{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.866185 ] [ 0.5 0.5 0.116185 ] [ 0.5 0 0.882468 ] [ 0 0 0.132468 ] [ 0 0.5 0.17329 ] [ 0 0 0.92329 ] [ 0.715805 0.482726 0.951126 ] [ 0.517274 0.215805 0.201126 ] [ 0.482726 0.784195 0.201126 ] [ 0.284195 0.517274 0.951126 ] [ 0.718708 0.982859 0.048109 ] [ 0.517141 0.718708 0.798109 ] [ 0.482859 0.281292 0.798109 ] [ 0.281292 0.017141 0.048109 ] [ 0.767311 0.699615 0.113915 ] [ 0.800385 0.767311 0.863915 ] [ 0.199615 0.232689 0.863915 ] [ 0.232689 0.300385 0.113915 ] [ 0.797095 0.268082 0.131715 ] [ 0.231918 0.797095 0.881715 ] [ 0.768082 0.202905 0.881715 ] [ 0.202905 0.731918 0.131715 ] [ 0.5 0 0.366185 ] [ 0 0 0.616185 ] [ 0 0.5 0.382468 ] [ 0.5 0.5 0.632468 ] [ 0.5 0 0.67329 ] [ 0.5 0.5 0.42329 ] [ 0.215805 0.982726 0.451126 ] [ 0.017274 0.715805 0.701126 ] [ 0.982726 0.284195 0.701126 ] [ 0.784195 0.017274 0.451126 ] [ 0.218708 0.482859 0.548109 ] [ 0.017141 0.218708 0.298109 ] [ 0.982859 0.781292 0.298109 ] [ 0.781292 0.517141 0.548109 ] [ 0.267311 0.199615 0.613915 ] [ 0.300385 0.267311 0.363915 ] [ 0.699615 0.732689 0.363915 ] [ 0.732689 0.800385 0.613915 ] [ 0.297095 0.768082 0.631715 ] [ 0.731918 0.297095 0.381715 ] [ 0.268082 0.702905 0.381715 ] [ 0.702905 0.231918 0.631715 ] [ 0.751155 0.999432 0.2495 ] [ 0.500568 0.751155 0.9995 ] [ 0.499432 0.248845 0.9995 ] [ 0.248845 0.000568 0.2495 ] [ 0.999376 0.740732 0.99945 ] [ 0.259268 0.499376 0.24945 ] [ 0.740732 0.500624 0.24945 ] [ 0.000624 0.259268 0.99945 ] [ 0.251155 0.499432 0.7495 ] [ 0.000568 0.251155 0.4995 ] [ 0.999432 0.748845 0.4995 ] [ 0.748845 0.500568 0.7495 ] [ 0.499376 0.240732 0.49945 ] [ 0.759268 0.999376 0.74945 ] [ 0.240732 0.000624 0.74945 ] [ 0.500624 0.759268 0.49945 ] [ 0.396612 0.683769 0.077902 ] [ 0.816231 0.396612 0.827902 ] [ 0.183769 0.603388 0.827902 ] [ 0.603388 0.316231 0.077902 ] [ 0.393145 0.884241 0.978855 ] [ 0.115759 0.893145 0.228855 ] [ 0.884241 0.106855 0.228855 ] [ 0.606855 0.115759 0.978855 ] [ 0.414686 0.670001 0.915561 ] [ 0.329999 0.914686 0.165561 ] [ 0.670001 0.085314 0.165561 ] [ 0.585314 0.329999 0.915561 ] [ 0.116111 0.393078 0.770404 ] [ 0.606922 0.616111 0.020404 ] [ 0.393078 0.383889 0.020404 ] [ 0.883889 0.606922 0.770404 ] [ 0.331304 0.412639 0.833539 ] [ 0.587361 0.831304 0.083539 ] [ 0.412639 0.168696 0.083539 ] [ 0.668696 0.587361 0.833539 ] [ 0.817755 0.892897 0.172459 ] [ 0.607103 0.817755 0.922459 ] [ 