{ "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 0.138707 0.25 ] [ 0 0.861293 0.75 ] [ 0.5 0.638707 0.25 ] [ 0.5 0.361293 0.75 ] [ 0.666927 0.065542 0.372829 ] [ 0.333073 0.065542 0.127171 ] [ 0.333073 0.934458 0.627171 ] [ 0.666927 0.934458 0.872829 ] [ 0.376138 0.041127 0.485597 ] [ 0.623862 0.041127 0.014403 ] [ 0.623862 0.958873 0.514403 ] [ 0.376138 0.958873 0.985597 ] [ 0.166927 0.565542 0.372829 ] [ 0.833073 0.565542 0.127171 ] [ 0.833073 0.434458 0.627171 ] [ 0.166927 0.434458 0.872829 ] [ 0.876138 0.541127 0.485597 ] [ 0.123862 0.541127 0.014403 ] [ 0.123862 0.458873 0.514403 ] [ 0.876138 0.458873 0.985597 ] [ 0.869606 0.934387 0.444858 ] [ 0.130394 0.934387 0.055142 ] [ 0.130394 0.065613 0.555142 ] [ 0.869606 0.065613 0.944858 ] [ 0.815665 0.839894 0.306647 ] [ 0.184335 0.839894 0.193353 ] [ 0.184335 0.160106 0.693353 ] [ 0.815665 0.160106 0.806647 ] [ 0.589735 0.028401 0.413593 ] [ 0.410265 0.028401 0.086407 ] [ 0.410265 0.971599 0.586407 ] [ 0.589735 0.971599 0.913593 ] [ 0.369606 0.434387 0.444858 ] [ 0.630394 0.434387 0.055142 ] [ 0.630394 0.565613 0.555142 ] [ 0.369606 0.565613 0.944858 ] [ 0.315665 0.339894 0.306647 ] [ 0.684335 0.339894 0.193353 ] [ 0.684335 0.660106 0.693353 ] [ 0.315665 0.660106 0.806647 ] [ 0.089735 0.528401 0.413593 ] [ 0.910265 0.528401 0.086407 ] [ 0.910265 0.471599 0.586407 ] [ 0.089735 0.471599 0.913593 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.4370764169 "source-unit" "angstrom" } "b" { "source-value" 6.1996462 "source-unit" "angstrom" } "c" { "source-value" 8.78726106706 "source-unit" "angstrom" } "beta" { "source-value" 103.128163632 "source-unit" "degree" } }