angstrom" } "beta" { "source-value" 93.62661238 "source-unit" "degree" } }