{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.119506 0.688077 0.628907 ] [ 0.119506 0.311923 0.128907 ] [ 0.880494 0.688077 0.871093 ] [ 0.880494 0.311923 0.371093 ] [ 0.619506 0.188077 0.628907 ] [ 0.619506 0.811923 0.128907 ] [ 0.380494 0.188077 0.871093 ] [ 0.380494 0.811923 0.371093 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0 ] [ 0.106719 0.014317 0.88186 ] [ 0.128196 0.442568 0.851748 ] [ 0.143044 0.174967 0.704802 ] [ 0.106719 0.985683 0.38186 ] [ 0.128196 0.557432 0.351748 ] [ 0.143044 0.825033 0.204802 ] [ 0.856956 0.174967 0.795198 ] [ 0.871804 0.442568 0.648252 ] [ 0.893281 0.014317 0.61814 ] [ 0.856956 0.825033 0.295198 ] [ 0.871804 0.557432 0.148252 ] [ 0.893281 0.985683 0.11814 ] [ 0 0.129891 0.75 ] [ 0 0.870109 0.25 ] [ 0.606719 0.514317 0.88186 ] [ 0.628196 0.942568 0.851748 ] [ 0.643044 0.674967 0.704802 ] [ 0.606719 0.485683 0.38186 ] [ 0.628196 0.057432 0.351748 ] [ 0.643044 0.325033 0.204802 ] [ 0.356956 0.674967 0.795198 ] [ 0.371804 0.942568 0.648252 ] [ 0.393281 0.514317 0.61814 ] [ 0.356956 0.325033 0.295198 ] [ 0.371804 0.057432 0.148252 ] [ 0.393281 0.485683 0.11814 ] [ 0.5 0.629891 0.75 ] [ 0.5 0.370109 0.25 ] [ 0.096006 0.551347 0.897768 ] [ 0.167577 0.044616 0.95457 ] [ 0.096006 0.448653 0.397768 ] [ 0.19068 0.292758 0.697364 ] [ 0.167577 0.955384 0.45457 ] [ 0.19068 0.707242 0.197364 ] [ 0.80932 0.292758 0.802636 ] [ 0.832423 0.044616 0.54543 ] [ 0.80932 0.707242 0.302636 ] [ 0.903994 0.551347 0.602232 ] [ 0.832423 0.955384 0.04543 ] [ 0.903994 0.448653 0.102232 ] [ 0 0.983156 0.75 ] [ 0 0.016844 0.25 ] [ 0.596006 0.051347 0.897768 ] [ 0.667577 0.544616 0.95457 ] [ 0.596006 0.948653 0.397768 ] [ 0.69068 0.792758 0.697364 ] [ 0.667577 0.455384 0.45457 ] [ 0.69068 0.207242 0.197364 ] [ 0.30932 0.792758 0.802636 ] [ 0.332423 0.544616 0.54543 ] [ 0.30932 0.207242 0.302636 ] [ 0.403994 0.051347 0.602232 ] [ 0.332423 0.455384 0.04543 ] [ 0.403994 0.948653 0.102232 ] [ 0.5 0.483156 0.75 ] [ 0.5 0.516844 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Tl" "Tl" "Tl" "Tl" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 12.04818974 "source-unit" "angstrom" } "b" { "source-value" 6.61863529 "source-unit" "angstrom" } "c" { "source-value" 10.65964905 "source-unit" "angstrom" } "beta" { "source-value" 98.69181624 "source-unit" "degree" } }