{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.25 0.356951 0.846196 ] [ 0.75 0.643049 0.153804 ] [ 0.75 0.856951 0.653804 ] [ 0.25 0.143049 0.346196 ] [ 0.75 0.152668 0.341052 ] [ 0.25 0.847332 0.658948 ] [ 0.25 0.652668 0.158948 ] [ 0.75 0.347332 0.841052 ] [ 0.013791 0.625465 0.276318 ] [ 0.513791 0.374535 0.723682 ] [ 0.986209 0.125465 0.223682 ] [ 0.486209 0.874535 0.776318 ] [ 0.986209 0.374535 0.723682 ] [ 0.486209 0.625465 0.276318 ] [ 0.013791 0.874535 0.776318 ] [ 0.513791 0.125465 0.223682 ] [ 0.75 0.021663 0.501082 ] [ 0.25 0.978337 0.498918 ] [ 0.25 0.521663 0.998918 ] [ 0.75 0.478337 0.001082 ] [ 0.75 0.359285 0.410264 ] [ 0.25 0.640715 0.589736 ] [ 0.25 0.859285 0.089736 ] [ 0.75 0.140715 0.910264 ] [ 0.25 0.357447 0.434402 ] [ 0.75 0.642553 0.565598 ] [ 0.75 0.857447 0.065598 ] [ 0.25 0.142553 0.934402 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Si" "Si" "Si" "Si" "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" 5.81749413 "source-unit" "angstrom" } "b" { "source-value" 7.57317059 "source-unit" "angstrom" } "c" { "source-value" 7.77819289 "source-unit" "angstrom" } }