{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pb2_1m" } "basis-atom-coordinates" { "source-value" [ [ 0 0.931021 0.992733 ] [ 0 0.944655 0.208569 ] [ 0 0.055345 0.708569 ] [ 0 0.068979 0.492733 ] [ 0 0.430686 0.498856 ] [ 0 0.447772 0.308688 ] [ 0 0.552228 0.808688 ] [ 0 0.569314 0.998856 ] [ 0 0.750773 0.105264 ] [ 0 0.249227 0.605264 ] [ 0 0.243826 0.393927 ] [ 0.5 0.402989 0.694465 ] [ 0.5 0.597011 0.194465 ] [ 0 0.756174 0.893927 ] [ 0 0.764955 0.312563 ] [ 0.5 0.89813 0.586601 ] [ 0.5 0.10187 0.086601 ] [ 0 0.235045 0.812563 ] [ 0 0.258131 0.186065 ] [ 0.5 0.394529 0.913824 ] [ 0.5 0.605471 0.413824 ] [ 0 0.741869 0.686065 ] [ 0 0.750795 0.50028 ] [ 0.5 0.897203 0.80365 ] [ 0.5 0.102797 0.30365 ] [ 0 0.249205 0.00028 ] [ 0 0.743193 0.420502 ] [ 0 0.760583 0.580781 ] [ 0.5 0.790023 0.942613 ] [ 0.5 0.795494 0.161363 ] [ 0.5 0.869613 0.661058 ] [ 0 0.870738 0.753517 ] [ 0.5 0.904388 0.508563 ] [ 0.5 0.882712 0.285937 ] [ 0 0.933579 0.859989 ] [ 0 0.964287 0.087313 ] [ 0 0.035713 0.587313 ] [ 0 0.066421 0.359989 ] [ 0.5 0.117288 0.785937 ] [ 0.5 0.095612 0.008563 ] [ 0 0.129262 0.253517 ] [ 0.5 0.130387 0.161058 ] [ 0.5 0.204506 0.661363 ] [ 0.5 0.209977 0.442613 ] [ 0 0.239417 0.080781 ] [ 0 0.256807 0.920502 ] [ 0.5 0.288418 0.559176 ] [ 0.5 0.304854 0.339996 ] [ 0.5 0.364527 0.838526 ] [ 0 0.37435 0.742355 ] [ 0.5 0.402661 0.991621 ] [ 0.5 0.386121 0.206337 ] [ 0 0.432587 0.641443 ] [ 0 0.468538 0.41364 ] [ 0 0.531462 0.91364 ] [ 0 0.567413 0.141443 ] [ 0.5 0.613879 0.706337 ] [ 0.5 0.597339 0.491621 ] [ 0 0.62565 0.242355 ] [ 0.5 0.635473 0.338526 ] [ 0.5 0.695146 0.839996 ] [ 0.5 0.711582 0.059176 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Fe" "Fe" "Fe" "Fe" "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" 2.94015807 "source-unit" "angstrom" } "b" { "source-value" 9.17193698 "source-unit" "angstrom" } "c" { "source-value" 25.38955972 "source-unit" "angstrom" } }