{ "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" [ [ 0.186956 0.822469 0.25298 ] [ 0.186956 0.677531 0.75298 ] [ 0.813044 0.177531 0.74702 ] [ 0.813044 0.322469 0.24702 ] [ 0.535253 0.976359 0.123912 ] [ 0.535253 0.523641 0.623912 ] [ 0.464747 0.023641 0.876088 ] [ 0.464747 0.476359 0.376088 ] [ 0.794367 0.520462 0.875062 ] [ 0.794367 0.979538 0.375062 ] [ 0.205633 0.479538 0.124938 ] [ 0.205633 0.020462 0.624938 ] [ 0.941526 0.830072 0.011475 ] [ 0.941526 0.669928 0.511475 ] [ 0.058474 0.169928 0.988525 ] [ 0.058474 0.330072 0.488525 ] [ 0.423298 0.669261 0.991571 ] [ 0.423298 0.830739 0.491571 ] [ 0.576702 0.330739 0.008429 ] [ 0.576702 0.169261 0.508429 ] [ 0.030419 0.561023 0.272702 ] [ 0.030419 0.938977 0.772702 ] [ 0.969581 0.438977 0.727298 ] [ 0.969581 0.061023 0.227298 ] [ 0.683126 0.787723 0.246031 ] [ 0.683126 0.712277 0.746031 ] [ 0.316874 0.212277 0.753969 ] [ 0.316874 0.287723 0.253969 ] [ 0.210874 0.079531 0.169015 ] [ 0.210874 0.420469 0.669015 ] [ 0.789126 0.920469 0.830985 ] [ 0.789126 0.579531 0.330985 ] [ 0.34764 0.431026 0.834196 ] [ 0.34764 0.068974 0.334196 ] [ 0.65236 0.568974 0.165804 ] [ 0.65236 0.931026 0.665804 ] [ 0.821201 0.706855 0.140448 ] [ 0.821201 0.793145 0.640448 ] [ 0.178799 0.293145 0.859552 ] [ 0.178799 0.206855 0.359552 ] [ 0.015644 0.790557 0.862122 ] [ 0.015644 0.709443 0.362122 ] [ 0.984356 0.209443 0.137878 ] [ 0.984356 0.290557 0.637878 ] [ 0.390919 0.740402 0.15503 ] [ 0.390919 0.759598 0.65503 ] [ 0.609081 0.259598 0.84497 ] [ 0.609081 0.240402 0.34497 ] [ 0.585212 0.757267 0.84736 ] [ 0.585212 0.742733 0.34736 ] [ 0.414788 0.242733 0.15264 ] [ 0.414788 0.257267 0.65264 ] [ 0.79113 0.547404 0.073898 ] [ 0.79113 0.952596 0.573898 ] [ 0.20887 0.452596 0.926102 ] [ 0.20887 0.047404 0.426102 ] [ 0.150469 0.947291 0.927411 ] [ 0.150469 0.552709 0.427411 ] [ 0.849531 0.052709 0.072589 ] [ 0.849531 0.447291 0.572589 ] [ 0.131227 0.575973 0.250558 ] [ 0.131227 0.924027 0.750558 ] [ 0.868773 0.424027 0.749442 ] [ 0.868773 0.075973 0.249442 ] [ 0.563397 0.822144 0.250112 ] [ 0.563397 0.677856 0.750112 ] [ 0.436603 0.177856 0.749888 ] [ 0.436603 0.322144 0.249888 ] [ 0.145019 0.008599 0.138768 ] [ 0.145019 0.491401 0.638768 ] [ 0.854981 0.991401 0.861232 ] [ 0.854981 0.508599 0.361232 ] [ 0.396445 0.501786 0.867668 ] [ 0.396445 0.998214 0.367668 ] [ 0.603555 0.498214 0.132332 ] [ 0.603555 0.001786 0.632332 ] [ 0.785485 0.790755 0.126761 ] [ 0.785485 0.709245 0.626761 ] [ 0.214515 0.209245 0.873239 ] [ 0.214515 0.290755 0.373239 ] [ 0.044559 0.707758 0.8807 ] [ 0.044559 0.792242 0.3807 ] [ 0.955441 0.292242 0.1193 ] [ 0.955441 0.207758 0.6193 ] [ 0.2687 0.721671 0.107877 ] [ 0.2687 0.778329 0.607877 ] [ 0.7313 0.278329 0.892123 ] [ 0.7313 0.221671 0.392123 ] [ 0.560597 0.783943 0.894764 ] [ 0.560597 0.716057 0.394764 ] [ 0.439403 0.216057 0.105236 ] [ 0.439403 0.283943 0.605236 ] [ 0.814767 0.558576 0.02439 ] [ 0.814767 0.941424 0.52439 ] [ 0.185233 0.441424 0.97561 ] [ 0.185233 0.058576 0.47561 ] [ 0.270518 0.947223 0.97711 ] [ 0.270518 0.552777 0.47711 ] [ 0.729482 0.052777 0.02289 ] [ 0.729482 0.447223 0.52289 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "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" "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" "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" 7.22072092 "source-unit" "angstrom" } "b" { "source-value" 11.12016986 "source-unit" "angstrom" } "c" { "source-value" 18.12338179 "source-unit" "angstrom" } "beta" { "source-value" 112.47158646 "source-unit" "degree" } }