{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3m" } "basis-atom-coordinates" { "source-value" [ [ 0.83639 0.16361 0.171269 ] [ 0.327221 0.16361 0.171269 ] [ 0.83639 0.672779 0.171269 ] [ 0.503056 0.496944 0.504603 ] [ 0.993888 0.496944 0.504603 ] [ 0.503056 0.006112 0.504603 ] [ 0.169723 0.830277 0.837936 ] [ 0.660554 0.830277 0.837936 ] [ 0.169723 0.339446 0.837936 ] [ 0 0 0.314398 ] [ 0.666667 0.333333 0.647731 ] [ 0.333333 0.666667 0.981065 ] [ 0.801471 0.602941 0.892473 ] [ 0.801471 0.198529 0.892473 ] [ 0.397059 0.198529 0.892473 ] [ 0.202211 0.404423 0.111605 ] [ 0.202211 0.797789 0.111605 ] [ 0.595577 0.797789 0.111605 ] [ 0.468137 0.936275 0.225806 ] [ 0.468137 0.531863 0.225806 ] [ 0.063725 0.531863 0.225806 ] [ 0.868878 0.737756 0.444939 ] [ 0.868878 0.131122 0.444939 ] [ 0.262244 0.131122 0.444939 ] [ 0.134804 0.269608 0.55914 ] [ 0.134804 0.865196 0.55914 ] [ 0.730392 0.865196 0.55914 ] [ 0.535545 0.071089 0.778272 ] [ 0.535545 0.464455 0.778272 ] [ 0.928911 0.464455 0.778272 ] [ 0 0 0.998363 ] [ 0.666667 0.333333 0.331697 ] [ 0.333333 0.666667 0.66503 ] [ 0 0 0.692758 ] [ 0.666667 0.333333 0.026091 ] [ 0.333333 0.666667 0.359424 ] [ 0 0 0.606127 ] [ 0 0 0.404631 ] [ 0.110286 0.220571 0.72214 ] [ 0.110286 0.889714 0.72214 ] [ 0.779429 0.889714 0.72214 ] [ 0.218821 0.437642 0.948605 ] [ 0.218821 0.781179 0.948605 ] [ 0.562358 0.781179 0.948605 ] [ 0.873709 0.747418 0.871538 ] [ 0.873709 0.126291 0.871538 ] [ 0.252582 0.126291 0.871538 ] [ 0.128424 0.256848 0.131711 ] [ 0.128424 0.871576 0.131711 ] [ 0.743152 0.871576 0.131711 ] [ 0.666667 0.333333 0.93946 ] [ 0.666667 0.333333 0.737964 ] [ 0.776952 0.553905 0.055473 ] [ 0.776952 0.223048 0.055473 ] [ 0.446095 0.223048 0.055473 ] [ 0.885487 0.770975 0.281939 ] [ 0.885487 0.114513 0.281939 ] [ 0.229025 0.114513 0.281939 ] [ 0.540376 0.080752 0.204871 ] [ 0.540376 0.459624 0.204871 ] [ 0.919248 0.459624 0.204871 ] [ 0.795091 0.590182 0.465044 ] [ 0.795091 0.204909 0.465044 ] [ 0.409818 0.204909 0.465044 ] [ 0.333333 0.666667 0.272793 ] [ 0.333333 0.666667 0.071297 ] [ 0.443619 0.887238 0.388807 ] [ 0.443619 0.556381 0.388807 ] [ 0.112762 0.556381 0.388807 ] [ 0.552154 0.104308 0.615272 ] [ 0.552154 0.447846 0.615272 ] [ 0.895692 0.447846 0.615272 ] [ 0.207043 0.414085 0.538204 ] [ 0.207043 0.792957 0.538204 ] [ 0.585915 0.792957 0.538204 ] [ 0.461757 0.923515 0.798377 ] [ 0.461757 0.538243 0.798377 ] [ 0.076485 0.538243 0.798377 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "P" "P" "P" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Pb" "Pb" "Pb" "S" "S" "S" "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" 7.38567605 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }