{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.760179 0.342607 0.229575 ] [ 0.739821 0.842607 0.270425 ] [ 0.239821 0.657393 0.770425 ] [ 0.260179 0.157393 0.729575 ] [ 0.203705 0.797872 0.520529 ] [ 0.296295 0.297872 0.979471 ] [ 0.796295 0.202128 0.479471 ] [ 0.703705 0.702128 0.020529 ] [ 0.231699 0.982127 0.135633 ] [ 0.268301 0.482127 0.364367 ] [ 0.731699 0.517873 0.635633 ] [ 0.768301 0.017873 0.864367 ] [ 0.258549 0.104076 0.336973 ] [ 0.241451 0.604076 0.163027 ] [ 0.741451 0.895924 0.663027 ] [ 0.758549 0.395924 0.836973 ] [ 0.760272 0.095392 0.077914 ] [ 0.260272 0.404608 0.577914 ] [ 0.239728 0.904608 0.922086 ] [ 0.739728 0.595392 0.422086 ] [ 0.162464 0.010539 0.263502 ] [ 0.337536 0.510539 0.236498 ] [ 0.837536 0.989461 0.736498 ] [ 0.662464 0.489461 0.763502 ] [ 0.54647 0.112385 0.334227 ] [ 0.95353 0.612385 0.165773 ] [ 0.45353 0.887615 0.665773 ] [ 0.04647 0.387615 0.834227 ] [ 0.141508 0.260944 0.330368 ] [ 0.358492 0.760944 0.169632 ] [ 0.858492 0.739056 0.669632 ] [ 0.641508 0.239056 0.830368 ] [ 0.171168 0.032377 0.417689 ] [ 0.328832 0.532377 0.082311 ] [ 0.828832 0.967623 0.582311 ] [ 0.671168 0.467623 0.917689 ] [ 0.523139 0.148323 0.123496 ] [ 0.976861 0.648323 0.376504 ] [ 0.476861 0.851677 0.876504 ] [ 0.023139 0.351677 0.623496 ] [ 0.209621 0.401957 0.485959 ] [ 0.290379 0.901957 0.014041 ] [ 0.790379 0.598043 0.514041 ] [ 0.709621 0.098043 0.985959 ] [ 0.47917 0.301412 0.6007 ] [ 0.02083 0.801412 0.8993 ] [ 0.831218 0.939999 0.111038 ] [ 0.97917 0.198588 0.1007 ] [ 0.331218 0.560001 0.611038 ] [ 0.168782 0.060001 0.888962 ] [ 0.668782 0.439999 0.388962 ] [ 0.52083 0.698588 0.3993 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Mn" "Mn" "Mn" "Mn" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 5.41325310538 "source-unit" "angstrom" } "b" { "source-value" 9.1171603 "source-unit" "angstrom" } "c" { "source-value" 16.4447337175 "source-unit" "angstrom" } "beta" { "source-value" 90.3589561197 "source-unit" "degree" } }