{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.516011 0.666953 ] [ 0.25 0.983989 0.166953 ] [ 0.75 0.016011 0.833047 ] [ 0.25 0.483989 0.333047 ] [ 0.75 0.807816 0.45052 ] [ 0.25 0.692184 0.95052 ] [ 0.75 0.307816 0.04948 ] [ 0.25 0.192184 0.54948 ] [ 0.75 0.189869 0.459671 ] [ 0.25 0.310131 0.959671 ] [ 0.75 0.689869 0.040329 ] [ 0.25 0.810131 0.540329 ] [ 0.75 0.830146 0.600092 ] [ 0.25 0.669854 0.100092 ] [ 0.75 0.330146 0.899908 ] [ 0.25 0.169854 0.399908 ] [ 0.75 0.424729 0.408602 ] [ 0.25 0.075271 0.908602 ] [ 0.75 0.924729 0.091398 ] [ 0.25 0.575271 0.591398 ] [ 0.002435 0.207837 0.628359 ] [ 0.997565 0.292163 0.128359 ] [ 0.497565 0.707837 0.871641 ] [ 0.502435 0.792163 0.371641 ] [ 0.997565 0.792163 0.371641 ] [ 0.002435 0.707837 0.871641 ] [ 0.502435 0.292163 0.128359 ] [ 0.497565 0.207837 0.628359 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "B" "B" "B" "B" "Sb" "Sb" "Sb" "Sb" "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" 6.26393904 "source-unit" "angstrom" } "b" { "source-value" 9.95329059 "source-unit" "angstrom" } "c" { "source-value" 11.89801657 "source-unit" "angstrom" } }