0.392897 0.182245 0.922459 ] [ 0.182245 0.107103 0.172459 ] [ 0.79566 0.486226 0.138675 ] [ 0.013774 0.79566 0.888675 ] [ 0.986226 0.20434 0.888675 ] [ 0.20434 0.513774 0.138675 ] [ 0.853994 0.337738 0.989251 ] [ 0.662262 0.353994 0.239251 ] [ 0.012842 0.309901 0.109639 ] [ 0.190099 0.012842 0.859639 ] [ 0.809901 0.987158 0.859639 ] [ 0.987158 0.690099 0.109639 ] [ 0.615204 0.101748 0.78414 ] [ 0.898252 0.115204 0.03414 ] [ 0.101748 0.884796 0.03414 ] [ 0.384796 0.898252 0.78414 ] [ 0.10825 0.383184 0.961894 ] [ 0.616816 0.60825 0.211894 ] [ 0.383184 0.39175 0.211894 ] [ 0.89175 0.616816 0.961894 ] [ 0.136321 0.156502 0.009625 ] [ 0.343498 0.136321 0.759625 ] [ 0.656502 0.863679 0.759625 ] [ 0.863679 0.843498 0.009625 ] [ 0.146006 0.662262 0.989251 ] [ 0.337738 0.646006 0.239251 ] [ 0.896612 0.183769 0.577902 ] [ 0.316231 0.896612 0.327902 ] [ 0.683769 0.103388 0.327902 ] [ 0.103388 0.816231 0.577902 ] [ 0.893145 0.384241 0.478855 ] [ 0.615759 0.393145 0.728855 ] [ 0.384241 0.606855 0.728855 ] [ 0.106855 0.615759 0.478855 ] [ 0.914686 0.170001 0.415561 ] [ 0.829999 0.414686 0.665561 ] [ 0.170001 0.585314 0.665561 ] [ 0.085314 0.829999 0.415561 ] [ 0.616111 0.893078 0.270404 ] [ 0.106922 0.116111 0.520404 ] [ 0.893078 0.883889 0.520404 ] [ 0.383889 0.106922 0.270404 ] [ 0.831304 0.912639 0.333539 ] [ 0.087361 0.331304 0.583539 ] [ 0.912639 0.668696 0.583539 ] [ 0.168696 0.087361 0.333539 ] [ 0.317755 0.392897 0.672459 ] [ 0.107103 0.317755 0.422459 ] [ 0.892897 0.682245 0.422459 ] [ 0.682245 0.607103 0.672459 ] [ 0.29566 0.986226 0.638675 ] [ 0.513774 0.29566 0.388675 ] [ 0.486226 0.70434 0.388675 ] [ 0.70434 0.013774 0.638675 ] [ 0.353994 0.837738 0.489251 ] [ 0.162262 0.853994 0.739251 ] [ 0.512842 0.809901 0.609639 ] [ 0.690099 0.512842 0.359639 ] [ 0.309901 0.487158 0.359639 ] [ 0.487158 0.190099 0.609639 ] [ 0.115204 0.601748 0.28414 ] [ 0.398252 0.615204 0.53414 ] [ 0.601748 0.384796 0.53414 ] [ 0.884796 0.398252 0.28414 ] [ 0.60825 0.883184 0.461894 ] [ 0.116816 0.10825 0.711894 ] [ 0.883184 0.89175 0.711894 ] [ 0.39175 0.116816 0.461894 ] [ 0.636321 0.656502 0.509625 ] [ 0.843498 0.636321 0.259625 ] [ 0.156502 0.363679 0.259625 ] [ 0.363679 0.343498 0.509625 ] [ 0.646006 0.162262 0.489251 ] [ 0.837738 0.146006 0.739251 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.1116165439 "source-unit" "angstrom" } "c" { "source-value" 16.6871257846 "source-unit" "angstrom" } }