{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc2m" } "basis-atom-coordinates" { "source-value" [ [ 0.082847 0 0 ] [ 0.022343 0.75 0.170307 ] [ 0.082847 0.5 0 ] [ 0.022343 0.25 0.829693 ] [ 0.582847 0 0.5 ] [ 0.522343 0.75 0.670307 ] [ 0.582847 0.5 0.5 ] [ 0.522343 0.25 0.329693 ] [ 0.047101 0.75 0.751611 ] [ 0.047101 0.25 0.248389 ] [ 0.547101 0.75 0.251611 ] [ 0.547101 0.25 0.748389 ] [ 0.838729 0.980825 0.269281 ] [ 0.737261 0.75 0.952352 ] [ 0.838729 0.519175 0.269281 ] [ 0.838729 0.480825 0.730719 ] [ 0.737261 0.25 0.047648 ] [ 0.838729 0.019175 0.730719 ] [ 0.338729 0.980825 0.769281 ] [ 0.237261 0.75 0.452352 ] [ 0.338729 0.519175 0.769281 ] [ 0.338729 0.480825 0.230719 ] [ 0.237261 0.25 0.547648 ] [ 0.338729 0.019175 0.230719 ] [ 0.920859 0.938916 0.160231 ] [ 0.218762 0.899987 0.833469 ] [ 0.868873 0.896865 0.676749 ] [ 0.685225 0.75 0.080588 ] [ 0.114874 0.75 0.359957 ] [ 0.918663 0.75 0.933143 ] [ 0.868873 0.603135 0.676749 ] [ 0.218762 0.600013 0.833469 ] [ 0.920859 0.561084 0.160231 ] [ 0.920859 0.438916 0.839769 ] [ 0.218762 0.399987 0.166531 ] [ 0.868873 0.396865 0.323251 ] [ 0.114874 0.25 0.640043 ] [ 0.918663 0.25 0.066857 ] [ 0.685225 0.25 0.919412 ] [ 0.868873 0.103135 0.323251 ] [ 0.218762 0.100013 0.166531 ] [ 0.920859 0.061084 0.839769 ] [ 0.420859 0.938916 0.660231 ] [ 0.718762 0.899987 0.333469 ] [ 0.368873 0.896865 0.176749 ] [ 0.185225 0.75 0.580588 ] [ 0.614874 0.75 0.859957 ] [ 0.418663 0.75 0.433143 ] [ 0.368873 0.603135 0.176749 ] [ 0.718762 0.600013 0.333469 ] [ 0.420859 0.561084 0.660231 ] [ 0.420859 0.438916 0.339769 ] [ 0.718762 0.399987 0.666531 ] [ 0.368873 0.396865 0.823251 ] [ 0.614874 0.25 0.140043 ] [ 0.418663 0.25 0.566857 ] [ 0.185225 0.25 0.419412 ] [ 0.368873 0.103135 0.823251 ] [ 0.718762 0.100013 0.666531 ] [ 0.420859 0.061084 0.339769 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Cr" "Cr" "Cr" "Cr" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "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" 7.14203855 "source-unit" "angstrom" } "b" { "source-value" 9.58374177 "source-unit" "angstrom" } "c" { "source-value" 9.68988322 "source-unit" "angstrom" } }