{ "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" [ [ 0.732458 0.827585 0.259493 ] [ 0.267542 0.172415 0.740507 ] [ 0.263549 0.674912 0.49818 ] [ 0.736451 0.325088 0.50182 ] [ 0.715258 0.845236 0.770324 ] [ 0.284742 0.154764 0.229676 ] [ 0 0.5 0 ] [ 0.762009 0.194224 0.992044 ] [ 0.812575 0.288409 0.182457 ] [ 0.187425 0.711591 0.817543 ] [ 0.237991 0.805776 0.007956 ] [ 0.896175 0.924279 0.730887 ] [ 0.103825 0.075721 0.269113 ] [ 0.780155 0.307161 0.052439 ] [ 0.828143 0.222217 0.393665 ] [ 0.495892 0.215622 0.449977 ] [ 0.881295 0.339477 0.726885 ] [ 0.717013 0.507927 0.430073 ] [ 0.171857 0.777783 0.606335 ] [ 0.504108 0.784378 0.550023 ] [ 0.767041 0.68182 0.88954 ] [ 0.118705 0.660523 0.273115 ] [ 0.331982 0.015281 0.114108 ] [ 0.668018 0.984719 0.885892 ] [ 0.219845 0.692839 0.947561 ] [ 0.282987 0.492073 0.569927 ] [ 0.232959 0.31818 0.11046 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cr" "Cr" "Cr" "Cr" "Cd" "H" "H" "H" "H" "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" 7.70983937319 "source-unit" "angstrom" } "b" { "source-value" 8.13315599978 "source-unit" "angstrom" } "c" { "source-value" 8.17140271273 "source-unit" "angstrom" } "alpha" { "source-value" 91.1472197436 "source-unit" "degree" } "beta" { "source-value" 116.903653005 "source-unit" "degree" } "gamma" { "source-value" 98.540371688 "source-unit" "degree" } }