{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.961206 0.805302 0.822865 ] [ 0.461206 0.694698 0.177135 ] [ 0.538794 0.194698 0.322865 ] [ 0.038794 0.305302 0.677135 ] [ 0.852083 0.911538 0.449446 ] [ 0.352083 0.588462 0.550554 ] [ 0.147917 0.411538 0.050554 ] [ 0.647917 0.088462 0.949446 ] [ 0.75062 0.485134 0.345715 ] [ 0.24938 0.985134 0.154285 ] [ 0.74938 0.514866 0.845715 ] [ 0.25062 0.014866 0.654285 ] [ 0.1261 0.606385 0.651421 ] [ 0.165362 0.627946 0.034407 ] [ 0.264193 0.656526 0.376825 ] [ 0.6261 0.893615 0.348579 ] [ 0.764193 0.843474 0.623175 ] [ 0.334638 0.372054 0.534407 ] [ 0.735807 0.156526 0.123175 ] [ 0.834638 0.127946 0.465593 ] [ 0.665362 0.872054 0.965593 ] [ 0.8739 0.106385 0.848579 ] [ 0.3739 0.393615 0.151421 ] [ 0.235807 0.343474 0.876825 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Se" "Se" "Se" "Se" "Cl" "Cl" "Cl" "Cl" "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" 6.58327165 "source-unit" "angstrom" } "b" { "source-value" 8.0606517 "source-unit" "angstrom" } "c" { "source-value" 8.88410096 "source-unit" "angstrom" } }