{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.106765 0.927553 0.983079 ] [ 0.965002 0.107243 0.464397 ] [ 0.592893 0.781947 0.226062 ] [ 0.592325 0.779688 0.726498 ] [ 0.452914 0.591324 0.390185 ] [ 0.224373 0.548376 0.20521 ] [ 0.453842 0.589267 0.888167 ] [ 0.216359 0.549695 0.703729 ] [ 0.77667 0.454965 0.293637 ] [ 0.54966 0.409369 0.110878 ] [ 0.784482 0.450008 0.796475 ] [ 0.547615 0.408956 0.611178 ] [ 0.409912 0.219251 0.274104 ] [ 0.411032 0.221698 0.77365 ] [ 0.27518 0.865467 0.312165 ] [ 0.269675 0.869078 0.81046 ] [ 0.380748 0.728351 0.067002 ] [ 0.785426 0.784588 0.392317 ] [ 0.380102 0.725274 0.56811 ] [ 0.784259 0.784985 0.892752 ] [ 0.868004 0.624584 0.135934 ] [ 0.865489 0.619121 0.638998 ] [ 0.133604 0.380296 0.364408 ] [ 0.135012 0.380145 0.861897 ] [ 0.215085 0.215184 0.108861 ] [ 0.620422 0.270695 0.43403 ] [ 0.215063 0.215069 0.608253 ] [ 0.621613 0.274356 0.932764 ] [ 0.724825 0.135546 0.188803 ] [ 0.728649 0.132919 0.688996 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.54420511 "source-unit" "angstrom" } "b" { "source-value" 6.55963644 "source-unit" "angstrom" } "c" { "source-value" 13.1033653 "source-unit" "angstrom" } "alpha" { "source-value" 93.59407421 "source-unit" "degree" } "beta" { "source-value" 93.1462139 "source-unit" "degree" } "gamma" { "source-value" 93.56664424 "source-unit" "degree" } }