{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.729115 0.15781 0.157327 ] [ 0.229115 0.34219 0.842673 ] [ 0.270885 0.65781 0.342673 ] [ 0.770885 0.84219 0.657327 ] [ 0.315069 0.646004 0.085683 ] [ 0.815069 0.853996 0.914317 ] [ 0.684931 0.146004 0.414317 ] [ 0.184931 0.353996 0.585683 ] [ 0.952405 0.108419 0.9813 ] [ 0.452405 0.391581 0.0187 ] [ 0.047595 0.608419 0.5187 ] [ 0.547595 0.891581 0.4813 ] [ 0.646395 0.0611 0.827974 ] [ 0.146395 0.4389 0.172026 ] [ 0.353605 0.5611 0.672026 ] [ 0.853605 0.9389 0.327974 ] [ 0.191254 0.908 0.152137 ] [ 0.691254 0.592 0.847863 ] [ 0.808746 0.408 0.347863 ] [ 0.308746 0.092 0.652137 ] [ 0.605735 0.648185 0.172253 ] [ 0.105735 0.851815 0.827747 ] [ 0.394265 0.148185 0.327747 ] [ 0.894265 0.351815 0.672253 ] [ 0.518383 0.859298 0.002711 ] [ 0.018383 0.640702 0.997289 ] [ 0.481617 0.359298 0.497289 ] [ 0.981617 0.140702 0.502711 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ga" "Ga" "Ga" "Ga" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.09273783 "source-unit" "angstrom" } "b" { "source-value" 5.76035909 "source-unit" "angstrom" } "c" { "source-value" 14.18373293 "source-unit" "angstrom" } }