{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.740791 0.874956 0.994864 ] [ 0.240791 0.625044 0.994864 ] [ 0.759209 0.374956 0.005136 ] [ 0.259209 0.125044 0.005136 ] [ 0.472581 0.633396 0.631639 ] [ 0.554169 0.880976 0.373944 ] [ 0.945831 0.380976 0.626056 ] [ 0.054169 0.619024 0.373944 ] [ 0.445831 0.119024 0.626056 ] [ 0.527419 0.366604 0.368361 ] [ 0.972581 0.866604 0.631639 ] [ 0.027419 0.133396 0.368361 ] [ 0.353005 0.877281 0.808537 ] [ 0.853005 0.622719 0.808537 ] [ 0.146995 0.377281 0.191463 ] [ 0.646995 0.122719 0.191463 ] [ 0.901964 0.866678 0.411983 ] [ 0.401964 0.633322 0.411983 ] [ 0.873567 0.385133 0.413027 ] [ 0.373567 0.114867 0.413027 ] [ 0.126433 0.614867 0.586973 ] [ 0.598036 0.366678 0.588017 ] [ 0.098036 0.133322 0.588017 ] [ 0.626433 0.885133 0.586973 ] [ 0.139798 0.871687 0.172697 ] [ 0.639798 0.628313 0.172697 ] [ 0.360202 0.371687 0.827303 ] [ 0.860202 0.128313 0.827303 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.40568003 "source-unit" "angstrom" } "b" { "source-value" 7.36522596 "source-unit" "angstrom" } "c" { "source-value" 10.23341555 "source-unit" "angstrom" } "beta" { "source-value" 101.77696026 "source-unit" "degree" } }