{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.244474 0 0.287058 ] [ 0.42852 0 0.339519 ] [ 0.429515 0.5 0.337636 ] [ 0.073211 0 0.367989 ] [ 0.494205 0 0.789497 ] [ 0.178806 0 0.842887 ] [ 0.178372 0.5 0.833852 ] [ 0.323836 0.5 0.869788 ] [ 0.744474 0.5 0.287058 ] [ 0.92852 0.5 0.339519 ] [ 0.929515 0 0.337636 ] [ 0.573211 0.5 0.367989 ] [ 0.994205 0.5 0.789497 ] [ 0.678806 0.5 0.842887 ] [ 0.678372 0 0.833852 ] [ 0.823836 0 0.869788 ] [ 0.004016 0.24949 0.133698 ] [ 0.004016 0.75051 0.133698 ] [ 0.156972 0.252426 0.182194 ] [ 0.156972 0.747574 0.182194 ] [ 0.336408 0.747877 0.184924 ] [ 0.336408 0.252123 0.184924 ] [ 0.253827 0.749863 0.632277 ] [ 0.253827 0.250137 0.632277 ] [ 0.406216 0.749907 0.681984 ] [ 0.406216 0.250093 0.681984 ] [ 0.086908 0.248725 0.68562 ] [ 0.086908 0.751275 0.68562 ] [ 0.504016 0.74949 0.133698 ] [ 0.504016 0.25051 0.133698 ] [ 0.656972 0.752426 0.182194 ] [ 0.656972 0.247574 0.182194 ] [ 0.836408 0.247877 0.184924 ] [ 0.836408 0.752123 0.184924 ] [ 0.753827 0.249863 0.632277 ] [ 0.753827 0.750137 0.632277 ] [ 0.906216 0.249907 0.681984 ] [ 0.906216 0.750093 0.681984 ] [ 0.586908 0.748725 0.68562 ] [ 0.586908 0.251275 0.68562 ] [ 0.247939 0.249556 0.99555 ] [ 0.247939 0.750444 0.99555 ] [ 0.416636 0 0.000169 ] [ 0.415844 0.5 0.007702 ] [ 0.081803 0.5 0.996143 ] [ 0.084846 0 0.999951 ] [ 0.497185 0.749648 0.49646 ] [ 0.497185 0.250352 0.49646 ] [ 0.335581 0.5 0.503106 ] [ 0.331877 0 0.493573 ] [ 0.165455 0 0.501863 ] [ 0.166839 0.5 0.505959 ] [ 0.747939 0.749556 0.99555 ] [ 0.747939 0.250444 0.99555 ] [ 0.916636 0.5 0.000169 ] [ 0.915844 0 0.007702 ] [ 0.581803 0 0.996143 ] [ 0.584846 0.5 0.999951 ] [ 0.997185 0.249648 0.49646 ] [ 0.997185 0.750352 0.49646 ] [ 0.835581 0 0.503106 ] [ 0.831877 0.5 0.493573 ] [ 0.665455 0.5 0.501863 ] [ 0.666839 0 0.505959 ] [ 0.463458 0.5 0.034401 ] [ 0.46498 0 0.021589 ] [ 0.13331 0 0.026947 ] [ 0.130048 0.5 0.018227 ] [ 0.052431 0.5 0.127994 ] [ 0.055221 0 0.134286 ] [ 0.387385 0 0.130923 ] [ 0.386505 0.5 0.139872 ] [ 0.225758 0.230886 0.142122 ] [ 0.225758 0.769114 0.142122 ] [ 0.312589 0 0.337977 ] [ 0.317388 0.5 0.351393 ] [ 0.143569 0 0.352216 ] [ 0.152809 0.5 0.346486 ] [ 0.470337 0.748442 0.355113 ] [ 0.470337 0.251558 0.355113 ] [ 0.044869 0.233368 0.48899 ] [ 0.044869 0.766632 0.48899 ] [ 0.213836 0.5 0.546568 ] [ 0.213982 0 0.510546 ] [ 0.379912 0 0.51564 ] [ 0.384503 0.5 0.527447 ] [ 0.302267 0 0.624768 ] [ 0.306424 0.5 0.637758 ] [ 0.139001 0 0.640132 ] [ 0.134733 0.5 0.630119 ] [ 0.475251 0.767301 0.643525 ] [ 0.475251 0.232699 0.643525 ] [ 0.062495 0.5 0.841506 ] [ 0.066899 0 0.847512 ] [ 0.400383 0 0.842413 ] [ 0.396111 0.5 0.854511 ] [ 0.221181 0.249778 0.853807 ] [ 0.221181 0.750222 0.853807 ] [ 0.29448 0.731345 0.988352 ] [ 0.29448 0.268655 0.988352 ] [ 0.963458 0 0.034401 ] [ 0.96498 0.5 0.021589 ] [ 0.63331 0.5 0.026947 ] [ 0.630048 0 0.018227 ] [ 0.552431 0 0.127994 ] [ 0.555221 0.5 0.134286 ] [ 0.887385 0.5 0.130923 ] [ 0.886505 0 0.139872 ] [ 0.725758 0.730886 0.142122 ] [ 0.725758 0.269114 0.142122 ] [ 0.812589 0.5 0.337977 ] [ 0.817388 0 0.351393 ] [ 0.643569 0.5 0.352216 ] [ 0.652809 0 0.346486 ] [ 0.970337 0.248442 0.355113 ] [ 0.970337 0.751558 0.355113 ] [ 0.544869 0.733368 0.48899 ] [ 0.544869 0.266632 0.48899 ] [ 0.713836 0 0.546568 ] [ 0.713982 0.5 0.510546 ] [ 0.879912 0.5 0.51564 ] [ 0.884503 0 0.527447 ] [ 0.802267 0.5 0.624768 ] [ 0.806424 0 0.637758 ] [ 0.639001 0.5 0.640132 ] [ 0.634733 0 0.630119 ] [ 0.975251 0.267301 0.643525 ] [ 0.975251 0.732699 0.643525 ] [ 0.562495 0 0.841506 ] [ 0.566899 0.5 0.847512 ] [ 0.900383 0.5 0.842413 ] [ 0.896111 0 0.854511 ] [ 0.721181 0.749778 0.853807 ] [ 0.721181 0.250222 0.853807 ] [ 0.79448 0.231345 0.988352 ] [ 0.79448 0.768655 0.988352 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" "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" 28.60876193 "source-unit" "angstrom" } "b" { "source-value" 6.34392096 "source-unit" "angstrom" } "c" { "source-value" 8.29543585 "source-unit" "angstrom" } "beta" { "source-value" 90.38184537 "source-unit" "degree" } }