{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.002065 0.166935 0.098464 ] [ 0.502065 0.333065 0.098464 ] [ 0.410692 0.923422 0.305133 ] [ 0.910692 0.576578 0.305133 ] [ 0.089308 0.423422 0.694867 ] [ 0.589308 0.076578 0.694867 ] [ 0.497935 0.666935 0.901536 ] [ 0.997935 0.833065 0.901536 ] [ 0.470007 0.124533 0.155506 ] [ 0.970007 0.375467 0.155506 ] [ 0.029993 0.624533 0.844494 ] [ 0.529993 0.875467 0.844494 ] [ 0.092935 0.024045 0.206804 ] [ 0.592935 0.475955 0.206804 ] [ 0.476661 0.774109 0.215674 ] [ 0.976661 0.725891 0.215674 ] [ 0.262129 0.504954 0.249439 ] [ 0.762129 0.995046 0.249439 ] [ 0.493972 0.620838 0.320691 ] [ 0.993972 0.879162 0.320691 ] [ 0.49964 0.258429 0.453014 ] [ 0.99964 0.241571 0.453014 ] [ 0.00036 0.758429 0.546986 ] [ 0.50036 0.741571 0.546986 ] [ 0.006028 0.120838 0.679309 ] [ 0.506028 0.379162 0.679309 ] [ 0.237871 0.004954 0.750561 ] [ 0.737871 0.495046 0.750561 ] [ 0.023339 0.274109 0.784326 ] [ 0.523339 0.225891 0.784326 ] [ 0.407065 0.524045 0.793196 ] [ 0.907065 0.975955 0.793196 ] [ 0.457629 0.838099 0.087913 ] [ 0.957629 0.661901 0.087913 ] [ 0.217949 0.085682 0.1563 ] [ 0.717949 0.414318 0.1563 ] [ 0.004657 0.810247 0.171404 ] [ 0.403557 0.452605 0.173951 ] [ 0.504657 0.689753 0.171404 ] [ 0.903557 0.047395 0.173951 ] [ 0.077688 0.478305 0.253765 ] [ 0.577688 0.021695 0.253765 ] [ 0.495926 0.234086 0.267886 ] [ 0.139211 0.946047 0.280404 ] [ 0.995926 0.265914 0.267886 ] [ 0.639211 0.553953 0.280404 ] [ 0.305692 0.583064 0.318836 ] [ 0.805692 0.916936 0.318836 ] [ 0.463113 0.80119 0.404168 ] [ 0.963113 0.69881 0.404168 ] [ 0.468453 0.341677 0.496265 ] [ 0.031547 0.841677 0.503735 ] [ 0.968453 0.158323 0.496265 ] [ 0.531547 0.658323 0.503735 ] [ 0.036887 0.30119 0.595832 ] [ 0.536887 0.19881 0.595832 ] [ 0.194308 0.083064 0.681164 ] [ 0.694308 0.416936 0.681164 ] [ 0.360789 0.446047 0.719596 ] [ 0.004074 0.734086 0.732114 ] [ 0.860789 0.053953 0.719596 ] [ 0.504074 0.765914 0.732114 ] [ 0.422312 0.978305 0.746235 ] [ 0.922312 0.521695 0.746235 ] [ 0.096443 0.952605 0.826049 ] [ 0.495343 0.310247 0.828596 ] [ 0.596443 0.547395 0.826049 ] [ 0.995343 0.189753 0.828596 ] [ 0.282051 0.585682 0.8437 ] [ 0.782051 0.914318 0.8437 ] [ 0.042371 0.338099 0.912087 ] [ 0.542371 0.161901 0.912087 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Cr" "Cr" "Cr" "Cr" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.133189 "source-unit" "angstrom" } "b" { "source-value" 15.6163037 "source-unit" "angstrom" } "c" { "source-value" 7.14835019 "source-unit" "angstrom" } "beta" { "source-value" 90.18361037 "source-unit" "degree" } }