{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pa3" } "basis-atom-coordinates" { "source-value" [ [ 0.723381 0.223381 0.276619 ] [ 0.276619 0.723381 0.223381 ] [ 0.223381 0.276619 0.723381 ] [ 0.776619 0.776619 0.776619 ] [ 0.276619 0.776619 0.723381 ] [ 0.723381 0.276619 0.776619 ] [ 0.776619 0.723381 0.276619 ] [ 0.223381 0.223381 0.223381 ] [ 0.750127 0.03043 0.512105 ] [ 0.512105 0.750127 0.03043 ] [ 0.03043 0.512105 0.750127 ] [ 0.46957 0.487895 0.250127 ] [ 0.012105 0.749873 0.96957 ] [ 0.96957 0.012105 0.749873 ] [ 0.987895 0.249873 0.53043 ] [ 0.487895 0.250127 0.46957 ] [ 0.53043 0.987895 0.249873 ] [ 0.250127 0.46957 0.487895 ] [ 0.249873 0.53043 0.987895 ] [ 0.749873 0.96957 0.012105 ] [ 0.249873 0.96957 0.487895 ] [ 0.487895 0.249873 0.96957 ] [ 0.96957 0.487895 0.249873 ] [ 0.53043 0.512105 0.749873 ] [ 0.987895 0.250127 0.03043 ] [ 0.03043 0.987895 0.250127 ] [ 0.012105 0.750127 0.46957 ] [ 0.512105 0.749873 0.53043 ] [ 0.46957 0.012105 0.750127 ] [ 0.749873 0.53043 0.512105 ] [ 0.750127 0.46957 0.012105 ] [ 0.250127 0.03043 0.987895 ] [ 0.948984 0.051016 0.551016 ] [ 0.551016 0.948984 0.051016 ] [ 0.051016 0.551016 0.948984 ] [ 0.448984 0.448984 0.448984 ] [ 0.051016 0.948984 0.448984 ] [ 0.448984 0.051016 0.948984 ] [ 0.948984 0.448984 0.051016 ] [ 0.551016 0.551016 0.551016 ] [ 0.60731 0.10731 0.39269 ] [ 0.39269 0.60731 0.10731 ] [ 0.10731 0.39269 0.60731 ] [ 0.89269 0.89269 0.89269 ] [ 0.39269 0.89269 0.60731 ] [ 0.60731 0.39269 0.89269 ] [ 0.89269 0.60731 0.39269 ] [ 0.10731 0.10731 0.10731 ] [ 0.681311 0.073668 0.7267 ] [ 0.7267 0.681311 0.073668 ] [ 0.073668 0.7267 0.681311 ] [ 0.426332 0.2733 0.181311 ] [ 0.2267 0.818689 0.926332 ] [ 0.926332 0.2267 0.818689 ] [ 0.7733 0.318689 0.573668 ] [ 0.2733 0.181311 0.426332 ] [ 0.573668 0.7733 0.318689 ] [ 0.181311 0.426332 0.2733 ] [ 0.318689 0.573668 0.7733 ] [ 0.818689 0.926332 0.2267 ] [ 0.318689 0.926332 0.2733 ] [ 0.2733 0.318689 0.926332 ] [ 0.926332 0.2733 0.318689 ] [ 0.573668 0.7267 0.818689 ] [ 0.7733 0.181311 0.073668 ] [ 0.073668 0.7733 0.181311 ] [ 0.2267 0.681311 0.426332 ] [ 0.7267 0.818689 0.573668 ] [ 0.426332 0.2267 0.681311 ] [ 0.818689 0.573668 0.7267 ] [ 0.681311 0.426332 0.2267 ] [ 0.181311 0.073668 0.7733 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 12.42100939 "source-unit" "angstrom" } }