{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.678538 0.762203 0.836696 ] [ 0.321462 0.237797 0.163304 ] [ 0.730854 0.307002 0.559171 ] [ 0.269146 0.692998 0.440829 ] [ 0.509629 0.763743 0.074831 ] [ 0.490371 0.236257 0.925169 ] [ 0.849956 0.757072 0.538827 ] [ 0.150044 0.242928 0.461173 ] [ 0.896184 0.467505 0.214453 ] [ 0.103816 0.532495 0.785547 ] ] } "species" { "source-value" [ "Sb" "I" "I" "I" "Cl" "Cl" "Cl" "Cl" "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" 7.57720344603 "source-unit" "angstrom" } "b" { "source-value" 7.83465043138 "source-unit" "angstrom" } "c" { "source-value" 8.12521350432 "source-unit" "angstrom" } "alpha" { "source-value" 94.5071875706 "source-unit" "degree" } "beta" { "source-value" 93.6037958679 "source-unit" "degree" } "gamma" { "source-value" 101.10452486 "source-unit" "degree" } }