{ "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 0.5 ] [ 0.5 0 0 ] [ 0.166812 0.325916 0.111997 ] [ 0.192616 0.435626 0.701947 ] [ 0.34439 0.349096 0.941677 ] [ 0.391655 0.57308 0.762822 ] [ 0.608345 0.42692 0.237178 ] [ 0.65561 0.650904 0.058323 ] [ 0.807384 0.564374 0.298053 ] [ 0.833188 0.674084 0.888003 ] [ 0.066668 0.949515 0.194227 ] [ 0.379662 0.256451 0.473985 ] [ 0.620338 0.743549 0.526015 ] [ 0.933332 0.050485 0.805773 ] [ 0.385468 0.274775 0.03906 ] [ 0.209296 0.500853 0.795428 ] [ 0.790704 0.499147 0.204572 ] [ 0.614532 0.725225 0.96094 ] ] } "species" { "source-value" [ "Cd" "Cu" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "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" 3.88422273 "source-unit" "angstrom" } "b" { "source-value" 7.26010109 "source-unit" "angstrom" } "c" { "source-value" 8.80244206 "source-unit" "angstrom" } "alpha" { "source-value" 87.42249592 "source-unit" "degree" } "beta" { "source-value" 82.39924407 "source-unit" "degree" } "gamma" { "source-value" 75.35890152 "source-unit" "degree" } }