{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.193105 0.5 0.294928 ] [ 0.806895 0.5 0.705072 ] [ 0 0.5 0 ] [ 0.693105 0 0.294928 ] [ 0.306895 0 0.705072 ] [ 0.5 0 0 ] [ 0.01377 0.5 0.640148 ] [ 0.98623 0.5 0.359852 ] [ 0.196139 0.5 0.912844 ] [ 0.909939 0 0.464332 ] [ 0.090061 0 0.535668 ] [ 0.907269 0 0.20294 ] [ 0.092731 0 0.79706 ] [ 0.803861 0.5 0.087156 ] [ 0.51377 0 0.640148 ] [ 0.48623 0 0.359852 ] [ 0.696139 0 0.912844 ] [ 0.409939 0.5 0.464332 ] [ 0.590061 0.5 0.535668 ] [ 0.407269 0.5 0.20294 ] [ 0.592731 0.5 0.79706 ] [ 0.303861 0 0.087156 ] [ 0.847058 0.5 0.346809 ] [ 0.838959 0 0.976286 ] [ 0.161041 0 0.023714 ] [ 0.152942 0.5 0.653191 ] [ 0.044362 0 0.296509 ] [ 0.955638 0 0.703491 ] [ 0.347058 0 0.346809 ] [ 0.338959 0.5 0.976286 ] [ 0.661041 0.5 0.023714 ] [ 0.652942 0 0.653191 ] [ 0.544362 0.5 0.296509 ] [ 0.455638 0.5 0.703491 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 17.3348830522 "source-unit" "angstrom" } "b" { "source-value" 3.85599007 "source-unit" "angstrom" } "c" { "source-value" 9.87058664812 "source-unit" "angstrom" } "beta" { "source-value" 106.517812759 "source-unit" "degree" } }