{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.761826 0.082592 ] [ 0.25 0.261826 0.417408 ] [ 0.75 0.238174 0.917408 ] [ 0.75 0.738174 0.582592 ] [ 0.087654 0.888449 0.243255 ] [ 0.412346 0.388449 0.256745 ] [ 0.587654 0.111551 0.756745 ] [ 0.912346 0.611551 0.743255 ] [ 0.912346 0.111551 0.756745 ] [ 0.587654 0.611551 0.743255 ] [ 0.412346 0.888449 0.243255 ] [ 0.087654 0.388449 0.256745 ] [ 0.75 0.194643 0.144388 ] [ 0.75 0.694643 0.355612 ] [ 0.25 0.805357 0.855612 ] [ 0.25 0.305357 0.644388 ] [ 0.75 0.458387 0.168838 ] [ 0.75 0.958387 0.331162 ] [ 0.25 0.541613 0.831162 ] [ 0.25 0.041613 0.668838 ] [ 0.75 0.003318 0.127513 ] [ 0.75 0.503318 0.372487 ] [ 0.25 0.996682 0.872487 ] [ 0.25 0.496682 0.627513 ] [ 0.25 0.262087 0.021084 ] [ 0.25 0.762087 0.478916 ] [ 0.75 0.737913 0.978916 ] [ 0.75 0.237913 0.521084 ] [ 0.25 0.85361 0.21596 ] [ 0.25 0.35361 0.28404 ] [ 0.75 0.14639 0.78404 ] [ 0.75 0.64639 0.71596 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "S" "S" "S" "S" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "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" 4.82010837 "source-unit" "angstrom" } "b" { "source-value" 5.91767792 "source-unit" "angstrom" } "c" { "source-value" 20.41847487 "source-unit" "angstrom" } }