{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.75 0.5 ] [ 0.131372 0.253081 0.12472 ] [ 0.5 0.913635 0.25 ] [ 0.25 0.75 0 ] [ 0.131372 0.746919 0.62472 ] [ 0 0.75774 0.25 ] [ 0 0.916265 0.75 ] [ 0 0.24226 0.75 ] [ 0.245058 0.094136 0.99984 ] [ 0.245058 0.905864 0.49984 ] [ 0.754942 0.094136 0.50016 ] [ 0.754942 0.905864 0.00016 ] [ 0 0.083735 0.25 ] [ 0.868628 0.253081 0.37528 ] [ 0.5 0.086365 0.75 ] [ 0.868628 0.746919 0.87528 ] [ 0.25 0.25 0.5 ] [ 0.631372 0.753081 0.12472 ] [ 0 0.413635 0.25 ] [ 0.75 0.25 0 ] [ 0.631372 0.246919 0.62472 ] [ 0.5 0.25774 0.25 ] [ 0.5 0.416265 0.75 ] [ 0.5 0.74226 0.75 ] [ 0.745058 0.594136 0.99984 ] [ 0.745058 0.405864 0.49984 ] [ 0.254942 0.594136 0.50016 ] [ 0.254942 0.405864 0.00016 ] [ 0.5 0.583735 0.25 ] [ 0.368628 0.753081 0.37528 ] [ 0 0.586365 0.75 ] [ 0.368628 0.246919 0.87528 ] [ 0.375691 0.087815 0.375032 ] [ 0.375691 0.912185 0.875032 ] [ 0.624309 0.087815 0.124968 ] [ 0.624309 0.912185 0.624968 ] [ 0.875691 0.587815 0.375032 ] [ 0.875691 0.412185 0.875032 ] [ 0.124309 0.587815 0.124968 ] [ 0.124309 0.412185 0.624968 ] [ 0.875629 0.087587 0.874882 ] [ 0.875629 0.912413 0.374882 ] [ 0.124371 0.087587 0.625118 ] [ 0.124371 0.912413 0.125118 ] [ 0.375629 0.587587 0.874882 ] [ 0.375629 0.412413 0.374882 ] [ 0.624371 0.587587 0.625118 ] [ 0.624371 0.412413 0.125118 ] [ 0.214376 0.253094 0.316575 ] [ 0.039559 0.756981 0.431932 ] [ 0.714376 0.246906 0.816575 ] [ 0.424127 0.931095 0.068645 ] [ 0.575873 0.931095 0.431355 ] [ 0.543093 0.754893 0.932995 ] [ 0.327771 0.076528 0.182073 ] [ 0.930656 0.930553 0.567963 ] [ 0.069344 0.930553 0.932037 ] [ 0.830232 0.930602 0.18069 ] [ 0.672229 0.076528 0.317927 ] [ 0.830232 0.069398 0.68069 ] [ 0.169768 0.930602 0.31931 ] [ 0.327771 0.923472 0.682073 ] [ 0.169768 0.069398 0.81931 ] [ 0.930656 0.069447 0.067963 ] [ 0.069344 0.069447 0.432037 ] [ 0.672229 0.923472 0.817927 ] [ 0.460441 0.256981 0.068068 ] [ 0.424127 0.068905 0.568645 ] [ 0.575873 0.068905 0.931355 ] [ 0.285624 0.753094 0.183425 ] [ 0.960441 0.243019 0.568068 ] [ 0.785624 0.746906 0.683425 ] [ 0.714376 0.753094 0.316575 ] [ 0.539559 0.256981 0.431932 ] [ 0.214376 0.746906 0.816575 ] [ 0.924127 0.431095 0.068645 ] [ 0.075873 0.431095 0.431355 ] [ 0.043093 0.254893 0.932995 ] [ 0.827771 0.576528 0.182073 ] [ 0.430656 0.430553 0.567963 ] [ 0.569344 0.430553 0.932037 ] [ 0.330232 0.430602 0.18069 ] [ 0.172229 0.576528 0.317927 ] [ 0.330232 0.569398 0.68069 ] [ 0.669768 0.430602 0.31931 ] [ 0.827771 0.423472 0.682073 ] [ 0.669768 0.569398 0.81931 ] [ 0.430656 0.569447 0.067963 ] [ 0.569344 0.569447 0.432037 ] [ 0.172229 0.423472 0.817927 ] [ 0.960441 0.756981 0.068068 ] [ 0.924127 0.568905 0.568645 ] [ 0.075873 0.568905 0.931355 ] [ 0.785624 0.253094 0.183425 ] [ 0.460441 0.743019 0.568068 ] [ 0.285624 0.246906 0.683425 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "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" "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" 5.05581139 "source-unit" "angstrom" } "b" { "source-value" 8.78607929 "source-unit" "angstrom" } "c" { "source-value" 19.39852339 "source-unit" "angstrom" } "beta" { "source-value" 94.94086455 "source-unit" "degree" } }