{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbna" } "basis-atom-coordinates" { "source-value" [ [ 0.761788 0.25 0.5 ] [ 0.738212 0.75 0 ] [ 0.238212 0.75 0.5 ] [ 0.261788 0.25 0 ] [ 0.754877 0.701309 0.338416 ] [ 0.754877 0.798691 0.661584 ] [ 0.745123 0.201309 0.161584 ] [ 0.745123 0.298691 0.838416 ] [ 0.245123 0.298691 0.661584 ] [ 0.245123 0.201309 0.338416 ] [ 0.254877 0.798691 0.838416 ] [ 0.254877 0.701309 0.161584 ] [ 0.590548 0.923127 0.387147 ] [ 0.590548 0.576873 0.612853 ] [ 0.909452 0.423127 0.112853 ] [ 0.909452 0.076873 0.887147 ] [ 0.409452 0.076873 0.612853 ] [ 0.409452 0.423127 0.387147 ] [ 0.090548 0.576873 0.887147 ] [ 0.090548 0.923127 0.112853 ] [ 0.00075 0.848145 0.291521 ] [ 0.00075 0.651855 0.708479 ] [ 0.49925 0.348145 0.208479 ] [ 0.49925 0.151855 0.791521 ] [ 0.39695 0.602067 0.069638 ] [ 0.39695 0.897933 0.930362 ] [ 0.10305 0.102067 0.430362 ] [ 0.10305 0.397933 0.569638 ] [ 0.60305 0.397933 0.930362 ] [ 0.60305 0.102067 0.069638 ] [ 0.89695 0.897933 0.569638 ] [ 0.89695 0.602067 0.430362 ] [ 0.50075 0.848145 0.208479 ] [ 0.50075 0.651855 0.791521 ] [ 0.99925 0.348145 0.291521 ] [ 0.99925 0.151855 0.708479 ] ] } "species" { "source-value" [ "Pb" "Pb" "Pb" "Pb" "I" "I" "I" "I" "I" "I" "I" "I" "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" 5.63974329 "source-unit" "angstrom" } "b" { "source-value" 6.17602248 "source-unit" "angstrom" } "c" { "source-value" 17.05650427 "source-unit" "angstrom" } }